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OPTIMOL: Molecular and Macromolecular Optimization Package 19-May-98 09:00:08
SGI double-precision version ... Updated 5/6/98
SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
MMFF FORCE FIELD being read in ...
Parameters are being taken from /.../merck.com/fs/product/IRIX/6.2/macromodel5.
99 ATOM-TYPE DEFINITIONS READ FROM /.../merck.com/fs/product/IRIX/6.2/macromo
95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
99 VDW PARAMETERS READ FROM MMFFVDW.PAR
493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
Enter the format for the SUBJECT MOLECULE
FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4): # 0
Enter the input file name: # MMFF94.ffd
INPUT FILE: MMFF94.ffd
Subject Molecule:
AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY 981051405
Structure Name: AGLYSL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR
H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR
O5 #9 OC=O O6 #10 O=CO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23
H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8
O5 #9 6 O6 #10 7
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000
O5 #9 0.000 O6 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360
H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990
O5 #9 -0.650 O6 #10 -0.570
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.87431
Bond Stretching 0.55684
Angle Bending 1.38460
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24423
Bond Torsion
Rotatable Bonds -4.71331
Ring Bonds 0.00000
Total Torsion -4.71331
Nonbonded
vdW Repulsion 6.39004
vdW Attraction -3.60352
Net vdW 2.78652
Electrostatic 26.61543
RMS gradient = 1.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 3 0 1.528 1.492 0.036 0.373 4.190
C1 #1 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 H6 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #1 N1 #8 1 8 0 1.471 1.451 0.020 0.146 5.084
C2 #2 O5 #9 3 6 0 1.354 1.355 -0.001 0.001 5.801
C2 #2 O6 #10 3 7 0 1.223 1.222 0.001 0.001 12.950
H1 #3 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490
H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403
TOTAL BOND STRAIN ENERGY = 0.5568
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 108.385 0.442 0.003 0.650
C2 C1 #1 H6 3 1 5 0 108.828 108.385 0.443 0.003 0.650
C2 C1 #1 N1 3 1 8 0 111.374 105.837 5.537 0.773 1.197
H5 C1 #1 H6 5 1 5 0 109.727 108.836 0.891 0.009 0.516
H5 C1 #1 N1 5 1 8 0 109.034 110.297 -1.263 0.023 0.653
H6 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653
C1 C2 #2 O5 1 3 6 0 112.959 109.716 3.243 0.235 1.043
C1 C2 #2 O6 1 3 7 0 124.631 124.410 0.221 0.001 0.938
O5 C2 #2 O6 6 3 7 0 122.410 124.425 -2.015 0.104 1.155
C1 N1 #8 H1 1 8 23 0 107.949 109.062 -1.113 0.021 0.763
C1 N1 #8 H3 1 8 23 0 107.948 109.062 -1.114 0.021 0.763
H1 N1 #8 H3 23 8 23 0 103.023 105.998 -2.975 0.118 0.595
C2 O5 #9 H7 3 6 24 0 113.956 111.948 2.008 0.051 0.583
TOTAL ANGLE STRAIN ENERGY = 1.3846
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 H5 3 1 5 0 108.827 0.442 0.036 0.006 0.157
H5 C1 #1 C2 5 1 3 0 108.827 0.442 0.001 0.000 0.115
C2 C1 #1 H6 3 1 5 0 108.828 0.443 0.036 0.006 0.157
H6 C1 #1 C2 5 1 3 0 108.828 0.443 0.001 0.000 0.115
C2 C1 #1 N1 3 1 8 0 111.374 5.537 0.036 0.152 0.300
N1 C1 #1 C2 8 1 3 0 111.374 5.537 0.020 0.085 0.300
H5 C1 #1 H6 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H6 C1 #1 H5 5 1 5 0 109.727 0.891 0.001 0.000 0.115
H5 C1 #1 N1 5 1 8 0 109.034 -1.263 0.001 0.000 0.027
N1 C1 #1 H5 8 1 5 0 109.034 -1.263 0.020 -0.023 0.358
H6 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027
N1 C1 #1 H6 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358
C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.036 0.100 0.338
O5 C2 #2 C1 6 3 1 0 112.959 3.243 -0.001 -0.008 0.732
C1 C2 #2 O6 1 3 7 0 124.631 0.221 0.036 0.003 0.154
O6 C2 #2 C1 7 3 1 0 124.631 0.221 0.001 0.001 0.856
O5 C2 #2 O6 6 3 7 0 122.410 -2.015 -0.001 0.003 0.494
O6 C2 #2 O5 7 3 6 0 122.410 -2.015 0.001 -0.003 0.578
C1 N1 #8 H1 1 8 23 0 107.949 -1.113 0.020 -0.018 0.309
H1 N1 #8 C1 23 8 1 0 107.949 -1.113 0.005 -0.002 0.135
C1 N1 #8 H3 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309
H3 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135
H1 N1 #8 H3 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
H3 N1 #8 H1 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190
C2 O5 #9 H7 3 6 24 0 113.956 2.008 -0.001 -0.002 0.215
H7 O5 #9 C2 24 6 3 0 113.956 2.008 -0.005 -0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 O5 O6 #10 1 3 6 7 0.000 0.000 0.141
C1 C2 O6 O5 #9 1 3 7 6 0.000 0.000 0.141
O5 C2 O6 C1 #1 6 3 7 1 0.000 0.000 0.141
C1 N1 H1 H3 #4 1 8 23 23 62.844 0.000 0.000
C1 N1 H3 H1 #3 1 8 23 23 -62.843 0.000 0.000
H1 N1 H3 C1 #1 23 8 23 1 60.320 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 O5 #9 H7 1 3 6 24 0 -0.002 -1.711 -1.166 5.078 -0.545
C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.362 -0.196 0.000 -0.300 0.500
C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.364 -0.196 0.000 -0.300 0.500
H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.744 -0.463 -0.152 -0.440 0.357
H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.471 0.002 -0.152 -0.440 0.357
H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.744 -0.463 -0.152 -0.440 0.357
H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.769 -0.466 0.000 -0.624 0.330
H5 C1 #1 C2 #2 O6 5 1 3 7 0 120.229 -0.579 0.659 -1.407 0.308
H6 C1 #1 C2 #2 O5 5 1 3 6 0 59.770 -0.466 0.000 -0.624 0.330
H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.231 -0.579 0.659 -1.407 0.308
H7 O5 #9 C2 #2 O6 24 6 3 7 0 180.000 0.000 1.662 6.152 -0.058
N1 C1 #1 C2 #2 O5 8 1 3 6 0 -179.998 0.000 0.000 0.400 0.300
N1 C1 #1 C2 #2 O6 8 1 3 7 0 0.000 0.400 0.000 0.400 0.400
TOTAL TORSION STRAIN ENERGY = -4.7133
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.689 2.787 6.390 -3.604 26.615 -4.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #3 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H3 #4 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033
H5 #5 H1 #3 2.399 0.023 0.136 -0.114 0.000 2.792 0.021
H5 #5 H3 #4 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H1 #3 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #6 H3 #4 2.399 0.023 0.136 -0.113 0.000 2.792 0.021
H7 #7 C1 #1 2.402 0.685 1.177 -0.492 16.809 3.276 0.033
H7 #7 H5 #5 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #7 H6 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
O5 #9 H5 #5 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 H6 #6 2.671 0.196 0.488 -0.293 0.000 3.325 0.035
O5 #9 N1 #8 3.684 -0.065 0.112 -0.176 42.926 3.827 0.069
O6 #10 H5 #5 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 H6 #6 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
O6 #10 N1 #8 2.784 1.431 2.445 -1.014 49.597 3.805 0.067
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # obey
Enter the name of the file to be OBEYed: # ANAL.OBY
OBEY FILE: ANAL.OBY
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 981051405
New Structure Name/Conformational Index: AMHTAR01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR
O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR
C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC
H3 #13 HOR H4 #14 HOR H5 #15 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6
O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1
C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5
H3 #13 21 H4 #14 21 H5 #15 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680
O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341
C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000
H3 #13 0.400 H4 #14 0.400 H5 #15 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.18012
Bond Stretching 1.56436
Angle Bending 6.83462
Out-of-Plane Bending 0.22449
Stretch-Bend 0.52836
Bond Torsion
Rotatable Bonds 1.71146
Ring Bonds 0.00000
Total Torsion 1.71146
Nonbonded
vdW Repulsion 22.39411
vdW Attraction -12.61472
Net vdW 9.77939
Electrostatic 45.53744
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 6 3 0 1.356 1.355 0.001 0.000 5.801
O1 #1 H5 #15 6 24 0 0.978 0.981 -0.003 0.005 7.403
O2 #2 C1 #7 7 3 0 1.223 1.222 0.001 0.002 12.950
O3 #3 C2 #8 6 1 0 1.433 1.418 0.015 0.077 5.047
O3 #3 H3 #13 6 21 0 0.984 0.972 0.012 0.073 7.794
O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.373 5.047
O4 #4 H4 #14 6 21 0 0.987 0.972 0.015 0.117 7.794
O5 #5 C4 #10 32 41 0 1.262 1.261 0.001 0.001 9.756
O6 #6 C4 #10 32 41 0 1.269 1.261 0.008 0.043 9.756
C1 #7 C2 #8 3 1 0 1.527 1.492 0.035 0.348 4.190
C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.131 4.258
C2 #8 H1 #11 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #9 C4 #10 1 41 0 1.549 1.510 0.039 0.385 3.830
C3 #9 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.5644
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 111.948 -10.195 1.423 0.583
C2 O3 #3 H3 1 6 21 0 103.389 106.503 -3.114 0.172 0.793
C3 O4 #4 H4 1 6 21 0 102.116 106.503 -4.387 0.345 0.793
O1 C1 #7 O2 6 3 7 0 118.212 124.425 -6.213 1.020 1.155
O1 C1 #7 C2 6 3 1 0 113.156 109.716 3.440 0.264 1.043
O2 C1 #7 C2 7 3 1 0 128.501 124.410 4.091 0.334 0.938
O3 C2 #8 C1 6 1 3 0 111.830 104.112 7.718 0.652 0.528
O3 C2 #8 C3 6 1 1 0 112.063 108.133 3.930 0.327 0.992
O3 C2 #8 H1 6 1 5 0 106.123 108.577 -2.454 0.105 0.781
C1 C2 #8 C3 3 1 1 0 110.349 107.517 2.832 0.134 0.777
C1 C2 #8 H1 3 1 5 0 105.559 108.385 -2.826 0.116 0.650
C3 C2 #8 H1 1 1 5 0 110.641 110.549 0.092 0.000 0.636
O4 C3 #9 C2 6 1 1 0 112.678 108.133 4.545 0.435 0.992
O4 C3 #9 C4 6 1 41 0 108.504 106.467 2.037 0.120 1.333
O4 C3 #9 H2 6 1 5 0 106.428 108.577 -2.149 0.080 0.781
C2 C3 #9 C4 1 1 41 0 111.158 98.422 12.736 1.069 0.330
C2 C3 #9 H2 1 1 5 0 110.661 110.549 0.112 0.000 0.636
C4 C3 #9 H2 41 1 5 0 107.147 108.904 -1.757 0.036 0.525
O5 C4 #10 O6 32 41 32 0 129.868 130.600 -0.732 0.014 1.181
O5 C4 #10 C3 32 41 1 0 116.884 114.689 2.195 0.126 1.209
O6 C4 #10 C3 32 41 1 0 113.159 114.689 -1.530 0.063 1.209
TOTAL ANGLE STRAIN ENERGY = 6.8346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H5 3 6 24 0 101.753 -10.195 0.001 -0.006 0.215
H5 O1 #1 C1 24 6 3 0 101.753 -10.195 -0.003 0.005 0.064
C2 O3 #3 H3 1 6 21 0 103.389 -3.114 0.015 -0.030 0.256
H3 O3 #3 C2 21 6 1 0 103.389 -3.114 0.012 -0.013 0.143
C3 O4 #4 H4 1 6 21 0 102.116 -4.387 0.033 -0.093 0.256
H4 O4 #4 C3 21 6 1 0 102.116 -4.387 0.015 -0.023 0.143
O1 C1 #7 O2 6 3 7 0 118.212 -6.213 0.001 -0.008 0.494
O2 C1 #7 O1 7 3 6 0 118.212 -6.213 0.001 -0.012 0.578
O1 C1 #7 C2 6 3 1 0 113.156 3.440 0.001 0.006 0.732
C2 C1 #7 O1 1 3 6 0 113.156 3.440 0.035 0.103 0.338
O2 C1 #7 C2 7 3 1 0 128.501 4.091 0.001 0.011 0.856
C2 C1 #7 O2 1 3 7 0 128.501 4.091 0.035 0.056 0.154
O3 C2 #8 C1 6 1 3 0 111.830 7.718 0.015 0.131 0.456
C1 C2 #8 O3 3 1 6 0 111.830 7.718 0.035 -0.025 -0.036
O3 C2 #8 C3 6 1 1 0 112.063 3.930 0.015 0.061 0.417
C3 C2 #8 O3 1 1 6 0 112.063 3.930 0.021 0.036 0.173
O3 C2 #8 H1 6 1 5 0 106.123 -2.454 0.015 -0.040 0.436
H1 C2 #8 O3 5 1 6 0 106.123 -2.454 0.005 0.000 0.013
C1 C2 #8 C3 3 1 1 0 110.349 2.832 0.035 0.023 0.092
C3 C2 #8 C1 1 1 3 0 110.349 2.832 0.021 0.032 0.211
C1 C2 #8 H1 3 1 5 0 105.559 -2.826 0.035 -0.039 0.157
H1 C2 #8 C1 5 1 3 0 105.559 -2.826 0.005 -0.004 0.115
C3 C2 #8 H1 1 1 5 0 110.641 0.092 0.021 0.001 0.227
H1 C2 #8 C3 5 1 1 0 110.641 0.092 0.005 0.000 0.070
O4 C3 #9 C2 6 1 1 0 112.678 4.545 0.033 0.158 0.417
C2 C3 #9 O4 1 1 6 0 112.678 4.545 0.021 0.042 0.173
O4 C3 #9 C4 6 1 41 0 108.504 2.037 0.033 0.051 0.300
C4 C3 #9 O4 41 1 6 0 108.504 2.037 0.039 0.060 0.300
O4 C3 #9 H2 6 1 5 0 106.428 -2.149 0.033 -0.078 0.436
H2 C3 #9 O4 5 1 6 0 106.428 -2.149 0.003 0.000 0.013
C2 C3 #9 C4 1 1 41 0 111.158 12.736 0.021 0.082 0.122
C4 C3 #9 C2 41 1 1 0 111.158 12.736 0.039 0.063 0.051
C2 C3 #9 H2 1 1 5 0 110.661 0.112 0.021 0.001 0.227
H2 C3 #9 C2 5 1 1 0 110.661 0.112 0.003 0.000 0.070
C4 C3 #9 H2 41 1 5 0 107.147 -1.757 0.039 -0.020 0.118
H2 C3 #9 C4 5 1 41 0 107.147 -1.757 0.003 -0.001 0.093
O5 C4 #10 O6 32 41 32 0 129.868 -0.732 0.001 -0.001 0.652
O6 C4 #10 O5 32 41 32 0 129.868 -0.732 0.008 -0.009 0.652
O5 C4 #10 C3 32 41 1 0 116.884 2.195 0.001 0.005 0.943
C3 C4 #10 O5 1 41 32 0 116.884 2.195 0.039 0.108 0.503
O6 C4 #10 C3 32 41 1 0 113.159 -1.530 0.008 -0.029 0.943
C3 C4 #10 O6 1 41 32 0 113.159 -1.530 0.039 -0.075 0.503
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5284
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #8 6 3 7 1 -3.509 0.038 0.141
O1 C1 C2 O2 #2 6 3 1 7 3.362 0.035 0.141
O2 C1 C2 O1 #1 7 3 1 6 -3.951 0.048 0.141
O5 C4 O6 C3 #9 32 41 32 1 3.295 0.042 0.178
O5 C4 C3 O6 #6 32 41 1 32 -2.835 0.031 0.178
O6 C4 C3 O5 #5 32 41 1 32 2.750 0.030 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2245
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 C2 #8 O3 6 3 1 6 0 -176.089 0.007 0.447 0.652 0.318
O1 C1 #7 C2 #8 C3 6 3 1 1 0 58.451 -0.331 -0.117 -0.333 0.202
O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.123 -0.478 0.000 -0.624 0.330
O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.586 1.660 1.662 6.152 -0.058
O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.387 -0.534 -0.395 0.730 -0.139
O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.847 0.580 0.825 0.139 0.325
O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.579 -0.669 0.659 -1.407 0.308
O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.269 1.417 0.408 1.397 0.961
O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.774 0.000 0.000 0.000 0.300
O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.709 0.002 -0.654 1.072 0.279
O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.059 -0.521 -0.679 -0.029 0.000
O4 C3 #9 C2 #8 H1 6 1 1 5 0 178.509 0.001 -0.654 1.072 0.279
O4 C3 #9 C4 #10 O5 6 1 41 32 0 137.174 0.277 0.000 0.600 0.000
O4 C3 #9 C4 #10 O6 6 1 41 32 0 -39.742 0.245 0.000 0.600 0.000
O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.737 0.061 0.000 1.263 0.000
O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.284 -0.096 0.000 0.000 -0.106
O6 C4 #10 C3 #9 C2 32 41 1 1 0 -164.179 0.094 0.000 1.263 0.000
O6 C4 #10 C3 #9 H2 32 41 1 5 0 74.799 -0.015 0.000 0.000 -0.106
C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.354 -0.006 -1.652 -1.660 0.283
C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.898 0.003 0.000 0.000 0.300
C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.963 -0.157 -0.256 0.058 0.000
C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.230 0.003 -1.166 5.078 -0.545
C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.728 0.220 0.000 0.270 0.237
C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.137 0.199 0.000 0.270 0.237
C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.198 0.135 0.000 0.000 0.200
C4 C3 #9 C2 #8 H1 41 1 1 5 0 -59.448 0.000 0.000 0.000 -0.141
H1 C2 #8 O3 #3 H3 5 1 6 21 0 61.735 0.226 0.596 -0.276 0.346
H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.487 -0.815 0.284 -1.386 0.314
H2 C3 #9 O4 #4 H4 5 1 6 21 0 -91.813 0.202 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.7115
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.028 9.779 22.394 -12.615 45.537 1.711
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.655 -0.074 0.054 -0.128 29.714 3.558 0.076
O3 #3 O2 #2 2.846 0.387 0.999 -0.612 33.333 3.526 0.076
O4 #4 O1 #1 3.493 -0.076 0.097 -0.172 41.433 3.558 0.076
O4 #4 O2 #2 3.681 -0.071 0.044 -0.115 34.502 3.526 0.076
O4 #4 O3 #3 2.976 0.184 0.672 -0.487 38.058 3.558 0.076
O5 #5 O3 #3 2.832 0.570 1.278 -0.708 70.507 3.590 0.076
O5 #5 O4 #4 3.477 -0.073 0.114 -0.188 43.216 3.590 0.076
O6 #6 O3 #3 4.023 -0.055 0.017 -0.072 49.901 3.590 0.076
O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.235 3.590 0.076
C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.776 3.799 0.067
C1 #7 O5 #5 4.209 -0.053 0.020 -0.073 -46.246 3.823 0.068
C2 #8 O5 #5 2.703 2.015 3.252 -1.237 -27.765 3.795 0.069
C2 #8 O6 #6 3.654 -0.065 0.111 -0.177 -20.633 3.795 0.069
C3 #9 O1 #1 2.908 0.719 1.450 -0.731 -9.521 3.771 0.068
C3 #9 O2 #2 3.540 -0.057 0.136 -0.193 -6.880 3.747 0.067
C4 #10 O1 #1 4.323 -0.045 0.012 -0.057 -44.723 3.799 0.067
C4 #10 O3 #3 2.959 0.613 1.291 -0.678 -50.985 3.799 0.067
C4 #10 C1 #7 3.889 -0.067 0.092 -0.159 37.752 3.984 0.068
H1 #11 O1 #1 2.635 0.245 0.564 -0.319 0.000 3.325 0.035
H1 #11 O2 #2 3.090 -0.030 0.077 -0.107 0.000 3.280 0.036
H1 #11 O4 #4 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H1 #11 O5 #5 2.564 0.437 0.840 -0.403 0.000 3.368 0.034
H1 #11 C4 #10 2.785 0.317 0.624 -0.307 0.000 3.633 0.027
H2 #12 O1 #1 2.585 0.332 0.693 -0.361 0.000 3.325 0.035
H2 #12 O3 #3 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035
H2 #12 O5 #5 3.012 -0.004 0.138 -0.143 0.000 3.368 0.034
H2 #12 O6 #6 2.727 0.164 0.436 -0.271 0.000 3.368 0.034
H2 #12 C1 #7 2.736 0.404 0.748 -0.344 0.000 3.633 0.027
H2 #12 H1 #11 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H3 #13 O5 #5 2.087 0.045 0.164 -0.119 -55.947 2.494 0.019
H3 #13 C1 #7 3.256 -0.033 0.039 -0.071 19.861 3.299 0.033
H3 #13 C3 #9 2.555 0.297 0.628 -0.331 6.655 3.276 0.033
H3 #13 C4 #10 2.493 0.461 0.863 -0.402 47.324 3.299 0.033
H3 #13 H1 #11 2.221 0.138 0.324 -0.186 0.000 2.792 0.021
H4 #14 O6 #6 2.013 0.094 0.244 -0.150 -57.936 2.494 0.019
H4 #14 C2 #8 3.201 -0.033 0.044 -0.077 10.448 3.276 0.033
H4 #14 C4 #10 2.259 1.458 2.211 -0.753 39.083 3.299 0.033
H4 #14 H2 #12 2.444 0.009 0.109 -0.101 0.000 2.792 0.021
H5 #15 O2 #2 2.139 0.008 0.098 -0.090 -32.423 2.443 0.019
H5 #15 C2 #8 3.198 -0.032 0.045 -0.077 13.076 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 981051405
New Structure Name/Conformational Index: AMPTRB10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 7 5
EXOCYCLIC MULT BOND 14 1
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD
C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD
C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR
N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN
H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38
C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38
C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1
N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28
H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000
C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000
N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620
C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620
C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143
N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400
H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.73260
Bond Stretching 2.42543
Angle Bending 9.35264
Out-of-Plane Bending 0.96171
Stretch-Bend 0.97886
Bond Torsion
Rotatable Bonds 7.52343
Ring Bonds 0.22414
Total Torsion 7.74757
Nonbonded
vdW Repulsion 49.73464
vdW Attraction -23.37950
Net vdW 26.35514
Electrostatic -66.55396
RMS gradient = 4.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.321 1.326 -0.005 0.015 7.432
N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.043 7.432
N1 #1 H1 #15 58 36 0 1.010 1.019 -0.009 0.043 6.610
C2 #2 N2 #3 37 40 0 1.376 1.398 -0.022 0.224 6.168
C2 #2 N3 #4 37 38 0 1.334 1.333 0.001 0.000 5.737
N2 #3 H21 #16 40 28 0 1.012 1.018 -0.006 0.017 6.576
N2 #3 H22 #17 40 28 0 1.021 1.018 0.003 0.003 6.576
N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.075 5.737
C4 #5 N4 #6 37 40 0 1.393 1.398 -0.005 0.011 6.168
C4 #5 C41 #7 37 37 0 1.401 1.374 0.027 0.271 5.573
N4 #6 H41 #18 40 28 0 1.015 1.018 -0.003 0.004 6.576
N4 #6 H42 #19 40 28 0 1.018 1.018 0.000 0.000 6.576
C41 #7 N5 #8 37 38 0 1.359 1.333 0.026 0.262 5.737
C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.305 5.573
N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.248 5.737
C6 #9 C61 #10 37 1 0 1.500 1.486 0.014 0.068 4.957
C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.158 5.573
C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.077 4.957
C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.343 5.737
C71 #12 H71 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C71 #12 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C71 #12 H73 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
N8 #13 C81 #14 38 37 0 1.358 1.333 0.025 0.253 5.737
TOTAL BOND STRAIN ENERGY = 2.4254
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 122.710 -0.591 0.008 0.996
C2 N1 #1 H1 37 58 36 0 120.600 118.713 1.887 0.050 0.650
C81 N1 #1 H1 37 58 36 0 117.239 118.713 -1.474 0.031 0.650
N1 C2 #2 N2 58 37 40 0 118.972 119.417 -0.445 0.005 1.103
N1 C2 #2 N3 58 37 38 0 122.960 128.362 -5.402 0.650 0.979
N2 C2 #2 N3 40 37 38 0 118.056 123.755 -5.699 0.758 1.024
C2 N2 #3 H21 37 40 28 0 119.132 110.288 8.844 1.065 0.662
C2 N2 #3 H22 37 40 28 0 110.324 110.288 0.036 0.000 0.662
H21 N2 #3 H22 28 40 28 0 112.989 109.160 3.829 0.175 0.560
C2 N3 #4 C4 37 38 37 0 116.507 115.406 1.101 0.029 1.085
N3 C4 #5 N4 38 37 40 0 115.499 123.755 -8.256 1.618 1.024
N3 C4 #5 C41 38 37 37 0 123.859 126.139 -2.280 0.069 0.596
N4 C4 #5 C41 40 37 37 0 120.458 121.633 -1.175 0.032 1.045
C4 N4 #6 H41 37 40 28 0 113.130 110.288 2.842 0.115 0.662
C4 N4 #6 H42 37 40 28 0 114.298 110.288 4.010 0.227 0.662
H41 N4 #6 H42 28 40 28 0 114.315 109.160 5.155 0.315 0.560
C4 C41 #7 N5 37 37 38 0 123.834 126.139 -2.305 0.071 0.596
C4 C41 #7 C81 37 37 37 0 115.387 119.977 -4.590 0.319 0.669
N5 C41 #7 C81 38 37 37 0 120.774 126.139 -5.365 0.390 0.596
C41 N5 #8 C6 37 38 37 0 118.187 115.406 2.781 0.180 1.085
N5 C6 #9 C61 38 37 1 0 116.706 118.432 -1.726 0.066 0.992
N5 C6 #9 C7 38 37 37 0 120.895 126.139 -5.244 0.372 0.596
C61 C6 #9 C7 1 37 37 0 122.399 120.419 1.980 0.068 0.803
C6 C61 #10 H61 37 1 5 0 110.436 109.491 0.945 0.012 0.627
C6 C61 #10 H62 37 1 5 0 110.697 109.491 1.206 0.020 0.627
C6 C61 #10 H63 37 1 5 0 110.437 109.491 0.946 0.012 0.627
H61 C61 #10 H62 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H61 C61 #10 H63 5 1 5 0 109.479 108.836 0.643 0.005 0.516
H62 C61 #10 H63 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
C6 C7 #11 C71 37 37 1 0 121.921 120.419 1.502 0.039 0.803
C6 C7 #11 N8 37 37 38 0 121.355 126.139 -4.784 0.309 0.596
C71 C7 #11 N8 1 37 38 0 116.724 118.432 -1.708 0.064 0.992
C7 C71 #12 H71 37 1 5 0 110.654 109.491 1.163 0.018 0.627
C7 C71 #12 H72 37 1 5 0 110.440 109.491 0.949 0.012 0.627
C7 C71 #12 H73 37 1 5 0 110.440 109.491 0.949 0.012 0.627
H71 C71 #12 H72 5 1 5 0 107.858 108.836 -0.978 0.011 0.516
H71 C71 #12 H73 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H72 C71 #12 H73 5 1 5 0 109.511 108.836 0.675 0.005 0.516
C7 N8 #13 C81 37 38 37 0 117.618 115.406 2.212 0.115 1.085
N1 C81 #14 C41 58 37 37 0 119.165 120.052 -0.887 0.018 1.014
N1 C81 #14 N8 58 37 38 0 119.667 128.362 -8.695 1.721 0.979
C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596
TOTAL ANGLE STRAIN ENERGY = 9.3526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C81 37 58 37 0 122.119 -0.591 -0.005 0.002 0.300
C81 N1 #1 C2 37 58 37 0 122.119 -0.591 0.009 -0.004 0.300
C2 N1 #1 H1 37 58 36 0 120.600 1.887 -0.005 -0.008 0.300
H1 N1 #1 C2 36 58 37 0 120.600 1.887 -0.009 -0.004 0.100
C81 N1 #1 H1 37 58 36 0 117.239 -1.474 0.009 -0.010 0.300
H1 N1 #1 C81 36 58 37 0 117.239 -1.474 -0.009 0.003 0.100
N1 C2 #2 N2 58 37 40 0 118.972 -0.445 -0.005 0.002 0.300
N2 C2 #2 N1 40 37 58 0 118.972 -0.445 -0.022 0.007 0.300
N1 C2 #2 N3 58 37 38 0 122.960 -5.402 -0.005 0.022 0.300
N3 C2 #2 N1 38 37 58 0 122.960 -5.402 0.001 -0.004 0.300
N2 C2 #2 N3 40 37 38 0 118.056 -5.699 -0.022 0.094 0.300
N3 C2 #2 N2 38 37 40 0 118.056 -5.699 0.001 -0.005 0.300
C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.206 0.423
H21 N2 #3 C2 28 40 37 0 119.132 8.844 -0.006 -0.025 0.186
C2 N2 #3 H22 37 40 28 0 110.324 0.036 -0.022 -0.001 0.423
H22 N2 #3 C2 28 40 37 0 110.324 0.036 0.003 0.000 0.186
H21 N2 #3 H22 28 40 28 0 112.989 3.829 -0.006 -0.005 0.094
H22 N2 #3 H21 28 40 28 0 112.989 3.829 0.003 0.002 0.094
C2 N3 #4 C4 37 38 37 0 116.507 1.101 0.001 -0.001 -0.342
C4 N3 #4 C2 37 38 37 0 116.507 1.101 0.014 -0.013 -0.342
N3 C4 #5 N4 38 37 40 0 115.499 -8.256 0.014 -0.085 0.300
N4 C4 #5 N3 40 37 38 0 115.499 -8.256 -0.005 0.031 0.300
N3 C4 #5 C41 38 37 37 0 123.859 -2.280 0.014 0.037 -0.466
C41 C4 #5 N3 37 37 38 0 123.859 -2.280 0.027 0.065 -0.424
N4 C4 #5 C41 40 37 37 0 120.458 -1.175 -0.005 0.013 0.901
C41 C4 #5 N4 37 37 40 0 120.458 -1.175 0.027 -0.034 0.429
C4 N4 #6 H41 37 40 28 0 113.130 2.842 -0.005 -0.015 0.423
H41 N4 #6 C4 28 40 37 0 113.130 2.842 -0.003 -0.004 0.186
C4 N4 #6 H42 37 40 28 0 114.298 4.010 -0.005 -0.021 0.423
H42 N4 #6 C4 28 40 37 0 114.298 4.010 0.000 -0.001 0.186
H41 N4 #6 H42 28 40 28 0 114.315 5.155 -0.003 -0.003 0.094
H42 N4 #6 H41 28 40 28 0 114.315 5.155 0.000 0.000 0.094
C4 C41 #7 N5 37 37 38 0 123.834 -2.305 0.027 0.066 -0.424
N5 C41 #7 C4 38 37 37 0 123.834 -2.305 0.026 0.070 -0.466
C4 C41 #7 C81 37 37 37 0 115.387 -4.590 0.027 0.126 -0.411
C81 C41 #7 C4 37 37 37 0 115.387 -4.590 0.028 0.134 -0.411
N5 C41 #7 C81 38 37 37 0 120.774 -5.365 0.026 0.162 -0.466
C81 C41 #7 N5 37 37 38 0 120.774 -5.365 0.028 0.162 -0.424
C41 N5 #8 C6 37 38 37 0 118.187 2.781 0.026 -0.062 -0.342
C6 N5 #8 C41 37 38 37 0 118.187 2.781 0.025 -0.060 -0.342
N5 C6 #9 C61 38 37 1 0 116.706 -1.726 0.025 -0.033 0.300
C61 C6 #9 N5 1 37 38 0 116.706 -1.726 0.014 -0.018 0.300
N5 C6 #9 C7 38 37 37 0 120.895 -5.244 0.025 0.154 -0.466
C7 C6 #9 N5 37 37 38 0 120.895 -5.244 0.020 0.113 -0.424
C61 C6 #9 C7 1 37 37 0 122.399 1.980 0.014 0.034 0.485
C7 C6 #9 C61 37 37 1 0 122.399 1.980 0.020 0.031 0.311
C6 C61 #10 H61 37 1 5 0 110.436 0.945 0.014 0.010 0.287
H61 C61 #10 C6 5 1 37 0 110.436 0.945 0.001 0.000 0.074
C6 C61 #10 H62 37 1 5 0 110.697 1.206 0.014 0.012 0.287
H62 C61 #10 C6 5 1 37 0 110.697 1.206 0.002 0.000 0.074
C6 C61 #10 H63 37 1 5 0 110.437 0.946 0.014 0.010 0.287
H63 C61 #10 C6 5 1 37 0 110.437 0.946 0.001 0.000 0.074
H61 C61 #10 H62 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H62 C61 #10 H61 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H61 C61 #10 H63 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H63 C61 #10 H61 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H62 C61 #10 H63 5 1 5 0 107.856 -0.980 0.002 -0.001 0.115
H63 C61 #10 H62 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
C6 C7 #11 C71 37 37 1 0 121.921 1.502 0.020 0.024 0.311
C71 C7 #11 C6 1 37 37 0 121.921 1.502 0.015 0.027 0.485
C6 C7 #11 N8 37 37 38 0 121.355 -4.784 0.020 0.103 -0.424
N8 C7 #11 C6 38 37 37 0 121.355 -4.784 0.030 0.166 -0.466
C71 C7 #11 N8 1 37 38 0 116.724 -1.708 0.015 -0.019 0.300
N8 C7 #11 C71 38 37 1 0 116.724 -1.708 0.030 -0.038 0.300
C7 C71 #12 H71 37 1 5 0 110.654 1.163 0.015 0.012 0.287
H71 C71 #12 C7 5 1 37 0 110.654 1.163 0.002 0.000 0.074
C7 C71 #12 H72 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H72 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
C7 C71 #12 H73 37 1 5 0 110.440 0.949 0.015 0.010 0.287
H73 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074
H71 C71 #12 H72 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115
H72 C71 #12 H71 5 1 5 0 107.858 -0.978 0.001 0.000 0.115
H71 C71 #12 H73 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115
H73 C71 #12 H71 5 1 5 0 107.863 -0.973 0.001 0.000 0.115
H72 C71 #12 H73 5 1 5 0 109.511 0.675 0.001 0.000 0.115
H73 C71 #12 H72 5 1 5 0 109.511 0.675 0.001 0.000 0.115
C7 N8 #13 C81 37 38 37 0 117.618 2.212 0.030 -0.056 -0.342
C81 N8 #13 C7 37 38 37 0 117.618 2.212 0.025 -0.048 -0.342
N1 C81 #14 C41 58 37 37 0 119.165 -0.887 0.009 -0.006 0.300
C41 C81 #14 N1 37 37 58 0 119.165 -0.887 0.028 -0.019 0.300
N1 C81 #14 N8 58 37 38 0 119.667 -8.695 0.009 -0.059 0.300
N8 C81 #14 N1 38 37 58 0 119.667 -8.695 0.025 -0.166 0.300
C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.150 -0.424
N8 C81 #14 C41 38 37 37 0 121.168 -4.971 0.025 0.148 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9789
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C81 H1 #15 37 58 37 36 -2.101 0.002 0.025
C2 N1 H1 C81 #14 37 58 36 37 2.067 0.002 0.025
C81 N1 H1 C2 #2 37 58 36 37 -2.001 0.002 0.025
N1 C2 N2 N3 #4 58 37 40 38 -1.085 0.001 0.035
N1 C2 N3 N2 #3 58 37 38 40 1.131 0.001 0.035
N2 C2 N3 N1 #1 40 37 38 58 -1.076 0.001 0.035
C2 N2 H21 H22 #17 37 40 28 28 43.215 0.164 0.004
C2 N2 H22 H21 #16 37 40 28 28 -39.630 0.138 0.004
H21 N2 H22 C2 #2 28 40 28 37 40.521 0.144 0.004
N3 C4 N4 C41 #7 38 37 40 37 4.081 0.013 0.035
N3 C4 C41 N4 #6 38 37 37 40 -4.436 0.015 0.035
N4 C4 C41 N3 #4 40 37 37 38 4.274 0.014 0.035
C4 N4 H41 H42 #19 37 40 28 28 -41.664 0.152 0.004
C4 N4 H42 H41 #18 37 40 28 28 42.124 0.156 0.004
H41 N4 H42 C4 #5 28 40 28 37 -42.131 0.156 0.004
C4 C41 N5 C81 #14 37 37 38 37 -0.728 0.000 0.035
C4 C41 C81 N5 #8 37 37 37 38 0.670 0.000 0.035
N5 C41 C81 C4 #5 38 37 37 37 -0.704 0.000 0.035
N5 C6 C61 C7 #11 38 37 1 37 0.000 0.000 0.035
N5 C6 C7 C61 #10 38 37 37 1 0.000 0.000 0.035
C61 C6 C7 N5 #8 1 37 37 38 0.000 0.000 0.035
C6 C7 C71 N8 #13 37 37 1 38 0.000 0.000 0.035
C6 C7 N8 C71 #12 37 37 38 1 0.000 0.000 0.035
C71 C7 N8 C6 #9 1 37 38 37 0.000 0.000 0.035
N1 C81 C41 N8 #13 58 37 37 38 -0.111 0.000 0.035
N1 C81 N8 C41 #7 58 37 38 37 0.112 0.000 0.035
C41 C81 N8 N1 #1 37 37 38 58 -0.114 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9617
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N2 #3 H21 58 37 40 28 0 -40.600 1.694 0.000 4.000 0.000
N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.697 0.048 0.000 4.000 0.000
N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.403 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.378 0.000 0.000 7.000 0.000
N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.598 0.000 0.000 7.000 0.000
N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.981 0.000 0.000 7.000 0.000
C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.287 0.000 0.000 6.000 0.000
C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.585 0.000 0.000 6.000 0.000
C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.801 0.057 0.000 7.000 0.000
C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.283 0.000 0.000 7.000 0.000
N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.832 0.002 0.000 6.000 0.000
N2 C2 #2 N1 #1 H1 40 37 58 36 0 -1.273 0.003 0.000 6.000 0.000
N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.121 0.002 0.000 7.000 0.000
N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.125 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 177.434 0.012 0.000 6.000 0.000
N3 C2 #2 N2 #3 H21 38 37 40 28 0 140.629 1.610 0.000 4.000 0.000
N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.533 0.069 0.000 4.000 0.000
N3 C4 #5 N4 #6 H41 38 37 40 28 0 11.084 0.148 0.000 4.000 0.000
N3 C4 #5 N4 #6 H42 38 37 40 28 0 144.250 1.365 0.000 4.000 0.000
N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.290 0.001 0.000 7.000 0.000
N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.096 0.000 0.000 7.000 0.000
C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.723 0.000 0.000 7.000 0.000
C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.492 0.001 0.000 7.000 0.000
N4 C4 #5 C41 #7 N5 40 37 37 38 0 5.858 0.073 0.000 7.000 0.000
N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.948 0.054 0.000 7.000 0.000
C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.652 0.126 0.715 2.628 3.355
C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.486 2.539 0.715 2.628 3.355
C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.566 0.000 0.000 7.000 0.000
C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.463 0.000 0.000 7.000 0.000
C41 C81 #14 N1 #1 H1 37 37 58 36 0 -177.923 0.008 0.000 6.000 0.000
C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.149 0.000 0.000 7.000 0.000
N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.272 0.000 0.000 7.000 0.000
N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.330 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.051 0.200 0.000 0.000 0.200
N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.430 0.200 0.000 0.000 0.200
N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.923 0.000 0.000 7.000 0.000
N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.047 0.000 0.000 7.000 0.000
C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.571 0.001 0.000 7.000 0.000
C6 C7 #11 C71 #12 H71 37 37 1 5 0 -180.000 0.000 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.645 -0.319 0.000 -0.420 0.391
C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.638 -0.319 0.000 -0.420 0.391
C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.259 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.047 0.000 0.000 7.000 0.000
C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.983 0.000 0.000 7.000 0.000
C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.640 -0.319 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.978 0.000 0.000 -0.420 0.391
C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.599 -0.319 0.000 -0.420 0.391
C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.769 0.000 0.000 7.000 0.000
N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.029 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.327 0.200 0.000 0.000 0.200
N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.391 0.200 0.000 0.000 0.200
N8 C81 #14 N1 #1 H1 38 37 58 36 0 1.948 0.007 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.7476
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.675 26.355 49.735 -23.379 -66.554 7.523
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.655 3.672 5.402 -1.730 -6.756 3.975 0.064
C4 #5 N2 #3 3.539 0.036 0.365 -0.330 -25.609 4.055 0.068
N4 #6 N1 #1 4.044 -0.062 0.031 -0.093 13.066 3.791 0.071
N4 #6 C2 #2 3.529 0.041 0.377 -0.335 -48.282 4.055 0.068
C41 #7 C2 #2 2.723 5.069 7.254 -2.185 21.469 4.193 0.068
C41 #7 N2 #3 4.099 -0.067 0.059 -0.127 -22.333 4.055 0.068
N5 #8 N1 #1 3.605 -0.070 0.103 -0.173 7.562 3.708 0.072
N5 #8 C2 #2 4.081 -0.064 0.050 -0.114 -38.422 3.995 0.065
N5 #8 N3 #4 3.675 -0.072 0.089 -0.161 25.703 3.735 0.072
N5 #8 N4 #6 2.867 1.092 2.005 -0.913 47.646 3.816 0.072
C6 #9 N1 #1 4.053 -0.063 0.050 -0.113 -2.412 3.975 0.064
C6 #9 C4 #5 3.647 0.043 0.379 -0.336 4.599 4.193 0.068
C6 #9 N4 #6 4.222 -0.064 0.040 -0.104 -11.649 4.055 0.068
C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067
C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.059 3.975 0.064
C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.067 4.193 0.068
C7 #11 C4 #5 4.112 -0.067 0.087 -0.154 5.446 4.193 0.068
C7 #11 C41 #7 2.716 5.187 7.406 -2.220 4.648 4.193 0.068
C71 #12 C41 #7 4.217 -0.064 0.043 -0.106 3.462 4.075 0.067
C71 #12 N5 #8 3.778 -0.068 0.085 -0.154 -5.788 3.843 0.069
C71 #12 C61 #10 2.992 0.888 1.693 -0.804 1.686 3.938 0.068
N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.040 3.995 0.065
N8 #13 N3 #4 4.114 -0.056 0.021 -0.077 30.658 3.735 0.072
N8 #13 C4 #5 3.635 -0.029 0.213 -0.242 -17.179 3.995 0.065
N8 #13 N5 #8 2.801 1.128 2.058 -0.931 33.584 3.735 0.072
N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.772 3.843 0.069
C81 #14 N2 #3 3.567 0.019 0.332 -0.313 -41.583 4.055 0.068
C81 #14 N3 #4 2.756 2.699 4.133 -1.435 -36.921 3.995 0.065
C81 #14 N4 #6 3.662 -0.022 0.242 -0.264 -40.517 4.055 0.068
C81 #14 C6 #9 2.718 5.152 7.361 -2.209 10.053 4.193 0.068
C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.492 4.075 0.067
C81 #14 C71 #12 3.686 -0.023 0.233 -0.256 6.419 4.075 0.067
H1 #15 N2 #3 2.524 -0.017 0.025 -0.042 -39.804 2.602 0.017
H1 #15 C4 #5 3.665 -0.027 0.012 -0.039 16.751 3.403 0.031
H1 #15 C41 #7 3.264 -0.029 0.053 -0.082 10.646 3.403 0.031
H1 #15 N8 #13 2.486 -0.018 0.023 -0.041 -27.828 2.540 0.018
H21 #16 N1 #1 2.619 0.098 0.335 -0.237 -6.682 3.146 0.036
H21 #16 H1 #15 2.485 -0.019 0.041 -0.060 23.941 2.614 0.022
H22 #17 N1 #1 3.173 -0.036 0.032 -0.068 -5.533 3.146 0.036
H22 #17 N3 #4 2.372 -0.014 0.042 -0.056 -25.498 2.540 0.018
H22 #17 C4 #5 3.712 -0.025 0.010 -0.035 14.477 3.403 0.031
H41 #18 N3 #4 2.397 -0.015 0.037 -0.052 -25.241 2.540 0.018
H41 #18 C41 #7 3.291 -0.030 0.048 -0.078 9.244 3.403 0.031
H42 #19 C41 #7 2.641 0.303 0.627 -0.324 11.477 3.403 0.031
H42 #19 N5 #8 2.638 -0.017 0.011 -0.028 -30.635 2.540 0.018
H61 #20 N5 #8 3.155 -0.017 0.098 -0.114 0.000 3.450 0.032
H61 #20 C7 #11 2.858 0.361 0.668 -0.308 0.000 3.793 0.025
H61 #20 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H62 #21 C41 #7 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H62 #21 N5 #8 2.505 0.747 1.254 -0.507 0.000 3.450 0.032
H62 #21 C7 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H63 #22 N5 #8 3.156 -0.017 0.098 -0.114 0.000 3.450 0.032
H63 #22 C7 #11 2.857 0.361 0.669 -0.308 0.000 3.793 0.025
H63 #22 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028
H71 #23 C6 #9 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H71 #23 N8 #13 2.507 0.737 1.240 -0.503 0.000 3.450 0.032
H71 #23 C81 #14 3.864 -0.024 0.019 -0.044 0.000 3.793 0.025
H72 #24 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H72 #24 C61 #10 2.969 0.093 0.289 -0.196 0.000 3.599 0.028
H72 #24 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H72 #24 H61 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022
H72 #24 H63 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025
H73 #25 C61 #10 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H73 #25 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H73 #25 H61 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022
H73 #25 H63 #22 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG 981051405
New Structure Name/Conformational Index: ARGIND11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC
H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC
H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+
H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+
N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+
O1 #25 O2CM O3 #26 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5
H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5
H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36
H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36
N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56
O1 #25 32 O3 #26 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000
H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000
H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000
N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333
O1 #25 -0.500 O3 #26 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000
C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000
H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000
H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450
H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450
N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967
O1 #25 -0.900 O3 #26 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -207.43597
Bond Stretching 4.94200
Angle Bending 10.43996
Out-of-Plane Bending 2.26776
Stretch-Bend 0.25017
Bond Torsion
Rotatable Bonds -2.46685
Ring Bonds 0.00000
Total Torsion -2.46685
Nonbonded
vdW Repulsion 50.73954
vdW Attraction -29.11000
Net vdW 21.62954
Electrostatic -244.49855
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.554 1.510 0.044 0.493 3.830
C1 #1 O1 #25 41 32 0 1.282 1.261 0.021 0.284 9.756
C1 #1 O3 #26 41 32 0 1.259 1.261 -0.002 0.003 9.756
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.271 4.258
C2 #2 H3 #8 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #2 N1 #21 1 8 0 1.491 1.451 0.040 0.549 5.084
C3 #3 C4 #4 1 1 0 1.544 1.508 0.036 0.371 4.258
C3 #3 H6 #10 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 H7 #11 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #4 C5 #5 1 1 0 1.534 1.508 0.026 0.190 4.258
C4 #4 H9 #12 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 H10 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H13 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 N3 #23 1 56 0 1.457 1.453 0.004 0.005 4.166
C6 #6 N2 #22 57 56 0 1.337 1.383 -0.046 0.680 4.137
C6 #6 N3 #23 57 56 0 1.337 1.383 -0.046 0.699 4.137
C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.875 4.137
H1 #7 N1 #21 23 8 0 1.029 1.019 0.010 0.046 6.490
H4 #9 N1 #21 23 8 0 1.023 1.019 0.004 0.007 6.490
H14 #16 N3 #23 36 56 0 1.032 1.017 0.015 0.108 6.490
H15 #17 N2 #22 36 56 0 1.007 1.017 -0.010 0.049 6.490
H16 #18 N2 #22 36 56 0 1.007 1.017 -0.010 0.045 6.490
H17 #19 N4 #24 36 56 0 1.035 1.017 0.018 0.150 6.490
H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.081 6.490
TOTAL BOND STRAIN ENERGY = 4.9420
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 114.689 0.813 0.017 1.209
C2 C1 #1 O3 1 41 32 0 117.771 114.689 3.082 0.246 1.209
O1 C1 #1 O3 32 41 32 0 126.016 130.600 -4.584 0.561 1.181
C1 C2 #2 C3 41 1 1 0 110.961 98.422 12.539 1.038 0.330
C1 C2 #2 H3 41 1 5 0 107.854 108.904 -1.050 0.013 0.525
C1 C2 #2 N1 41 1 8 0 110.182 103.868 6.314 1.031 1.234
C3 C2 #2 H3 1 1 5 0 108.682 110.549 -1.867 0.049 0.636
C3 C2 #2 N1 1 1 8 0 111.246 108.290 2.956 0.146 0.777
H3 C2 #2 N1 5 1 8 0 107.788 110.297 -2.509 0.092 0.653
C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.413 1.243 0.851
C2 C3 #3 H6 1 1 5 0 109.536 110.549 -1.013 0.014 0.636
C2 C3 #3 H7 1 1 5 0 106.783 110.549 -3.766 0.203 0.636
C4 C3 #3 H6 1 1 5 0 109.260 110.549 -1.289 0.023 0.636
C4 C3 #3 H7 1 1 5 0 106.854 110.549 -3.695 0.195 0.636
H6 C3 #3 H7 5 1 5 0 105.640 108.836 -3.196 0.118 0.516
C3 C4 #4 C5 1 1 1 0 115.022 109.608 5.414 0.526 0.851
C3 C4 #4 H9 1 1 5 0 106.946 110.549 -3.603 0.185 0.636
C3 C4 #4 H10 1 1 5 0 111.252 110.549 0.703 0.007 0.636
C5 C4 #4 H9 1 1 5 0 106.579 110.549 -3.970 0.226 0.636
C5 C4 #4 H10 1 1 5 0 110.199 110.549 -0.350 0.002 0.636
H9 C4 #4 H10 5 1 5 0 106.308 108.836 -2.528 0.074 0.516
C4 C5 #5 H12 1 1 5 0 109.484 110.549 -1.065 0.016 0.636
C4 C5 #5 H13 1 1 5 0 109.271 110.549 -1.278 0.023 0.636
C4 C5 #5 N3 1 1 56 0 111.820 110.371 1.449 0.055 1.199
H12 C5 #5 H13 5 1 5 0 108.868 108.836 0.032 0.000 0.516
H12 C5 #5 N3 5 1 56 0 110.063 108.223 1.840 0.060 0.814
H13 C5 #5 N3 5 1 56 0 107.267 108.223 -0.956 0.016 0.814
N2 C6 #6 N3 56 57 56 0 121.930 120.010 1.920 0.107 1.342
N2 C6 #6 N4 56 57 56 0 119.006 120.010 -1.004 0.030 1.342
N3 C6 #6 N4 56 57 56 0 119.053 120.010 -0.957 0.027 1.342
C2 N1 #21 H1 1 8 23 0 105.072 109.062 -3.990 0.274 0.763
C2 N1 #21 H4 1 8 23 0 106.623 109.062 -2.439 0.101 0.763
H1 N1 #21 H4 23 8 23 0 101.555 105.998 -4.443 0.265 0.595
C6 N2 #22 H15 57 56 36 0 120.199 120.649 -0.450 0.003 0.646
C6 N2 #22 H16 57 56 36 0 120.207 120.649 -0.442 0.003 0.646
H15 N2 #22 H16 36 56 36 0 119.385 117.534 1.851 0.033 0.450
C5 N3 #23 C6 1 56 57 0 126.883 119.267 7.616 0.932 0.774
C5 N3 #23 H14 1 56 36 0 118.264 123.585 -5.321 0.304 0.472
C6 N3 #23 H14 57 56 36 0 111.088 120.649 -9.561 1.381 0.646
C6 N4 #24 H17 57 56 36 0 113.764 120.649 -6.885 0.703 0.646
C6 N4 #24 H18 57 56 36 0 123.007 120.649 2.358 0.077 0.646
H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.020 0.450
TOTAL ANGLE STRAIN ENERGY = 10.4400
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.502 0.813 0.044 0.045 0.503
O1 C1 #1 C2 32 41 1 0 115.502 0.813 0.021 0.039 0.943
C2 C1 #1 O3 1 41 32 0 117.771 3.082 0.044 0.172 0.503
O3 C1 #1 C2 32 41 1 0 117.771 3.082 -0.002 -0.016 0.943
O1 C1 #1 O3 32 41 32 0 126.016 -4.584 0.021 -0.154 0.652
O3 C1 #1 O1 32 41 32 0 126.016 -4.584 -0.002 0.016 0.652
C1 C2 #2 C3 41 1 1 0 110.961 12.539 0.044 0.071 0.051
C3 C2 #2 C1 1 1 41 0 110.961 12.539 0.031 0.118 0.122
C1 C2 #2 H3 41 1 5 0 107.854 -1.050 0.044 -0.014 0.118
H3 C2 #2 C1 5 1 41 0 107.854 -1.050 0.004 -0.001 0.093
C1 C2 #2 N1 41 1 8 0 110.182 6.314 0.044 0.210 0.300
N1 C2 #2 C1 8 1 41 0 110.182 6.314 0.040 0.192 0.300
C3 C2 #2 H3 1 1 5 0 108.682 -1.867 0.031 -0.033 0.227
H3 C2 #2 C3 5 1 1 0 108.682 -1.867 0.004 -0.001 0.070
C3 C2 #2 N1 1 1 8 0 111.246 2.956 0.031 0.031 0.136
N1 C2 #2 C3 8 1 1 0 111.246 2.956 0.040 0.084 0.282
H3 C2 #2 N1 5 1 8 0 107.788 -2.509 0.004 -0.001 0.027
N1 C2 #2 H3 8 1 5 0 107.788 -2.509 0.040 -0.091 0.358
C2 C3 #3 C4 1 1 1 0 118.020 8.413 0.031 0.133 0.206
C4 C3 #3 C2 1 1 1 0 118.020 8.413 0.036 0.157 0.206
C2 C3 #3 H6 1 1 5 0 109.536 -1.013 0.031 -0.018 0.227
H6 C3 #3 C2 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070
C2 C3 #3 H7 1 1 5 0 106.783 -3.766 0.031 -0.066 0.227
H7 C3 #3 C2 5 1 1 0 106.783 -3.766 0.006 -0.004 0.070
C4 C3 #3 H6 1 1 5 0 109.260 -1.289 0.036 -0.026 0.227
H6 C3 #3 C4 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070
C4 C3 #3 H7 1 1 5 0 106.854 -3.695 0.036 -0.076 0.227
H7 C3 #3 C4 5 1 1 0 106.854 -3.695 0.006 -0.004 0.070
H6 C3 #3 H7 5 1 5 0 105.640 -3.196 0.004 -0.004 0.115
H7 C3 #3 H6 5 1 5 0 105.640 -3.196 0.006 -0.006 0.115
C3 C4 #4 C5 1 1 1 0 115.022 5.414 0.036 0.101 0.206
C5 C4 #4 C3 1 1 1 0 115.022 5.414 0.026 0.072 0.206
C3 C4 #4 H9 1 1 5 0 106.946 -3.603 0.036 -0.074 0.227
H9 C4 #4 C3 5 1 1 0 106.946 -3.603 0.005 -0.003 0.070
C3 C4 #4 H10 1 1 5 0 111.252 0.703 0.036 0.014 0.227
H10 C4 #4 C3 5 1 1 0 111.252 0.703 0.002 0.000 0.070
C5 C4 #4 H9 1 1 5 0 106.579 -3.970 0.026 -0.058 0.227
H9 C4 #4 C5 5 1 1 0 106.579 -3.970 0.005 -0.003 0.070
C5 C4 #4 H10 1 1 5 0 110.199 -0.350 0.026 -0.005 0.227
H10 C4 #4 C5 5 1 1 0 110.199 -0.350 0.002 0.000 0.070
H9 C4 #4 H10 5 1 5 0 106.308 -2.528 0.005 -0.004 0.115
H10 C4 #4 H9 5 1 5 0 106.308 -2.528 0.002 -0.001 0.115
C4 C5 #5 H12 1 1 5 0 109.484 -1.065 0.026 -0.016 0.227
H12 C5 #5 C4 5 1 1 0 109.484 -1.065 0.002 0.000 0.070
C4 C5 #5 H13 1 1 5 0 109.271 -1.278 0.026 -0.019 0.227
H13 C5 #5 C4 5 1 1 0 109.271 -1.278 0.002 0.000 0.070
C4 C5 #5 N3 1 1 56 0 111.820 1.449 0.026 0.024 0.262
N3 C5 #5 C4 56 1 1 0 111.820 1.449 0.004 0.007 0.451
H12 C5 #5 H13 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H13 C5 #5 H12 5 1 5 0 108.868 0.032 0.002 0.000 0.115
H12 C5 #5 N3 5 1 56 0 110.063 1.840 0.002 0.000 0.031
N3 C5 #5 H12 56 1 5 0 110.063 1.840 0.004 0.008 0.384
H13 C5 #5 N3 5 1 56 0 107.267 -0.956 0.002 0.000 0.031
N3 C5 #5 H13 56 1 5 0 107.267 -0.956 0.004 -0.004 0.384
N2 C6 #6 N3 56 57 56 0 121.930 1.920 -0.046 -0.095 0.431
N3 C6 #6 N2 56 57 56 0 121.930 1.920 -0.046 -0.096 0.431
N2 C6 #6 N4 56 57 56 0 119.006 -1.004 -0.046 0.050 0.431
N4 C6 #6 N2 56 57 56 0 119.006 -1.004 -0.051 0.056 0.431
N3 C6 #6 N4 56 57 56 0 119.053 -0.957 -0.046 0.048 0.431
N4 C6 #6 N3 56 57 56 0 119.053 -0.957 -0.051 0.053 0.431
C2 N1 #21 H1 1 8 23 0 105.072 -3.990 0.040 -0.125 0.309
H1 N1 #21 C2 23 8 1 0 105.072 -3.990 0.010 -0.014 0.135
C2 N1 #21 H4 1 8 23 0 106.623 -2.439 0.040 -0.076 0.309
H4 N1 #21 C2 23 8 1 0 106.623 -2.439 0.004 -0.003 0.135
H1 N1 #21 H4 23 8 23 0 101.555 -4.443 0.010 -0.021 0.190
H4 N1 #21 H1 23 8 23 0 101.555 -4.443 0.004 -0.008 0.190
C6 N2 #22 H15 57 56 36 0 120.199 -0.450 -0.046 0.004 0.068
H15 N2 #22 C6 36 56 57 0 120.199 -0.450 -0.010 0.001 0.108
C6 N2 #22 H16 57 56 36 0 120.207 -0.442 -0.046 0.003 0.068
H16 N2 #22 C6 36 56 57 0 120.207 -0.442 -0.010 0.001 0.108
H15 N2 #22 H16 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
H16 N2 #22 H15 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101
C5 N3 #23 C6 1 56 57 0 126.883 7.616 0.004 0.002 0.026
C6 N3 #23 C5 57 56 1 0 126.883 7.616 -0.046 -0.342 0.386
C5 N3 #23 H14 1 56 36 0 118.264 -5.321 0.004 -0.012 0.211
H14 N3 #23 C5 36 56 1 0 118.264 -5.321 0.015 0.008 -0.040
C6 N3 #23 H14 57 56 36 0 111.088 -9.561 -0.046 0.076 0.068
H14 N3 #23 C6 36 56 57 0 111.088 -9.561 0.015 -0.040 0.108
C6 N4 #24 H17 57 56 36 0 113.764 -6.885 -0.051 0.061 0.068
H17 N4 #24 C6 36 56 57 0 113.764 -6.885 0.018 -0.034 0.108
C6 N4 #24 H18 57 56 36 0 123.007 2.358 -0.051 -0.021 0.068
H18 N4 #24 C6 36 56 57 0 123.007 2.358 -0.013 -0.008 0.108
H17 N4 #24 H18 36 56 36 0 116.135 -1.399 0.018 -0.006 0.101
H18 N4 #24 H17 36 56 36 0 116.135 -1.399 -0.013 0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2502
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O3 #26 1 41 32 32 8.022 0.251 0.178
C2 C1 O3 O1 #25 1 41 32 32 -8.184 0.261 0.178
O1 C1 O3 C2 #2 32 41 32 1 8.959 0.313 0.178
N2 C6 N3 N4 #24 56 57 56 56 1.075 0.004 0.158
N2 C6 N4 N3 #23 56 57 56 56 -1.043 0.004 0.158
N3 C6 N4 N2 #22 56 57 56 56 1.044 0.004 0.158
C2 N1 H1 H4 #9 1 8 23 23 66.206 0.000 0.000
C2 N1 H4 H1 #7 1 8 23 23 -67.229 0.000 0.000
H1 N1 H4 C2 #2 23 8 23 1 64.397 0.000 0.000
C6 N2 H15 H16 #18 57 56 36 36 4.564 0.009 0.020
C6 N2 H16 H15 #17 57 56 36 36 -4.565 0.009 0.020
H15 N2 H16 C6 #6 36 56 36 57 4.527 0.009 0.020
C5 N3 C6 H14 #16 1 56 57 36 20.922 0.192 0.020
C5 N3 H14 C6 #6 1 56 36 57 -18.923 0.157 0.020
C6 N3 H14 C5 #5 57 56 36 1 17.826 0.139 0.020
C6 N4 H17 H18 #20 57 56 36 36 -25.342 0.282 0.020
C6 N4 H18 H17 #19 57 56 36 36 27.847 0.340 0.020
H17 N4 H18 C6 #6 36 56 36 57 -25.871 0.293 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2678
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 41 1 1 1 0 -67.613 0.012 0.000 0.000 0.300
C1 C2 #2 C3 #3 H6 41 1 1 5 0 58.212 0.000 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H7 41 1 1 5 0 172.153 -0.006 0.000 0.000 -0.141
C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.504 0.095 0.000 -0.300 0.500
C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.767 -0.220 0.000 -0.300 0.500
C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.209 0.900 0.103 0.681 0.332
C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.665 0.017 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.976 0.452 0.639 -0.630 0.264
C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.839 1.226 0.000 1.263 0.000
C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.087 1.130 0.000 1.263 0.000
C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.989 0.238 -0.428 0.323 0.280
C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.740 0.065 -0.428 0.323 0.280
C3 C4 #4 C5 #5 H12 1 1 1 5 0 48.390 0.203 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H13 1 1 1 5 0 167.539 0.005 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.861 0.038 0.000 0.000 0.300
C4 C3 #3 C2 #2 H3 1 1 1 5 0 173.955 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 N1 1 1 1 8 0 55.434 -1.160 -1.420 -0.092 1.101
C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.378 -0.084 -0.870 0.775 -0.406
C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.704 0.887 0.875 0.668 -0.015
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.750 0.457 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.594 0.017 0.639 -0.630 0.264
C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.715 0.662 0.000 6.886 -0.161
C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.515 0.657 0.000 6.886 -0.161
C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.460 0.477 0.952 -0.715 -0.483
C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.838 -0.628 0.952 -0.715 -0.483
H1 N1 #21 C2 #2 H3 23 8 1 5 0 151.954 0.054 -0.152 -0.440 0.357
H3 C2 #2 C1 #1 O1 5 1 41 32 0 -141.230 -0.076 0.000 0.000 -0.106
H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.845 -0.010 0.000 0.000 -0.106
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.220 -0.832 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.721 -0.666 0.284 -1.386 0.314
H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.683 -0.293 -0.152 -0.440 0.357
H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.741 0.000 -0.744 -1.235 0.337
H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.376 -1.105 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.935 -0.061 0.284 -1.386 0.314
H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.800 -1.536 -0.744 -1.235 0.337
H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.467 0.030 0.284 -1.386 0.314
H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.221 -1.105 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.943 -1.011 0.284 -1.386 0.314
H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.207 -0.535 0.284 -1.386 0.314
H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.807 0.032 0.000 0.000 0.324
H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.114 -0.004 0.284 -1.386 0.314
H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.736 -0.945 0.284 -1.386 0.314
H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.864 0.011 0.000 0.000 0.324
H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.622 -0.757 -0.958 -0.629 -0.372
H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.080 -1.252 -0.958 -0.629 -0.372
H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.212 0.012 0.000 4.688 0.107
H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.018 0.129 0.000 4.688 0.107
H15 N2 #22 C6 #6 N3 36 56 57 56 0 -0.968 0.108 0.000 4.688 0.107
H15 N2 #22 C6 #6 N4 36 56 57 56 0 -179.739 0.000 0.000 4.688 0.107
H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.685 0.028 0.000 4.688 0.107
H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.545 0.149 0.000 4.688 0.107
H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.531 0.494 0.000 4.688 0.107
H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.663 0.612 0.000 4.688 0.107
H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.221 0.306 0.000 4.688 0.107
H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.973 0.180 0.000 4.688 0.107
N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.820 0.098 0.000 0.600 0.000
N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.255 0.039 0.000 0.600 0.000
TOTAL TORSION STRAIN ENERGY = -2.4669
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-225.336 21.630 50.740 -29.110 -244.499 -2.467
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.226 0.290 0.804 -0.514 0.000 3.961 0.068
C5 #5 C1 #1 3.421 0.060 0.413 -0.352 28.399 3.961 0.068
C5 #5 C2 #2 3.506 -0.002 0.287 -0.289 3.763 3.938 0.068
C6 #6 C1 #1 3.150 0.404 0.981 -0.577 112.836 3.938 0.068
C6 #6 C2 #2 4.230 -0.057 0.025 -0.081 15.269 3.914 0.068
C6 #6 C3 #3 4.118 -0.062 0.035 -0.097 0.000 3.914 0.068
C6 #6 C4 #4 3.686 -0.056 0.145 -0.201 0.000 3.914 0.068
H1 #7 C1 #1 2.448 0.584 1.036 -0.451 32.516 3.299 0.033
H1 #7 C3 #3 2.891 0.006 0.155 -0.149 0.000 3.276 0.033
H1 #7 C4 #4 3.017 -0.020 0.093 -0.113 0.000 3.276 0.033
H3 #8 C4 #4 3.549 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #8 H1 #7 2.880 -0.020 0.014 -0.035 0.000 2.792 0.021
H4 #9 C1 #1 2.761 0.078 0.286 -0.208 28.896 3.299 0.033
H4 #9 C3 #3 3.346 -0.032 0.025 -0.058 0.000 3.276 0.033
H4 #9 H3 #8 2.255 0.106 0.275 -0.169 0.000 2.792 0.021
H6 #10 C1 #1 2.767 0.348 0.669 -0.321 0.000 3.633 0.027
H6 #10 C5 #5 2.682 0.475 0.851 -0.377 0.000 3.599 0.028
H6 #10 H3 #8 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H7 #11 C1 #1 3.472 -0.025 0.049 -0.074 0.000 3.633 0.027
H7 #11 C5 #5 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #11 H3 #8 2.401 0.106 0.278 -0.172 0.000 2.970 0.022
H9 #12 C2 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H9 #12 H6 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H9 #12 H7 #11 2.256 0.283 0.539 -0.256 0.000 2.970 0.022
H10 #13 C1 #1 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H10 #13 C2 #2 2.782 0.288 0.586 -0.298 0.000 3.599 0.028
H10 #13 H1 #7 2.376 0.032 0.152 -0.121 0.000 2.792 0.021
H10 #13 H6 #10 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #13 H7 #11 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H12 #14 C1 #1 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H12 #14 C2 #2 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H12 #14 C3 #3 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H12 #14 C6 #6 2.662 0.472 0.853 -0.380 0.000 3.563 0.029
H12 #14 H6 #10 2.399 0.108 0.280 -0.172 0.000 2.970 0.022
H12 #14 H9 #12 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H12 #14 H10 #13 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #15 C3 #3 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028
H13 #15 C6 #6 3.036 0.041 0.204 -0.163 0.000 3.563 0.029
H13 #15 H9 #12 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H13 #15 H10 #13 2.533 0.030 0.152 -0.121 0.000 2.970 0.022
H14 #16 C1 #1 2.301 1.202 1.872 -0.670 57.580 3.299 0.033
H14 #16 C2 #2 3.017 -0.020 0.093 -0.113 7.991 3.276 0.033
H14 #16 C3 #3 3.138 -0.031 0.057 -0.088 0.000 3.276 0.033
H14 #16 C4 #4 2.582 0.251 0.560 -0.309 0.000 3.276 0.033
H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.777 2.614 0.022
H14 #16 H10 #13 2.440 0.010 0.112 -0.102 0.000 2.792 0.021
H14 #16 H12 #14 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H14 #16 H13 #15 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H15 #17 C5 #5 2.645 0.167 0.432 -0.265 18.163 3.276 0.033
H15 #17 H12 #14 2.167 0.203 0.422 -0.218 0.000 2.792 0.021
H15 #17 H13 #15 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021
H17 #19 C1 #1 2.482 0.489 0.903 -0.414 53.472 3.299 0.033
H17 #19 H14 #16 2.055 0.170 0.376 -0.205 31.940 2.614 0.022
H18 #20 H16 #18 2.352 -0.005 0.080 -0.086 27.993 2.614 0.022
N1 #21 C4 #4 3.083 0.704 1.440 -0.736 0.000 3.984 0.070
N1 #21 C5 #5 4.175 -0.065 0.038 -0.103 -25.493 3.984 0.070
N1 #21 H6 #10 3.444 -0.022 0.061 -0.084 0.000 3.667 0.028
N1 #21 H7 #11 2.745 0.442 0.804 -0.361 0.000 3.667 0.028
N1 #21 H9 #12 3.849 -0.026 0.015 -0.040 0.000 3.667 0.028
N1 #21 H10 #13 2.671 0.622 1.052 -0.430 0.000 3.667 0.028
N2 #22 C1 #1 4.199 -0.054 0.022 -0.076 -68.440 3.846 0.068
N2 #22 C4 #4 4.349 -0.046 0.013 -0.058 0.000 3.819 0.068
N2 #22 C5 #5 2.945 0.723 1.458 -0.735 -26.332 3.819 0.068
N2 #22 H12 #14 2.671 0.274 0.592 -0.319 0.000 3.409 0.033
N2 #22 H13 #15 3.304 -0.032 0.049 -0.080 0.000 3.409 0.033
N2 #22 H14 #16 3.199 -0.035 0.029 -0.064 -33.343 3.146 0.036
N2 #22 H17 #19 3.180 -0.036 0.031 -0.067 -33.538 3.146 0.036
N2 #22 H18 #20 2.557 0.161 0.438 -0.277 -41.560 3.146 0.036
N3 #23 C1 #1 2.793 1.575 2.645 -1.070 -89.340 3.846 0.068
N3 #23 C2 #2 3.471 -0.029 0.226 -0.255 -13.060 3.819 0.068
N3 #23 C3 #3 3.190 0.169 0.609 -0.439 0.000 3.819 0.068
N3 #23 H6 #10 3.322 -0.032 0.046 -0.078 0.000 3.409 0.033
N3 #23 H9 #12 3.380 -0.033 0.037 -0.069 0.000 3.409 0.033
N3 #23 H10 #13 2.688 0.248 0.554 -0.306 0.000 3.409 0.033
N3 #23 H15 #17 2.564 0.152 0.424 -0.272 -36.191 3.146 0.036
N3 #23 H16 #18 3.244 -0.035 0.024 -0.059 -28.726 3.146 0.036
N3 #23 H17 #19 2.435 0.363 0.742 -0.379 -38.082 3.146 0.036
N3 #23 H18 #20 3.224 -0.035 0.026 -0.061 -28.900 3.146 0.036
N3 #23 N1 #21 4.072 -0.064 0.036 -0.100 67.336 3.872 0.069
N4 #24 C1 #1 3.120 0.312 0.839 -0.526 -91.742 3.846 0.068
N4 #24 C5 #5 3.668 -0.064 0.114 -0.178 -21.213 3.819 0.068
N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.870 3.146 0.036
N4 #24 H15 #17 3.215 -0.035 0.027 -0.062 -33.180 3.146 0.036
N4 #24 H16 #18 2.509 0.226 0.539 -0.313 -42.336 3.146 0.036
O1 #25 C3 #3 3.321 0.030 0.360 -0.329 0.000 3.795 0.069
O1 #25 C4 #4 3.487 -0.040 0.199 -0.240 0.000 3.795 0.069
O1 #25 C5 #5 3.515 -0.047 0.181 -0.227 -27.461 3.795 0.069
O1 #25 C6 #6 2.912 0.712 1.450 -0.739 -121.065 3.767 0.070
O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.257 2.494 0.019
O1 #25 H3 #8 3.205 -0.031 0.064 -0.095 0.000 3.368 0.034
O1 #25 H10 #13 3.295 -0.034 0.045 -0.079 0.000 3.368 0.034
O1 #25 H14 #16 1.677 0.999 1.481 -0.482 -77.861 2.494 0.019
O1 #25 H17 #19 1.761 0.600 0.954 -0.354 -74.258 2.494 0.019
O1 #25 N1 #21 2.684 2.591 4.030 -1.439 81.178 3.850 0.070
O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.210 3.650 0.074
O1 #25 N3 #23 2.515 3.096 4.734 -1.638 98.371 3.650 0.074
O1 #25 N4 #24 2.631 1.881 3.109 -1.228 107.745 3.650 0.074
O3 #26 C3 #3 3.084 0.309 0.840 -0.531 0.000 3.795 0.069
O3 #26 C4 #4 3.898 -0.067 0.049 -0.116 0.000 3.795 0.069
O3 #26 C5 #5 3.791 -0.069 0.070 -0.139 -25.493 3.795 0.069
O3 #26 C6 #6 3.093 0.254 0.756 -0.502 -114.113 3.767 0.070
O3 #26 H3 #8 2.628 0.307 0.652 -0.345 0.000 3.368 0.034
O3 #26 H6 #10 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
O3 #26 N1 #21 3.642 -0.060 0.141 -0.201 60.101 3.850 0.070
O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.130 3.650 0.074
O3 #26 N3 #23 3.188 0.037 0.395 -0.358 77.931 3.650 0.074
O3 #26 N4 #24 3.027 0.217 0.717 -0.499 93.876 3.650 0.074
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BARIUM OXALATE MONOHYDRATE 981051405
New Structure Name/Conformational Index: BAOXLM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M
O1F #5 O2CM O2F #6 O2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41
O1F #5 32 O2F #6 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000
O1F #5 -0.500 O2F #6 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800
O1F #5 -0.900 O2F #6 -0.900
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 278.92571
Bond Stretching 5.22012
Angle Bending 10.65904
Out-of-Plane Bending 0.00000
Stretch-Bend 3.20158
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 4.47312
vdW Attraction -2.29138
Net vdW 2.18173
Electrostatic 257.66323
RMS gradient = 1.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
O2 #2 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756
C1 #3 C1F #4 41 41 0 1.559 1.443 0.116 3.917 5.029
C1F #4 O1F #5 41 32 0 1.283 1.261 0.022 0.326 9.756
C1F #4 O2F #6 41 32 0 1.283 1.261 0.022 0.326 9.756
TOTAL BOND STRAIN ENERGY = 5.2201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
O1 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
O2 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O1F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
C1 C1F #4 O2F 41 41 32 0 116.861 107.694 9.167 2.416 1.401
O1F C1F #4 O2F 32 41 32 0 126.278 130.600 -4.322 0.498 1.181
TOTAL ANGLE STRAIN ENERGY = 10.6590
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2 C1 #3 O1 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O1 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O1 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1F C1 #3 O2 41 41 32 0 116.861 9.167 0.116 0.804 0.300
C1 C1F #4 O1F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O1F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
C1 C1F #4 O2F 41 41 32 0 116.861 9.167 0.116 0.804 0.300
O2F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300
O1F C1F #4 O2F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
O2F C1F #4 O1F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 3.2016
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1F #4 32 41 32 41 0.000 0.000 0.180
O1 C1 C1F O2 #2 32 41 41 32 0.000 0.000 0.180
O2 C1 C1F O1 #1 32 41 41 32 0.000 0.000 0.180
C1 C1F O1F O2F #6 41 41 32 32 0.000 0.000 0.180
C1 C1F O2F O1F #5 41 41 32 32 0.000 0.000 0.180
O1F C1F O2F C1 #3 32 41 32 41 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C1F #4 O1F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #3 C1F #4 O2F 32 41 41 32 0 180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O1F 32 41 41 32 0 -180.000 0.000 0.000 1.800 0.000
O2 C1 #3 C1F #4 O2F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
259.845 2.182 4.473 -2.291 257.663 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1F #5 O1 #1 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076
O2F #6 O2 #2 2.719 1.166 2.140 -0.974 72.860 3.620 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 981051405
New Structure Name/Conformational Index: BBSPRT10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C
O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS
C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB
H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC
H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7
O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3
C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37
H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5
H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570
O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658
C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150
C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150
H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.55386
Bond Stretching 2.36707
Angle Bending 5.89776
Out-of-Plane Bending 0.02771
Stretch-Bend 0.02138
Bond Torsion
Rotatable Bonds -8.47150
Ring Bonds 1.85243
Total Torsion -6.61907
Nonbonded
vdW Repulsion 39.90446
vdW Attraction -24.47987
Net vdW 15.42460
Electrostatic -30.67330
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C7 #14 13 37 0 1.891 1.891 0.000 0.000 3.031
S1 #2 C1 #8 15 3 0 1.722 1.748 -0.026 0.181 3.536
S1 #2 C3 #10 15 20 0 1.815 1.822 -0.007 0.010 2.757
S2 #3 O2 #5 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #3 O3 #6 18 32 0 1.445 1.450 -0.005 0.021 10.748
S2 #3 N1 #7 18 43 0 1.680 1.710 -0.030 0.220 3.301
S2 #3 C4 #11 18 37 0 1.773 1.770 0.003 0.002 3.281
O1 #4 C1 #8 7 3 0 1.211 1.222 -0.011 0.118 12.950
N1 #7 C2 #9 43 20 0 1.506 1.487 0.019 0.095 3.737
N1 #7 H1 #17 43 28 0 1.022 1.028 -0.006 0.019 6.265
C1 #8 C2 #9 3 20 0 1.565 1.530 0.035 0.272 3.298
C2 #9 C3 #10 20 20 0 1.552 1.526 0.026 0.164 3.663
C2 #9 H2 #18 20 5 0 1.100 1.093 0.007 0.017 4.852
C3 #10 H31 #19 20 5 0 1.096 1.093 0.003 0.003 4.852
C3 #10 H32 #20 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.231 5.573
C4 #11 C9 #16 37 37 0 1.399 1.374 0.025 0.238 5.573
C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.189 5.573
C5 #12 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #13 C7 #14 37 37 0 1.396 1.374 0.022 0.179 5.573
C6 #13 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #14 C8 #15 37 37 0 1.396 1.374 0.022 0.183 5.573
C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.187 5.573
C8 #15 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #16 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 2.3671
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 79.842 -2.865 0.306 1.666
O2 S2 #3 O3 32 18 32 0 122.335 120.924 1.411 0.068 1.569
O2 S2 #3 N1 32 18 43 0 107.077 108.548 -1.471 0.075 1.569
O2 S2 #3 C4 32 18 37 0 108.416 105.280 3.136 0.316 1.497
O3 S2 #3 N1 32 18 43 0 106.199 108.548 -2.349 0.193 1.569
O3 S2 #3 C4 32 18 37 0 108.213 105.280 2.933 0.277 1.497
N1 S2 #3 C4 43 18 37 0 102.914 99.200 3.714 0.417 1.416
S2 N1 #7 C2 18 43 20 0 125.004 123.768 1.236 0.032 0.961
S2 N1 #7 H1 18 43 28 0 111.256 116.881 -5.625 0.453 0.628
C2 N1 #7 H1 20 43 28 0 117.656 115.000 2.656 0.095 0.626
S1 C1 #8 O1 15 3 7 0 127.990 123.313 4.677 0.511 1.101
S1 C1 #8 C2 15 3 20 4 94.708 91.041 3.667 0.386 1.345
O1 C1 #8 C2 7 3 20 0 137.278 129.492 7.786 0.896 0.713
N1 C2 #9 C1 43 20 3 0 117.805 116.707 1.098 0.025 0.960
N1 C2 #9 C3 43 20 20 0 116.117 116.540 -0.423 0.004 0.964
N1 C2 #9 H2 43 20 5 0 109.238 111.686 -2.448 0.088 0.655
C1 C2 #9 C3 3 20 20 4 89.928 88.961 0.967 0.031 1.524
C1 C2 #9 H2 3 20 5 0 111.004 112.989 -1.985 0.055 0.624
C3 C2 #9 H2 20 20 5 0 111.627 113.940 -2.313 0.067 0.564
S1 C3 #10 C2 15 20 20 4 91.584 90.483 1.101 0.035 1.324
S1 C3 #10 H31 15 20 5 0 113.400 114.339 -0.939 0.011 0.562
S1 C3 #10 H32 15 20 5 0 114.919 114.339 0.580 0.004 0.562
C2 C3 #10 H31 20 20 5 0 114.380 113.940 0.440 0.002 0.564
C2 C3 #10 H32 20 20 5 0 114.125 113.940 0.185 0.000 0.564
H31 C3 #10 H32 5 20 5 0 107.964 109.107 -1.143 0.013 0.439
S2 C4 #11 C5 18 37 37 0 119.362 113.991 5.371 0.626 1.029
S2 C4 #11 C9 18 37 37 0 119.848 113.991 5.857 0.742 1.029
C5 C4 #11 C9 37 37 37 0 120.762 119.977 0.785 0.009 0.669
C4 C5 #12 C6 37 37 37 0 119.475 119.977 -0.502 0.004 0.669
C4 C5 #12 H5 37 37 5 0 120.951 120.571 0.380 0.002 0.563
C6 C5 #12 H5 37 37 5 0 119.573 120.571 -0.998 0.012 0.563
C5 C6 #13 C7 37 37 37 0 119.797 119.977 -0.180 0.000 0.669
C5 C6 #13 H6 37 37 5 0 119.593 120.571 -0.978 0.012 0.563
C7 C6 #13 H6 37 37 5 0 120.610 120.571 0.039 0.000 0.563
BR1 C7 #14 C6 13 37 37 0 119.681 118.117 1.564 0.049 0.917
BR1 C7 #14 C8 13 37 37 0 119.633 118.117 1.516 0.046 0.917
C6 C7 #14 C8 37 37 37 0 120.686 119.977 0.709 0.007 0.669
C7 C8 #15 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669
C7 C8 #15 H8 37 37 5 0 120.557 120.571 -0.014 0.000 0.563
C9 C8 #15 H8 37 37 5 0 119.667 120.571 -0.904 0.010 0.563
C4 C9 #16 C8 37 37 37 0 119.487 119.977 -0.489 0.004 0.669
C4 C9 #16 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563
C8 C9 #16 H9 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.8978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #2 C3 3 15 20 4 76.977 -2.865 -0.026 0.056 0.300
C3 S1 #2 C1 20 15 3 4 76.977 -2.865 -0.007 0.015 0.300
O2 S2 #3 O3 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O3 S2 #3 O2 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404
O2 S2 #3 N1 32 18 43 0 107.077 -1.471 -0.005 0.007 0.384
N1 S2 #3 O2 43 18 32 0 107.077 -1.471 -0.030 0.031 0.281
O2 S2 #3 C4 32 18 37 0 108.416 3.136 -0.005 -0.011 0.300
C4 S2 #3 O2 37 18 32 0 108.416 3.136 0.003 0.007 0.300
O3 S2 #3 N1 32 18 43 0 106.199 -2.349 -0.005 0.012 0.384
N1 S2 #3 O3 43 18 32 0 106.199 -2.349 -0.030 0.049 0.281
O3 S2 #3 C4 32 18 37 0 108.213 2.933 -0.005 -0.011 0.300
C4 S2 #3 O3 37 18 32 0 108.213 2.933 0.003 0.007 0.300
N1 S2 #3 C4 43 18 37 0 102.914 3.714 -0.030 -0.083 0.300
C4 S2 #3 N1 37 18 43 0 102.914 3.714 0.003 0.009 0.300
S2 N1 #7 C2 18 43 20 0 125.004 1.236 -0.030 -0.046 0.500
C2 N1 #7 S2 20 43 18 0 125.004 1.236 0.019 0.018 0.300
S2 N1 #7 H1 18 43 28 0 111.256 -5.625 -0.030 0.146 0.350
H1 N1 #7 S2 28 43 18 0 111.256 -5.625 -0.006 0.005 0.050
C2 N1 #7 H1 20 43 28 0 117.656 2.656 0.019 0.038 0.300
H1 N1 #7 C2 28 43 20 0 117.656 2.656 -0.006 -0.004 0.100
S1 C1 #8 O1 15 3 7 0 127.990 4.677 -0.026 -0.153 0.500
O1 C1 #8 S1 7 3 15 0 127.990 4.677 -0.011 -0.039 0.300
S1 C1 #8 C2 15 3 20 4 94.708 3.667 -0.026 -0.120 0.500
C2 C1 #8 S1 20 3 15 4 94.708 3.667 0.035 0.097 0.300
O1 C1 #8 C2 7 3 20 0 137.278 7.786 -0.011 -0.188 0.865
C2 C1 #8 O1 20 3 7 0 137.278 7.786 0.035 -0.124 -0.181
N1 C2 #9 C1 43 20 3 0 117.805 1.098 0.019 0.016 0.300
C1 C2 #9 N1 3 20 43 0 117.805 1.098 0.035 0.029 0.300
N1 C2 #9 C3 43 20 20 0 116.117 -0.423 0.019 -0.006 0.300
C3 C2 #9 N1 20 20 43 0 116.117 -0.423 0.026 -0.008 0.300
N1 C2 #9 H2 43 20 5 0 109.238 -2.448 0.019 -0.035 0.300
H2 C2 #9 N1 5 20 43 0 109.238 -2.448 0.007 -0.004 0.100
C1 C2 #9 C3 3 20 20 4 89.928 0.967 0.035 0.052 0.607
C3 C2 #9 C1 20 20 3 4 89.928 0.967 0.026 0.027 0.437
C1 C2 #9 H2 3 20 5 0 111.004 -1.985 0.035 0.009 -0.049
H2 C2 #9 C1 5 20 3 0 111.004 -1.985 0.007 -0.006 0.171
C3 C2 #9 H2 20 20 5 0 111.627 -2.313 0.026 -0.012 0.079
H2 C2 #9 C3 5 20 20 0 111.627 -2.313 0.007 -0.004 0.101
S1 C3 #10 C2 15 20 20 4 91.584 1.101 -0.007 -0.010 0.500
C2 C3 #10 S1 20 20 15 4 91.584 1.101 0.026 0.021 0.300
S1 C3 #10 H31 15 20 5 0 113.400 -0.939 -0.007 0.006 0.350
H31 C3 #10 S1 5 20 15 0 113.400 -0.939 0.003 0.000 0.050
S1 C3 #10 H32 15 20 5 0 114.919 0.580 -0.007 -0.004 0.350
H32 C3 #10 S1 5 20 15 0 114.919 0.580 0.001 0.000 0.050
C2 C3 #10 H31 20 20 5 0 114.380 0.440 0.026 0.002 0.079
H31 C3 #10 C2 5 20 20 0 114.380 0.440 0.003 0.000 0.101
C2 C3 #10 H32 20 20 5 0 114.125 0.185 0.026 0.001 0.079
H32 C3 #10 C2 5 20 20 0 114.125 0.185 0.001 0.000 0.101
H31 C3 #10 H32 5 20 5 0 107.964 -1.143 0.003 -0.002 0.182
H32 C3 #10 H31 5 20 5 0 107.964 -1.143 0.001 -0.001 0.182
S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.021 0.500
C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.100 0.300
S2 C4 #11 C9 18 37 37 0 119.848 5.857 0.003 0.023 0.500
C9 C4 #11 S2 37 37 18 0 119.848 5.857 0.025 0.110 0.300
C5 C4 #11 C9 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C9 C4 #11 C5 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411
C4 C5 #12 C6 37 37 37 0 119.475 -0.502 0.025 0.013 -0.411
C6 C5 #12 C4 37 37 37 0 119.475 -0.502 0.022 0.011 -0.411
C4 C5 #12 H5 37 37 5 0 120.951 0.380 0.025 0.006 0.250
H5 C5 #12 C4 5 37 37 0 120.951 0.380 0.004 0.001 0.279
C6 C5 #12 H5 37 37 5 0 119.573 -0.998 0.022 -0.014 0.250
H5 C5 #12 C6 5 37 37 0 119.573 -0.998 0.004 -0.003 0.279
C5 C6 #13 C7 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C7 C6 #13 C5 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411
C5 C6 #13 H6 37 37 5 0 119.593 -0.978 0.022 -0.014 0.250
H6 C6 #13 C5 5 37 37 0 119.593 -0.978 0.003 -0.002 0.279
C7 C6 #13 H6 37 37 5 0 120.610 0.039 0.022 0.001 0.250
H6 C6 #13 C7 5 37 37 0 120.610 0.039 0.003 0.000 0.279
BR1 C7 #14 C6 13 37 37 0 119.681 1.564 0.000 -0.001 0.500
C6 C7 #14 BR1 37 37 13 0 119.681 1.564 0.022 0.025 0.300
BR1 C7 #14 C8 13 37 37 0 119.633 1.516 0.000 -0.001 0.500
C8 C7 #14 BR1 37 37 13 0 119.633 1.516 0.022 0.025 0.300
C6 C7 #14 C8 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C8 C7 #14 C6 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411
C7 C8 #15 C9 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C9 C8 #15 C7 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411
C7 C8 #15 H8 37 37 5 0 120.557 -0.014 0.022 0.000 0.250
H8 C8 #15 C7 5 37 37 0 120.557 -0.014 0.003 0.000 0.279
C9 C8 #15 H8 37 37 5 0 119.667 -0.904 0.022 -0.013 0.250
H8 C8 #15 C9 5 37 37 0 119.667 -0.904 0.003 -0.002 0.279
C4 C9 #16 C8 37 37 37 0 119.487 -0.489 0.025 0.013 -0.411
C8 C9 #16 C4 37 37 37 0 119.487 -0.489 0.022 0.011 -0.411
C4 C9 #16 H9 37 37 5 0 120.986 0.415 0.025 0.007 0.250
H9 C9 #16 C4 5 37 37 0 120.986 0.415 0.004 0.001 0.279
C8 C9 #16 H9 37 37 5 0 119.525 -1.046 0.022 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0214
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C2 H1 #17 18 43 20 28 26.224 0.000 0.000
S2 N1 H1 C2 #9 18 43 28 20 -22.854 0.000 0.000
C2 N1 H1 S2 #3 20 43 28 18 24.120 0.000 0.000
S1 C1 O1 C2 #9 15 3 7 20 -1.576 0.007 0.130
S1 C1 C2 O1 #4 15 3 20 7 1.246 0.004 0.130
O1 C1 C2 S1 #2 7 3 20 15 -1.831 0.010 0.130
S2 C4 C5 C9 #16 18 37 37 37 -1.638 0.002 0.035
S2 C4 C9 C5 #12 18 37 37 37 1.646 0.002 0.035
C5 C4 C9 S2 #3 37 37 37 18 -1.661 0.002 0.035
C4 C5 C6 H5 #21 37 37 37 5 -0.212 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.215 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.212 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 -0.100 0.000 0.015
C5 C6 H6 C7 #14 37 37 5 37 0.099 0.000 0.015
C7 C6 H6 C5 #12 37 37 5 37 -0.100 0.000 0.015
BR1 C7 C6 C8 #15 13 37 37 37 0.310 0.000 0.035
BR1 C7 C8 C6 #13 13 37 37 37 -0.310 0.000 0.035
C6 C7 C8 BR1 #1 37 37 37 13 0.313 0.000 0.035
C7 C8 C9 H8 #23 37 37 37 5 0.232 0.000 0.015
C7 C8 H8 C9 #16 37 37 5 37 -0.234 0.000 0.015
C9 C8 H8 C7 #14 37 37 5 37 0.232 0.000 0.015
C4 C9 C8 H9 #24 37 37 37 5 -0.248 0.000 0.015
C4 C9 H9 C8 #15 37 37 5 37 0.252 0.000 0.015
C8 C9 H9 C4 #11 37 37 5 37 -0.248 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0277
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.952 0.000 0.000 7.000 0.000
BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.164 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
BR1 C7 #14 C8 #15 H8 13 37 37 5 0 0.285 0.000 0.000 7.000 0.000
S1 C1 #8 C2 #9 N1 15 3 20 43 0 -141.041 -0.218 0.000 0.000 -0.300
S1 C1 #8 C2 #9 C3 15 3 20 20 4 -21.239 -0.216 0.000 0.000 -0.300
S1 C1 #8 C2 #9 H2 15 3 20 5 0 91.983 -0.166 0.000 0.000 -0.300
S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.298 0.144 0.000 0.000 0.200
S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.041 0.000 0.000 0.000 0.000
S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.608 0.114 0.000 0.000 0.200
S2 N1 #7 C2 #9 C1 18 43 20 3 0 -100.844 0.228 0.000 0.000 0.297
S2 N1 #7 C2 #9 C3 18 43 20 20 0 154.267 0.116 0.000 0.000 0.297
S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.979 0.172 0.000 0.000 0.297
S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.571 0.000 0.000 7.000 0.000
S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.676 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 C8 18 37 37 37 0 -179.500 0.001 0.000 7.000 0.000
S2 C4 #11 C9 #16 H9 18 37 37 5 0 0.211 0.000 0.000 7.000 0.000
O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.884 0.168 0.000 1.423 0.000
O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.122 0.273 0.000 0.400 0.400
O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.923 0.000 0.000 0.000 0.000
O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.854 -0.065 0.000 0.000 -0.131
O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.157 0.000 0.000 0.000 0.350
O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.147 0.143 0.528 0.342 0.000
O2 S2 #3 C4 #11 C5 32 18 37 37 0 -166.011 -0.137 -0.173 -0.965 -0.610
O2 S2 #3 C4 #11 C9 32 18 37 37 0 12.101 -0.764 -0.173 -0.965 -0.610
O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.629 0.041 0.000 0.000 0.350
O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.932 0.542 0.528 0.342 0.000
O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.340 -0.705 -0.173 -0.965 -0.610
O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.772 -0.660 -0.173 -0.965 -0.610
N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.793 -1.664 0.228 -1.741 -0.371
N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.096 -1.872 0.228 -1.741 -0.371
N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.636 0.128 0.000 0.000 0.200
N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.393 0.152 0.000 0.000 0.200
C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.643 0.262 0.000 0.000 0.336
C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.868 0.243 0.000 0.000 0.336
C1 S1 #2 C3 #10 H32 3 15 20 5 0 -136.270 0.279 0.000 0.000 0.336
C1 C2 #9 N1 #7 H1 3 20 43 28 0 49.230 0.023 0.000 0.000 0.297
C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.621 0.056 0.000 0.000 0.083
C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.350 0.065 0.000 0.000 0.083
C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.017 0.012 0.000 0.000 0.350
C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.534 0.144 0.000 1.423 0.000
C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.659 0.004 0.000 0.000 0.297
C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.679 -3.951 -2.014 -1.646 -2.068
C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.607 0.001 0.000 7.000 0.000
C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.279 0.001 0.000 7.000 0.000
C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.482 0.000 0.000 7.000 0.000
C4 C9 #16 C8 #15 H8 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C5 C4 #11 C9 #16 C8 37 37 37 37 0 -1.415 0.004 0.000 7.000 0.000
C5 C4 #11 C9 #16 H9 37 37 37 5 0 178.295 0.006 0.000 7.000 0.000
C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000
C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.477 0.005 0.000 7.000 0.000
C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.375 0.000 0.000 7.000 0.000
C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.355 0.001 0.000 7.000 0.000
C7 C6 #13 C5 #12 H5 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C7 C8 #15 C9 #16 H9 37 37 37 5 0 -179.233 0.001 0.000 7.000 0.000
C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C9 C4 #11 C5 #12 H5 37 37 37 5 0 -178.769 0.003 0.000 7.000 0.000
H1 N1 #7 C2 #9 H2 28 43 20 5 0 177.053 0.002 0.000 0.000 0.297
H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.730 0.204 0.000 0.000 0.424
H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.701 0.259 0.000 0.000 0.424
H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.500 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -6.6191
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.720 15.425 39.904 -24.480 -30.673 -8.472
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 S1 #2 5.196 -0.112 0.016 -0.128 -32.794 4.203 0.258
O1 #4 S2 #3 4.175 -0.100 0.036 -0.137 -64.822 3.784 0.130
N1 #7 S1 #2 3.752 -0.037 0.474 -0.511 20.284 4.162 0.130
N1 #7 O1 #4 3.267 0.021 0.345 -0.324 37.022 3.717 0.070
C1 #8 S2 #3 3.843 -0.127 0.217 -0.345 60.911 3.990 0.135
C2 #9 O2 #5 3.256 0.079 0.453 -0.374 -17.629 3.795 0.069
C2 #9 O3 #6 3.933 -0.066 0.044 -0.109 -14.633 3.795 0.069
C3 #10 S2 #3 4.151 -0.125 0.075 -0.200 18.614 3.968 0.135
C3 #10 O1 #4 3.383 -0.021 0.238 -0.259 -8.974 3.747 0.067
C4 #11 BR1 #1 4.668 -0.129 0.050 -0.179 0.070 4.265 0.162
C4 #11 O1 #4 3.508 -0.010 0.239 -0.249 0.479 3.916 0.061
C4 #11 C1 #8 3.630 0.005 0.299 -0.293 -0.534 4.095 0.067
C4 #11 C2 #9 3.254 0.407 0.980 -0.572 -0.244 4.075 0.067
C5 #12 BR1 #1 4.159 -0.158 0.222 -0.381 0.985 4.265 0.162
C5 #12 O1 #4 3.432 0.024 0.311 -0.287 8.154 3.916 0.061
C5 #12 O2 #5 3.887 -0.064 0.080 -0.144 6.168 3.955 0.064
C5 #12 O3 #6 2.997 0.873 1.649 -0.776 7.969 3.955 0.064
C5 #12 N1 #7 3.401 0.154 0.580 -0.426 9.365 4.055 0.068
C5 #12 C1 #8 3.951 -0.064 0.105 -0.169 -8.192 4.095 0.067
C5 #12 C2 #9 4.013 -0.066 0.081 -0.147 -4.413 4.075 0.067
C6 #13 S2 #3 4.044 -0.133 0.159 -0.292 -13.204 4.100 0.133
C6 #13 O1 #4 3.761 -0.057 0.101 -0.158 7.449 3.916 0.061
C6 #13 O3 #6 4.364 -0.050 0.018 -0.067 7.335 3.955 0.064
C6 #13 N1 #7 4.633 -0.045 0.012 -0.057 9.201 4.055 0.068
C6 #13 C1 #8 4.557 -0.050 0.017 -0.066 -7.114 4.095 0.067
C7 #14 S2 #3 4.551 -0.100 0.034 -0.134 11.592 4.100 0.133
C7 #14 O1 #4 4.137 -0.055 0.030 -0.085 -5.018 3.916 0.061
C7 #14 C4 #11 2.778 4.198 6.122 -1.924 -0.088 4.193 0.068
C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.189 4.100 0.133
C8 #15 O1 #4 4.224 -0.051 0.023 -0.074 6.643 3.916 0.061
C8 #15 O2 #5 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064
C8 #15 C1 #8 4.618 -0.047 0.014 -0.061 -7.021 4.095 0.067
C8 #15 C2 #9 4.706 -0.042 0.010 -0.052 -3.770 4.075 0.067
C8 #15 C5 #12 2.802 3.865 5.688 -1.823 1.965 4.193 0.068
C9 #16 BR1 #1 4.159 -0.158 0.223 -0.381 0.985 4.265 0.162
C9 #16 O1 #4 3.933 -0.061 0.057 -0.118 7.128 3.916 0.061
C9 #16 O2 #5 2.943 1.111 1.983 -0.872 8.114 3.955 0.064
C9 #16 O3 #6 3.831 -0.062 0.097 -0.159 6.257 3.955 0.064
C9 #16 N1 #7 3.608 -0.001 0.290 -0.291 8.835 4.055 0.068
C9 #16 C1 #8 4.020 -0.066 0.085 -0.151 -8.054 4.095 0.067
C9 #16 C2 #9 3.700 -0.027 0.222 -0.250 -4.782 4.075 0.067
C9 #16 C6 #13 2.801 3.870 5.695 -1.825 1.965 4.193 0.068
H1 #17 O3 #6 2.510 -0.019 0.017 -0.036 -26.559 2.494 0.019
H1 #17 C1 #8 2.906 0.008 0.158 -0.150 23.284 3.299 0.033
H1 #17 C3 #10 2.904 0.003 0.148 -0.145 7.685 3.276 0.033
H1 #17 C4 #11 3.222 -0.027 0.063 -0.090 -0.288 3.403 0.031
H1 #17 C5 #12 3.543 -0.029 0.019 -0.048 -5.822 3.403 0.031
H2 #18 S1 #2 2.921 0.776 1.382 -0.606 0.000 3.929 0.044
H2 #18 S2 #3 2.907 0.337 0.807 -0.469 0.000 3.643 0.054
H2 #18 O1 #4 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H2 #18 O2 #5 2.888 0.040 0.227 -0.187 0.000 3.368 0.034
H2 #18 C4 #11 3.192 0.051 0.202 -0.151 0.000 3.793 0.025
H2 #18 C9 #16 3.235 0.035 0.173 -0.138 0.000 3.793 0.025
H31 #19 N1 #7 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H31 #19 C1 #8 2.795 0.301 0.601 -0.300 0.000 3.633 0.027
H31 #19 H1 #17 2.675 -0.020 0.036 -0.056 0.000 2.792 0.021
H31 #19 H2 #18 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H32 #20 N1 #7 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H32 #20 C1 #8 3.126 0.028 0.174 -0.146 0.000 3.633 0.027
H32 #20 H2 #18 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H5 #21 S2 #3 2.893 0.365 0.849 -0.484 18.368 3.643 0.054
H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.899 3.368 0.034
H5 #21 N1 #7 3.386 -0.026 0.057 -0.083 -12.539 3.563 0.030
H5 #21 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H5 #21 C8 #15 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C9 #16 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 BR1 #1 2.971 0.693 1.332 -0.639 -1.373 3.900 0.055
H6 #22 C4 #11 3.399 -0.004 0.096 -0.101 -0.097 3.793 0.025
H6 #22 C8 #15 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H6 #22 C9 #16 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #22 H5 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
H8 #23 BR1 #1 2.969 0.699 1.341 -0.642 -1.374 3.900 0.055
H8 #23 C4 #11 3.399 -0.004 0.096 -0.100 -0.097 3.793 0.025
H8 #23 C5 #12 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H8 #23 C6 #13 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H9 #24 S2 #3 2.905 0.340 0.811 -0.471 18.291 3.643 0.054
H9 #24 O2 #5 2.550 0.473 0.891 -0.418 -12.454 3.368 0.034
H9 #24 N1 #7 3.752 -0.027 0.015 -0.042 -11.334 3.563 0.030
H9 #24 C2 #9 3.720 -0.027 0.018 -0.045 4.757 3.599 0.028
H9 #24 C5 #12 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #24 C6 #13 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #24 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025
H9 #24 H2 #18 2.987 -0.022 0.020 -0.042 0.000 2.970 0.022
H9 #24 H8 #23 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 981051405
New Structure Name/Conformational Index: BEVJER10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 C=C C4 #4 CSP
N5 #5 NSP C6 #6 CSP N7 #7 NSP C8 #8 C=C
C9 #9 CSP N10 #10 NSP C11 #11 CSP N12 #12 NSP
C1B #13 CE4R C2B #14 CE4R C3B #15 C=C C8B #16 C=C
C4B #17 CSP C6B #18 CSP C9B #19 CSP C11B #20 CSP
N5B #21 NSP N7B #22 NSP N10B #23 NSP N12B #24 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 2 C4 #4 4
N5 #5 42 C6 #6 4 N7 #7 42 C8 #8 2
C9 #9 4 N10 #10 42 C11 #11 4 N12 #12 42
C1B #13 30 C2B #14 30 C3B #15 2 C8B #16 2
C4B #17 4 C6B #18 4 C9B #19 4 C11B #20 4
N5B #21 42 N7B #22 42 N10B #23 42 N12B #24 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C1B #13 0.000 C2B #14 0.000 C3B #15 0.000 C8B #16 0.000
C4B #17 0.000 C6B #18 0.000 C9B #19 0.000 C11B #20 0.000
N5B #21 0.000 N7B #22 0.000 N10B #23 0.000 N12B #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.031 C2 #2 -0.031 C3 #3 0.161 C4 #4 0.492
N5 #5 -0.557 C6 #6 0.492 N7 #7 -0.557 C8 #8 0.161
C9 #9 0.492 N10 #10 -0.557 C11 #11 0.492 N12 #12 -0.557
C1B #13 -0.031 C2B #14 -0.031 C3B #15 0.161 C8B #16 0.161
C4B #17 0.492 C6B #18 0.492 C9B #19 0.492 C11B #20 0.492
N5B #21 -0.557 N7B #22 -0.557 N10B #23 -0.557 N12B #24 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.75346
Bond Stretching 3.63916
Angle Bending 20.30519
Out-of-Plane Bending 0.34488
Stretch-Bend -1.74648
Bond Torsion
Rotatable Bonds 1.98187
Ring Bonds 8.55155
Total Torsion 10.53342
Nonbonded
vdW Repulsion 42.92602
vdW Attraction -33.65215
Net vdW 9.27387
Electrostatic -23.59657
RMS gradient = 7.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 1 1.461 1.428 0.033 0.385 5.355
C1 #1 C3 #3 30 2 0 1.357 1.331 0.026 0.365 8.166
C1 #1 C1B #13 30 30 1 1.461 1.428 0.033 0.384 5.355
C2 #2 C8 #8 30 2 0 1.357 1.331 0.026 0.365 8.166
C2 #2 C2B #14 30 30 1 1.461 1.428 0.033 0.384 5.355
C3 #3 C4 #4 2 4 1 1.429 1.415 0.014 0.079 5.657
C3 #3 C6 #6 2 4 1 1.429 1.415 0.014 0.078 5.657
C4 #4 N5 #5 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6 #6 N7 #7 4 42 0 1.159 1.160 -0.001 0.001 16.582
C8 #8 C9 #9 2 4 1 1.429 1.415 0.014 0.079 5.657
C8 #8 C11 #11 2 4 1 1.429 1.415 0.014 0.078 5.657
C9 #9 N10 #10 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N12 #12 4 42 0 1.159 1.160 -0.001 0.001 16.582
C1B #13 C2B #14 30 30 1 1.461 1.428 0.033 0.385 5.355
C1B #13 C3B #15 30 2 0 1.357 1.331 0.026 0.365 8.166
C2B #14 C8B #16 30 2 0 1.357 1.331 0.026 0.365 8.166
C3B #15 C4B #17 2 4 1 1.429 1.415 0.014 0.079 5.657
C3B #15 C6B #18 2 4 1 1.429 1.415 0.014 0.078 5.657
C8B #16 C9B #19 2 4 1 1.429 1.415 0.014 0.079 5.657
C8B #16 C11B #20 2 4 1 1.429 1.415 0.014 0.078 5.657
C4B #17 N5B #21 4 42 0 1.159 1.160 -0.001 0.002 16.582
C6B #18 N7B #22 4 42 0 1.159 1.160 -0.001 0.001 16.582
C9B #19 N10B #23 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11B #20 N12B #24 4 42 0 1.159 1.160 -0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 3.6392
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C1 #1 C1B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C3 C1 #1 C1B 2 30 30 1 136.653 132.225 4.428 0.313 0.751
C1 C2 #2 C8 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1 C2 #2 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C8 C2 #2 C2B 2 30 30 1 136.652 132.225 4.427 0.313 0.751
C1 C3 #3 C4 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1 C3 #3 C6 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C4 C3 #3 C6 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C3 C4 #4 N5 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3 C6 #6 N7 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C2 C8 #8 C9 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2 C8 #8 C11 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9 C8 #8 C11 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C8 C9 #9 N10 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8 C11 #11 N12 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
C1 C1B #13 C2B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230
C1 C1B #13 C3B 30 30 2 1 136.653 132.225 4.428 0.313 0.751
C2B C1B #13 C3B 30 30 2 1 136.650 132.225 4.425 0.312 0.751
C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230
C2 C2B #14 C8B 30 30 2 1 136.652 132.225 4.427 0.313 0.751
C1B C2B #14 C8B 30 30 2 1 136.651 132.225 4.426 0.313 0.751
C1B C3B #15 C4B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C1B C3B #15 C6B 30 2 4 1 122.732 126.938 -4.206 0.327 0.819
C4B C3B #15 C6B 4 2 4 2 113.979 124.158 -10.179 2.024 0.832
C2B C8B #16 C9B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819
C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.326 0.819
C9B C8B #16 C11B 4 2 4 2 113.977 124.158 -10.181 2.025 0.832
C3B C4B #17 N5B 2 4 42 1 176.328 180.000 -3.672 0.140 0.474
C3B C6B #18 N7B 2 4 42 1 176.326 180.000 -3.674 0.140 0.474
C8B C9B #19 N10B 2 4 42 1 176.324 180.000 -3.676 0.140 0.474
C8B C11B #20 N12B 2 4 42 1 176.327 180.000 -3.673 0.140 0.474
TOTAL ANGLE STRAIN ENERGY = 20.3052
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3 C1 #1 C2 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C1 #1 C1B 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1B C1 #1 C2 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C3 C1 #1 C1B 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C1B C1 #1 C3 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C1 C2 #2 C8 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8 C2 #2 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1 C2 #2 C2B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2B C2 #2 C1 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C8 C2 #2 C2B 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C2B C2 #2 C8 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C1 C3 #3 C4 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1 C3 #3 C6 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C6 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C4 C3 #3 C6 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6 C3 #3 C4 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2 C8 #8 C9 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2 C8 #8 C11 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11 C8 #8 C2 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9 C8 #8 C11 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11 C8 #8 C9 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
C1 C1B #13 C2B 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300
C2B C1B #13 C1 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300
C1 C1B #13 C3B 30 30 2 2 136.653 4.428 0.033 0.109 0.300
C3B C1B #13 C1 2 30 30 2 136.653 4.428 0.026 0.085 0.300
C2B C1B #13 C3B 30 30 2 2 136.650 4.425 0.033 0.109 0.300
C3B C1B #13 C2B 2 30 30 2 136.650 4.425 0.026 0.085 0.300
C2 C2B #14 C1B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300
C1B C2B #14 C2 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300
C2 C2B #14 C8B 30 30 2 2 136.652 4.427 0.033 0.109 0.300
C8B C2B #14 C2 2 30 30 2 136.652 4.427 0.026 0.085 0.300
C1B C2B #14 C8B 30 30 2 2 136.651 4.426 0.033 0.109 0.300
C8B C2B #14 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300
C1B C3B #15 C4B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C4B C3B #15 C1B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C1B C3B #15 C6B 30 2 4 1 122.732 -4.206 0.026 -0.081 0.300
C6B C3B #15 C1B 4 2 30 1 122.732 -4.206 0.014 -0.045 0.300
C4B C3B #15 C6B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C6B C3B #15 C4B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300
C2B C8B #16 C9B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300
C9B C8B #16 C2B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300
C2B C8B #16 C11B 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300
C11B C8B #16 C2B 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300
C9B C8B #16 C11B 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300
C11B C8B #16 C9B 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7465
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C1B #13 30 30 2 30 -5.051 0.006 0.010
C2 C1 C1B C3 #3 30 30 30 2 3.471 0.003 0.010
C3 C1 C1B C2 #2 2 30 30 30 -5.051 0.006 0.010
C1 C2 C8 C2B #14 30 30 2 30 -5.051 0.006 0.010
C1 C2 C2B C8 #8 30 30 30 2 3.471 0.003 0.010
C8 C2 C2B C1 #1 2 30 30 30 -5.051 0.006 0.010
C1 C3 C4 C6 #6 30 2 4 4 -7.616 0.025 0.020
C1 C3 C6 C4 #4 30 2 4 4 7.616 0.025 0.020
C4 C3 C6 C1 #1 4 2 4 30 -7.009 0.022 0.020
C2 C8 C9 C11 #11 30 2 4 4 -7.615 0.025 0.020
C2 C8 C11 C9 #9 30 2 4 4 7.615 0.025 0.020
C9 C8 C11 C2 #2 4 2 4 30 -7.008 0.022 0.020
C1 C1B C2B C3B #15 30 30 30 2 -3.471 0.003 0.010
C1 C1B C3B C2B #14 30 30 2 30 5.051 0.006 0.010
C2B C1B C3B C1 #1 30 30 2 30 -5.051 0.006 0.010
C2 C2B C1B C8B #16 30 30 30 2 -3.471 0.003 0.010
C2 C2B C8B C1B #13 30 30 2 30 5.051 0.006 0.010
C1B C2B C8B C2 #2 30 30 2 30 -5.051 0.006 0.010
C1B C3B C4B C6B #18 30 2 4 4 -7.616 0.025 0.020
C1B C3B C6B C4B #17 30 2 4 4 7.616 0.025 0.020
C4B C3B C6B C1B #13 4 2 4 30 -7.008 0.022 0.020
C2B C8B C9B C11B #20 30 2 4 4 -7.615 0.025 0.020
C2B C8B C11B C9B #19 30 2 4 4 7.615 0.025 0.020
C9B C8B C11B C2B #14 4 2 4 30 -7.008 0.022 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3449
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C8 #8 C9 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.783 0.245 0.000 12.000 0.000
C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000
C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000
C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000
C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.784 0.245 0.000 12.000 0.000
C2 C2B #14 C8B #16 C11B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000
C3 C1 #1 C2 #2 C8 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.082 0.532 0.000 1.800 0.000
C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.783 0.245 0.000 12.000 0.000
C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.081 0.532 0.000 1.800 0.000
C8 C2 #2 C2B #14 C8B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000
C9 C8 #8 C2 #2 C2B 4 2 30 30 0 -171.784 0.245 0.000 12.000 0.000
C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000
C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000
C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000
C1B C2B #14 C8B #16 C11B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C2B C1B #13 C3B #15 C4B 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000
C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000
C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000
TOTAL TORSION STRAIN ENERGY = 10.5334
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-12.341 9.274 42.926 -33.652 -23.597 1.982
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
N5 #5 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5 #5 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C6 #6 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C6 #6 N5 #5 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N7 #7 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7 #7 C4 #4 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
C8 #8 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8 #8 C4 #4 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8 #8 N5 #5 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C9 #9 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9 #9 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9 #9 C4 #4 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C9 #9 N5 #5 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10 #10 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10 #10 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10 #10 C4 #4 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10 #10 N5 #5 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
C11 #11 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C11 #11 N10 #10 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N12 #12 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12 #12 C9 #9 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12 #12 N10 #10 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
C1B #13 C4 #4 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C1B #13 C6 #6 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C1B #13 N7 #7 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C1B #13 C8 #8 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C1B #13 C9 #9 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C1B #13 C11 #11 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C3 #3 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C2B #14 C4 #4 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C6 #6 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C2B #14 C9 #9 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C2B #14 C11 #11 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C2B #14 N12 #12 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
C3B #15 C2 #2 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C3B #15 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C3B #15 C6 #6 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C3B #15 N7 #7 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C3B #15 C8 #8 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C1 #1 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068
C8B #16 C3 #3 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068
C8B #16 C8 #8 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C8B #16 C11 #11 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C8B #16 N12 #12 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
C8B #16 C3B #15 3.487 0.188 0.638 -0.450 1.825 4.193 0.068
C4B #17 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C4B #17 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C4B #17 C2B #14 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068
C4B #17 C8B #16 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C6B #18 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C6B #18 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C6B #18 C6 #6 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C6B #18 N7 #7 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
C6B #18 C2B #14 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C9B #19 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
C9B #19 C1B #13 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C9B #19 C3B #15 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C9B #19 C4B #17 3.296 0.462 1.070 -0.608 24.031 4.154 0.068
C11B #20 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068
C11B #20 C2 #2 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068
C11B #20 C8 #8 3.601 0.063 0.417 -0.354 7.206 4.174 0.068
C11B #20 C11 #11 3.296 0.462 1.069 -0.608 24.030 4.154 0.068
C11B #20 N12 #12 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
C11B #20 C1B #13 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068
N5B #21 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N5B #21 C2B #14 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N5B #21 C8B #16 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N5B #21 C6B #18 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N5B #21 C9B #19 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N7B #22 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N7B #22 C6 #6 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N7B #22 N7 #7 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N7B #22 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N7B #22 C4B #17 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072
N10B #23 C1B #13 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N10B #23 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N10B #23 C3B #15 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N10B #23 C4B #17 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068
N10B #23 C11B #20 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068
N10B #23 N5B #21 3.415 0.024 0.361 -0.337 29.740 3.890 0.072
N12B #24 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068
N12B #24 C8 #8 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068
N12B #24 C11 #11 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068
N12B #24 N12 #12 3.416 0.024 0.361 -0.337 29.739 3.890 0.072
N12B #24 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068
N12B #24 C9B #19 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068
N12B #24 N10B #23 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 981051406
New Structure Name/Conformational Index: BEWCUB
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR4R C6 #6 CE4R C7 #7 C=ON C8 #8 C=C
S9 #9 S=O C10 #10 C=C C11 #11 C=C N12 #12 NC=O
C13 #13 C=ON O14 #14 O=CN C15 #15 CR O16 #16 O=S
C17 #17 CR C18 #18 CR O19 #19 OC=O C20 #20 COO
O21 #21 O=CO C22 #22 CR O23 #23 O=CN C24 #24 COO
O25 #25 O=CO O26 #26 OC=O C27 #27 CR C28 #28 CB
C29 #29 CB C30 #30 CB C31 #31 CB C32 #32 CB
C33 #33 CB N34 #34 NO2 O35 #35 O2N O36 #36 O2N
H1 #37 HC H2 #38 HC H3 #39 HC H4 #40 HC
H5 #41 HC H6 #42 HNCO H7 #43 HC H8 #44 HC
H9 #45 HC H10 #46 HC H11 #47 HC H12 #48 HC
H13 #49 HC H14 #50 HC H15 #51 HC H16 #52 HC
H17 #53 HC H18 #54 HC H19 #55 HC H20 #56 HC
H21 #57 HC H22 #58 HC H23 #59 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 20 C6 #6 30 C7 #7 3 C8 #8 2
S9 #9 17 C10 #10 2 C11 #11 2 N12 #12 10
C13 #13 3 O14 #14 7 C15 #15 1 O16 #16 7
C17 #17 1 C18 #18 1 O19 #19 6 C20 #20 3
O21 #21 7 C22 #22 1 O23 #23 7 C24 #24 3
O25 #25 7 O26 #26 6 C27 #27 1 C28 #28 37
C29 #29 37 C30 #30 37 C31 #31 37 C32 #32 37
C33 #33 37 N34 #34 45 O35 #35 32 O36 #36 32
H1 #37 5 H2 #38 5 H3 #39 5 H4 #40 5
H5 #41 5 H6 #42 28 H7 #43 5 H8 #44 5
H9 #45 5 H10 #46 5 H11 #47 5 H12 #48 5
H13 #49 5 H14 #50 5 H15 #51 5 H16 #52 5
H17 #53 5 H18 #54 5 H19 #55 5 H20 #56 5
H21 #57 5 H22 #58 5 H23 #59 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
S9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 C18 #18 0.000 O19 #19 0.000 C20 #20 0.000
O21 #21 0.000 C22 #22 0.000 O23 #23 0.000 C24 #24 0.000
O25 #25 0.000 O26 #26 0.000 C27 #27 0.000 C28 #28 0.000
C29 #29 0.000 C30 #30 0.000 C31 #31 0.000 C32 #32 0.000
C33 #33 0.000 N34 #34 0.000 O35 #35 0.000 O36 #36 0.000
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.000
H5 #41 0.000 H6 #42 0.000 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.000
H21 #57 0.000 H22 #58 0.000 H23 #59 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.394 C2 #2 0.123 C3 #3 -0.082 C4 #4 0.138
C5 #5 0.363 C6 #6 -0.240 C7 #7 0.701 C8 #8 -0.245
S9 #9 0.388 C10 #10 -0.094 C11 #11 -0.041 N12 #12 -0.539
C13 #13 0.569 O14 #14 -0.570 C15 #15 0.061 O16 #16 -0.500
C17 #17 0.138 C18 #18 0.418 O19 #19 -0.430 C20 #20 0.659
O21 #21 -0.570 C22 #22 0.061 O23 #23 -0.570 C24 #24 0.706
O25 #25 -0.570 O26 #26 -0.430 C27 #27 0.423 C28 #28 -0.143
C29 #29 -0.150 C30 #30 -0.150 C31 #31 0.133 C32 #32 -0.150
C33 #33 -0.150 N34 #34 0.907 O35 #35 -0.520 O36 #36 -0.520
H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.150
H5 #41 0.150 H6 #42 0.370 H7 #43 0.000 H8 #44 0.000
H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000
H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000
H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.150
H21 #57 0.150 H22 #58 0.150 H23 #59 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.60975
Bond Stretching 4.74852
Angle Bending 20.68368
Out-of-Plane Bending -4.39092
Stretch-Bend 0.13645
Bond Torsion
Rotatable Bonds 3.00763
Ring Bonds 21.64355
Total Torsion 24.65118
Nonbonded
vdW Repulsion 117.61467
vdW Attraction -69.43111
Net vdW 48.18356
Electrostatic -41.40271
RMS gradient = 3.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.280 6.329
N1 #1 C5 #5 10 20 0 1.483 1.456 0.027 0.205 4.240
N1 #1 C7 #7 10 3 0 1.370 1.369 0.001 0.001 5.829
C2 #2 C3 #3 2 2 0 1.342 1.333 0.009 0.054 9.505
C2 #2 C24 #24 2 3 1 1.491 1.468 0.023 0.172 4.565
C3 #3 C4 #4 2 1 0 1.500 1.482 0.018 0.103 4.539
C3 #3 S9 #9 2 17 0 1.766 1.773 -0.007 0.011 3.247
C4 #4 C5 #5 1 20 0 1.529 1.504 0.025 0.195 4.650
C4 #4 H1 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 C6 #6 20 30 0 1.514 1.507 0.007 0.015 3.977
C5 #5 H3 #39 20 5 0 1.098 1.093 0.005 0.008 4.852
C6 #6 C7 #7 30 3 1 1.465 1.471 -0.006 0.011 4.481
C6 #6 C8 #8 30 2 0 1.346 1.331 0.015 0.132 8.166
C7 #7 O23 #23 3 7 0 1.212 1.222 -0.010 0.091 12.950
C8 #8 C17 #17 2 1 0 1.509 1.482 0.027 0.231 4.539
C8 #8 C18 #18 2 1 0 1.517 1.482 0.035 0.383 4.539
S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.091 3.247
S9 #9 O16 #16 17 7 0 1.500 1.500 0.000 0.000 8.770
C10 #10 C11 #11 2 2 0 1.339 1.333 0.006 0.027 9.505
C10 #10 H4 #40 2 5 0 1.084 1.083 0.001 0.000 5.170
C11 #11 N12 #12 2 10 0 1.374 1.362 0.012 0.069 6.329
C11 #11 H5 #41 2 5 0 1.090 1.083 0.007 0.019 5.170
N12 #12 C13 #13 10 3 0 1.384 1.369 0.015 0.090 5.829
N12 #12 H6 #42 10 28 0 1.013 1.015 -0.002 0.001 6.663
C13 #13 O14 #14 3 7 0 1.228 1.222 0.006 0.030 12.950
C13 #13 C15 #15 3 1 0 1.506 1.492 0.014 0.058 4.190
C15 #15 H7 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #15 H8 #44 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #15 H9 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H10 #46 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H11 #47 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H12 #48 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 O19 #19 1 6 0 1.431 1.418 0.013 0.063 5.047
C18 #18 H13 #49 1 5 0 1.097 1.093 0.004 0.005 4.766
C18 #18 H14 #50 1 5 0 1.097 1.093 0.004 0.005 4.766
O19 #19 C20 #20 6 3 0 1.361 1.355 0.006 0.016 5.801
C20 #20 O21 #21 3 7 0 1.222 1.222 0.000 0.000 12.950
C20 #20 C22 #22 3 1 0 1.498 1.492 0.006 0.011 4.190
C22 #22 H15 #51 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #22 H16 #52 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #22 H17 #53 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #24 O25 #25 3 7 0 1.222 1.222 0.000 0.000 12.950
C24 #24 O26 #26 3 6 0 1.355 1.355 0.000 0.000 5.801
O26 #26 C27 #27 6 1 0 1.432 1.418 0.014 0.071 5.047
C27 #27 C28 #28 1 37 0 1.510 1.486 0.024 0.194 4.957
C27 #27 H18 #54 1 5 0 1.096 1.093 0.003 0.003 4.766
C27 #27 H19 #55 1 5 0 1.097 1.093 0.004 0.005 4.766
C28 #28 C29 #29 37 37 0 1.403 1.374 0.029 0.313 5.573
C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.333 5.573
C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.209 5.573
C29 #29 H22 #58 37 5 0 1.089 1.084 0.005 0.009 5.306
C30 #30 C31 #31 37 37 0 1.401 1.374 0.027 0.271 5.573
C30 #30 H23 #59 37 5 0 1.088 1.084 0.004 0.006 5.306
C31 #31 C32 #32 37 37 0 1.399 1.374 0.025 0.246 5.573
C31 #31 N34 #34 37 45 0 1.468 1.431 0.037 0.425 4.705
C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.199 5.573
C32 #32 H20 #56 37 5 0 1.088 1.084 0.004 0.006 5.306
C33 #33 H21 #57 37 5 0 1.090 1.084 0.006 0.014 5.306
N34 #34 O35 #35 45 32 0 1.240 1.233 0.007 0.031 9.420
N34 #34 O36 #36 45 32 0 1.239 1.233 0.006 0.028 9.420
TOTAL BOND STRAIN ENERGY = 4.7485
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 111.544 -3.346 0.284 1.132
C2 N1 #1 C7 2 10 3 0 119.716 120.703 -0.987 0.022 1.000
C5 N1 #1 C7 20 10 3 4 93.193 93.349 -0.156 0.001 1.371
N1 C2 #2 C3 10 2 2 0 111.893 120.828 -8.935 1.865 1.003
N1 C2 #2 C24 10 2 3 1 121.131 115.698 5.433 0.647 1.039
C3 C2 #2 C24 2 2 3 1 126.970 111.297 15.673 2.614 0.545
C2 C3 #3 C4 2 2 1 0 111.148 122.141 -10.993 1.917 0.672
C2 C3 #3 S9 2 2 17 0 125.527 117.167 8.360 1.410 0.977
C4 C3 #3 S9 1 2 17 0 123.268 121.868 1.400 0.038 0.883
C3 C4 #4 C5 2 1 20 0 102.236 107.448 -5.212 0.650 1.053
C3 C4 #4 H1 2 1 5 0 111.346 110.292 1.054 0.015 0.632
C3 C4 #4 H2 2 1 5 0 111.007 110.292 0.715 0.007 0.632
C5 C4 #4 H1 20 1 5 0 112.392 111.000 1.392 0.030 0.706
C5 C4 #4 H2 20 1 5 0 110.630 111.000 -0.370 0.002 0.706
H1 C4 #4 H2 5 1 5 0 109.117 108.836 0.281 0.001 0.516
N1 C5 #5 C4 10 20 1 0 105.897 110.057 -4.160 0.429 1.100
N1 C5 #5 C6 10 20 30 4 85.994 86.657 -0.663 0.015 1.507
N1 C5 #5 H3 10 20 5 0 111.020 112.010 -0.990 0.014 0.663
C4 C5 #5 C6 1 20 30 0 120.309 115.220 5.089 0.497 0.908
C4 C5 #5 H3 1 20 5 0 113.281 114.057 -0.776 0.006 0.417
C6 C5 #5 H3 30 20 5 0 115.906 116.038 -0.132 0.000 0.688
C5 C6 #6 C7 20 30 3 7 88.225 89.957 -1.732 0.085 1.280
C5 C6 #6 C8 20 30 2 0 136.747 132.187 4.560 0.321 0.727
C7 C6 #6 C8 3 30 2 1 135.022 128.756 6.266 0.640 0.778
N1 C7 #7 C6 10 3 30 7 92.191 90.508 1.683 0.088 1.438
N1 C7 #7 O23 10 3 7 0 132.976 127.152 5.824 0.647 0.907
C6 C7 #7 O23 30 3 7 1 134.602 129.010 5.592 0.640 0.972
C6 C8 #8 C17 30 2 1 0 122.542 124.605 -2.063 0.078 0.826
C6 C8 #8 C18 30 2 1 0 124.636 124.605 0.031 0.000 0.826
C17 C8 #8 C18 1 2 1 0 112.821 118.043 -5.222 0.466 0.752
C3 S9 #9 C10 2 17 2 0 99.706 97.901 1.805 0.093 1.313
C3 S9 #9 O16 2 17 7 0 104.651 105.412 -0.761 0.019 1.478
C10 S9 #9 O16 2 17 7 0 105.863 105.412 0.451 0.007 1.478
S9 C10 #10 C11 17 2 2 0 119.629 117.167 2.462 0.128 0.977
S9 C10 #10 H4 17 2 5 0 119.203 124.000 -4.797 0.257 0.492
C11 C10 #10 H4 2 2 5 0 121.165 121.004 0.161 0.000 0.535
C10 C11 #11 N12 2 2 10 0 122.493 120.828 1.665 0.060 1.003
C10 C11 #11 H5 2 2 5 0 121.686 121.004 0.682 0.005 0.535
N12 C11 #11 H5 10 2 5 0 115.822 114.859 0.963 0.013 0.667
C11 N12 #12 C13 2 10 3 0 122.915 120.703 2.212 0.106 1.000
C11 N12 #12 H6 2 10 28 0 118.622 118.553 0.069 0.000 0.638
C13 N12 #12 H6 3 10 28 0 118.463 120.277 -1.814 0.042 0.575
N12 C13 #13 O14 10 3 7 0 124.573 127.152 -2.579 0.135 0.907
N12 C13 #13 C15 10 3 1 0 113.602 112.735 0.867 0.016 0.984
O14 C13 #13 C15 7 3 1 0 121.797 124.410 -2.613 0.143 0.938
C13 C15 #15 H7 3 1 5 0 111.504 108.385 3.119 0.136 0.650
C13 C15 #15 H8 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C13 C15 #15 H9 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H7 C15 #15 H8 5 1 5 0 109.260 108.836 0.424 0.002 0.516
H7 C15 #15 H9 5 1 5 0 108.065 108.836 -0.771 0.007 0.516
H8 C15 #15 H9 5 1 5 0 109.696 108.836 0.860 0.008 0.516
C8 C17 #17 H10 2 1 5 0 110.150 110.292 -0.142 0.000 0.632
C8 C17 #17 H11 2 1 5 0 112.813 110.292 2.521 0.087 0.632
C8 C17 #17 H12 2 1 5 0 110.171 110.292 -0.121 0.000 0.632
H10 C17 #17 H11 5 1 5 0 107.484 108.836 -1.352 0.021 0.516
H10 C17 #17 H12 5 1 5 0 108.449 108.836 -0.387 0.002 0.516
H11 C17 #17 H12 5 1 5 0 107.629 108.836 -1.207 0.017 0.516
C8 C18 #18 O19 2 1 6 0 110.979 108.699 2.280 0.120 1.074
C8 C18 #18 H13 2 1 5 0 108.972 110.292 -1.320 0.024 0.632
C8 C18 #18 H14 2 1 5 0 108.932 110.292 -1.360 0.026 0.632
O19 C18 #18 H13 6 1 5 0 109.269 108.577 0.692 0.008 0.781
O19 C18 #18 H14 6 1 5 0 109.028 108.577 0.451 0.003 0.781
H13 C18 #18 H14 5 1 5 0 109.646 108.836 0.810 0.007 0.516
C18 O19 #19 C20 1 6 3 0 113.599 108.055 5.544 0.598 0.923
O19 C20 #20 O21 6 3 7 0 125.362 124.425 0.937 0.022 1.155
O19 C20 #20 C22 6 3 1 0 109.971 109.716 0.255 0.001 1.043
O21 C20 #20 C22 7 3 1 0 124.666 124.410 0.256 0.001 0.938
C20 C22 #22 H15 3 1 5 0 109.812 108.385 1.427 0.029 0.650
C20 C22 #22 H16 3 1 5 0 109.364 108.385 0.979 0.014 0.650
C20 C22 #22 H17 3 1 5 0 109.787 108.385 1.402 0.028 0.650
H15 C22 #22 H16 5 1 5 0 108.585 108.836 -0.251 0.001 0.516
H15 C22 #22 H17 5 1 5 0 110.603 108.836 1.767 0.035 0.516
H16 C22 #22 H17 5 1 5 0 108.658 108.836 -0.178 0.000 0.516
C2 C24 #24 O25 2 3 7 1 124.376 122.623 1.753 0.062 0.936
C2 C24 #24 O26 2 3 6 1 110.068 106.510 3.558 0.252 0.932
O25 C24 #24 O26 7 3 6 0 125.533 124.425 1.108 0.031 1.155
C24 O26 #26 C27 3 6 1 0 115.634 108.055 7.579 1.101 0.923
O26 C27 #27 C28 6 1 37 0 110.862 107.978 2.884 0.157 0.878
O26 C27 #27 H18 6 1 5 0 107.472 108.577 -1.105 0.021 0.781
O26 C27 #27 H19 6 1 5 0 110.935 108.577 2.358 0.094 0.781
C28 C27 #27 H18 37 1 5 0 108.762 109.491 -0.729 0.007 0.627
C28 C27 #27 H19 37 1 5 0 112.243 109.491 2.752 0.102 0.627
H18 C27 #27 H19 5 1 5 0 106.326 108.836 -2.510 0.073 0.516
C27 C28 #28 C29 1 37 37 0 120.522 120.419 0.103 0.000 0.803
C27 C28 #28 C33 1 37 37 0 120.281 120.419 -0.138 0.000 0.803
C29 C28 #28 C33 37 37 37 0 119.197 119.977 -0.780 0.009 0.669
C28 C29 #29 C30 37 37 37 0 120.546 119.977 0.569 0.005 0.669
C28 C29 #29 H22 37 37 5 0 120.340 120.571 -0.231 0.001 0.563
C30 C29 #29 H22 37 37 5 0 119.110 120.571 -1.461 0.027 0.563
C29 C30 #30 C31 37 37 37 0 119.565 119.977 -0.412 0.002 0.669
C29 C30 #30 H23 37 37 5 0 119.124 120.571 -1.447 0.026 0.563
C31 C30 #30 H23 37 37 5 0 121.310 120.571 0.739 0.007 0.563
C30 C31 #31 C32 37 37 37 0 120.544 119.977 0.567 0.005 0.669
C30 C31 #31 N34 37 37 45 0 119.710 112.337 7.373 1.259 1.114
C32 C31 #31 N34 37 37 45 0 119.745 112.337 7.408 1.271 1.114
C31 C32 #32 C33 37 37 37 0 119.437 119.977 -0.540 0.004 0.669
C31 C32 #32 H20 37 37 5 0 121.544 120.571 0.973 0.012 0.563
C33 C32 #32 H20 37 37 5 0 119.018 120.571 -1.553 0.030 0.563
C28 C33 #33 C32 37 37 37 0 120.710 119.977 0.733 0.008 0.669
C28 C33 #33 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563
C32 C33 #33 H21 37 37 5 0 119.161 120.571 -1.410 0.025 0.563
C31 N34 #34 O35 37 45 32 0 117.717 117.857 -0.140 0.001 1.298
C31 N34 #34 O36 37 45 32 0 117.839 117.857 -0.018 0.000 1.298
O35 N34 #34 O36 32 45 32 0 124.443 128.036 -3.593 0.426 1.467
TOTAL ANGLE STRAIN ENERGY = 20.6837
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 2 10 20 0 108.198 -3.346 0.025 -0.064 0.300
C5 N1 #1 C2 20 10 2 0 108.198 -3.346 0.027 -0.067 0.300
C2 N1 #1 C7 2 10 3 0 119.716 -0.987 0.025 -0.019 0.300
C7 N1 #1 C2 3 10 2 0 119.716 -0.987 0.001 -0.001 0.300
C5 N1 #1 C7 20 10 3 4 93.193 -0.156 0.027 -0.003 0.300
C7 N1 #1 C5 3 10 20 4 93.193 -0.156 0.001 0.000 0.300
N1 C2 #2 C3 10 2 2 0 111.893 -8.935 0.025 -0.171 0.300
C3 C2 #2 N1 2 2 10 0 111.893 -8.935 0.009 -0.061 0.300
N1 C2 #2 C24 10 2 3 1 121.131 5.433 0.025 0.104 0.300
C24 C2 #2 N1 3 2 10 1 121.131 5.433 0.023 0.096 0.300
C3 C2 #2 C24 2 2 3 2 126.970 15.673 0.009 0.055 0.155
C24 C2 #2 C3 3 2 2 2 126.970 15.673 0.023 0.103 0.112
C2 C3 #3 C4 2 2 1 0 111.148 -10.993 0.009 -0.051 0.207
C4 C3 #3 C2 1 2 2 0 111.148 -10.993 0.018 -0.101 0.203
C2 C3 #3 S9 2 2 17 0 125.527 8.360 0.009 0.057 0.300
S9 C3 #3 C2 17 2 2 0 125.527 8.360 -0.007 -0.071 0.500
C4 C3 #3 S9 1 2 17 0 123.268 1.400 0.018 0.019 0.300
S9 C3 #3 C4 17 2 1 0 123.268 1.400 -0.007 -0.012 0.500
C3 C4 #4 C5 2 1 20 0 102.236 -5.212 0.018 -0.071 0.300
C5 C4 #4 C3 20 1 2 0 102.236 -5.212 0.025 -0.097 0.300
C3 C4 #4 H1 2 1 5 0 111.346 1.054 0.018 0.011 0.234
H1 C4 #4 C3 5 1 2 0 111.346 1.054 0.002 0.001 0.088
C3 C4 #4 H2 2 1 5 0 111.007 0.715 0.018 0.008 0.234
H2 C4 #4 C3 5 1 2 0 111.007 0.715 0.002 0.000 0.088
C5 C4 #4 H1 20 1 5 0 112.392 1.392 0.025 0.028 0.327
H1 C4 #4 C5 5 1 20 0 112.392 1.392 0.002 0.001 0.069
C5 C4 #4 H2 20 1 5 0 110.630 -0.370 0.025 -0.008 0.327
H2 C4 #4 C5 5 1 20 0 110.630 -0.370 0.002 0.000 0.069
H1 C4 #4 H2 5 1 5 0 109.117 0.281 0.002 0.000 0.115
H2 C4 #4 H1 5 1 5 0 109.117 0.281 0.002 0.000 0.115
N1 C5 #5 C4 10 20 1 0 105.897 -4.160 0.027 -0.083 0.300
C4 C5 #5 N1 1 20 10 0 105.897 -4.160 0.025 -0.078 0.300
N1 C5 #5 C6 10 20 30 4 85.994 -0.663 0.027 -0.013 0.300
C6 C5 #5 N1 30 20 10 4 85.994 -0.663 0.007 -0.004 0.300
N1 C5 #5 H3 10 20 5 0 111.020 -0.990 0.027 -0.020 0.300
H3 C5 #5 N1 5 20 10 0 111.020 -0.990 0.005 -0.001 0.100
C4 C5 #5 C6 1 20 30 0 120.309 5.089 0.025 0.095 0.300
C6 C5 #5 C4 30 20 1 0 120.309 5.089 0.007 0.028 0.300
C4 C5 #5 H3 1 20 5 0 113.281 -0.776 0.025 -0.014 0.290
H3 C5 #5 C4 5 20 1 0 113.281 -0.776 0.005 -0.001 0.098
C6 C5 #5 H3 30 20 5 0 115.906 -0.132 0.007 0.000 0.123
H3 C5 #5 C6 5 20 30 0 115.906 -0.132 0.005 0.000 0.108
C5 C6 #6 C7 20 30 3 9 88.225 -1.732 0.007 -0.010 0.300
C7 C6 #6 C5 3 30 20 9 88.225 -1.732 -0.006 0.008 0.300
C5 C6 #6 C8 20 30 2 0 136.747 4.560 0.007 0.025 0.300
C8 C6 #6 C5 2 30 20 0 136.747 4.560 0.015 0.052 0.300
C7 C6 #6 C8 3 30 2 2 135.022 6.266 -0.006 -0.028 0.300
C8 C6 #6 C7 2 30 3 2 135.022 6.266 0.015 0.072 0.300
N1 C7 #7 C6 10 3 30 10 92.191 1.683 0.001 0.002 0.300
C6 C7 #7 N1 30 3 10 10 92.191 1.683 -0.006 -0.008 0.300
N1 C7 #7 O23 10 3 7 0 132.976 5.824 0.001 0.007 0.353
O23 C7 #7 N1 7 3 10 0 132.976 5.824 -0.010 -0.110 0.771
C6 C7 #7 O23 30 3 7 2 134.602 5.592 -0.006 -0.025 0.300
O23 C7 #7 C6 7 3 30 2 134.602 5.592 -0.010 -0.041 0.300
C6 C8 #8 C17 30 2 1 0 122.542 -2.063 0.015 -0.024 0.300
C17 C8 #8 C6 1 2 30 0 122.542 -2.063 0.027 -0.043 0.300
C6 C8 #8 C18 30 2 1 0 124.636 0.031 0.015 0.000 0.300
C18 C8 #8 C6 1 2 30 0 124.636 0.031 0.035 0.001 0.300
C17 C8 #8 C18 1 2 1 0 112.821 -5.222 0.027 -0.090 0.250
C18 C8 #8 C17 1 2 1 0 112.821 -5.222 0.035 -0.116 0.250
C3 S9 #9 C10 2 17 2 0 99.706 1.805 -0.007 -0.009 0.300
C10 S9 #9 C3 2 17 2 0 99.706 1.805 0.020 0.027 0.300
C3 S9 #9 O16 2 17 7 0 104.651 -0.761 -0.007 0.004 0.300
O16 S9 #9 C3 7 17 2 0 104.651 -0.761 0.000 0.000 0.300
C10 S9 #9 O16 2 17 7 0 105.863 0.451 0.020 0.007 0.300
O16 S9 #9 C10 7 17 2 0 105.863 0.451 0.000 0.000 0.300
S9 C10 #10 C11 17 2 2 0 119.629 2.462 0.020 0.062 0.500
C11 C10 #10 S9 2 2 17 0 119.629 2.462 0.006 0.012 0.300
S9 C10 #10 H4 17 2 5 0 119.203 -4.797 0.020 -0.085 0.350
H4 C10 #10 S9 5 2 17 0 119.203 -4.797 0.001 -0.001 0.050
C11 C10 #10 H4 2 2 5 0 121.165 0.161 0.006 0.001 0.207
H4 C10 #10 C11 5 2 2 0 121.165 0.161 0.001 0.000 0.157
C10 C11 #11 N12 2 2 10 0 122.493 1.665 0.006 0.008 0.300
N12 C11 #11 C10 10 2 2 0 122.493 1.665 0.012 0.016 0.300
C10 C11 #11 H5 2 2 5 0 121.686 0.682 0.006 0.002 0.207
H5 C11 #11 C10 5 2 2 0 121.686 0.682 0.007 0.002 0.157
N12 C11 #11 H5 10 2 5 0 115.822 0.963 0.012 0.009 0.300
H5 C11 #11 N12 5 2 10 0 115.822 0.963 0.007 0.002 0.100
C11 N12 #12 C13 2 10 3 0 122.915 2.212 0.012 0.021 0.300
C13 N12 #12 C11 3 10 2 0 122.915 2.212 0.015 0.025 0.300
C11 N12 #12 H6 2 10 28 0 118.622 0.069 0.012 0.001 0.300
H6 N12 #12 C11 28 10 2 0 118.622 0.069 -0.002 0.000 0.100
C13 N12 #12 H6 3 10 28 0 118.463 -1.814 0.015 -0.009 0.137
H6 N12 #12 C13 28 10 3 0 118.463 -1.814 -0.002 0.001 0.066
N12 C13 #13 O14 10 3 7 0 124.573 -2.579 0.015 -0.034 0.353
O14 C13 #13 N12 7 3 10 0 124.573 -2.579 0.006 -0.029 0.771
N12 C13 #13 C15 10 3 1 0 113.602 0.867 0.015 0.024 0.732
C15 C13 #13 N12 1 3 10 0 113.602 0.867 0.014 0.007 0.223
O14 C13 #13 C15 7 3 1 0 121.797 -2.613 0.006 -0.032 0.856
C15 C13 #13 O14 1 3 7 0 121.797 -2.613 0.014 -0.014 0.154
C13 C15 #15 H7 3 1 5 0 111.504 3.119 0.014 0.017 0.157
H7 C15 #15 C13 5 1 3 0 111.504 3.119 0.001 0.000 0.115
C13 C15 #15 H8 3 1 5 0 109.154 0.769 0.014 0.004 0.157
H8 C15 #15 C13 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C13 C15 #15 H9 3 1 5 0 109.140 0.755 0.014 0.004 0.157
H9 C15 #15 C13 5 1 3 0 109.140 0.755 0.001 0.000 0.115
H7 C15 #15 H8 5 1 5 0 109.260 0.424 0.001 0.000 0.115
H8 C15 #15 H7 5 1 5 0 109.260 0.424 0.000 0.000 0.115
H7 C15 #15 H9 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H9 C15 #15 H7 5 1 5 0 108.065 -0.771 0.001 0.000 0.115
H8 C15 #15 H9 5 1 5 0 109.696 0.860 0.000 0.000 0.115
H9 C15 #15 H8 5 1 5 0 109.696 0.860 0.001 0.000 0.115
C8 C17 #17 H10 2 1 5 0 110.150 -0.142 0.027 -0.002 0.234
H10 C17 #17 C8 5 1 2 0 110.150 -0.142 0.002 0.000 0.088
C8 C17 #17 H11 2 1 5 0 112.813 2.521 0.027 0.041 0.234
H11 C17 #17 C8 5 1 2 0 112.813 2.521 0.000 0.000 0.088
C8 C17 #17 H12 2 1 5 0 110.171 -0.121 0.027 -0.002 0.234
H12 C17 #17 C8 5 1 2 0 110.171 -0.121 0.002 0.000 0.088
H10 C17 #17 H11 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115
H11 C17 #17 H10 5 1 5 0 107.484 -1.352 0.000 0.000 0.115
H10 C17 #17 H12 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H12 C17 #17 H10 5 1 5 0 108.449 -0.387 0.002 0.000 0.115
H11 C17 #17 H12 5 1 5 0 107.629 -1.207 0.000 0.000 0.115
H12 C17 #17 H11 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115
C8 C18 #18 O19 2 1 6 0 110.979 2.280 0.035 0.037 0.183
O19 C18 #18 C8 6 1 2 0 110.979 2.280 0.013 0.030 0.387
C8 C18 #18 H13 2 1 5 0 108.972 -1.320 0.035 -0.028 0.234
H13 C18 #18 C8 5 1 2 0 108.972 -1.320 0.004 -0.001 0.088
C8 C18 #18 H14 2 1 5 0 108.932 -1.360 0.035 -0.028 0.234
H14 C18 #18 C8 5 1 2 0 108.932 -1.360 0.004 -0.001 0.088
O19 C18 #18 H13 6 1 5 0 109.269 0.692 0.013 0.010 0.436
H13 C18 #18 O19 5 1 6 0 109.269 0.692 0.004 0.000 0.013
O19 C18 #18 H14 6 1 5 0 109.028 0.451 0.013 0.007 0.436
H14 C18 #18 O19 5 1 6 0 109.028 0.451 0.004 0.000 0.013
H13 C18 #18 H14 5 1 5 0 109.646 0.810 0.004 0.001 0.115
H14 C18 #18 H13 5 1 5 0 109.646 0.810 0.004 0.001 0.115
C18 O19 #19 C20 1 6 3 0 113.599 5.544 0.013 -0.028 -0.153
C20 O19 #19 C18 3 6 1 0 113.599 5.544 0.006 0.022 0.252
O19 C20 #20 O21 6 3 7 0 125.362 0.937 0.006 0.007 0.494
O21 C20 #20 O19 7 3 6 0 125.362 0.937 0.000 0.000 0.578
O19 C20 #20 C22 6 3 1 0 109.971 0.255 0.006 0.003 0.732
C22 C20 #20 O19 1 3 6 0 109.971 0.255 0.006 0.001 0.338
O21 C20 #20 C22 7 3 1 0 124.666 0.256 0.000 0.000 0.856
C22 C20 #20 O21 1 3 7 0 124.666 0.256 0.006 0.001 0.154
C20 C22 #22 H15 3 1 5 0 109.812 1.427 0.006 0.003 0.157
H15 C22 #22 C20 5 1 3 0 109.812 1.427 0.000 0.000 0.115
C20 C22 #22 H16 3 1 5 0 109.364 0.979 0.006 0.002 0.157
H16 C22 #22 C20 5 1 3 0 109.364 0.979 0.001 0.000 0.115
C20 C22 #22 H17 3 1 5 0 109.787 1.402 0.006 0.003 0.157
H17 C22 #22 C20 5 1 3 0 109.787 1.402 0.000 0.000 0.115
H15 C22 #22 H16 5 1 5 0 108.585 -0.251 0.000 0.000 0.115
H16 C22 #22 H15 5 1 5 0 108.585 -0.251 0.001 0.000 0.115
H15 C22 #22 H17 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H17 C22 #22 H15 5 1 5 0 110.603 1.767 0.000 0.000 0.115
H16 C22 #22 H17 5 1 5 0 108.658 -0.178 0.001 0.000 0.115
H17 C22 #22 H16 5 1 5 0 108.658 -0.178 0.000 0.000 0.115
C2 C24 #24 O25 2 3 7 1 124.376 1.753 0.023 0.022 0.214
O25 C24 #24 C2 7 3 2 1 124.376 1.753 0.000 0.001 0.794
C2 C24 #24 O26 2 3 6 1 110.068 3.558 0.023 0.090 0.429
O26 C24 #24 C2 6 3 2 1 110.068 3.558 0.000 0.002 0.473
O25 C24 #24 O26 7 3 6 0 125.533 1.108 0.000 0.000 0.578
O26 C24 #24 O25 6 3 7 0 125.533 1.108 0.000 0.001 0.494
C24 O26 #26 C27 3 6 1 0 115.634 7.579 0.000 0.002 0.252
C27 O26 #26 C24 1 6 3 0 115.634 7.579 0.014 -0.041 -0.153
O26 C27 #27 C28 6 1 37 0 110.862 2.884 0.014 0.032 0.310
C28 C27 #27 O26 37 1 6 0 110.862 2.884 0.024 0.028 0.160
O26 C27 #27 H18 6 1 5 0 107.472 -1.105 0.014 -0.017 0.436
H18 C27 #27 O26 5 1 6 0 107.472 -1.105 0.003 0.000 0.013
O26 C27 #27 H19 6 1 5 0 110.935 2.358 0.014 0.037 0.436
H19 C27 #27 O26 5 1 6 0 110.935 2.358 0.004 0.000 0.013
C28 C27 #27 H18 37 1 5 0 108.762 -0.729 0.024 -0.013 0.287
H18 C27 #27 C28 5 1 37 0 108.762 -0.729 0.003 0.000 0.074
C28 C27 #27 H19 37 1 5 0 112.243 2.752 0.024 0.047 0.287
H19 C27 #27 C28 5 1 37 0 112.243 2.752 0.004 0.002 0.074
H18 C27 #27 H19 5 1 5 0 106.326 -2.510 0.003 -0.002 0.115
H19 C27 #27 H18 5 1 5 0 106.326 -2.510 0.004 -0.003 0.115
C27 C28 #28 C29 1 37 37 0 120.522 0.103 0.024 0.003 0.485
C29 C28 #28 C27 37 37 1 0 120.522 0.103 0.029 0.002 0.311
C27 C28 #28 C33 1 37 37 0 120.281 -0.138 0.024 -0.004 0.485
C33 C28 #28 C27 37 37 1 0 120.281 -0.138 0.030 -0.003 0.311
C29 C28 #28 C33 37 37 37 0 119.197 -0.780 0.029 0.023 -0.411
C33 C28 #28 C29 37 37 37 0 119.197 -0.780 0.030 0.024 -0.411
C28 C29 #29 C30 37 37 37 0 120.546 0.569 0.029 -0.017 -0.411
C30 C29 #29 C28 37 37 37 0 120.546 0.569 0.023 -0.014 -0.411
C28 C29 #29 H22 37 37 5 0 120.340 -0.231 0.029 -0.004 0.250
H22 C29 #29 C28 5 37 37 0 120.340 -0.231 0.005 -0.001 0.279
C30 C29 #29 H22 37 37 5 0 119.110 -1.461 0.023 -0.021 0.250
H22 C29 #29 C30 5 37 37 0 119.110 -1.461 0.005 -0.005 0.279
C29 C30 #30 C31 37 37 37 0 119.565 -0.412 0.023 0.010 -0.411
C31 C30 #30 C29 37 37 37 0 119.565 -0.412 0.027 0.011 -0.411
C29 C30 #30 H23 37 37 5 0 119.124 -1.447 0.023 -0.021 0.250
H23 C30 #30 C29 5 37 37 0 119.124 -1.447 0.004 -0.004 0.279
C31 C30 #30 H23 37 37 5 0 121.310 0.739 0.027 0.012 0.250
H23 C30 #30 C31 5 37 37 0 121.310 0.739 0.004 0.002 0.279
C30 C31 #31 C32 37 37 37 0 120.544 0.567 0.027 -0.016 -0.411
C32 C31 #31 C30 37 37 37 0 120.544 0.567 0.025 -0.015 -0.411
C30 C31 #31 N34 37 37 45 0 119.710 7.373 0.027 0.148 0.300
N34 C31 #31 C30 45 37 37 0 119.710 7.373 0.037 0.204 0.300
C32 C31 #31 N34 37 37 45 0 119.745 7.408 0.025 0.142 0.300
N34 C31 #31 C32 45 37 37 0 119.745 7.408 0.037 0.205 0.300
C31 C32 #32 C33 37 37 37 0 119.437 -0.540 0.025 0.014 -0.411
C33 C32 #32 C31 37 37 37 0 119.437 -0.540 0.023 0.013 -0.411
C31 C32 #32 H20 37 37 5 0 121.544 0.973 0.025 0.016 0.250
H20 C32 #32 C31 5 37 37 0 121.544 0.973 0.004 0.003 0.279
C33 C32 #32 H20 37 37 5 0 119.018 -1.553 0.023 -0.022 0.250
H20 C32 #32 C33 5 37 37 0 119.018 -1.553 0.004 -0.004 0.279
C28 C33 #33 C32 37 37 37 0 120.710 0.733 0.030 -0.022 -0.411
C32 C33 #33 C28 37 37 37 0 120.710 0.733 0.023 -0.017 -0.411
C28 C33 #33 H21 37 37 5 0 120.119 -0.452 0.030 -0.008 0.250
H21 C33 #33 C28 5 37 37 0 120.119 -0.452 0.006 -0.002 0.279
C32 C33 #33 H21 37 37 5 0 119.161 -1.410 0.023 -0.020 0.250
H21 C33 #33 C32 5 37 37 0 119.161 -1.410 0.006 -0.006 0.279
C31 N34 #34 O35 37 45 32 0 117.717 -0.140 0.037 -0.004 0.300
O35 N34 #34 C31 32 45 37 0 117.717 -0.140 0.007 -0.001 0.300
C31 N34 #34 O36 37 45 32 0 117.839 -0.018 0.037 0.000 0.300
O36 N34 #34 C31 32 45 37 0 117.839 -0.018 0.006 0.000 0.300
O35 N34 #34 O36 32 45 32 0 124.443 -3.593 0.007 -0.018 0.300
O36 N34 #34 O35 32 45 32 0 124.443 -3.593 0.006 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1364
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C7 #7 2 10 20 3 57.114 -1.430 -0.020
C2 N1 C7 C5 #5 2 10 3 20 -66.714 -1.951 -0.020
C5 N1 C7 C2 #2 20 10 3 2 53.034 -1.233 -0.020
N1 C2 C3 C24 #24 10 2 2 3 -0.702 0.000 0.020
N1 C2 C24 C3 #3 10 2 3 2 0.760 0.000 0.020
C3 C2 C24 N1 #1 2 2 3 10 -0.815 0.000 0.020
C2 C3 C4 S9 #9 2 2 1 17 -2.174 0.002 0.020
C2 C3 S9 C4 #4 2 2 17 1 2.492 0.003 0.020
C4 C3 S9 C2 #2 1 2 17 2 -2.425 0.003 0.020
C5 C6 C7 C8 #8 20 30 3 2 -0.574 0.000 0.010
C5 C6 C8 C7 #7 20 30 2 3 0.837 0.000 0.010
C7 C6 C8 C5 #5 3 30 2 20 -0.812 0.000 0.010
N1 C7 C6 O23 #23 10 3 30 7 3.716 0.035 0.116
N1 C7 O23 C6 #6 10 3 7 30 -5.078 0.066 0.116
C6 C7 O23 N1 #1 30 3 7 10 5.219 0.069 0.116
C6 C8 C17 C18 #18 30 2 1 1 0.000 0.000 0.030
C6 C8 C18 C17 #17 30 2 1 1 0.000 0.000 0.030
C17 C8 C18 C6 #6 1 2 1 30 0.000 0.000 0.030
C3 S9 C10 O16 #16 2 17 2 7 -65.900 0.000 0.000
C3 S9 O16 C10 #10 2 17 7 2 68.436 0.000 0.000
C10 S9 O16 C3 #3 2 17 7 2 -69.291 0.000 0.000
S9 C10 C11 H4 #40 17 2 2 5 0.570 0.000 0.020
S9 C10 H4 C11 #11 17 2 5 2 -0.568 0.000 0.020
C11 C10 H4 S9 #9 2 2 5 17 0.579 0.000 0.020
C10 C11 N12 H5 #41 2 2 10 5 -0.128 0.000 0.020
C10 C11 H5 N12 #12 2 2 5 10 0.127 0.000 0.020
N12 C11 H5 C10 #10 10 2 5 2 -0.120 0.000 0.020
C11 N12 C13 H6 #42 2 10 3 28 0.295 0.000 -0.020
C11 N12 H6 C13 #13 2 10 28 3 -0.282 0.000 -0.020
C13 N12 H6 C11 #11 3 10 28 2 0.281 0.000 -0.020
N12 C13 O14 C15 #15 10 3 7 1 1.736 0.009 0.129
N12 C13 C15 O14 #14 10 3 1 7 -1.560 0.007 0.129
O14 C13 C15 N12 #12 7 3 1 10 1.682 0.008 0.129
O19 C20 O21 C22 #22 6 3 7 1 -0.068 0.000 0.141
O19 C20 C22 O21 #21 6 3 1 7 0.059 0.000 0.141
O21 C20 C22 O19 #19 7 3 1 6 -0.067 0.000 0.141
C2 C24 O25 O26 #26 2 3 7 6 1.577 0.007 0.127
C2 C24 O26 O25 #25 2 3 6 7 -1.386 0.005 0.127
O25 C24 O26 C2 #2 7 3 6 2 1.600 0.007 0.127
C27 C28 C29 C33 #33 1 37 37 37 -0.063 0.000 0.040
C27 C28 C33 C29 #29 1 37 37 37 0.063 0.000 0.040
C29 C28 C33 C27 #27 37 37 37 1 -0.062 0.000 0.040
C28 C29 C30 H22 #58 37 37 37 5 0.672 0.000 0.015
C28 C29 H22 C30 #30 37 37 5 37 -0.671 0.000 0.015
C30 C29 H22 C28 #28 37 37 5 37 0.663 0.000 0.015
C29 C30 C31 H23 #59 37 37 37 5 0.287 0.000 0.015
C29 C30 H23 C31 #31 37 37 5 37 -0.286 0.000 0.015
C31 C30 H23 C29 #29 37 37 5 37 0.292 0.000 0.015
C30 C31 C32 N34 #34 37 37 37 45 0.096 0.000 0.035
C30 C31 N34 C32 #32 37 37 45 37 -0.095 0.000 0.035
C32 C31 N34 C30 #30 37 37 45 37 0.095 0.000 0.035
C31 C32 C33 H20 #56 37 37 37 5 0.430 0.000 0.015
C31 C32 H20 C33 #33 37 37 5 37 -0.439 0.000 0.015
C33 C32 H20 C31 #31 37 37 5 37 0.428 0.000 0.015
C28 C33 C32 H21 #57 37 37 37 5 -1.001 0.000 0.015
C28 C33 H21 C32 #32 37 37 5 37 0.995 0.000 0.015
C32 C33 H21 C28 #28 37 37 5 37 -0.985 0.000 0.015
C31 N34 O35 O36 #36 37 45 32 32 0.220 0.000 0.150
C31 N34 O36 O35 #35 37 45 32 32 -0.220 0.000 0.150
O35 N34 O36 C31 #31 32 45 32 37 0.236 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 1 5 1.849 0.012 0.000 12.000 0.000
N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.177 0.002 0.000 12.000 0.000
N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.175 0.003 0.000 2.500 0.000
N1 C2 #2 C24 #24 O26 10 2 3 6 1 3.504 0.009 0.000 2.500 0.000
N1 C5 #5 C4 #4 C3 10 20 1 2 5 7.694 0.336 0.000 0.000 0.350
N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.790 0.334 0.000 0.000 0.350
N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.962 0.342 0.000 0.000 0.350
N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.484 0.000 0.000 0.000 0.000
N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.354 0.000 0.000 0.000 0.000
N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.844 0.013 0.000 1.800 0.000
N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.969 0.009 0.000 1.800 0.000
C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.145 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.548 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.202 0.000 0.000 0.000 0.000
C2 N1 #1 C7 #7 C6 2 10 3 30 2 118.031 4.675 0.000 6.000 0.000
C2 N1 #1 C7 #7 O23 2 10 3 7 0 -56.887 4.209 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.064 -0.634 0.000 0.000 -0.650
C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.152 -0.716 0.501 -0.410 -0.535
C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.064 -0.700 0.501 -0.410 -0.535
C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.126 1.317 0.000 1.423 0.000
C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.524 0.005 0.000 1.423 0.000
C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.732 0.018 0.000 5.500 0.000
C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.482 0.022 0.000 6.000 0.000
C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.299 5.770 0.000 6.000 0.000
C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.873 0.362 0.362 1.978 0.000
C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.448 0.003 -0.143 1.466 0.000
C3 C4 #4 C5 #5 C6 2 1 20 30 0 102.419 0.281 0.000 0.000 0.350
C3 C4 #4 C5 #5 H3 2 1 20 5 0 -114.215 0.342 0.000 0.000 0.350
C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.975 1.287 0.000 1.423 0.000
C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.371 1.296 0.000 1.423 0.000
C4 C3 #3 C2 #2 C24 1 2 2 3 0 -177.273 0.027 0.000 12.000 0.000
C4 C3 #3 S9 #9 C10 1 2 17 2 0 -108.855 1.274 0.000 1.423 0.000
C4 C3 #3 S9 #9 O16 1 2 17 7 0 0.495 0.000 0.000 1.423 0.000
C4 C5 #5 N1 #1 C7 1 20 10 3 0 115.603 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C7 1 20 30 3 2 -101.605 0.000 0.000 0.000 0.000
C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.557 0.000 0.000 0.000 0.000
C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.337 0.013 0.000 6.000 0.000
C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.953 0.045 0.000 6.000 0.000
C5 N1 #1 C7 #7 O23 20 10 3 7 0 -169.965 0.182 0.000 6.000 0.000
C5 C4 #4 C3 #3 S9 20 1 2 17 0 176.537 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 O23 20 30 3 7 1 169.934 0.055 0.000 1.800 0.000
C5 C6 #6 C8 #8 C17 20 30 2 1 0 -179.859 0.000 0.000 12.000 0.000
C5 C6 #6 C8 #8 C18 20 30 2 1 0 0.183 0.000 0.000 12.000 0.000
C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.800 0.000 0.000 0.000 0.000
C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.066 0.285 0.000 0.000 0.350
C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.314 0.268 0.000 0.000 0.350
C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.241 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.139 -0.649 0.000 0.000 -0.650
C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.162 -0.650 0.000 0.000 -0.650
C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.619 -0.647 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.749 -0.648 0.000 0.000 -0.650
C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.663 -0.647 0.000 0.000 -0.650
C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.881 5.736 0.000 6.000 0.000
C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.050 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.937 0.000 0.000 0.000 0.000
C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.044 0.004 0.000 12.000 0.000
C7 C6 #6 C8 #8 C18 3 30 2 1 0 178.998 0.004 0.000 12.000 0.000
C8 C6 #6 C5 #5 H3 2 30 20 5 0 -64.901 0.000 0.000 0.000 0.000
C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.254 0.047 0.000 1.800 0.000
C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.451 0.000 0.000 0.000 0.200
S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.056 0.000 0.000 12.000 0.000
S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.248 0.000 0.000 0.000 0.000
S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.537 0.000 0.000 0.000 0.000
S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.250 0.002 0.000 12.000 0.000
S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.599 0.001 0.000 12.000 0.000
C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.023 0.000 6.000 0.000
C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.252 0.019 0.000 6.000 0.000
C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.408 0.501 0.000 1.423 0.000
C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.739 0.026 0.000 6.000 0.000
C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.155 0.006 0.000 6.000 0.000
N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.083 0.000 0.000 12.000 0.000
N12 C13 #13 C15 #15 H7 10 3 1 5 0 -22.811 -0.232 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H8 10 3 1 5 0 97.997 0.563 -0.412 0.693 0.087
N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.122 0.279 -0.412 0.693 0.087
C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.446 0.022 0.000 6.000 0.000
O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.926 0.022 1.435 4.975 -0.454
O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.024 -0.075 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.168 -0.902 0.659 -1.407 0.308
O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.713 0.088 0.659 -1.407 0.308
C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.180 1.052 -0.294 5.805 1.342
O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.245 0.486 0.000 1.423 0.000
C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.420 0.002 -0.467 0.000 0.490
C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.213 -0.143 0.000 -0.184 0.220
C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.376 -0.129 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.722 -0.134 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.823 0.000 0.000 -0.184 0.220
C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.876 -0.140 0.000 -0.184 0.220
C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.948 -0.251 0.682 7.184 -0.935
C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.980 0.002 -1.244 5.482 0.365
O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.069 -0.469 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.127 0.000 0.000 -0.624 0.330
O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.741 -0.483 0.000 -0.624 0.330
C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.357 0.427 0.572 0.000 -0.304
C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.464 0.431 0.572 0.000 -0.304
O21 C20 #20 C22 #22 H15 7 3 1 5 0 -120.002 -0.582 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.944 0.966 0.659 -1.407 0.308
O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.188 -0.612 0.659 -1.407 0.308
C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.455 0.066 0.000 0.000 0.200
C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.807 -0.070 0.572 0.000 -0.304
C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.962 0.436 0.572 0.000 -0.304
O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.971 -0.185 0.682 7.184 -0.935
O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.738 0.149 0.000 0.000 0.150
O26 C27 #27 C28 #28 C33 6 1 37 37 0 56.190 0.001 0.000 0.000 0.150
C27 C28 #28 C29 #29 C30 1 37 37 37 0 179.930 0.000 0.000 7.000 0.000
C27 C28 #28 C29 #29 H22 1 37 37 5 0 0.708 0.001 0.000 7.000 0.000
C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.835 0.000 0.000 7.000 0.000
C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.992 0.002 0.000 7.000 0.000
C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000
C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.153 0.000 0.000 7.000 0.000
C28 C33 #33 C32 #32 H20 37 37 37 5 0 179.356 0.001 0.000 7.000 0.000
C29 C28 #28 C27 #27 H18 37 37 1 5 0 118.307 0.065 0.000 -0.420 0.391
C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.941 0.391 0.000 -0.420 0.391
C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.093 0.000 0.000 7.000 0.000
C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.936 0.002 0.000 7.000 0.000
C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.025 0.000 0.000 7.000 0.000
C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.915 0.000 0.000 7.000 0.000
C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000
C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.377 0.001 0.000 7.000 0.000
C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.124 0.001 0.000 1.800 0.000
C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.626 0.001 0.000 1.800 0.000
C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.195 0.001 0.000 7.000 0.000
C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.007 0.002 0.000 7.000 0.000
C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.639 0.000 0.000 7.000 0.000
C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.766 0.001 0.000 1.800 0.000
C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.483 0.001 0.000 1.800 0.000
C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.766 -0.325 0.000 -0.420 0.391
C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.131 0.000 0.000 -0.420 0.391
C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.220 0.001 0.000 7.000 0.000
C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.992 0.000 0.000 7.000 0.000
N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.251 0.000 0.000 7.000 0.000
N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.513 0.001 0.000 7.000 0.000
H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.301 0.335 0.000 0.000 0.344
H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.053 0.340 0.000 0.000 0.344
H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.933 0.000 0.000 12.000 0.000
H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.890 0.018 0.000 6.000 0.000
H20 C32 #32 C33 #33 H21 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000
H22 C29 #29 C30 #30 H23 5 37 37 5 0 -0.476 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 24.6512
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.788 48.184 117.615 -69.431 -41.403 3.008
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 C2 #2 3.118 1.180 2.102 -0.922 -2.328 4.193 0.068
C6 #6 C3 #3 3.391 0.332 0.870 -0.538 1.428 4.193 0.068
C7 #7 C3 #3 3.184 0.629 1.313 -0.684 -4.438 4.095 0.067
C7 #7 C4 #4 3.112 0.543 1.192 -0.648 7.631 3.961 0.068
C8 #8 N1 #1 3.388 0.168 0.605 -0.437 7.004 4.055 0.068
C8 #8 C2 #2 4.422 -0.062 0.034 -0.096 -2.248 4.193 0.068
C8 #8 C3 #3 4.544 -0.056 0.024 -0.080 1.458 4.193 0.068
C8 #8 C4 #4 3.569 0.027 0.343 -0.316 -2.334 4.075 0.067
S9 #9 N1 #1 3.969 -0.129 0.197 -0.326 -9.474 4.092 0.133
S9 #9 C5 #5 4.077 -0.131 0.146 -0.277 8.500 4.111 0.131
S9 #9 C6 #6 5.065 -0.069 0.012 -0.082 -6.045 4.225 0.135
S9 #9 C7 #7 4.822 -0.078 0.017 -0.095 18.538 4.130 0.132
C10 #10 N1 #1 4.544 -0.049 0.015 -0.064 2.677 4.055 0.068
C10 #10 C2 #2 3.373 0.367 0.924 -0.557 -0.844 4.193 0.068
C10 #10 C4 #4 3.807 -0.051 0.157 -0.208 -0.839 4.075 0.067
C11 #11 C2 #2 4.025 -0.063 0.114 -0.177 -0.412 4.193 0.068
C11 #11 C3 #3 3.273 0.601 1.277 -0.676 0.253 4.193 0.068
C11 #11 C4 #4 3.918 -0.062 0.110 -0.172 -0.474 4.075 0.067
N12 #12 C3 #3 4.494 -0.051 0.018 -0.069 3.238 4.055 0.068
N12 #12 S9 #9 4.022 -0.132 0.167 -0.299 -12.792 4.092 0.133
C13 #13 C10 #10 3.653 -0.005 0.277 -0.282 -3.597 4.095 0.067
O14 #14 C10 #10 4.167 -0.054 0.027 -0.081 4.219 3.916 0.061
O14 #14 C11 #11 2.832 1.490 2.480 -0.990 2.020 3.916 0.061
C15 #15 C11 #11 3.727 -0.035 0.203 -0.238 -0.165 4.075 0.067
O16 #16 C2 #2 3.876 -0.061 0.069 -0.130 -3.914 3.916 0.061
O16 #16 C4 #4 2.975 0.448 1.043 -0.594 -5.689 3.747 0.067
O16 #16 C11 #11 2.991 0.741 1.439 -0.698 1.679 3.916 0.061
C17 #17 N1 #1 4.357 -0.052 0.017 -0.069 -4.103 3.914 0.070
C17 #17 C5 #5 3.996 -0.067 0.056 -0.123 3.088 3.938 0.068
C17 #17 C7 #7 3.203 0.332 0.870 -0.538 7.416 3.961 0.068
C18 #18 N1 #1 4.460 -0.047 0.013 -0.059 -12.132 3.914 0.070
C18 #18 C4 #4 3.934 -0.068 0.069 -0.136 4.817 3.938 0.068
C18 #18 C5 #5 3.318 0.135 0.548 -0.413 11.224 3.938 0.068
C18 #18 C7 #7 3.968 -0.068 0.066 -0.134 18.170 3.961 0.068
O19 #19 N1 #1 4.278 -0.047 0.012 -0.059 13.000 3.742 0.071
O19 #19 C4 #4 3.194 0.117 0.517 -0.400 -6.083 3.771 0.068
O19 #19 C5 #5 2.866 0.886 1.691 -0.804 -17.778 3.771 0.068
O19 #19 C6 #6 2.805 1.816 2.935 -1.119 9.003 3.936 0.063
O19 #19 C7 #7 4.236 -0.049 0.016 -0.066 -23.352 3.799 0.067
O19 #19 C17 #17 3.778 -0.068 0.066 -0.134 -3.866 3.771 0.068
C20 #20 C4 #4 4.206 -0.060 0.031 -0.091 7.106 3.961 0.068
C20 #20 C5 #5 4.110 -0.064 0.042 -0.106 19.094 3.961 0.068
C20 #20 C6 #6 4.166 -0.066 0.054 -0.120 -12.458 4.095 0.067
C20 #20 C8 #8 3.667 -0.010 0.264 -0.275 -10.836 4.095 0.067
O21 #21 C8 #8 4.165 -0.054 0.027 -0.081 11.020 3.916 0.061
O21 #21 C18 #18 2.660 2.011 3.227 -1.216 -21.903 3.747 0.067
C22 #22 C4 #4 4.168 -0.061 0.033 -0.093 0.664 3.938 0.068
C22 #22 C5 #5 4.383 -0.050 0.017 -0.067 1.659 3.938 0.068
C22 #22 C18 #18 3.658 -0.048 0.172 -0.219 1.714 3.938 0.068
O23 #23 C2 #2 3.064 0.518 1.115 -0.597 -5.625 3.916 0.061
O23 #23 C3 #3 4.014 -0.059 0.044 -0.104 3.829 3.916 0.061
O23 #23 C4 #4 4.182 -0.049 0.016 -0.065 -6.182 3.747 0.067
O23 #23 C5 #5 3.280 0.028 0.345 -0.317 -15.475 3.747 0.067
O23 #23 C8 #8 3.273 0.149 0.540 -0.391 10.484 3.916 0.061
O23 #23 C17 #17 3.342 -0.005 0.276 -0.281 -7.712 3.747 0.067
C24 #24 C4 #4 3.800 -0.063 0.115 -0.178 6.309 3.961 0.068
C24 #24 C5 #5 3.752 -0.059 0.134 -0.193 16.778 3.961 0.068
C24 #24 C6 #6 4.341 -0.060 0.031 -0.091 -12.807 4.095 0.067
C24 #24 C7 #7 3.234 0.309 0.834 -0.525 37.508 3.984 0.068
C24 #24 S9 #9 3.275 0.915 2.107 -1.192 20.509 4.130 0.132
C24 #24 C10 #10 3.575 0.034 0.359 -0.324 -6.076 4.095 0.067
C24 #24 C11 #11 4.506 -0.052 0.019 -0.071 -2.109 4.095 0.067
C24 #24 O23 #23 3.432 -0.028 0.217 -0.245 -38.356 3.776 0.066
O25 #25 N1 #1 3.637 -0.069 0.092 -0.161 15.171 3.717 0.070
O25 #25 C3 #3 2.989 0.746 1.446 -0.700 3.839 3.916 0.061
O25 #25 C7 #7 4.353 -0.041 0.010 -0.052 -30.138 3.776 0.066
O25 #25 S9 #9 3.016 1.495 2.873 -1.379 -23.955 3.959 0.118
O25 #25 C10 #10 3.187 0.265 0.729 -0.464 5.497 3.916 0.061
O25 #25 C11 #11 4.347 -0.046 0.016 -0.061 1.765 3.916 0.061
O26 #26 N1 #1 2.676 1.981 3.223 -1.242 15.477 3.742 0.071
O26 #26 C3 #3 3.624 -0.038 0.176 -0.215 2.396 3.936 0.063
O26 #26 C5 #5 4.138 -0.054 0.020 -0.074 -12.376 3.771 0.068
O26 #26 C6 #6 4.467 -0.043 0.012 -0.055 7.587 3.936 0.063
O26 #26 C7 #7 3.136 0.219 0.685 -0.467 -31.413 3.799 0.067
O26 #26 S9 #9 4.606 -0.075 0.018 -0.093 -11.899 3.978 0.122
O26 #26 O23 #23 3.056 0.058 0.444 -0.387 26.205 3.526 0.076
C27 #27 N1 #1 4.104 -0.065 0.038 -0.102 -13.340 3.914 0.070
C27 #27 C2 #2 3.664 -0.016 0.250 -0.266 3.504 4.075 0.067
C27 #27 C7 #7 4.421 -0.050 0.016 -0.066 22.047 3.961 0.068
C27 #27 O23 #23 4.067 -0.055 0.023 -0.078 -19.472 3.747 0.067
C27 #27 O25 #25 2.703 1.673 2.771 -1.098 -21.835 3.747 0.067
C28 #28 C2 #2 4.347 -0.064 0.043 -0.107 -1.337 4.193 0.068
C28 #28 O23 #23 4.057 -0.058 0.039 -0.097 6.614 3.916 0.061
C28 #28 C24 #24 3.102 0.911 1.719 -0.808 -7.999 4.095 0.067
C28 #28 O25 #25 3.261 0.163 0.563 -0.400 8.204 3.916 0.061
C29 #29 C24 #24 3.839 -0.053 0.151 -0.204 -9.036 4.095 0.067
C29 #29 O25 #25 3.540 -0.020 0.215 -0.235 7.909 3.916 0.061
C29 #29 O26 #26 3.537 -0.014 0.237 -0.251 4.478 3.936 0.063
C30 #30 C27 #27 3.816 -0.052 0.152 -0.204 -4.092 4.075 0.067
C31 #31 C27 #27 4.311 -0.060 0.032 -0.092 4.289 4.075 0.067
C31 #31 C28 #28 2.801 3.870 5.695 -1.824 -1.667 4.193 0.068
C32 #32 O23 #23 4.191 -0.053 0.025 -0.078 6.694 3.916 0.061
C32 #32 O26 #26 4.297 -0.050 0.020 -0.070 4.927 3.936 0.063
C32 #32 C27 #27 3.816 -0.052 0.152 -0.204 -4.093 4.075 0.067
C32 #32 C29 #29 2.801 3.871 5.695 -1.825 1.965 4.193 0.068
C33 #33 C2 #2 4.705 -0.049 0.015 -0.064 -1.293 4.193 0.068
C33 #33 C7 #7 4.377 -0.058 0.028 -0.087 -7.888 4.095 0.067
C33 #33 O23 #23 3.415 0.033 0.329 -0.297 8.193 3.916 0.061
C33 #33 C24 #24 3.795 -0.046 0.174 -0.220 -9.141 4.095 0.067
C33 #33 O25 #25 4.236 -0.051 0.022 -0.073 6.624 3.916 0.061
C33 #33 O26 #26 2.982 0.850 1.606 -0.756 5.297 3.936 0.063
C33 #33 C30 #30 2.798 3.920 5.760 -1.840 1.968 4.193 0.068
N34 #34 C28 #28 4.269 -0.066 0.043 -0.109 -10.007 4.115 0.069
N34 #34 C29 #29 3.760 -0.035 0.214 -0.249 -8.893 4.115 0.069
N34 #34 C33 #33 3.758 -0.035 0.216 -0.250 -8.898 4.115 0.069
O35 #35 C29 #29 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
O35 #35 C30 #30 2.741 2.530 3.901 -1.371 6.960 3.955 0.064
O35 #35 C32 #32 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O36 #36 C30 #30 3.586 -0.025 0.219 -0.244 5.343 3.955 0.064
O36 #36 C32 #32 2.744 2.508 3.871 -1.364 6.954 3.955 0.064
O36 #36 C33 #33 4.139 -0.060 0.036 -0.095 6.183 3.955 0.064
H1 #37 N1 #1 3.108 0.016 0.160 -0.145 0.000 3.563 0.030
H1 #37 C2 #2 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H1 #37 C6 #6 2.747 0.590 0.986 -0.395 0.000 3.793 0.025
H1 #37 C7 #7 3.417 -0.022 0.060 -0.082 0.000 3.633 0.027
H1 #37 C8 #8 3.350 0.004 0.115 -0.110 0.000 3.793 0.025
H1 #37 S9 #9 3.176 0.149 0.474 -0.325 0.000 3.841 0.047
H1 #37 O16 #16 2.969 -0.013 0.125 -0.138 0.000 3.280 0.036
H1 #37 C18 #18 3.582 -0.028 0.030 -0.058 0.000 3.599 0.028
H1 #37 O19 #19 2.987 -0.008 0.134 -0.142 0.000 3.325 0.035
H2 #38 N1 #1 3.191 -0.005 0.117 -0.122 0.000 3.563 0.030
H2 #38 C2 #2 3.113 0.090 0.267 -0.177 0.000 3.793 0.025
H2 #38 C6 #6 3.459 -0.012 0.078 -0.090 0.000 3.793 0.025
H2 #38 S9 #9 3.137 0.193 0.546 -0.353 0.000 3.841 0.047
H2 #38 C10 #10 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025
H2 #38 C11 #11 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025
H2 #38 O16 #16 2.908 0.003 0.161 -0.158 0.000 3.280 0.036
H2 #38 O19 #19 3.258 -0.035 0.046 -0.081 0.000 3.325 0.035
H2 #38 C22 #22 3.579 -0.028 0.030 -0.058 0.000 3.599 0.028
H3 #39 C2 #2 3.052 0.132 0.333 -0.202 0.000 3.793 0.025
H3 #39 C3 #3 3.095 0.102 0.286 -0.184 0.000 3.793 0.025
H3 #39 C7 #7 2.860 0.213 0.472 -0.259 0.000 3.633 0.027
H3 #39 C8 #8 3.147 0.072 0.237 -0.166 0.000 3.793 0.025
H3 #39 C18 #18 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028
H3 #39 O19 #19 2.839 0.048 0.245 -0.197 0.000 3.325 0.035
H3 #39 C20 #20 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027
H3 #39 H1 #37 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H3 #39 H2 #38 2.350 0.155 0.352 -0.197 0.000 2.970 0.022
H4 #40 C2 #2 3.760 -0.025 0.027 -0.052 1.613 3.793 0.025
H4 #40 C3 #3 3.431 -0.009 0.086 -0.094 -0.882 3.793 0.025
H4 #40 N12 #12 2.649 0.519 0.924 -0.405 -7.461 3.563 0.030
H4 #40 O16 #16 3.558 -0.030 0.013 -0.042 -5.177 3.280 0.036
H4 #40 C24 #24 3.518 -0.026 0.041 -0.068 9.852 3.633 0.027
H4 #40 O25 #25 2.862 0.019 0.195 -0.176 -9.751 3.280 0.036
H5 #41 C3 #3 3.201 0.047 0.195 -0.148 -1.259 3.793 0.025
H5 #41 C4 #4 3.425 -0.025 0.053 -0.078 1.981 3.599 0.028
H5 #41 S9 #9 2.869 0.779 1.405 -0.626 4.966 3.841 0.047
H5 #41 C13 #13 2.608 0.732 1.199 -0.467 7.996 3.633 0.027
H5 #41 O14 #14 2.509 0.431 0.842 -0.411 -11.095 3.280 0.036
H5 #41 O16 #16 2.669 0.158 0.434 -0.276 -9.160 3.280 0.036
H5 #41 H2 #38 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #41 H4 #40 3.092 -0.020 0.013 -0.033 1.784 2.970 0.022
H6 #42 C10 #10 2.591 0.398 0.764 -0.366 -3.280 3.403 0.031
H6 #42 C15 #15 2.518 0.367 0.731 -0.364 2.189 3.276 0.033
H6 #42 H4 #40 2.424 0.015 0.121 -0.106 7.449 2.792 0.021
H7 #43 C11 #11 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H7 #43 N12 #12 2.514 0.963 1.528 -0.565 0.000 3.563 0.030
H7 #43 O14 #14 3.260 -0.036 0.039 -0.075 0.000 3.280 0.036
H7 #43 H6 #42 2.200 0.162 0.360 -0.198 0.000 2.792 0.021
H8 #44 N12 #12 2.981 0.071 0.260 -0.189 0.000 3.563 0.030
H8 #44 O14 #14 2.845 0.026 0.209 -0.183 0.000 3.280 0.036
H9 #45 N12 #12 3.255 -0.015 0.092 -0.107 0.000 3.563 0.030
H9 #45 O14 #14 2.609 0.238 0.557 -0.320 0.000 3.280 0.036
H10 #46 C6 #6 3.220 0.040 0.182 -0.142 0.000 3.793 0.025
H10 #46 C18 #18 2.765 0.314 0.624 -0.310 0.000 3.599 0.028
H11 #47 C6 #6 2.660 0.850 1.335 -0.485 0.000 3.793 0.025
H11 #47 C7 #7 2.813 0.274 0.563 -0.288 0.000 3.633 0.027
H11 #47 C18 #18 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H11 #47 O23 #23 2.582 0.281 0.623 -0.342 0.000 3.280 0.036
H12 #48 C6 #6 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H12 #48 C18 #18 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H13 #49 C6 #6 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H13 #49 C17 #17 2.778 0.294 0.595 -0.301 0.000 3.599 0.028
H13 #49 C20 #20 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H13 #49 O21 #21 2.622 0.218 0.527 -0.309 0.000 3.280 0.036
H13 #49 H10 #46 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H14 #50 C6 #6 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H14 #50 C17 #17 2.739 0.359 0.689 -0.329 0.000 3.599 0.028
H14 #50 C20 #20 2.601 0.756 1.232 -0.476 0.000 3.633 0.027
H14 #50 O21 #21 2.618 0.223 0.535 -0.312 0.000 3.280 0.036
H14 #50 H10 #46 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H14 #50 H12 #48 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H15 #51 O19 #19 2.613 0.282 0.619 -0.337 0.000 3.325 0.035
H15 #51 O21 #21 3.110 -0.032 0.071 -0.102 0.000 3.280 0.036
H16 #52 O19 #19 3.279 -0.035 0.042 -0.077 0.000 3.325 0.035
H16 #52 O21 #21 2.556 0.329 0.693 -0.364 0.000 3.280 0.036
H17 #53 C4 #4 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H17 #53 O19 #19 2.625 0.261 0.588 -0.327 0.000 3.325 0.035
H17 #53 O21 #21 3.101 -0.031 0.074 -0.104 0.000 3.280 0.036
H17 #53 H2 #38 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022
H18 #54 C24 #24 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027
H18 #54 C29 #29 3.218 0.040 0.184 -0.143 0.000 3.793 0.025
H18 #54 C33 #33 2.822 0.425 0.759 -0.333 0.000 3.793 0.025
H19 #55 C2 #2 3.980 -0.023 0.013 -0.036 0.000 3.793 0.025
H19 #55 C24 #24 2.548 0.952 1.494 -0.543 0.000 3.633 0.027
H19 #55 O25 #25 2.455 0.580 1.052 -0.472 0.000 3.280 0.036
H19 #55 C29 #29 2.645 0.907 1.411 -0.504 0.000 3.793 0.025
H19 #55 C30 #30 4.040 -0.022 0.011 -0.033 0.000 3.793 0.025
H19 #55 C33 #33 3.449 -0.011 0.081 -0.091 0.000 3.793 0.025
H20 #56 C28 #28 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
H20 #56 C29 #29 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H20 #56 C30 #30 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025
H20 #56 N34 #34 2.719 0.500 0.884 -0.384 12.236 3.667 0.028
H20 #56 O36 #36 2.465 0.732 1.251 -0.519 -10.300 3.368 0.034
H21 #57 C7 #7 3.726 -0.027 0.020 -0.046 9.246 3.633 0.027
H21 #57 O23 #23 2.727 0.101 0.341 -0.240 -10.224 3.280 0.036
H21 #57 C24 #24 3.829 -0.025 0.014 -0.039 9.061 3.633 0.027
H21 #57 O26 #26 2.828 0.054 0.256 -0.202 -7.443 3.325 0.035
H21 #57 C27 #27 2.736 0.364 0.696 -0.332 5.679 3.599 0.028
H21 #57 C29 #29 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H21 #57 C30 #30 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H21 #57 C31 #31 3.399 -0.004 0.096 -0.100 1.441 3.793 0.025
H21 #57 H18 #54 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022
H21 #57 H20 #56 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H22 #58 C24 #24 3.914 -0.023 0.010 -0.034 8.867 3.633 0.027
H22 #58 O25 #25 3.332 -0.036 0.030 -0.065 -8.396 3.280 0.036
H22 #58 C27 #27 2.743 0.351 0.677 -0.326 5.664 3.599 0.028
H22 #58 C31 #31 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025
H22 #58 C32 #32 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025
H22 #58 C33 #33 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H22 #58 H19 #55 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H23 #59 C28 #28 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H23 #59 C32 #32 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025
H23 #59 C33 #33 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H23 #59 N34 #34 2.716 0.508 0.896 -0.387 12.252 3.667 0.028
H23 #59 O35 #35 2.457 0.759 1.289 -0.530 -10.331 3.368 0.034
H23 #59 H22 #58 2.457 0.067 0.215 -0.148 2.236 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 981051406
New Structure Name/Conformational Index: BEWKUJ04
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NM
N2 #5 NC=C N3 #6 NPD+ C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HPD+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 62
N2 #5 40 N3 #6 58 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 -1.000
N2 #5 0.000 N3 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.849 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.288
N2 #5 -0.900 N3 #6 -0.179 C1 #7 -0.009 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.100 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.109 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 0.211 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.457
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.78794
Bond Stretching 3.47830
Angle Bending 9.97904
Out-of-Plane Bending 0.77662
Stretch-Bend -0.85376
Bond Torsion
Rotatable Bonds 4.07029
Ring Bonds 0.58588
Total Torsion 4.65617
Nonbonded
vdW Repulsion 69.65326
vdW Attraction -32.61809
Net vdW 37.03518
Electrostatic -59.85947
RMS gradient = 4.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.457 1.450 0.007 0.034 10.748
S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.267 10.748
S1 #1 N1 #4 18 62 0 1.597 1.570 0.027 0.274 5.510
S1 #1 C1 #7 18 37 0 1.796 1.770 0.026 0.155 3.281
N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.157 7.137
N2 #5 C4 #10 40 37 0 1.401 1.398 0.003 0.003 6.168
N2 #5 H5 #22 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #5 H6 #23 40 28 0 1.015 1.018 -0.003 0.006 6.576
N3 #6 C7 #13 58 37 0 1.355 1.326 0.029 0.429 7.432
N3 #6 C11 #17 58 37 0 1.335 1.326 0.009 0.046 7.432
N3 #6 H11 #28 58 36 0 1.036 1.019 0.017 0.130 6.610
C1 #7 C2 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.155 5.573
C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.205 5.573
C2 #8 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.243 5.573
C3 #9 H2 #19 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #10 C5 #11 37 37 0 1.399 1.374 0.025 0.247 5.573
C5 #11 C6 #12 37 37 0 1.397 1.374 0.023 0.211 5.573
C5 #11 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306
C6 #12 H4 #21 37 5 0 1.086 1.084 0.002 0.001 5.306
C7 #13 C8 #14 37 37 0 1.408 1.374 0.034 0.426 5.573
C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #14 H7 #24 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #15 C10 #16 37 37 0 1.389 1.374 0.015 0.083 5.573
C9 #15 H10 #27 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #16 C11 #17 37 37 0 1.386 1.374 0.012 0.053 5.573
C10 #16 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
C11 #17 H8 #25 37 5 0 1.083 1.084 -0.001 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.4783
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 120.924 -7.320 1.937 1.569
O1 S1 #1 N1 32 18 62 0 114.472 121.426 -6.954 1.474 1.326
O1 S1 #1 C1 32 18 37 0 104.017 105.280 -1.263 0.053 1.497
O2 S1 #1 N1 32 18 62 0 112.316 121.426 -9.110 2.566 1.326
O2 S1 #1 C1 32 18 37 0 104.212 105.280 -1.068 0.038 1.497
N1 S1 #1 C1 62 18 37 0 107.066 110.665 -3.599 0.343 1.178
S1 N1 #4 C7 18 62 37 0 116.934 114.618 2.316 0.142 1.229
C4 N2 #5 H5 37 40 28 0 113.644 110.288 3.356 0.160 0.662
C4 N2 #5 H6 37 40 28 0 113.764 110.288 3.476 0.171 0.662
H5 N2 #5 H6 28 40 28 0 112.563 109.160 3.403 0.139 0.560
C7 N3 #6 C11 37 58 37 0 124.605 122.710 1.895 0.077 0.996
C7 N3 #6 H11 37 58 36 0 115.682 118.713 -3.031 0.134 0.650
C11 N3 #6 H11 37 58 36 0 119.710 118.713 0.997 0.014 0.650
S1 C1 #7 C2 18 37 37 0 119.424 113.991 5.433 0.641 1.029
S1 C1 #7 C6 18 37 37 0 119.775 113.991 5.784 0.724 1.029
C2 C1 #7 C6 37 37 37 0 120.767 119.977 0.790 0.009 0.669
C1 C2 #8 C3 37 37 37 0 119.340 119.977 -0.637 0.006 0.669
C1 C2 #8 H1 37 37 5 0 120.502 120.571 -0.069 0.000 0.563
C3 C2 #8 H1 37 37 5 0 120.146 120.571 -0.425 0.002 0.563
C2 C3 #9 C4 37 37 37 0 120.753 119.977 0.776 0.009 0.669
C2 C3 #9 H2 37 37 5 0 118.906 120.571 -1.665 0.035 0.563
C4 C3 #9 H2 37 37 5 0 120.341 120.571 -0.230 0.001 0.563
N2 C4 #10 C3 40 37 37 0 120.151 121.633 -1.482 0.051 1.045
N2 C4 #10 C5 40 37 37 0 120.144 121.633 -1.489 0.051 1.045
C3 C4 #10 C5 37 37 37 0 118.849 119.977 -1.128 0.019 0.669
C4 C5 #11 C6 37 37 37 0 120.784 119.977 0.807 0.009 0.669
C4 C5 #11 H3 37 37 5 0 120.209 120.571 -0.362 0.002 0.563
C6 C5 #11 H3 37 37 5 0 119.006 120.571 -1.565 0.031 0.563
C1 C6 #12 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669
C1 C6 #12 H4 37 37 5 0 120.728 120.571 0.157 0.000 0.563
C5 C6 #12 H4 37 37 5 0 119.975 120.571 -0.596 0.004 0.563
N1 C7 #13 N3 62 37 58 0 123.287 125.987 -2.700 0.165 1.016
N1 C7 #13 C8 62 37 37 0 120.373 124.384 -4.011 0.341 0.941
N3 C7 #13 C8 58 37 37 0 116.332 120.052 -3.720 0.316 1.014
C7 C8 #14 C9 37 37 37 0 120.701 119.977 0.724 0.008 0.669
C7 C8 #14 H7 37 37 5 0 119.824 120.571 -0.747 0.007 0.563
C9 C8 #14 H7 37 37 5 0 119.472 120.571 -1.099 0.015 0.563
C8 C9 #15 C10 37 37 37 0 119.632 119.977 -0.345 0.002 0.669
C8 C9 #15 H10 37 37 5 0 119.880 120.571 -0.691 0.006 0.563
C10 C9 #15 H10 37 37 5 0 120.488 120.571 -0.083 0.000 0.563
C9 C10 #16 C11 37 37 37 0 118.658 119.977 -1.319 0.026 0.669
C9 C10 #16 H9 37 37 5 0 120.682 120.571 0.111 0.000 0.563
C11 C10 #16 H9 37 37 5 0 120.660 120.571 0.089 0.000 0.563
N3 C11 #17 C10 58 37 37 0 120.062 120.052 0.010 0.000 1.014
N3 C11 #17 H8 58 37 5 0 116.185 113.316 2.869 0.124 0.699
C10 C11 #17 H8 37 37 5 0 123.753 120.571 3.182 0.122 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9790
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 113.604 -7.320 0.007 -0.050 0.404
O2 S1 #1 O1 32 18 32 0 113.604 -7.320 0.019 -0.141 0.404
O1 S1 #1 N1 32 18 62 0 114.472 -6.954 0.007 -0.035 0.300
N1 S1 #1 O1 62 18 32 0 114.472 -6.954 0.027 -0.142 0.300
O1 S1 #1 C1 32 18 37 0 104.017 -1.263 0.007 -0.006 0.300
C1 S1 #1 O1 37 18 32 0 104.017 -1.263 0.026 -0.025 0.300
O2 S1 #1 N1 32 18 62 0 112.316 -9.110 0.019 -0.130 0.300
N1 S1 #1 O2 62 18 32 0 112.316 -9.110 0.027 -0.185 0.300
O2 S1 #1 C1 32 18 37 0 104.212 -1.068 0.019 -0.015 0.300
C1 S1 #1 O2 37 18 32 0 104.212 -1.068 0.026 -0.021 0.300
N1 S1 #1 C1 62 18 37 0 107.066 -3.599 0.027 -0.073 0.300
C1 S1 #1 N1 37 18 62 0 107.066 -3.599 0.026 -0.071 0.300
S1 N1 #4 C7 18 62 37 0 116.934 2.316 0.027 0.079 0.500
C7 N1 #4 S1 37 62 18 0 116.934 2.316 0.018 0.031 0.300
C4 N2 #5 H5 37 40 28 0 113.644 3.356 0.003 0.010 0.423
H5 N2 #5 C4 28 40 37 0 113.644 3.356 -0.003 -0.005 0.186
C4 N2 #5 H6 37 40 28 0 113.764 3.476 0.003 0.010 0.423
H6 N2 #5 C4 28 40 37 0 113.764 3.476 -0.003 -0.006 0.186
H5 N2 #5 H6 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
H6 N2 #5 H5 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094
C7 N3 #6 C11 37 58 37 0 124.605 1.895 0.029 0.042 0.300
C11 N3 #6 C7 37 58 37 0 124.605 1.895 0.009 0.013 0.300
C7 N3 #6 H11 37 58 36 0 115.682 -3.031 0.029 -0.067 0.300
H11 N3 #6 C7 36 58 37 0 115.682 -3.031 0.017 -0.013 0.100
C11 N3 #6 H11 37 58 36 0 119.710 0.997 0.009 0.007 0.300
H11 N3 #6 C11 36 58 37 0 119.710 0.997 0.017 0.004 0.100
S1 C1 #7 C2 18 37 37 0 119.424 5.433 0.026 0.179 0.500
C2 C1 #7 S1 37 37 18 0 119.424 5.433 0.020 0.082 0.300
S1 C1 #7 C6 18 37 37 0 119.775 5.784 0.026 0.191 0.500
C6 C1 #7 S1 37 37 18 0 119.775 5.784 0.020 0.087 0.300
C2 C1 #7 C6 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C6 C1 #7 C2 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411
C1 C2 #8 C3 37 37 37 0 119.340 -0.637 0.020 0.013 -0.411
C3 C2 #8 C1 37 37 37 0 119.340 -0.637 0.023 0.015 -0.411
C1 C2 #8 H1 37 37 5 0 120.502 -0.069 0.020 -0.001 0.250
H1 C2 #8 C1 5 37 37 0 120.502 -0.069 0.003 0.000 0.279
C3 C2 #8 H1 37 37 5 0 120.146 -0.425 0.023 -0.006 0.250
H1 C2 #8 C3 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279
C2 C3 #9 C4 37 37 37 0 120.753 0.776 0.023 -0.019 -0.411
C4 C3 #9 C2 37 37 37 0 120.753 0.776 0.025 -0.020 -0.411
C2 C3 #9 H2 37 37 5 0 118.906 -1.665 0.023 -0.024 0.250
H2 C3 #9 C2 5 37 37 0 118.906 -1.665 0.002 -0.003 0.279
C4 C3 #9 H2 37 37 5 0 120.341 -0.230 0.025 -0.004 0.250
H2 C3 #9 C4 5 37 37 0 120.341 -0.230 0.002 0.000 0.279
N2 C4 #10 C3 40 37 37 0 120.151 -1.482 0.003 -0.009 0.901
C3 C4 #10 N2 37 37 40 0 120.151 -1.482 0.025 -0.040 0.429
N2 C4 #10 C5 40 37 37 0 120.144 -1.489 0.003 -0.009 0.901
C5 C4 #10 N2 37 37 40 0 120.144 -1.489 0.025 -0.041 0.429
C3 C4 #10 C5 37 37 37 0 118.849 -1.128 0.025 0.029 -0.411
C5 C4 #10 C3 37 37 37 0 118.849 -1.128 0.025 0.030 -0.411
C4 C5 #11 C6 37 37 37 0 120.784 0.807 0.025 -0.021 -0.411
C6 C5 #11 C4 37 37 37 0 120.784 0.807 0.023 -0.020 -0.411
C4 C5 #11 H3 37 37 5 0 120.209 -0.362 0.025 -0.006 0.250
H3 C5 #11 C4 5 37 37 0 120.209 -0.362 0.002 -0.001 0.279
C6 C5 #11 H3 37 37 5 0 119.006 -1.565 0.023 -0.023 0.250
H3 C5 #11 C6 5 37 37 0 119.006 -1.565 0.002 -0.003 0.279
C1 C6 #12 C5 37 37 37 0 119.286 -0.691 0.020 0.014 -0.411
C5 C6 #12 C1 37 37 37 0 119.286 -0.691 0.023 0.017 -0.411
C1 C6 #12 H4 37 37 5 0 120.728 0.157 0.020 0.002 0.250
H4 C6 #12 C1 5 37 37 0 120.728 0.157 0.002 0.000 0.279
C5 C6 #12 H4 37 37 5 0 119.975 -0.596 0.023 -0.009 0.250
H4 C6 #12 C5 5 37 37 0 119.975 -0.596 0.002 -0.001 0.279
N1 C7 #13 N3 62 37 58 0 123.287 -2.700 0.018 -0.036 0.300
N3 C7 #13 N1 58 37 62 0 123.287 -2.700 0.029 -0.059 0.300
N1 C7 #13 C8 62 37 37 0 120.373 -4.011 0.018 -0.054 0.300
C8 C7 #13 N1 37 37 62 0 120.373 -4.011 0.034 -0.102 0.300
N3 C7 #13 C8 58 37 37 0 116.332 -3.720 0.029 -0.082 0.300
C8 C7 #13 N3 37 37 58 0 116.332 -3.720 0.034 -0.094 0.300
C7 C8 #14 C9 37 37 37 0 120.701 0.724 0.034 -0.025 -0.411
C9 C8 #14 C7 37 37 37 0 120.701 0.724 0.021 -0.016 -0.411
C7 C8 #14 H7 37 37 5 0 119.824 -0.747 0.034 -0.016 0.250
H7 C8 #14 C7 5 37 37 0 119.824 -0.747 0.005 -0.003 0.279
C9 C8 #14 H7 37 37 5 0 119.472 -1.099 0.021 -0.015 0.250
H7 C8 #14 C9 5 37 37 0 119.472 -1.099 0.005 -0.004 0.279
C8 C9 #15 C10 37 37 37 0 119.632 -0.345 0.021 0.008 -0.411
C10 C9 #15 C8 37 37 37 0 119.632 -0.345 0.015 0.005 -0.411
C8 C9 #15 H10 37 37 5 0 119.880 -0.691 0.021 -0.009 0.250
H10 C9 #15 C8 5 37 37 0 119.880 -0.691 0.004 -0.002 0.279
C10 C9 #15 H10 37 37 5 0 120.488 -0.083 0.015 -0.001 0.250
H10 C9 #15 C10 5 37 37 0 120.488 -0.083 0.004 0.000 0.279
C9 C10 #16 C11 37 37 37 0 118.658 -1.319 0.015 0.020 -0.411
C11 C10 #16 C9 37 37 37 0 118.658 -1.319 0.012 0.016 -0.411
C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.015 0.001 0.250
H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.002 0.000 0.279
C11 C10 #16 H9 37 37 5 0 120.660 0.089 0.012 0.001 0.250
H9 C10 #16 C11 5 37 37 0 120.660 0.089 0.002 0.000 0.279
N3 C11 #17 C10 58 37 37 0 120.062 0.010 0.009 0.000 0.300
C10 C11 #17 N3 37 37 58 0 120.062 0.010 0.012 0.000 0.300
N3 C11 #17 H8 58 37 5 0 116.185 2.869 0.009 0.020 0.300
H8 C11 #17 N3 5 37 58 0 116.185 2.869 -0.001 -0.001 0.100
C10 C11 #17 H8 37 37 5 0 123.753 3.182 0.012 0.023 0.250
H8 C11 #17 C10 5 37 37 0 123.753 3.182 -0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8538
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 H5 H6 #23 37 40 28 28 -44.041 0.170 0.004
C4 N2 H6 H5 #22 37 40 28 28 44.092 0.170 0.004
H5 N2 H6 C4 #10 28 40 28 37 -43.599 0.167 0.004
C7 N3 C11 H11 #28 37 58 37 36 0.502 0.000 0.025
C7 N3 H11 C11 #17 37 58 36 37 -0.459 0.000 0.025
C11 N3 H11 C7 #13 37 58 36 37 0.476 0.000 0.025
S1 C1 C2 C6 #12 18 37 37 37 1.814 0.003 0.035
S1 C1 C6 C2 #8 18 37 37 37 -1.821 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 1.839 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.078 0.000 0.015
C1 C2 H1 C3 #9 37 37 5 37 1.091 0.000 0.015
C3 C2 H1 C1 #7 37 37 5 37 -1.087 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.219 0.000 0.015
C2 C3 H2 C4 #10 37 37 5 37 0.215 0.000 0.015
C4 C3 H2 C2 #8 37 37 5 37 -0.218 0.000 0.015
N2 C4 C3 C5 #11 40 37 37 37 -9.253 0.086 0.046
N2 C4 C5 C3 #9 40 37 37 37 9.253 0.086 0.046
C3 C4 C5 N2 #5 37 37 37 40 -9.134 0.084 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.279 0.000 0.015
C4 C5 H3 C6 #12 37 37 5 37 0.278 0.000 0.015
C6 C5 H3 C4 #10 37 37 5 37 -0.274 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.014 0.000 0.015
C1 C6 H4 C5 #11 37 37 5 37 -1.028 0.000 0.015
C5 C6 H4 C1 #7 37 37 5 37 1.020 0.000 0.015
N1 C7 N3 C8 #14 62 37 58 37 -0.923 0.001 0.035
N1 C7 C8 N3 #6 62 37 37 58 0.894 0.001 0.035
N3 C7 C8 N1 #4 58 37 37 62 -0.861 0.001 0.035
C7 C8 C9 H7 #24 37 37 37 5 0.511 0.000 0.015
C7 C8 H7 C9 #15 37 37 5 37 -0.507 0.000 0.015
C9 C8 H7 C7 #13 37 37 5 37 0.505 0.000 0.015
C8 C9 C10 H10 #27 37 37 37 5 0.213 0.000 0.015
C8 C9 H10 C10 #16 37 37 5 37 -0.214 0.000 0.015
C10 C9 H10 C8 #14 37 37 5 37 0.215 0.000 0.015
C9 C10 C11 H9 #26 37 37 37 5 -0.076 0.000 0.015
C9 C10 H9 C11 #17 37 37 5 37 0.078 0.000 0.015
C11 C10 H9 C9 #15 37 37 5 37 -0.078 0.000 0.015
N3 C11 C10 H8 #25 58 37 37 5 0.165 0.000 0.035
N3 C11 H8 C10 #16 58 37 5 37 -0.159 0.000 0.035
C10 C11 H8 N3 #6 37 37 5 58 0.171 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7766
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #4 C7 #13 N3 18 62 37 58 0 15.402 0.254 0.000 3.600 0.000
S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.668 0.221 0.000 3.600 0.000
S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.594 0.000 0.000 7.000 0.000
S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.845 0.002 0.000 7.000 0.000
S1 C1 #7 C6 #12 C5 18 37 37 37 0 179.644 0.000 0.000 7.000 0.000
S1 C1 #7 C6 #12 H4 18 37 37 5 0 0.823 0.001 0.000 7.000 0.000
O1 S1 #1 N1 #4 C7 32 18 62 37 0 95.331 0.319 0.000 0.000 0.500
O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.489 -0.707 -0.173 -0.965 -0.610
O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.420 -0.639 -0.173 -0.965 -0.610
O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.150 0.171 0.000 0.000 0.500
O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.762 -0.565 -0.173 -0.965 -0.610
O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.148 -0.712 -0.173 -0.965 -0.610
N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.062 -1.358 0.000 -1.200 -0.300
N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.028 -1.358 0.000 -1.200 -0.300
N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.774 0.000 0.000 6.000 0.000
N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.784 0.001 0.000 6.000 0.000
N1 C7 #13 C8 #14 C9 62 37 37 37 0 -179.985 0.000 0.000 7.000 0.000
N1 C7 #13 C8 #14 H7 62 37 37 5 0 0.604 0.001 0.000 7.000 0.000
N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.555 0.063 0.000 7.000 0.000
N2 C4 #10 C3 #9 H2 40 37 37 5 0 -5.191 0.057 0.000 7.000 0.000
N2 C4 #10 C5 #11 C6 40 37 37 37 0 -174.498 0.064 0.000 7.000 0.000
N2 C4 #10 C5 #11 H3 40 37 37 5 0 5.179 0.057 0.000 7.000 0.000
N3 C7 #13 C8 #14 C9 58 37 37 37 0 -0.983 0.002 0.000 7.000 0.000
N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.606 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.099 0.000 0.000 7.000 0.000
N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.990 0.000 0.000 7.000 0.000
C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.955 0.251 0.000 0.000 0.500
C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.796 0.007 0.000 7.000 0.000
C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.954 0.009 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 1.679 0.006 0.000 7.000 0.000
C1 C6 #12 C5 #11 H3 37 37 37 5 0 -178.002 0.009 0.000 7.000 0.000
C2 C1 #7 C6 #12 C5 37 37 37 37 0 1.763 0.007 0.000 7.000 0.000
C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.058 0.018 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.134 0.056 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.705 0.006 0.000 7.000 0.000
C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.740 3.015 0.715 2.628 3.355
C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.313 1.134 0.715 2.628 3.355
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -5.076 0.055 0.000 7.000 0.000
C3 C4 #10 C5 #11 H3 37 37 37 5 0 174.601 0.062 0.000 7.000 0.000
C4 C3 #9 C2 #8 H1 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H4 37 37 37 5 0 -179.491 0.001 0.000 7.000 0.000
C5 C4 #10 N2 #5 H5 37 37 40 28 0 -160.977 1.064 0.715 2.628 3.355
C5 C4 #10 N2 #5 H6 37 37 40 28 0 -30.404 2.981 0.715 2.628 3.355
C5 C4 #10 C3 #9 H2 37 37 37 5 0 -174.613 0.062 0.000 7.000 0.000
C6 C1 #7 C2 #8 H1 37 37 37 5 0 177.044 0.019 0.000 7.000 0.000
C7 N3 #6 C11 #17 C10 37 58 37 37 0 -0.736 0.001 0.000 6.000 0.000
C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.447 0.001 0.000 6.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.243 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 H10 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C8 C7 #13 N3 #6 C11 37 37 58 37 0 1.256 0.003 0.000 6.000 0.000
C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.187 0.006 0.000 6.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.313 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.776 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.656 0.000 0.000 7.000 0.000
C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.686 0.003 0.000 6.000 0.000
C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000
H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.799 0.001 0.000 7.000 0.000
H3 C5 #11 C6 #12 H4 5 37 37 5 0 0.828 0.001 0.000 7.000 0.000
H7 C8 #14 C9 #15 H10 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000
H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.131 0.002 0.000 6.000 0.000
H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.209 0.000 0.000 7.000 0.000
H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.6562
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.754 37.035 69.653 -32.618 -59.859 4.070
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #6 S1 #1 2.855 2.444 4.313 -1.869 -13.029 3.853 0.134
N3 #6 O1 #2 3.681 -0.074 0.066 -0.140 10.356 3.650 0.074
N3 #6 O2 #3 2.529 2.923 4.504 -1.582 14.982 3.650 0.074
C1 #7 N2 #5 4.192 -0.065 0.044 -0.109 0.634 4.055 0.068
C1 #7 N3 #6 4.421 -0.048 0.016 -0.064 0.120 3.975 0.064
C2 #8 O1 #2 2.923 1.210 2.120 -0.910 8.167 3.955 0.064
C2 #8 O2 #3 3.816 -0.061 0.101 -0.162 6.280 3.955 0.064
C2 #8 N1 #4 3.546 0.110 0.514 -0.403 2.993 4.174 0.070
C2 #8 N2 #5 3.707 -0.035 0.209 -0.244 8.950 4.055 0.068
C3 #9 S1 #1 4.063 -0.133 0.150 -0.283 -7.712 4.100 0.133
C3 #9 O1 #2 4.290 -0.053 0.022 -0.076 7.460 3.955 0.064
C3 #9 N1 #4 4.774 -0.046 0.012 -0.058 2.975 4.174 0.070
C4 #10 S1 #1 4.592 -0.096 0.030 -0.127 6.074 4.100 0.133
C4 #10 C1 #7 2.796 3.945 5.792 -1.847 -0.079 4.193 0.068
C5 #11 S1 #1 4.066 -0.133 0.148 -0.281 -7.706 4.100 0.133
C5 #11 O2 #3 4.299 -0.053 0.022 -0.075 7.445 3.955 0.064
C5 #11 N1 #4 4.777 -0.046 0.012 -0.058 2.973 4.174 0.070
C5 #11 C2 #8 2.791 4.011 5.879 -1.868 1.972 4.193 0.068
C6 #12 O1 #2 3.797 -0.060 0.108 -0.168 6.312 3.955 0.064
C6 #12 O2 #3 2.928 1.187 2.088 -0.901 8.155 3.955 0.064
C6 #12 N1 #4 3.551 0.106 0.506 -0.400 2.989 4.174 0.070
C6 #12 N2 #5 3.707 -0.035 0.209 -0.244 8.948 4.055 0.068
C6 #12 C3 #9 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #13 O1 #2 3.380 0.085 0.443 -0.358 -5.145 3.955 0.064
C7 #13 O2 #3 2.883 1.432 2.426 -0.994 -6.015 3.955 0.064
C7 #13 C1 #7 3.934 -0.054 0.151 -0.205 -0.061 4.193 0.068
C7 #13 C6 #12 4.561 -0.055 0.023 -0.078 -1.177 4.193 0.068
C8 #14 S1 #1 3.824 -0.100 0.321 -0.420 -8.187 4.100 0.133
C8 #14 O1 #2 4.538 -0.041 0.011 -0.052 7.056 3.955 0.064
C8 #14 O2 #3 4.288 -0.053 0.023 -0.076 7.463 3.955 0.064
C9 #15 S1 #1 4.939 -0.067 0.012 -0.078 -8.478 4.100 0.133
C9 #15 N1 #4 3.669 0.021 0.344 -0.323 2.894 4.174 0.070
C9 #15 N3 #6 2.721 2.875 4.356 -1.481 2.413 3.975 0.064
C10 #16 N1 #4 4.153 -0.070 0.074 -0.144 3.414 4.174 0.070
C10 #16 C7 #13 2.800 3.884 5.713 -1.829 -1.429 4.193 0.068
C11 #17 S1 #1 4.177 -0.131 0.105 -0.236 14.075 4.100 0.133
C11 #17 O2 #3 3.699 -0.050 0.149 -0.199 -12.147 3.955 0.064
C11 #17 N1 #4 3.623 0.049 0.399 -0.351 -4.121 4.174 0.070
C11 #17 C8 #14 2.743 4.733 6.819 -2.085 -2.822 4.193 0.068
H1 #18 S1 #1 2.897 0.357 0.837 -0.480 10.764 3.643 0.054
H1 #18 O1 #2 2.572 0.421 0.816 -0.396 -12.350 3.368 0.034
H1 #18 N1 #4 3.595 -0.024 0.046 -0.070 -3.937 3.763 0.026
H1 #18 C4 #10 3.414 -0.006 0.091 -0.098 1.078 3.793 0.025
H1 #18 C5 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1 #18 C6 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #19 N2 #5 2.667 0.474 0.861 -0.387 -12.373 3.563 0.030
H2 #19 C1 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
H2 #19 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H2 #19 C6 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H3 #20 N2 #5 2.665 0.479 0.869 -0.389 -12.383 3.563 0.030
H3 #20 C1 #7 3.389 -0.003 0.100 -0.102 -0.098 3.793 0.025
H3 #20 C2 #8 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #20 C3 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 S1 #1 2.909 0.333 0.800 -0.467 10.720 3.643 0.054
H4 #21 O2 #3 2.569 0.427 0.825 -0.398 -12.362 3.368 0.034
H4 #21 N1 #4 3.606 -0.024 0.045 -0.069 -3.925 3.763 0.026
H4 #21 C2 #8 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #21 C3 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #21 C4 #10 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 H3 #20 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H5 #22 C3 #9 2.584 0.413 0.786 -0.373 -5.673 3.403 0.031
H5 #22 C5 #11 3.280 -0.030 0.050 -0.080 -4.487 3.403 0.031
H5 #22 H2 #19 2.423 0.015 0.121 -0.106 8.058 2.792 0.021
H6 #23 C3 #9 3.279 -0.030 0.050 -0.080 -4.488 3.403 0.031
H6 #23 C5 #11 2.588 0.404 0.772 -0.369 -5.664 3.403 0.031
H6 #23 H3 #20 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H7 #24 N1 #4 2.643 0.885 1.394 -0.509 -3.997 3.763 0.026
H7 #24 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H7 #24 C10 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #24 C11 #17 3.832 -0.024 0.022 -0.046 2.707 3.793 0.025
H8 #25 C7 #13 3.321 0.010 0.127 -0.117 1.208 3.793 0.025
H8 #25 C8 #14 3.823 -0.024 0.022 -0.047 -1.929 3.793 0.025
H8 #25 C9 #15 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H9 #26 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033
H9 #26 C7 #13 3.886 -0.024 0.018 -0.042 1.380 3.793 0.025
H9 #26 C8 #14 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #26 H8 #25 2.541 0.027 0.146 -0.119 2.163 2.970 0.022
H10 #27 C7 #13 3.419 -0.007 0.090 -0.097 1.174 3.793 0.025
H10 #27 C11 #17 3.380 -0.001 0.103 -0.104 2.298 3.793 0.025
H10 #27 H7 #24 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H10 #27 H9 #26 2.494 0.047 0.181 -0.134 2.202 2.970 0.022
H11 #28 S1 #1 2.408 1.459 2.467 -1.009 52.424 3.305 0.065
H11 #28 O2 #3 1.650 1.170 1.704 -0.534 -58.017 2.494 0.019
H11 #28 N1 #4 2.554 -0.014 0.034 -0.048 -12.592 2.707 0.016
H11 #28 C8 #14 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H11 #28 C10 #16 3.297 -0.030 0.047 -0.077 -5.101 3.403 0.031
H11 #28 H8 #25 2.328 0.055 0.193 -0.138 7.180 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PYRIDOXAL 981051406
New Structure Name/Conformational Index: BIHKEI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 12 5
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OM2 O2 #2 OR O3 #3 OR N1 #4 NPD+
C1 #5 CB C2 #6 CB C3 #7 CR C4 #8 CB
C5 #9 CB C6 #10 CR C7 #11 CR C8 #12 CB
H23 #13 HOR H3 #14 HPD+ H131 #15 HC H132 #16 HC
H133 #17 HC H14 #18 HC H161 #19 HC H162 #20 HC
H17 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 35 O2 #2 6 O3 #3 6 N1 #4 58
C1 #5 37 C2 #6 37 C3 #7 1 C4 #8 37
C5 #9 37 C6 #10 1 C7 #11 1 C8 #12 37
H23 #13 21 H3 #14 36 H131 #15 5 H132 #16 5
H133 #17 5 H14 #18 5 H161 #19 5 H162 #20 5
H17 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -1.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H23 #13 0.000 H3 #14 0.000 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.000 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.829 O2 #2 -0.560 O3 #3 -0.680 N1 #4 -0.179
C1 #5 -0.171 C2 #6 0.217 C3 #7 0.143 C4 #8 0.211
C5 #9 -0.143 C6 #10 0.423 C7 #11 0.704 C8 #12 -0.143
H23 #13 0.400 H3 #14 0.457 H131 #15 0.000 H132 #16 0.000
H133 #17 0.000 H14 #18 0.150 H161 #19 0.000 H162 #20 0.000
H17 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -42.47321
Bond Stretching 1.89438
Angle Bending 14.13929
Out-of-Plane Bending 0.05392
Stretch-Bend -0.24419
Bond Torsion
Rotatable Bonds 0.85681
Ring Bonds 2.58779
Total Torsion 3.44461
Nonbonded
vdW Repulsion 41.28979
vdW Attraction -20.52426
Net vdW 20.76553
Electrostatic -82.52674
RMS gradient = 2.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 35 37 0 1.271 1.262 0.009 0.052 9.767
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.113 5.047
O2 #2 C7 #11 6 1 0 1.446 1.418 0.028 0.273 5.047
O3 #3 C7 #11 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #3 H23 #13 6 21 0 0.982 0.972 0.010 0.055 7.794
N1 #4 C2 #6 58 37 0 1.350 1.326 0.024 0.288 7.432
N1 #4 C4 #8 58 37 0 1.340 1.326 0.014 0.104 7.432
N1 #4 H3 #14 58 36 0 1.015 1.019 -0.004 0.009 6.610
C1 #5 C2 #6 37 37 0 1.411 1.374 0.037 0.516 5.573
C1 #5 C8 #12 37 37 0 1.399 1.374 0.025 0.235 5.573
C2 #6 C3 #7 37 1 0 1.503 1.486 0.017 0.095 4.957
C3 #7 H131 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H132 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H133 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #8 C5 #9 37 37 0 1.366 1.374 -0.008 0.024 5.573
C4 #8 H14 #18 37 5 0 1.082 1.084 -0.002 0.002 5.306
C5 #9 C6 #10 37 1 0 1.477 1.486 -0.009 0.031 4.957
C5 #9 C8 #12 37 37 0 1.380 1.374 0.006 0.015 5.573
C6 #10 H161 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H162 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 C8 #12 1 37 0 1.501 1.486 0.015 0.074 4.957
C7 #11 H17 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8944
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 106.926 2.783 0.199 1.197
C7 O3 #3 H23 1 6 21 0 102.328 106.503 -4.175 0.312 0.793
C2 N1 #4 C4 37 58 37 0 123.615 122.710 0.905 0.018 0.996
C2 N1 #4 H3 37 58 36 0 117.458 118.713 -1.255 0.023 0.650
C4 N1 #4 H3 37 58 36 0 118.918 118.713 0.205 0.001 0.650
O1 C1 #5 C2 35 37 37 0 123.801 131.858 -8.057 1.449 0.964
O1 C1 #5 C8 35 37 37 0 121.867 131.858 -9.991 2.257 0.964
C2 C1 #5 C8 37 37 37 0 114.320 119.977 -5.657 0.488 0.669
N1 C2 #6 C1 58 37 37 0 120.742 120.052 0.690 0.011 1.014
N1 C2 #6 C3 58 37 1 0 117.255 116.528 0.727 0.012 1.027
C1 C2 #6 C3 37 37 1 0 121.993 120.419 1.574 0.043 0.803
C2 C3 #7 H131 37 1 5 0 111.019 109.491 1.528 0.032 0.627
C2 C3 #7 H132 37 1 5 0 110.456 109.491 0.965 0.013 0.627
C2 C3 #7 H133 37 1 5 0 110.530 109.491 1.039 0.015 0.627
H131 C3 #7 H132 5 1 5 0 107.681 108.836 -1.155 0.015 0.516
H131 C3 #7 H133 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H132 C3 #7 H133 5 1 5 0 109.524 108.836 0.688 0.005 0.516
N1 C4 #8 C5 58 37 37 0 118.767 120.052 -1.285 0.037 1.014
N1 C4 #8 H14 58 37 5 0 117.081 113.316 3.765 0.212 0.699
C5 C4 #8 H14 37 37 5 0 124.150 120.571 3.579 0.154 0.563
C4 C5 #9 C6 37 37 1 0 131.143 120.419 10.724 1.873 0.803
C4 C5 #9 C8 37 37 37 0 118.976 119.977 -1.001 0.015 0.669
C6 C5 #9 C8 1 37 37 0 109.795 120.419 -10.624 2.134 0.803
O2 C6 #10 C5 6 1 37 0 104.661 107.978 -3.317 0.217 0.878
O2 C6 #10 H161 6 1 5 0 108.857 108.577 0.280 0.001 0.781
O2 C6 #10 H162 6 1 5 0 108.691 108.577 0.114 0.000 0.781
C5 C6 #10 H161 37 1 5 0 111.646 109.491 2.155 0.063 0.627
C5 C6 #10 H162 37 1 5 0 112.447 109.491 2.956 0.118 0.627
H161 C6 #10 H162 5 1 5 0 110.299 108.836 1.463 0.024 0.516
O2 C7 #11 O3 6 1 6 0 110.793 111.368 -0.575 0.008 1.156
O2 C7 #11 C8 6 1 37 0 104.268 107.978 -3.710 0.272 0.878
O2 C7 #11 H17 6 1 5 0 108.636 108.577 0.059 0.000 0.781
O3 C7 #11 C8 6 1 37 0 109.450 107.978 1.472 0.041 0.878
O3 C7 #11 H17 6 1 5 0 110.574 108.577 1.997 0.067 0.781
C8 C7 #11 H17 37 1 5 0 112.957 109.491 3.466 0.161 0.627
C1 C8 #12 C5 37 37 37 0 123.508 119.977 3.531 0.178 0.669
C1 C8 #12 C7 37 37 1 0 127.915 120.419 7.496 0.937 0.803
C5 C8 #12 C7 37 37 1 0 108.485 120.419 -11.934 2.716 0.803
TOTAL ANGLE STRAIN ENERGY = 14.1393
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O2 #2 C7 1 6 1 0 109.709 2.783 0.018 0.039 0.309
C7 O2 #2 C6 1 6 1 0 109.709 2.783 0.028 0.061 0.309
C7 O3 #3 H23 1 6 21 0 102.328 -4.175 -0.004 0.011 0.256
H23 O3 #3 C7 21 6 1 0 102.328 -4.175 0.010 -0.015 0.143
C2 N1 #4 C4 37 58 37 0 123.615 0.905 0.024 0.016 0.300
C4 N1 #4 C2 37 58 37 0 123.615 0.905 0.014 0.010 0.300
C2 N1 #4 H3 37 58 36 0 117.458 -1.255 0.024 -0.022 0.300
H3 N1 #4 C2 36 58 37 0 117.458 -1.255 -0.004 0.001 0.100
C4 N1 #4 H3 37 58 36 0 118.918 0.205 0.014 0.002 0.300
H3 N1 #4 C4 36 58 37 0 118.918 0.205 -0.004 0.000 0.100
O1 C1 #5 C2 35 37 37 0 123.801 -8.057 0.009 -0.053 0.300
C2 C1 #5 O1 37 37 35 0 123.801 -8.057 0.037 -0.226 0.300
O1 C1 #5 C8 35 37 37 0 121.867 -9.991 0.009 -0.066 0.300
C8 C1 #5 O1 37 37 35 0 121.867 -9.991 0.025 -0.187 0.300
C2 C1 #5 C8 37 37 37 0 114.320 -5.657 0.037 0.217 -0.411
C8 C1 #5 C2 37 37 37 0 114.320 -5.657 0.025 0.145 -0.411
N1 C2 #6 C1 58 37 37 0 120.742 0.690 0.024 0.012 0.300
C1 C2 #6 N1 37 37 58 0 120.742 0.690 0.037 0.019 0.300
N1 C2 #6 C3 58 37 1 0 117.255 0.727 0.024 0.013 0.300
C3 C2 #6 N1 1 37 58 0 117.255 0.727 0.017 0.009 0.300
C1 C2 #6 C3 37 37 1 0 121.993 1.574 0.037 0.046 0.311
C3 C2 #6 C1 1 37 37 0 121.993 1.574 0.017 0.032 0.485
C2 C3 #7 H131 37 1 5 0 111.019 1.528 0.017 0.018 0.287
H131 C3 #7 C2 5 1 37 0 111.019 1.528 0.002 0.001 0.074
C2 C3 #7 H132 37 1 5 0 110.456 0.965 0.017 0.012 0.287
H132 C3 #7 C2 5 1 37 0 110.456 0.965 0.002 0.000 0.074
C2 C3 #7 H133 37 1 5 0 110.530 1.039 0.017 0.012 0.287
H133 C3 #7 C2 5 1 37 0 110.530 1.039 0.002 0.000 0.074
H131 C3 #7 H132 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H132 C3 #7 H131 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115
H131 C3 #7 H133 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H133 C3 #7 H131 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H132 C3 #7 H133 5 1 5 0 109.524 0.688 0.002 0.000 0.115
H133 C3 #7 H132 5 1 5 0 109.524 0.688 0.002 0.000 0.115
N1 C4 #8 C5 58 37 37 0 118.767 -1.285 0.014 -0.014 0.300
C5 C4 #8 N1 37 37 58 0 118.767 -1.285 -0.008 0.007 0.300
N1 C4 #8 H14 58 37 5 0 117.081 3.765 0.014 0.040 0.300
H14 C4 #8 N1 5 37 58 0 117.081 3.765 -0.002 -0.002 0.100
C5 C4 #8 H14 37 37 5 0 124.150 3.579 -0.008 -0.017 0.250
H14 C4 #8 C5 5 37 37 0 124.150 3.579 -0.002 -0.006 0.279
C4 C5 #9 C6 37 37 1 0 131.143 10.724 -0.008 -0.064 0.311
C6 C5 #9 C4 1 37 37 0 131.143 10.724 -0.009 -0.120 0.485
C4 C5 #9 C8 37 37 37 0 118.976 -1.001 -0.008 -0.008 -0.411
C8 C5 #9 C4 37 37 37 0 118.976 -1.001 0.006 0.006 -0.411
C6 C5 #9 C8 1 37 37 0 109.795 -10.624 -0.009 0.119 0.485
C8 C5 #9 C6 37 37 1 0 109.795 -10.624 0.006 -0.050 0.311
O2 C6 #10 C5 6 1 37 0 104.661 -3.317 0.018 -0.046 0.310
C5 C6 #10 O2 37 1 6 0 104.661 -3.317 -0.009 0.012 0.160
O2 C6 #10 H161 6 1 5 0 108.857 0.280 0.018 0.006 0.436
H161 C6 #10 O2 5 1 6 0 108.857 0.280 0.001 0.000 0.013
O2 C6 #10 H162 6 1 5 0 108.691 0.114 0.018 0.002 0.436
H162 C6 #10 O2 5 1 6 0 108.691 0.114 0.000 0.000 0.013
C5 C6 #10 H161 37 1 5 0 111.646 2.155 -0.009 -0.014 0.287
H161 C6 #10 C5 5 1 37 0 111.646 2.155 0.001 0.000 0.074
C5 C6 #10 H162 37 1 5 0 112.447 2.956 -0.009 -0.020 0.287
H162 C6 #10 C5 5 1 37 0 112.447 2.956 0.000 0.000 0.074
H161 C6 #10 H162 5 1 5 0 110.299 1.463 0.001 0.001 0.115
H162 C6 #10 H161 5 1 5 0 110.299 1.463 0.000 0.000 0.115
O2 C7 #11 O3 6 1 6 0 110.793 -0.575 0.028 -0.013 0.320
O3 C7 #11 O2 6 1 6 0 110.793 -0.575 -0.004 0.002 0.320
O2 C7 #11 C8 6 1 37 0 104.268 -3.710 0.028 -0.081 0.310
C8 C7 #11 O2 37 1 6 0 104.268 -3.710 0.015 -0.022 0.160
O2 C7 #11 H17 6 1 5 0 108.636 0.059 0.028 0.002 0.436
H17 C7 #11 O2 5 1 6 0 108.636 0.059 0.001 0.000 0.013
O3 C7 #11 C8 6 1 37 0 109.450 1.472 -0.004 -0.005 0.310
C8 C7 #11 O3 37 1 6 0 109.450 1.472 0.015 0.009 0.160
O3 C7 #11 H17 6 1 5 0 110.574 1.997 -0.004 -0.009 0.436
H17 C7 #11 O3 5 1 6 0 110.574 1.997 0.001 0.000 0.013
C8 C7 #11 H17 37 1 5 0 112.957 3.466 0.015 0.036 0.287
H17 C7 #11 C8 5 1 37 0 112.957 3.466 0.001 0.001 0.074
C1 C8 #12 C5 37 37 37 0 123.508 3.531 0.025 -0.090 -0.411
C5 C8 #12 C1 37 37 37 0 123.508 3.531 0.006 -0.022 -0.411
C1 C8 #12 C7 37 37 1 0 127.915 7.496 0.025 0.145 0.311
C7 C8 #12 C1 1 37 37 0 127.915 7.496 0.015 0.133 0.485
C5 C8 #12 C7 37 37 1 0 108.485 -11.934 0.006 -0.057 0.311
C7 C8 #12 C5 1 37 37 0 108.485 -11.934 0.015 -0.212 0.485
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H3 #14 37 58 37 36 1.025 0.001 0.025
C2 N1 H3 C4 #8 37 58 36 37 -0.962 0.001 0.025
C4 N1 H3 C2 #6 37 58 36 37 0.976 0.001 0.025
O1 C1 C2 C8 #12 35 37 37 37 -1.138 0.001 0.035
O1 C1 C8 C2 #6 35 37 37 37 1.113 0.001 0.035
C2 C1 C8 O1 #1 37 37 37 35 -1.037 0.001 0.035
N1 C2 C1 C3 #7 58 37 37 1 -1.000 0.001 0.035
N1 C2 C3 C1 #5 58 37 1 37 0.967 0.001 0.035
C1 C2 C3 N1 #4 37 37 1 58 -1.014 0.001 0.035
N1 C4 C5 H14 #18 58 37 37 5 0.470 0.000 0.035
N1 C4 H14 C5 #9 58 37 5 37 -0.463 0.000 0.035
C5 C4 H14 N1 #4 37 37 5 58 0.498 0.000 0.035
C4 C5 C6 C8 #12 37 37 1 37 -3.297 0.010 0.040
C4 C5 C8 C6 #10 37 37 37 1 2.838 0.007 0.040
C6 C5 C8 C4 #8 1 37 37 37 -2.638 0.006 0.040
C1 C8 C5 C7 #11 37 37 37 1 -3.080 0.008 0.040
C1 C8 C7 C5 #9 37 37 1 37 3.256 0.009 0.040
C5 C8 C7 C1 #5 37 37 1 37 -2.708 0.006 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0539
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 C2 #6 N1 35 37 37 58 0 176.857 0.021 0.000 7.000 0.000
O1 C1 #5 C2 #6 C3 35 37 37 1 0 -1.963 0.008 0.000 7.000 0.000
O1 C1 #5 C8 #12 C5 35 37 37 37 0 -175.603 0.041 0.000 7.000 0.000
O1 C1 #5 C8 #12 C7 35 37 37 1 0 0.491 0.001 0.000 7.000 0.000
O2 C6 #10 C5 #9 C4 6 1 37 37 0 -171.448 0.007 0.000 0.000 0.150
O2 C6 #10 C5 #9 C8 6 1 37 37 5 12.057 0.000 0.000 0.000 0.000
O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.299 -0.462 1.488 -3.401 -0.320
O2 C7 #11 C8 #12 C1 6 1 37 37 0 174.677 0.003 0.000 0.000 0.150
O2 C7 #11 C8 #12 C5 6 1 37 37 5 -8.756 0.000 0.000 0.000 0.000
O3 C7 #11 O2 #2 C6 6 1 6 1 0 -101.038 -0.033 0.229 -0.710 0.722
O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.751 0.005 0.000 0.000 0.150
O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.816 0.140 0.000 0.000 0.150
N1 C2 #6 C1 #5 C8 58 37 37 37 0 -1.894 0.008 0.000 7.000 0.000
N1 C2 #6 C3 #7 H131 58 37 1 5 0 2.904 0.199 0.000 0.000 0.200
N1 C2 #6 C3 #7 H132 58 37 1 5 0 -116.475 0.198 0.000 0.000 0.200
N1 C2 #6 C3 #7 H133 58 37 1 5 0 122.154 0.199 0.000 0.000 0.200
N1 C4 #8 C5 #9 C6 58 37 37 1 0 -176.397 0.028 0.000 7.000 0.000
N1 C4 #8 C5 #9 C8 58 37 37 37 0 -0.166 0.000 0.000 7.000 0.000
C1 C2 #6 N1 #4 C4 37 37 58 37 0 -0.309 0.000 0.000 6.000 0.000
C1 C2 #6 N1 #4 H3 37 37 58 36 0 -179.154 0.001 0.000 6.000 0.000
C1 C2 #6 C3 #7 H131 37 37 1 5 0 -178.236 0.000 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H132 37 37 1 5 0 62.384 -0.328 0.000 -0.420 0.391
C1 C2 #6 C3 #7 H133 37 37 1 5 0 -58.986 -0.308 0.000 -0.420 0.391
C1 C8 #12 C5 #9 C4 37 37 37 37 0 -2.236 0.011 0.000 7.000 0.000
C1 C8 #12 C5 #9 C6 37 37 37 1 0 174.748 0.059 0.000 7.000 0.000
C1 C8 #12 C7 #11 H17 37 37 1 5 0 56.914 -0.292 0.000 -0.420 0.391
C2 N1 #4 C4 #8 C5 37 58 37 37 0 1.414 0.004 0.000 6.000 0.000
C2 N1 #4 C4 #8 H14 37 58 37 5 0 -178.058 0.007 0.000 6.000 0.000
C2 C1 #5 C8 #12 C5 37 37 37 37 0 3.176 0.021 0.000 7.000 0.000
C2 C1 #5 C8 #12 C7 37 37 37 1 0 179.270 0.001 0.000 7.000 0.000
C3 C2 #6 N1 #4 C4 1 37 58 37 0 178.566 0.004 0.000 6.000 0.000
C3 C2 #6 N1 #4 H3 1 37 58 36 0 -0.279 0.000 0.000 6.000 0.000
C3 C2 #6 C1 #5 C8 1 37 37 37 0 179.285 0.001 0.000 7.000 0.000
C4 C5 #9 C6 #10 H161 37 37 1 5 0 70.954 -0.344 0.000 -0.420 0.391
C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.642 -0.262 0.000 -0.420 0.391
C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.987 0.002 0.000 7.000 0.000
C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.757 0.000 0.000 6.000 0.000
C5 C6 #10 O2 #2 C7 37 1 6 1 5 -17.822 0.300 0.000 -0.200 0.400
C5 C8 #12 C7 #11 H17 37 37 1 5 0 -126.519 0.108 0.000 -0.420 0.391
C6 O2 #2 C7 #11 C8 1 6 1 37 5 16.614 0.313 0.000 -0.200 0.400
C6 O2 #2 C7 #11 H17 1 6 1 5 0 137.310 0.683 0.571 0.319 0.570
C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.036 0.020 0.000 7.000 0.000
C6 C5 #9 C8 #12 C7 1 37 37 1 5 -2.004 0.007 0.000 6.000 0.000
C7 O2 #2 C6 #10 H161 1 6 1 5 0 101.668 0.982 0.571 0.319 0.570
C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.163 0.665 0.571 0.319 0.570
C8 C5 #9 C4 #8 H14 37 37 37 5 0 179.266 0.001 0.000 7.000 0.000
C8 C5 #9 C6 #10 H161 37 37 1 5 0 -105.541 -0.052 0.000 -0.420 0.391
C8 C5 #9 C6 #10 H162 37 37 1 5 0 129.863 0.118 0.000 -0.420 0.391
C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.863 1.190 0.712 1.320 -0.507
H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.194 0.169 0.596 -0.276 0.346
H3 N1 #4 C4 #8 H14 36 58 37 5 0 0.770 0.001 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.4446
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.904 20.766 41.290 -20.524 -82.527 0.857
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.340 -0.054 0.023 -0.077 35.119 4.012 0.065
O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.349 4.012 0.065
N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.191 4.049 0.066
C1 #5 O2 #2 3.694 -0.050 0.140 -0.190 6.371 3.936 0.063
C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.083 3.936 0.063
C2 #6 O3 #3 4.380 -0.047 0.016 -0.062 -11.087 3.936 0.063
C3 #7 O1 #1 2.923 2.244 3.562 -1.318 -9.967 4.141 0.069
C4 #8 O1 #1 4.084 -0.067 0.119 -0.186 -14.050 4.251 0.072
C4 #8 O2 #2 3.649 -0.043 0.162 -0.205 -7.955 3.936 0.063
C4 #8 O3 #3 4.432 -0.044 0.013 -0.058 -10.631 3.936 0.063
C4 #8 C1 #5 2.815 3.694 5.465 -1.770 -3.137 4.193 0.068
C4 #8 C3 #7 3.706 -0.029 0.218 -0.247 2.008 4.075 0.067
C5 #9 O1 #1 3.603 0.121 0.541 -0.420 8.110 4.251 0.072
C5 #9 O3 #3 3.237 0.221 0.668 -0.447 7.394 3.936 0.063
C5 #9 C2 #6 2.746 4.683 6.753 -2.070 -2.780 4.193 0.068
C5 #9 C3 #7 4.245 -0.063 0.039 -0.102 -1.592 4.075 0.067
C6 #10 O1 #1 4.658 -0.049 0.015 -0.064 -24.764 4.141 0.069
C6 #10 O3 #3 3.190 0.122 0.525 -0.403 -22.137 3.771 0.068
C6 #10 N1 #4 3.758 -0.068 0.084 -0.152 -4.958 3.819 0.068
C6 #10 C1 #5 3.682 -0.022 0.236 -0.258 -4.833 4.075 0.067
C6 #10 C2 #6 4.204 -0.064 0.045 -0.108 7.190 4.075 0.067
C7 #11 O1 #1 2.994 1.707 2.838 -1.131 -47.722 4.141 0.069
C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.928 3.819 0.068
C7 #11 C2 #6 3.811 -0.051 0.155 -0.206 9.871 4.075 0.067
C7 #11 C4 #8 3.632 -0.004 0.278 -0.281 10.039 4.075 0.067
C8 #12 N1 #4 2.680 3.353 4.985 -1.632 2.343 3.975 0.064
C8 #12 C3 #7 3.774 -0.045 0.174 -0.219 -1.341 4.075 0.067
H23 #13 O1 #1 2.463 0.000 0.070 -0.070 -43.818 2.768 0.016
H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.445 3.403 0.031
H23 #13 C5 #9 3.444 -0.031 0.027 -0.058 -5.455 3.403 0.031
H23 #13 C8 #12 2.347 1.300 1.989 -0.689 -5.965 3.403 0.031
H3 #14 C1 #5 3.303 -0.030 0.046 -0.076 -5.804 3.403 0.031
H3 #14 C3 #7 2.543 0.318 0.659 -0.341 6.298 3.276 0.033
H3 #14 C5 #9 3.247 -0.028 0.057 -0.085 -4.954 3.403 0.031
H3 #14 C8 #12 3.695 -0.026 0.011 -0.037 -5.815 3.403 0.031
H131 #15 O1 #1 3.989 -0.024 0.017 -0.041 0.000 3.879 0.025
H131 #15 N1 #4 2.520 0.614 1.077 -0.463 0.000 3.409 0.033
H131 #15 C1 #5 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H131 #15 C4 #8 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H131 #15 H3 #14 2.175 0.193 0.406 -0.213 0.000 2.792 0.021
H132 #16 O1 #1 2.959 0.306 0.592 -0.286 0.000 3.879 0.025
H132 #16 N1 #4 3.139 -0.020 0.092 -0.112 0.000 3.409 0.033
H132 #16 C1 #5 2.877 0.329 0.623 -0.294 0.000 3.793 0.025
H133 #17 O1 #1 2.940 0.335 0.633 -0.298 0.000 3.879 0.025
H133 #17 N1 #4 3.174 -0.024 0.081 -0.105 0.000 3.409 0.033
H133 #17 C1 #5 2.856 0.363 0.671 -0.308 0.000 3.793 0.025
H14 #18 C1 #5 3.894 -0.024 0.018 -0.041 -2.160 3.793 0.025
H14 #18 C2 #6 3.318 0.011 0.128 -0.117 2.412 3.793 0.025
H14 #18 C6 #10 2.954 0.103 0.306 -0.203 5.267 3.599 0.028
H14 #18 C8 #12 3.377 -0.001 0.104 -0.105 -1.564 3.793 0.025
H14 #18 H3 #14 2.325 0.057 0.196 -0.139 7.190 2.792 0.021
H161 #19 O3 #3 3.335 -0.035 0.034 -0.069 0.000 3.325 0.035
H161 #19 C4 #8 3.022 0.156 0.371 -0.215 0.000 3.793 0.025
H161 #19 C7 #11 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H161 #19 C8 #12 2.990 0.187 0.416 -0.230 0.000 3.793 0.025
H162 #20 C4 #8 2.941 0.241 0.496 -0.256 0.000 3.793 0.025
H162 #20 C7 #11 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H162 #20 C8 #12 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H162 #20 H14 #18 3.019 -0.021 0.018 -0.039 0.000 2.970 0.022
H17 #21 O1 #1 3.048 0.198 0.435 -0.237 0.000 3.879 0.025
H17 #21 C1 #5 2.964 0.214 0.457 -0.243 0.000 3.793 0.025
H17 #21 C5 #9 3.145 0.073 0.239 -0.166 0.000 3.793 0.025
H17 #21 C6 #10 3.188 0.003 0.126 -0.124 0.000 3.599 0.028
H17 #21 H23 #13 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 981051406
New Structure Name/Conformational Index: BIPDEJ02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 14
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O
C2 #5 C=ON O2 #6 O=CN C3 #7 C=C F1 #8 F
C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR O3 #14 OR H2 #15 HNCO H4 #16 HC
H5 #17 HC H61 #18 HC H62 #19 HC H71 #20 HC
H72 #21 HC H81 #22 HC H82 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10
C2 #5 3 O2 #6 7 C3 #7 2 F1 #8 11
C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 O3 #14 6 H2 #15 28 H4 #16 5
H5 #17 5 H61 #18 5 H62 #19 5 H71 #20 5
H72 #21 5 H81 #22 5 H82 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000
C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 F1 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 O3 #14 0.000 H2 #15 0.000 H4 #16 0.000
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490
C2 #5 0.616 O2 #6 -0.570 C3 #7 0.164 F1 #8 -0.149
C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.000
C8 #13 0.280 O3 #14 -0.560 H2 #15 0.370 H4 #16 0.150
H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000
H72 #21 0.000 H81 #22 0.000 H82 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -70.08177
Bond Stretching 1.17056
Angle Bending 8.33035
Out-of-Plane Bending -0.00774
Stretch-Bend 0.06128
Bond Torsion
Rotatable Bonds 0.00173
Ring Bonds 2.48318
Total Torsion 2.48491
Nonbonded
vdW Repulsion 38.07430
vdW Attraction -21.35834
Net vdW 16.71596
Electrostatic -98.83708
RMS gradient = 4.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 3 0 1.393 1.369 0.024 0.229 5.829
N1 #1 C4 #9 10 2 0 1.385 1.362 0.023 0.226 6.329
N1 #1 C5 #10 10 1 0 1.463 1.436 0.027 0.228 4.664
C1 #2 O1 #3 3 7 0 1.229 1.222 0.007 0.043 12.950
C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.007 5.829
N2 #4 C2 #5 10 3 0 1.370 1.369 0.001 0.001 5.829
N2 #4 H2 #15 10 28 0 1.008 1.015 -0.007 0.022 6.663
C2 #5 O2 #6 3 7 0 1.226 1.222 0.004 0.011 12.950
C2 #5 C3 #7 3 2 1 1.474 1.468 0.006 0.012 4.565
C3 #7 F1 #8 2 11 0 1.345 1.350 -0.005 0.009 6.283
C3 #7 C4 #9 2 2 0 1.332 1.333 -0.001 0.000 9.505
C4 #9 H4 #16 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #10 C6 #11 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #10 O3 #14 1 6 0 1.440 1.418 0.022 0.174 5.047
C5 #10 H5 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #11 C7 #12 1 1 0 1.508 1.508 0.000 0.000 4.258
C6 #11 H61 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #11 H62 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #12 C8 #13 1 1 0 1.510 1.508 0.002 0.002 4.258
C7 #12 H71 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #12 H72 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 O3 #14 1 6 0 1.433 1.418 0.015 0.081 5.047
C8 #13 H81 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H82 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1706
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 120.703 0.682 0.010 1.000
C1 N1 #1 C5 3 10 1 0 116.716 119.600 -2.884 0.153 0.821
C4 N1 #1 C5 2 10 1 0 121.871 118.916 2.955 0.188 1.004
N1 C1 #2 O1 10 3 7 0 124.011 127.152 -3.141 0.200 0.907
N1 C1 #2 N2 10 3 10 0 115.815 114.923 0.892 0.028 1.612
O1 C1 #2 N2 7 3 10 0 120.171 127.152 -6.981 1.016 0.907
C1 N2 #4 C2 3 10 3 0 126.366 120.274 6.092 0.552 0.709
C1 N2 #4 H2 3 10 28 0 116.669 120.277 -3.608 0.168 0.575
C2 N2 #4 H2 3 10 28 0 116.929 120.277 -3.348 0.145 0.575
N2 C2 #5 O2 10 3 7 0 122.332 127.152 -4.820 0.477 0.907
N2 C2 #5 C3 10 3 2 1 114.799 111.721 3.078 0.212 1.042
O2 C2 #5 C3 7 3 2 1 122.867 122.623 0.244 0.001 0.936
C2 C3 #7 F1 3 2 11 1 117.707 112.876 4.831 0.568 1.150
C2 C3 #7 C4 3 2 2 1 119.820 111.297 8.523 0.816 0.545
F1 C3 #7 C4 11 2 2 0 122.472 119.100 3.372 0.265 1.089
N1 C4 #9 C3 10 2 2 0 121.786 120.828 0.958 0.020 1.003
N1 C4 #9 H4 10 2 5 0 118.194 114.859 3.335 0.159 0.667
C3 C4 #9 H4 2 2 5 0 120.020 121.004 -0.984 0.011 0.535
N1 C5 #10 C6 10 1 1 0 112.889 109.960 2.929 0.193 1.050
N1 C5 #10 O3 10 1 6 0 110.621 108.568 2.053 0.130 1.432
N1 C5 #10 H5 10 1 5 0 108.198 107.646 0.552 0.005 0.740
C6 C5 #10 O3 1 1 6 0 106.862 108.133 -1.271 0.035 0.992
C6 C5 #10 H5 1 1 5 0 110.294 110.549 -0.255 0.001 0.636
O3 C5 #10 H5 6 1 5 0 107.872 108.577 -0.705 0.009 0.781
C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.882 0.851
C5 C6 #11 H61 1 1 5 0 114.544 110.549 3.995 0.216 0.636
C5 C6 #11 H62 1 1 5 0 109.310 110.549 -1.239 0.022 0.636
C7 C6 #11 H61 1 1 5 0 113.137 110.549 2.588 0.092 0.636
C7 C6 #11 H62 1 1 5 0 108.988 110.549 -1.561 0.034 0.636
H61 C6 #11 H62 5 1 5 0 107.808 108.836 -1.028 0.012 0.516
C6 C7 #12 C8 1 1 1 0 101.669 109.608 -7.939 1.241 0.851
C6 C7 #12 H71 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
C6 C7 #12 H72 1 1 5 0 113.634 110.549 3.085 0.130 0.636
C8 C7 #12 H71 1 1 5 0 110.172 110.549 -0.377 0.002 0.636
C8 C7 #12 H72 1 1 5 0 113.007 110.549 2.458 0.083 0.636
H71 C7 #12 H72 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
C7 C8 #13 O3 1 1 6 0 106.250 108.133 -1.883 0.078 0.992
C7 C8 #13 H81 1 1 5 0 112.704 110.549 2.155 0.064 0.636
C7 C8 #13 H82 1 1 5 0 111.362 110.549 0.813 0.009 0.636
O3 C8 #13 H81 6 1 5 0 109.700 108.577 1.123 0.021 0.781
O3 C8 #13 H82 6 1 5 0 107.989 108.577 -0.588 0.006 0.781
H81 C8 #13 H82 5 1 5 0 108.710 108.836 -0.126 0.000 0.516
C5 O3 #14 C8 1 6 1 0 108.497 106.926 1.571 0.064 1.197
TOTAL ANGLE STRAIN ENERGY = 8.3304
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C4 3 10 2 0 121.385 0.682 0.024 0.012 0.300
C4 N1 #1 C1 2 10 3 0 121.385 0.682 0.023 0.012 0.300
C1 N1 #1 C5 3 10 1 0 116.716 -2.884 0.024 -0.059 0.340
C5 N1 #1 C1 1 10 3 0 116.716 -2.884 0.027 0.004 -0.021
C4 N1 #1 C5 2 10 1 0 121.871 2.955 0.023 0.051 0.300
C5 N1 #1 C4 1 10 2 0 121.871 2.955 0.027 0.060 0.300
N1 C1 #2 O1 10 3 7 0 124.011 -3.141 0.024 -0.067 0.353
O1 C1 #2 N1 7 3 10 0 124.011 -3.141 0.007 -0.041 0.771
N1 C1 #2 N2 10 3 10 0 115.815 0.892 0.024 0.056 1.050
N2 C1 #2 N1 10 3 10 0 115.815 0.892 0.004 0.009 1.050
O1 C1 #2 N2 7 3 10 0 120.171 -6.981 0.007 -0.092 0.771
N2 C1 #2 O1 10 3 7 0 120.171 -6.981 0.004 -0.025 0.353
C1 N2 #4 C2 3 10 3 0 126.366 6.092 0.004 -0.013 -0.219
C2 N2 #4 C1 3 10 3 0 126.366 6.092 0.001 -0.005 -0.219
C1 N2 #4 H2 3 10 28 0 116.669 -3.608 0.004 -0.005 0.137
H2 N2 #4 C1 28 10 3 0 116.669 -3.608 -0.007 0.004 0.066
C2 N2 #4 H2 3 10 28 0 116.929 -3.348 0.001 -0.002 0.137
H2 N2 #4 C2 28 10 3 0 116.929 -3.348 -0.007 0.004 0.066
N2 C2 #5 O2 10 3 7 0 122.332 -4.820 0.001 -0.006 0.353
O2 C2 #5 N2 7 3 10 0 122.332 -4.820 0.004 -0.033 0.771
N2 C2 #5 C3 10 3 2 1 114.799 3.078 0.001 0.006 0.600
C3 C2 #5 N2 2 3 10 1 114.799 3.078 0.006 0.014 0.298
O2 C2 #5 C3 7 3 2 1 122.867 0.244 0.004 0.002 0.794
C3 C2 #5 O2 2 3 7 1 122.867 0.244 0.006 0.001 0.214
C2 C3 #7 F1 3 2 11 1 117.707 4.831 0.006 0.022 0.300
F1 C3 #7 C2 11 2 3 1 117.707 4.831 -0.005 -0.017 0.300
C2 C3 #7 C4 3 2 2 2 119.820 8.523 0.006 0.014 0.112
C4 C3 #7 C2 2 2 3 2 119.820 8.523 -0.001 -0.003 0.155
F1 C3 #7 C4 11 2 2 0 122.472 3.372 -0.005 -0.012 0.300
C4 C3 #7 F1 2 2 11 0 122.472 3.372 -0.001 -0.002 0.300
N1 C4 #9 C3 10 2 2 0 121.786 0.958 0.023 0.016 0.300
C3 C4 #9 N1 2 2 10 0 121.786 0.958 -0.001 -0.001 0.300
N1 C4 #9 H4 10 2 5 0 118.194 3.335 0.023 0.057 0.300
H4 C4 #9 N1 5 2 10 0 118.194 3.335 0.002 0.001 0.100
C3 C4 #9 H4 2 2 5 0 120.020 -0.984 -0.001 0.000 0.207
H4 C4 #9 C3 5 2 2 0 120.020 -0.984 0.002 -0.001 0.157
N1 C5 #10 C6 10 1 1 0 112.889 2.929 0.027 0.067 0.338
C6 C5 #10 N1 1 1 10 0 112.889 2.929 0.019 0.027 0.187
N1 C5 #10 O3 10 1 6 0 110.621 2.053 0.027 0.041 0.300
O3 C5 #10 N1 6 1 10 0 110.621 2.053 0.022 0.035 0.300
N1 C5 #10 H5 10 1 5 0 108.198 0.552 0.027 0.010 0.261
H5 C5 #10 N1 5 1 10 0 108.198 0.552 0.003 0.000 0.043
C6 C5 #10 O3 1 1 6 0 106.862 -1.271 0.019 -0.011 0.173
O3 C5 #10 C6 6 1 1 0 106.862 -1.271 0.022 -0.030 0.417
C6 C5 #10 H5 1 1 5 0 110.294 -0.255 0.019 -0.003 0.227
H5 C5 #10 C6 5 1 1 0 110.294 -0.255 0.003 0.000 0.070
O3 C5 #10 H5 6 1 5 0 107.872 -0.705 0.022 -0.017 0.436
H5 C5 #10 O3 5 1 6 0 107.872 -0.705 0.003 0.000 0.013
C5 C6 #11 C7 1 1 1 0 102.890 -6.718 0.019 -0.067 0.206
C7 C6 #11 C5 1 1 1 0 102.890 -6.718 0.000 -0.001 0.206
C5 C6 #11 H61 1 1 5 0 114.544 3.995 0.019 0.044 0.227
H61 C6 #11 C5 5 1 1 0 114.544 3.995 0.001 0.001 0.070
C5 C6 #11 H62 1 1 5 0 109.310 -1.239 0.019 -0.014 0.227
H62 C6 #11 C5 5 1 1 0 109.310 -1.239 0.004 -0.001 0.070
C7 C6 #11 H61 1 1 5 0 113.137 2.588 0.000 0.000 0.227
H61 C6 #11 C7 5 1 1 0 113.137 2.588 0.001 0.000 0.070
C7 C6 #11 H62 1 1 5 0 108.988 -1.561 0.000 0.000 0.227
H62 C6 #11 C7 5 1 1 0 108.988 -1.561 0.004 -0.001 0.070
H61 C6 #11 H62 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
H62 C6 #11 H61 5 1 5 0 107.808 -1.028 0.004 -0.001 0.115
C6 C7 #12 C8 1 1 1 0 101.669 -7.939 0.000 -0.001 0.206
C8 C7 #12 C6 1 1 1 0 101.669 -7.939 0.002 -0.010 0.206
C6 C7 #12 H71 1 1 5 0 109.839 -0.710 0.000 0.000 0.227
H71 C7 #12 C6 5 1 1 0 109.839 -0.710 0.003 0.000 0.070
C6 C7 #12 H72 1 1 5 0 113.634 3.085 0.000 0.001 0.227
H72 C7 #12 C6 5 1 1 0 113.634 3.085 0.000 0.000 0.070
C8 C7 #12 H71 1 1 5 0 110.172 -0.377 0.002 -0.001 0.227
H71 C7 #12 C8 5 1 1 0 110.172 -0.377 0.003 0.000 0.070
C8 C7 #12 H72 1 1 5 0 113.007 2.458 0.002 0.003 0.227
H72 C7 #12 C8 5 1 1 0 113.007 2.458 0.000 0.000 0.070
H71 C7 #12 H72 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H72 C7 #12 H71 5 1 5 0 108.386 -0.450 0.000 0.000 0.115
C7 C8 #13 O3 1 1 6 0 106.250 -1.883 0.002 -0.002 0.173
O3 C8 #13 C7 6 1 1 0 106.250 -1.883 0.015 -0.030 0.417
C7 C8 #13 H81 1 1 5 0 112.704 2.155 0.002 0.003 0.227
H81 C8 #13 C7 5 1 1 0 112.704 2.155 0.000 0.000 0.070
C7 C8 #13 H82 1 1 5 0 111.362 0.813 0.002 0.001 0.227
H82 C8 #13 C7 5 1 1 0 111.362 0.813 0.002 0.000 0.070
O3 C8 #13 H81 6 1 5 0 109.700 1.123 0.015 0.019 0.436
H81 C8 #13 O3 5 1 6 0 109.700 1.123 0.000 0.000 0.013
O3 C8 #13 H82 6 1 5 0 107.989 -0.588 0.015 -0.010 0.436
H82 C8 #13 O3 5 1 6 0 107.989 -0.588 0.002 0.000 0.013
H81 C8 #13 H82 5 1 5 0 108.710 -0.126 0.000 0.000 0.115
H82 C8 #13 H81 5 1 5 0 108.710 -0.126 0.002 0.000 0.115
C5 O3 #14 C8 1 6 1 0 108.497 1.571 0.022 0.027 0.309
C8 O3 #14 C5 1 6 1 0 108.497 1.571 0.015 0.019 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0613
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C5 #10 3 10 2 1 -1.703 -0.001 -0.020
C1 N1 C5 C4 #9 3 10 1 2 1.627 -0.001 -0.020
C4 N1 C5 C1 #2 2 10 1 3 -1.712 -0.001 -0.020
N1 C1 O1 N2 #4 10 3 7 10 -0.541 0.001 0.113
N1 C1 N2 O1 #3 10 3 10 7 0.498 0.001 0.113
O1 C1 N2 N1 #1 7 3 10 10 -0.519 0.001 0.113
C1 N2 C2 H2 #15 3 10 3 28 2.045 -0.003 -0.030
C1 N2 H2 C2 #5 3 10 28 3 -1.842 -0.002 -0.030
C2 N2 H2 C1 #2 3 10 28 3 1.847 -0.002 -0.030
N2 C2 O2 C3 #7 10 3 7 2 -0.370 0.000 0.116
N2 C2 C3 O2 #6 10 3 2 7 0.344 0.000 0.116
O2 C2 C3 N2 #4 7 3 2 10 -0.372 0.000 0.116
C2 C3 F1 C4 #9 3 2 11 2 -0.287 0.000 0.020
C2 C3 C4 F1 #8 3 2 2 11 0.292 0.000 0.020
F1 C3 C4 C2 #5 11 2 2 3 -0.301 0.000 0.020
N1 C4 C3 H4 #16 10 2 2 5 0.253 0.000 0.020
N1 C4 H4 C3 #7 10 2 5 2 -0.244 0.000 0.020
C3 C4 H4 N1 #1 2 2 5 10 0.249 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0077
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 N2 #4 C2 10 3 10 3 0 -2.092 0.008 0.000 6.000 0.000
N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.804 0.000 0.000 3.495 1.291
N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.217 0.000 0.000 12.000 0.000
N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.871 0.000 0.000 12.000 0.000
N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.452 0.214 0.000 0.000 0.300
N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.753 0.271 0.000 0.000 0.427
N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.835 0.260 0.000 0.000 0.427
N1 C5 #10 O3 #14 C8 10 1 6 1 0 121.976 0.199 0.000 0.000 0.200
C1 N1 #1 C4 #9 C3 3 10 2 2 0 -0.809 0.001 0.000 6.000 0.000
C1 N1 #1 C4 #9 H4 3 10 2 5 0 179.479 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #10 C6 3 10 1 1 0 -78.483 0.256 -1.027 0.694 0.948
C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.828 0.210 0.000 0.000 1.000
C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.867 -1.148 -2.099 1.363 0.021
C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.056 -0.001 0.776 -0.585 -0.145
C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.537 0.004 0.000 6.000 0.000
O1 C1 #2 N1 #1 C4 7 3 10 2 0 -177.767 0.009 0.000 6.000 0.000
O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.326 -0.466 -0.319 6.294 -0.147
O1 C1 #2 N2 #4 C2 7 3 10 3 0 177.332 -0.002 0.776 -0.585 -0.145
O1 C1 #2 N2 #4 H2 7 3 10 28 0 -0.380 0.981 1.435 4.975 -0.454
N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.632 0.005 0.000 6.000 0.000
N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.725 0.000 0.000 6.000 0.000
N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.814 0.000 0.000 2.500 0.000
N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.516 0.475 0.095 1.583 0.380
C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.925 0.000 0.000 12.000 0.000
O2 C2 #5 N2 #4 H2 7 3 10 28 0 -0.349 0.981 1.435 4.975 -0.454
O2 C2 #5 C3 #7 F1 7 3 2 11 1 -0.596 0.000 0.000 2.500 0.000
O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.074 0.001 0.362 1.978 0.000
C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.244 0.001 -0.287 7.142 0.120
C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.803 0.003 0.000 6.000 0.000
F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.422 0.001 0.000 12.000 0.000
C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.600 0.222 0.000 0.000 0.300
C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.089 0.224 0.000 0.000 0.300
C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.049 0.238 0.000 0.000 0.300
C5 N1 #1 C4 #9 H4 1 10 2 5 0 1.484 0.004 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 1 1 1 1 5 -34.994 0.369 0.144 -0.547 1.126
C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.676 -0.175 0.639 -0.630 0.264
C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.730 0.014 0.639 -0.630 0.264
C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.647 -0.391 0.000 0.243 -0.596
C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.746 0.543 0.571 0.319 0.570
C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.927 0.959 0.571 0.319 0.570
C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.274 -0.595 0.000 0.243 -0.596
C6 C7 #12 C8 #13 O3 1 1 1 6 5 35.611 0.019 0.000 0.000 0.054
C6 C7 #12 C8 #13 H81 1 1 1 5 0 155.781 0.015 0.639 -0.630 0.264
C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.739 -0.175 0.639 -0.630 0.264
C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.380 0.036 0.000 0.000 0.054
C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.380 0.013 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.132 0.012 0.639 -0.630 0.264
C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.951 -0.173 0.639 -0.630 0.264
C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.864 0.953 0.571 0.319 0.570
O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.585 0.435 -0.654 1.072 0.279
O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.333 0.913 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.816 0.740 -0.654 1.072 0.279
O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.781 0.213 -0.654 1.072 0.279
H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.415 -1.034 0.284 -1.386 0.314
H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.666 0.230 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.463 -0.323 0.284 -1.386 0.314
H61 C6 #11 C7 #12 H72 5 1 1 5 0 79.131 -1.096 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H71 5 1 1 5 0 -162.380 -0.058 0.284 -1.386 0.314
H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.786 -0.269 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.354 -0.222 0.284 -1.386 0.314
H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.835 -0.062 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.050 -1.104 0.284 -1.386 0.314
H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.431 -0.257 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.4849
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.119 16.716 38.074 -21.358 -98.837 0.002
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #1 2.796 2.105 3.377 -1.273 -25.267 3.938 0.070
C2 #5 O1 #3 3.542 -0.052 0.147 -0.199 -24.329 3.776 0.066
O2 #6 N1 #1 4.022 -0.058 0.025 -0.083 21.806 3.717 0.070
O2 #6 C1 #2 3.556 -0.054 0.140 -0.194 -27.161 3.776 0.066
C3 #7 C1 #2 2.813 2.894 4.405 -1.511 9.839 4.095 0.067
C3 #7 O1 #3 4.041 -0.058 0.041 -0.099 -7.584 3.916 0.061
F1 #8 N1 #1 3.619 -0.055 0.046 -0.101 4.761 3.568 0.055
F1 #8 N2 #4 3.617 -0.055 0.046 -0.101 4.975 3.568 0.055
F1 #8 O2 #6 2.769 0.140 0.564 -0.424 7.528 3.287 0.070
C4 #9 O1 #3 3.562 -0.027 0.199 -0.226 1.611 3.916 0.061
C4 #9 N2 #4 2.713 3.826 5.638 -1.812 1.811 4.055 0.068
C4 #9 O2 #6 3.553 -0.024 0.205 -0.230 1.615 3.916 0.061
C5 #10 O1 #3 2.753 1.346 2.324 -0.978 -29.380 3.747 0.067
C5 #10 N2 #4 3.671 -0.056 0.157 -0.212 -19.024 3.914 0.070
C5 #10 C2 #5 4.258 -0.058 0.027 -0.084 27.525 3.961 0.068
C5 #10 C3 #7 3.716 -0.032 0.211 -0.243 6.287 4.075 0.067
C6 #11 C1 #2 3.167 0.408 0.987 -0.579 0.000 3.961 0.068
C6 #11 O1 #3 3.219 0.072 0.430 -0.357 0.000 3.747 0.067
C6 #11 N2 #4 4.384 -0.050 0.016 -0.066 0.000 3.914 0.070
C6 #11 C3 #7 4.563 -0.048 0.015 -0.063 0.000 4.075 0.067
C6 #11 C4 #9 3.419 0.149 0.566 -0.417 0.000 4.075 0.067
C7 #12 N1 #1 3.237 0.219 0.699 -0.480 0.000 3.914 0.070
C7 #12 C1 #2 4.259 -0.058 0.026 -0.084 0.000 3.961 0.068
C7 #12 C4 #9 3.627 -0.001 0.283 -0.284 0.000 4.075 0.067
C8 #13 N1 #1 3.391 0.054 0.409 -0.355 -9.506 3.914 0.070
C8 #13 C4 #9 3.637 -0.006 0.273 -0.279 -1.034 4.075 0.067
O3 #14 C1 #2 3.646 -0.063 0.113 -0.176 -26.038 3.799 0.067
O3 #14 C3 #7 4.064 -0.060 0.042 -0.102 -7.409 3.936 0.063
O3 #14 C4 #9 2.742 2.332 3.624 -1.292 2.048 3.936 0.063
H2 #15 O1 #3 2.448 -0.019 0.018 -0.037 -21.024 2.443 0.019
H2 #15 O2 #6 2.486 -0.019 0.015 -0.034 -20.710 2.443 0.019
H2 #15 C3 #7 3.314 -0.031 0.044 -0.074 4.490 3.403 0.031
H4 #16 C1 #2 3.388 -0.020 0.066 -0.087 7.498 3.633 0.027
H4 #16 N2 #4 3.797 -0.026 0.013 -0.039 -6.345 3.563 0.030
H4 #16 C2 #5 3.423 -0.023 0.058 -0.081 6.621 3.633 0.027
H4 #16 F1 #8 2.605 0.019 0.212 -0.192 -2.104 2.981 0.040
H4 #16 C5 #10 2.685 0.468 0.842 -0.374 7.924 3.599 0.028
H4 #16 C6 #11 3.545 -0.028 0.034 -0.062 0.000 3.599 0.028
H4 #16 C7 #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028
H4 #16 C8 #13 3.065 0.041 0.201 -0.160 4.478 3.599 0.028
H4 #16 O3 #14 2.362 1.059 1.701 -0.642 -11.563 3.325 0.035
H5 #17 C1 #2 2.584 0.815 1.312 -0.496 0.000 3.633 0.027
H5 #17 O1 #3 2.516 0.415 0.818 -0.403 0.000 3.280 0.036
H5 #17 C4 #9 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H5 #17 C7 #12 3.253 -0.009 0.099 -0.108 0.000 3.599 0.028
H5 #17 C8 #13 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H61 #18 N1 #1 2.622 0.589 1.021 -0.432 0.000 3.563 0.030
H61 #18 C1 #2 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H61 #18 O1 #3 2.896 0.007 0.170 -0.163 0.000 3.280 0.036
H61 #18 C4 #9 3.559 -0.020 0.055 -0.075 0.000 3.793 0.025
H61 #18 C8 #13 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #18 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #18 H5 #17 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022
H62 #19 N1 #1 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030
H62 #19 C1 #2 3.848 -0.025 0.013 -0.038 0.000 3.633 0.027
H62 #19 O1 #3 3.578 -0.029 0.012 -0.041 0.000 3.280 0.036
H62 #19 C8 #13 2.738 0.362 0.692 -0.330 0.000 3.599 0.028
H62 #19 O3 #14 2.901 0.019 0.190 -0.172 0.000 3.325 0.035
H62 #19 H5 #17 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H71 #20 N1 #1 3.159 0.002 0.133 -0.130 0.000 3.563 0.030
H71 #20 C4 #9 3.194 0.050 0.200 -0.150 0.000 3.793 0.025
H71 #20 C5 #10 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H71 #20 O3 #14 2.782 0.084 0.309 -0.225 0.000 3.325 0.035
H71 #20 H4 #16 2.866 -0.021 0.034 -0.054 0.000 2.970 0.022
H71 #20 H61 #18 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H71 #20 H62 #19 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H72 #21 C5 #10 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H72 #21 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035
H72 #21 H61 #18 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H72 #21 H62 #19 2.411 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 C4 #9 3.872 -0.024 0.019 -0.043 0.000 3.793 0.025
H81 #22 C5 #10 3.209 -0.002 0.117 -0.119 0.000 3.599 0.028
H81 #22 C6 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H81 #22 H4 #16 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #22 H71 #20 2.410 0.099 0.266 -0.167 0.000 2.970 0.022
H81 #22 H72 #21 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H82 #23 C5 #10 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H82 #23 C6 #11 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #23 H62 #19 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H82 #23 H71 #20 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #23 H72 #21 2.439 0.078 0.233 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,4-DINITROBENZOIC ACID 981051406
New Structure Name/Conformational Index: BIPJUF10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 COO O1 #8 OC=O
O2 #9 O=CO N1 #10 NO2 O3 #11 O2N O4 #12 O2N
N2 #13 NO2 O5 #14 O2N O6 #15 O2N H1 #16 HOCO
H31 #17 HC H51 #18 HC H61 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 6
O2 #9 7 N1 #10 45 O3 #11 32 O4 #12 32
N2 #13 45 O5 #14 32 O6 #15 32 H1 #16 24
H31 #17 5 H51 #18 5 H61 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 N1 #10 0.000 O3 #11 0.000 O4 #12 0.000
N2 #13 0.000 O5 #14 0.000 O6 #15 0.000 H1 #16 0.000
H31 #17 0.000 H51 #18 0.000 H61 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.086 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.634 O1 #8 -0.650
O2 #9 -0.570 N1 #10 0.907 O3 #11 -0.520 O4 #12 -0.520
N2 #13 0.907 O5 #14 -0.520 O6 #15 -0.520 H1 #16 0.500
H31 #17 0.150 H51 #18 0.150 H61 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.27499
Bond Stretching 2.67381
Angle Bending 9.34392
Out-of-Plane Bending 0.30314
Stretch-Bend 1.30502
Bond Torsion
Rotatable Bonds 9.63328
Ring Bonds 0.25408
Total Torsion 9.88736
Nonbonded
vdW Repulsion 52.60288
vdW Attraction -24.82271
Net vdW 27.78016
Electrostatic -18.01842
RMS gradient = 3.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573
C1 #1 C6 #6 37 37 0 1.403 1.374 0.029 0.321 5.573
C1 #1 C7 #7 37 3 1 1.474 1.457 0.017 0.093 4.488
C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.330 5.573
C2 #2 N1 #10 37 45 0 1.450 1.431 0.019 0.116 4.705
C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.267 5.573
C3 #3 H31 #17 37 5 0 1.090 1.084 0.006 0.012 5.306
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.331 5.573
C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.470 4.705
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.264 5.573
C5 #5 H51 #18 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 H61 #19 37 5 0 1.091 1.084 0.007 0.016 5.306
C7 #7 O1 #8 3 6 0 1.340 1.355 -0.015 0.092 5.801
C7 #7 O2 #9 3 7 0 1.214 1.222 -0.008 0.055 12.950
O1 #8 H1 #16 6 24 0 0.983 0.981 0.002 0.001 7.403
N1 #10 O3 #11 45 32 0 1.237 1.233 0.004 0.013 9.420
N1 #10 O4 #12 45 32 0 1.238 1.233 0.005 0.015 9.420
N2 #13 O5 #14 45 32 0 1.238 1.233 0.005 0.016 9.420
N2 #13 O6 #15 45 32 0 1.238 1.233 0.005 0.016 9.420
TOTAL BOND STRAIN ENERGY = 2.6738
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 119.977 -1.070 0.017 0.669
C2 C1 #1 C7 37 37 3 1 123.865 114.475 9.390 1.441 0.798
C6 C1 #1 C7 37 37 3 1 117.220 114.475 2.745 0.129 0.798
C1 C2 #2 C3 37 37 37 0 121.629 119.977 1.652 0.040 0.669
C1 C2 #2 N1 37 37 45 0 120.688 112.337 8.351 1.604 1.114
C3 C2 #2 N1 37 37 45 0 117.595 112.337 5.258 0.650 1.114
C2 C3 #3 C4 37 37 37 0 118.609 119.977 -1.368 0.028 0.669
C2 C3 #3 H31 37 37 5 0 120.193 120.571 -0.378 0.002 0.563
C4 C3 #3 H31 37 37 5 0 121.193 120.571 0.622 0.005 0.563
C3 C4 #4 C5 37 37 37 0 120.631 119.977 0.654 0.006 0.669
C3 C4 #4 N2 37 37 45 0 119.705 112.337 7.368 1.258 1.114
C5 C4 #4 N2 37 37 45 0 119.660 112.337 7.323 1.243 1.114
C4 C5 #5 C6 37 37 37 0 119.811 119.977 -0.166 0.000 0.669
C4 C5 #5 H51 37 37 5 0 121.228 120.571 0.657 0.005 0.563
C6 C5 #5 H51 37 37 5 0 118.961 120.571 -1.610 0.032 0.563
C1 C6 #6 C5 37 37 37 0 120.391 119.977 0.414 0.003 0.669
C1 C6 #6 H61 37 37 5 0 120.138 120.571 -0.433 0.002 0.563
C5 C6 #6 H61 37 37 5 0 119.468 120.571 -1.103 0.015 0.563
C1 C7 #7 O1 37 3 6 1 111.264 102.881 8.383 1.172 0.808
C1 C7 #7 O2 37 3 7 1 125.639 119.968 5.671 0.497 0.734
O1 C7 #7 O2 6 3 7 0 122.869 124.425 -1.556 0.062 1.155
C7 O1 #8 H1 3 6 24 0 105.105 111.948 -6.843 0.627 0.583
C2 N1 #10 O3 37 45 32 0 116.877 117.857 -0.980 0.028 1.298
C2 N1 #10 O4 37 45 32 0 117.001 117.857 -0.856 0.021 1.298
O3 N1 #10 O4 32 45 32 0 126.029 128.036 -2.007 0.131 1.467
C4 N2 #13 O5 37 45 32 0 117.456 117.857 -0.401 0.005 1.298
C4 N2 #13 O6 37 45 32 0 117.627 117.857 -0.230 0.002 1.298
O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467
TOTAL ANGLE STRAIN ENERGY = 9.3439
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.907 -1.070 0.025 0.027 -0.411
C6 C1 #1 C2 37 37 37 0 118.907 -1.070 0.029 0.032 -0.411
C2 C1 #1 C7 37 37 3 1 123.865 9.390 0.025 0.126 0.217
C7 C1 #1 C2 3 37 37 1 123.865 9.390 0.017 0.073 0.179
C6 C1 #1 C7 37 37 3 1 117.220 2.745 0.029 0.044 0.217
C7 C1 #1 C6 3 37 37 1 117.220 2.745 0.017 0.021 0.179
C1 C2 #2 C3 37 37 37 0 121.629 1.652 0.025 -0.042 -0.411
C3 C2 #2 C1 37 37 37 0 121.629 1.652 0.030 -0.050 -0.411
C1 C2 #2 N1 37 37 45 0 120.688 8.351 0.025 0.155 0.300
N1 C2 #2 C1 45 37 37 0 120.688 8.351 0.019 0.119 0.300
C3 C2 #2 N1 37 37 45 0 117.595 5.258 0.030 0.117 0.300
N1 C2 #2 C3 45 37 37 0 117.595 5.258 0.019 0.075 0.300
C2 C3 #3 C4 37 37 37 0 118.609 -1.368 0.030 0.042 -0.411
C4 C3 #3 C2 37 37 37 0 118.609 -1.368 0.027 0.037 -0.411
C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.030 -0.007 0.250
H31 C3 #3 C2 5 37 37 0 120.193 -0.378 0.006 -0.001 0.279
C4 C3 #3 H31 37 37 5 0 121.193 0.622 0.027 0.010 0.250
H31 C3 #3 C4 5 37 37 0 121.193 0.622 0.006 0.002 0.279
C3 C4 #4 C5 37 37 37 0 120.631 0.654 0.027 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.631 0.654 0.030 -0.020 -0.411
C3 C4 #4 N2 37 37 45 0 119.705 7.368 0.027 0.147 0.300
N2 C4 #4 C3 45 37 37 0 119.705 7.368 0.039 0.215 0.300
C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.163 0.300
N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.214 0.300
C4 C5 #5 C6 37 37 37 0 119.811 -0.166 0.030 0.005 -0.411
C6 C5 #5 C4 37 37 37 0 119.811 -0.166 0.026 0.005 -0.411
C4 C5 #5 H51 37 37 5 0 121.228 0.657 0.030 0.012 0.250
H51 C5 #5 C4 5 37 37 0 121.228 0.657 0.006 0.003 0.279
C6 C5 #5 H51 37 37 5 0 118.961 -1.610 0.026 -0.027 0.250
H51 C5 #5 C6 5 37 37 0 118.961 -1.610 0.006 -0.007 0.279
C1 C6 #6 C5 37 37 37 0 120.391 0.414 0.029 -0.012 -0.411
C5 C6 #6 C1 37 37 37 0 120.391 0.414 0.026 -0.011 -0.411
C1 C6 #6 H61 37 37 5 0 120.138 -0.433 0.029 -0.008 0.250
H61 C6 #6 C1 5 37 37 0 120.138 -0.433 0.007 -0.002 0.279
C5 C6 #6 H61 37 37 5 0 119.468 -1.103 0.026 -0.018 0.250
H61 C6 #6 C5 5 37 37 0 119.468 -1.103 0.007 -0.005 0.279
C1 C7 #7 O1 37 3 6 2 111.264 8.383 0.017 0.064 0.175
O1 C7 #7 C1 6 3 37 2 111.264 8.383 -0.015 -0.108 0.350
C1 C7 #7 O2 37 3 7 2 125.639 5.671 0.017 0.002 0.007
O2 C7 #7 C1 7 3 37 2 125.639 5.671 -0.008 -0.077 0.707
O1 C7 #7 O2 6 3 7 0 122.869 -1.556 -0.015 0.028 0.494
O2 C7 #7 O1 7 3 6 0 122.869 -1.556 -0.008 0.017 0.578
C7 O1 #8 H1 3 6 24 0 105.105 -6.843 -0.015 0.054 0.215
H1 O1 #8 C7 24 6 3 0 105.105 -6.843 0.002 -0.002 0.064
C2 N1 #10 O3 37 45 32 0 116.877 -0.980 0.019 -0.014 0.300
O3 N1 #10 C2 32 45 37 0 116.877 -0.980 0.004 -0.003 0.300
C2 N1 #10 O4 37 45 32 0 117.001 -0.856 0.019 -0.012 0.300
O4 N1 #10 C2 32 45 37 0 117.001 -0.856 0.005 -0.003 0.300
O3 N1 #10 O4 32 45 32 0 126.029 -2.007 0.004 -0.007 0.300
O4 N1 #10 O3 32 45 32 0 126.029 -2.007 0.005 -0.007 0.300
C4 N2 #13 O5 37 45 32 0 117.456 -0.401 0.039 -0.012 0.300
O5 N2 #13 C4 32 45 37 0 117.456 -0.401 0.005 -0.001 0.300
C4 N2 #13 O6 37 45 32 0 117.627 -0.230 0.039 -0.007 0.300
O6 N2 #13 C4 32 45 37 0 117.627 -0.230 0.005 -0.001 0.300
O5 N2 #13 O6 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
O6 N2 #13 O5 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3050
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #7 37 37 37 3 -0.861 0.000 0.027
C2 C1 C7 C6 #6 37 37 3 37 0.908 0.000 0.027
C6 C1 C7 C2 #2 37 37 3 37 -0.848 0.000 0.027
C1 C2 C3 N1 #10 37 37 37 45 -3.015 0.007 0.035
C1 C2 N1 C3 #3 37 37 45 37 2.986 0.007 0.035
C3 C2 N1 C1 #1 37 37 45 37 -2.897 0.006 0.035
C2 C3 C4 H31 #17 37 37 37 5 -0.663 0.000 0.015
C2 C3 H31 C4 #4 37 37 5 37 0.674 0.000 0.015
C4 C3 H31 C2 #2 37 37 5 37 -0.681 0.000 0.015
C3 C4 C5 N2 #13 37 37 37 45 -0.547 0.000 0.035
C3 C4 N2 C5 #5 37 37 45 37 0.542 0.000 0.035
C5 C4 N2 C3 #3 37 37 45 37 -0.541 0.000 0.035
C4 C5 C6 H51 #18 37 37 37 5 0.082 0.000 0.015
C4 C5 H51 C6 #6 37 37 5 37 -0.084 0.000 0.015
C6 C5 H51 C4 #4 37 37 5 37 0.082 0.000 0.015
C1 C6 C5 H61 #19 37 37 37 5 -0.558 0.000 0.015
C1 C6 H61 C5 #5 37 37 5 37 0.556 0.000 0.015
C5 C6 H61 C1 #1 37 37 5 37 -0.552 0.000 0.015
C1 C7 O1 O2 #9 37 3 6 7 4.375 0.053 0.127
C1 C7 O2 O1 #8 37 3 7 6 -5.018 0.070 0.127
O1 C7 O2 C1 #1 6 3 7 37 4.855 0.066 0.127
C2 N1 O3 O4 #12 37 45 32 32 -2.933 0.028 0.150
C2 N1 O4 O3 #11 37 45 32 32 2.936 0.028 0.150
O3 N1 O4 C2 #2 32 45 32 37 -3.235 0.034 0.150
C4 N2 O5 O6 #15 37 45 32 32 0.000 0.000 0.150
C4 N2 O6 O5 #14 37 45 32 32 0.000 0.000 0.150
O5 N2 O6 C4 #4 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3031
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.777 0.001 0.000 7.000 0.000
C1 C2 #2 C3 #3 H31 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.677 1.128 0.000 1.800 0.000
C1 C2 #2 N1 #10 O4 37 37 45 32 0 -55.615 1.226 0.000 1.800 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.275 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H51 37 37 37 5 0 179.631 0.000 0.000 7.000 0.000
C1 C7 #7 O1 #8 H1 37 3 6 24 2 -179.362 0.000 0.000 3.892 -0.094
C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.404 0.004 0.000 7.000 0.000
C2 C1 #1 C6 #6 H61 37 37 37 5 0 -179.241 0.001 0.000 7.000 0.000
C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.655 0.740 0.000 1.743 0.000
C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.731 0.752 0.000 2.256 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.392 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.763 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.671 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.292 0.016 0.000 7.000 0.000
C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.692 1.228 0.000 1.800 0.000
C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.016 1.322 0.000 1.800 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000
C3 C4 #4 C5 #5 H51 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000
C3 C4 #4 N2 #13 O5 37 37 45 32 0 -3.692 0.007 0.000 1.800 0.000
C3 C4 #4 N2 #13 O6 37 37 45 32 0 176.347 0.007 0.000 1.800 0.000
C4 C3 #3 C2 #2 N1 37 37 37 45 0 -175.820 0.037 0.000 7.000 0.000
C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.634 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H31 37 37 37 5 0 -178.832 0.003 0.000 7.000 0.000
C5 C4 #4 N2 #13 O5 37 37 45 32 0 175.685 0.010 0.000 1.800 0.000
C5 C4 #4 N2 #13 O6 37 37 45 32 0 -4.276 0.010 0.000 1.800 0.000
C5 C6 #6 C1 #1 C7 37 37 37 3 0 -177.627 0.012 0.000 7.000 0.000
C6 C1 #1 C2 #2 N1 37 37 37 45 0 174.822 0.057 0.000 7.000 0.000
C6 C1 #1 C7 #7 O1 37 37 3 6 1 138.324 0.771 0.000 1.743 0.000
C6 C1 #1 C7 #7 O2 37 37 3 7 1 -36.290 0.790 0.000 2.256 0.000
C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.991 0.000 0.000 7.000 0.000
C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.215 0.082 0.000 7.000 0.000
C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.728 0.006 0.000 7.000 0.000
O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.573 1.641 1.662 6.152 -0.058
N1 C2 #2 C3 #3 H31 45 37 37 5 0 3.413 0.025 0.000 7.000 0.000
N2 C4 #4 C3 #3 H31 45 37 37 5 0 0.538 0.001 0.000 7.000 0.000
N2 C4 #4 C5 #5 H51 45 37 37 5 0 0.087 0.000 0.000 7.000 0.000
H51 C5 #5 C6 #6 H61 5 37 37 5 0 0.272 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.8874
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.395 27.780 52.603 -24.823 -18.018 9.633
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.808 3.782 5.580 -1.798 0.999 4.193 0.068
C5 #5 C2 #2 2.788 4.056 5.937 -1.881 -1.751 4.193 0.068
C6 #6 C3 #3 2.813 3.712 5.487 -1.776 1.957 4.193 0.068
C7 #7 C3 #3 3.820 -0.050 0.161 -0.211 -6.119 4.095 0.067
C7 #7 C4 #4 4.280 -0.062 0.038 -0.100 6.464 4.095 0.067
C7 #7 C5 #5 3.755 -0.037 0.198 -0.235 -6.222 4.095 0.067
O1 #8 C2 #2 2.866 1.413 2.388 -0.975 -7.383 3.936 0.063
O1 #8 C3 #3 4.213 -0.054 0.026 -0.080 7.595 3.936 0.063
O1 #8 C6 #6 3.495 0.002 0.274 -0.272 6.849 3.936 0.063
O2 #9 C2 #2 3.600 -0.036 0.174 -0.211 -5.172 3.916 0.061
O2 #9 C5 #5 4.301 -0.048 0.018 -0.066 6.525 3.916 0.061
O2 #9 C6 #6 2.919 1.028 1.844 -0.816 7.173 3.916 0.061
N1 #10 C4 #4 3.722 -0.024 0.242 -0.266 7.965 4.115 0.069
N1 #10 C5 #5 4.235 -0.067 0.048 -0.115 -10.543 4.115 0.069
N1 #10 C6 #6 3.748 -0.032 0.223 -0.255 -8.921 4.115 0.069
N1 #10 C7 #7 2.963 1.302 2.286 -0.984 47.513 4.006 0.070
N1 #10 O1 #8 2.777 1.616 2.708 -1.093 -69.242 3.827 0.069
N1 #10 O2 #9 4.049 -0.059 0.030 -0.089 -41.885 3.805 0.067
O3 #11 C1 #1 3.421 0.054 0.384 -0.331 -3.216 3.955 0.064
O3 #11 C3 #3 2.879 1.457 2.459 -1.003 6.632 3.955 0.064
O3 #11 C4 #4 4.229 -0.056 0.027 -0.083 -5.368 3.955 0.064
O3 #11 C7 #7 3.900 -0.067 0.053 -0.120 -27.704 3.823 0.068
O3 #11 O1 #8 3.381 -0.063 0.162 -0.225 32.710 3.590 0.076
O4 #12 C1 #1 2.931 1.168 2.062 -0.894 -3.744 3.955 0.064
O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.703 3.955 0.064
O4 #12 C4 #4 4.538 -0.041 0.011 -0.052 -5.006 3.955 0.064
O4 #12 C6 #6 4.235 -0.056 0.027 -0.082 6.045 3.955 0.064
O4 #12 C7 #7 3.021 0.497 1.125 -0.628 -35.633 3.823 0.068
O4 #12 O1 #8 2.938 0.297 0.856 -0.560 37.564 3.590 0.076
O4 #12 O2 #9 3.859 -0.063 0.027 -0.089 25.182 3.559 0.076
N2 #13 C1 #1 4.278 -0.065 0.042 -0.107 5.999 4.115 0.069
N2 #13 C2 #2 3.760 -0.035 0.214 -0.249 7.885 4.115 0.069
N2 #13 C6 #6 3.769 -0.037 0.208 -0.246 -8.873 4.115 0.069
O5 #14 C2 #2 4.139 -0.060 0.036 -0.095 -5.482 3.955 0.064
O5 #14 C3 #3 2.738 2.562 3.944 -1.381 6.968 3.955 0.064
O5 #14 C5 #5 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
O6 #15 C3 #3 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O6 #15 C5 #5 2.742 2.519 3.886 -1.367 6.957 3.955 0.064
O6 #15 C6 #6 4.141 -0.060 0.036 -0.095 6.180 3.955 0.064
H1 #16 C1 #1 3.152 -0.021 0.082 -0.103 3.352 3.403 0.031
H1 #16 O2 #9 2.258 -0.012 0.051 -0.064 -30.754 2.443 0.019
H1 #16 N1 #10 3.602 -0.028 0.012 -0.040 41.235 3.321 0.034
H31 #17 C1 #1 3.429 -0.008 0.087 -0.095 0.926 3.793 0.025
H31 #17 C5 #5 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H31 #17 C6 #6 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H31 #17 N1 #10 2.646 0.696 1.153 -0.457 12.567 3.667 0.028
H31 #17 O3 #11 2.728 0.164 0.435 -0.271 -9.325 3.368 0.034
H31 #17 O4 #12 3.579 -0.031 0.016 -0.046 -7.137 3.368 0.034
H31 #17 N2 #13 2.715 0.510 0.898 -0.388 12.254 3.667 0.028
H31 #17 O5 #14 2.452 0.778 1.314 -0.536 -10.351 3.368 0.034
H51 #18 C1 #1 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025
H51 #18 C2 #2 3.878 -0.024 0.019 -0.043 1.687 3.793 0.025
H51 #18 C3 #3 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025
H51 #18 N2 #13 2.718 0.503 0.888 -0.385 12.241 3.667 0.028
H51 #18 O6 #15 2.459 0.754 1.282 -0.528 -10.325 3.368 0.034
H61 #19 C2 #2 3.406 -0.005 0.094 -0.099 1.438 3.793 0.025
H61 #19 C3 #3 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H61 #19 C4 #4 3.411 -0.006 0.092 -0.098 1.435 3.793 0.025
H61 #19 C7 #7 2.651 0.605 1.026 -0.422 8.767 3.633 0.027
H61 #19 O2 #9 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036
H61 #19 H51 #18 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-BIPYRIDINIUM DICHLORIDE 981051406
New Structure Name/Conformational Index: BIPYCL01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C1 #2 CB C2 #3 CB C3 #4 CB
C4 #5 CB C5 #6 CB N2 #7 NPD+ C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
H1 #13 HPD+ H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HPD+ H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C1 #2 37 C2 #3 37 C3 #4 37
C4 #5 37 C5 #6 37 N2 #7 58 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
H1 #13 36 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 36 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N2 #7 1.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C1 #2 0.361 C2 #3 -0.150 C3 #4 -0.150
C4 #5 -0.150 C5 #6 0.211 N2 #7 -0.179 C6 #8 0.361
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.211
H1 #13 0.457 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.457 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 148.41424
Bond Stretching 3.00063
Angle Bending 2.45222
Out-of-Plane Bending 0.00900
Stretch-Bend 0.74523
Bond Torsion
Rotatable Bonds 3.57444
Ring Bonds 0.08913
Total Torsion 3.66357
Nonbonded
vdW Repulsion 46.92014
vdW Attraction -21.31228
Net vdW 25.60786
Electrostatic 112.93574
RMS gradient = 3.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 58 37 0 1.356 1.326 0.030 0.447 7.432
N1 #1 C5 #6 58 37 0 1.348 1.326 0.022 0.240 7.432
N1 #1 H1 #13 58 36 0 1.023 1.019 0.004 0.009 6.610
C1 #2 C2 #3 37 37 0 1.402 1.374 0.028 0.300 5.573
C1 #2 C6 #8 37 37 1 1.467 1.436 0.031 0.331 5.178
C2 #3 C3 #4 37 37 0 1.393 1.374 0.019 0.138 5.573
C2 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #4 C4 #5 37 37 0 1.389 1.374 0.015 0.088 5.573
C3 #4 H3 #15 37 5 0 1.092 1.084 0.008 0.024 5.306
C4 #5 C5 #6 37 37 0 1.386 1.374 0.012 0.059 5.573
C4 #5 H4 #16 37 5 0 1.090 1.084 0.006 0.014 5.306
C5 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
N2 #7 C6 #8 58 37 0 1.356 1.326 0.030 0.449 7.432
N2 #7 C10 #12 58 37 0 1.348 1.326 0.022 0.239 7.432
N2 #7 H6 #18 58 36 0 1.023 1.019 0.004 0.009 6.610
C6 #8 C7 #9 37 37 0 1.402 1.374 0.028 0.299 5.573
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.138 5.573
C7 #9 H7 #19 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #10 C9 #11 37 37 0 1.389 1.374 0.015 0.088 5.573
C8 #10 H8 #20 37 5 0 1.092 1.084 0.008 0.024 5.306
C9 #11 C10 #12 37 37 0 1.386 1.374 0.012 0.060 5.573
C9 #11 H9 #21 37 5 0 1.090 1.084 0.006 0.014 5.306
C10 #12 H10 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 3.0006
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 122.710 -0.032 0.000 0.996
C1 N1 #1 H1 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C5 N1 #1 H1 37 58 36 0 116.300 118.713 -2.413 0.084 0.650
N1 C1 #2 C2 58 37 37 0 118.581 120.052 -1.471 0.049 1.014
N1 C1 #2 C6 58 37 37 1 116.964 112.251 4.713 0.531 1.127
C2 C1 #2 C6 37 37 37 1 124.455 122.227 2.228 0.093 0.864
C1 C2 #3 C3 37 37 37 0 119.682 119.977 -0.295 0.001 0.669
C1 C2 #3 H2 37 37 5 0 122.099 120.571 1.528 0.028 0.563
C3 C2 #3 H2 37 37 5 0 118.186 120.571 -2.385 0.071 0.563
C2 C3 #4 C4 37 37 37 0 119.742 119.977 -0.235 0.001 0.669
C2 C3 #4 H3 37 37 5 0 120.523 120.571 -0.048 0.000 0.563
C4 C3 #4 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C3 C4 #5 C5 37 37 37 0 119.176 119.977 -0.801 0.009 0.669
C3 C4 #5 H4 37 37 5 0 120.329 120.571 -0.242 0.001 0.563
C5 C4 #5 H4 37 37 5 0 120.494 120.571 -0.077 0.000 0.563
N1 C5 #6 C4 58 37 37 0 120.140 120.052 0.088 0.000 1.014
N1 C5 #6 H5 58 37 5 0 117.147 113.316 3.831 0.219 0.699
C4 C5 #6 H5 37 37 5 0 122.713 120.571 2.142 0.056 0.563
C6 N2 #7 C10 37 58 37 0 122.675 122.710 -0.035 0.000 0.996
C6 N2 #7 H6 37 58 36 0 121.020 118.713 2.307 0.075 0.650
C10 N2 #7 H6 37 58 36 0 116.303 118.713 -2.410 0.084 0.650
C1 C6 #8 N2 37 37 58 1 116.964 112.251 4.713 0.531 1.127
C1 C6 #8 C7 37 37 37 1 124.453 122.227 2.226 0.092 0.864
N2 C6 #8 C7 58 37 37 0 118.583 120.052 -1.469 0.048 1.014
C6 C7 #9 C8 37 37 37 0 119.680 119.977 -0.297 0.001 0.669
C6 C7 #9 H7 37 37 5 0 122.097 120.571 1.526 0.028 0.563
C8 C7 #9 H7 37 37 5 0 118.189 120.571 -2.382 0.071 0.563
C7 C8 #10 C9 37 37 37 0 119.745 119.977 -0.232 0.001 0.669
C7 C8 #10 H8 37 37 5 0 120.522 120.571 -0.049 0.000 0.563
C9 C8 #10 H8 37 37 5 0 119.728 120.571 -0.843 0.009 0.563
C8 C9 #11 C10 37 37 37 0 119.173 119.977 -0.804 0.010 0.669
C8 C9 #11 H9 37 37 5 0 120.333 120.571 -0.238 0.001 0.563
C10 C9 #11 H9 37 37 5 0 120.493 120.571 -0.078 0.000 0.563
N2 C10 #12 C9 58 37 37 0 120.143 120.052 0.091 0.000 1.014
N2 C10 #12 H10 58 37 5 0 117.142 113.316 3.826 0.218 0.699
C9 C10 #12 H10 37 37 5 0 122.715 120.571 2.144 0.056 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4522
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C5 37 58 37 0 122.678 -0.032 0.030 -0.001 0.300
C5 N1 #1 C1 37 58 37 0 122.678 -0.032 0.022 -0.001 0.300
C1 N1 #1 H1 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H1 N1 #1 C1 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C5 N1 #1 H1 37 58 36 0 116.300 -2.413 0.022 -0.039 0.300
H1 N1 #1 C5 36 58 37 0 116.300 -2.413 0.004 -0.003 0.100
N1 C1 #2 C2 58 37 37 0 118.581 -1.471 0.030 -0.033 0.300
C2 C1 #2 N1 37 37 58 0 118.581 -1.471 0.028 -0.031 0.300
N1 C1 #2 C6 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C6 C1 #2 N1 37 37 58 1 116.964 4.713 0.031 0.109 0.300
C2 C1 #2 C6 37 37 37 1 124.455 2.228 0.028 0.047 0.300
C6 C1 #2 C2 37 37 37 1 124.455 2.228 0.031 0.052 0.300
C1 C2 #3 C3 37 37 37 0 119.682 -0.295 0.028 0.009 -0.411
C3 C2 #3 C1 37 37 37 0 119.682 -0.295 0.019 0.006 -0.411
C1 C2 #3 H2 37 37 5 0 122.099 1.528 0.028 0.027 0.250
H2 C2 #3 C1 5 37 37 0 122.099 1.528 0.005 0.006 0.279
C3 C2 #3 H2 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250
H2 C2 #3 C3 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279
C2 C3 #4 C4 37 37 37 0 119.742 -0.235 0.019 0.005 -0.411
C4 C3 #4 C2 37 37 37 0 119.742 -0.235 0.015 0.004 -0.411
C2 C3 #4 H3 37 37 5 0 120.523 -0.048 0.019 -0.001 0.250
H3 C3 #4 C2 5 37 37 0 120.523 -0.048 0.008 0.000 0.279
C4 C3 #4 H3 37 37 5 0 119.730 -0.841 0.015 -0.008 0.250
H3 C3 #4 C4 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279
C3 C4 #5 C5 37 37 37 0 119.176 -0.801 0.015 0.012 -0.411
C5 C4 #5 C3 37 37 37 0 119.176 -0.801 0.012 0.010 -0.411
C3 C4 #5 H4 37 37 5 0 120.329 -0.242 0.015 -0.002 0.250
H4 C4 #5 C3 5 37 37 0 120.329 -0.242 0.006 -0.001 0.279
C5 C4 #5 H4 37 37 5 0 120.494 -0.077 0.012 -0.001 0.250
H4 C4 #5 C5 5 37 37 0 120.494 -0.077 0.006 0.000 0.279
N1 C5 #6 C4 58 37 37 0 120.140 0.088 0.022 0.001 0.300
C4 C5 #6 N1 37 37 58 0 120.140 0.088 0.012 0.001 0.300
N1 C5 #6 H5 58 37 5 0 117.147 3.831 0.022 0.062 0.300
H5 C5 #6 N1 5 37 58 0 117.147 3.831 0.003 0.003 0.100
C4 C5 #6 H5 37 37 5 0 122.713 2.142 0.012 0.017 0.250
H5 C5 #6 C4 5 37 37 0 122.713 2.142 0.003 0.005 0.279
C6 N2 #7 C10 37 58 37 0 122.675 -0.035 0.030 -0.001 0.300
C10 N2 #7 C6 37 58 37 0 122.675 -0.035 0.022 -0.001 0.300
C6 N2 #7 H6 37 58 36 0 121.020 2.307 0.030 0.052 0.300
H6 N2 #7 C6 36 58 37 0 121.020 2.307 0.004 0.003 0.100
C10 N2 #7 H6 37 58 36 0 116.303 -2.410 0.022 -0.039 0.300
H6 N2 #7 C10 36 58 37 0 116.303 -2.410 0.004 -0.003 0.100
C1 C6 #8 N2 37 37 58 1 116.964 4.713 0.031 0.109 0.300
N2 C6 #8 C1 58 37 37 1 116.964 4.713 0.030 0.106 0.300
C1 C6 #8 C7 37 37 37 1 124.453 2.226 0.031 0.052 0.300
C7 C6 #8 C1 37 37 37 1 124.453 2.226 0.028 0.047 0.300
N2 C6 #8 C7 58 37 37 0 118.583 -1.469 0.030 -0.033 0.300
C7 C6 #8 N2 37 37 58 0 118.583 -1.469 0.028 -0.031 0.300
C6 C7 #9 C8 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411
C8 C7 #9 C6 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411
C6 C7 #9 H7 37 37 5 0 122.097 1.526 0.028 0.027 0.250
H7 C7 #9 C6 5 37 37 0 122.097 1.526 0.005 0.006 0.279
C8 C7 #9 H7 37 37 5 0 118.189 -2.382 0.019 -0.028 0.250
H7 C7 #9 C8 5 37 37 0 118.189 -2.382 0.005 -0.009 0.279
C7 C8 #10 C9 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411
C9 C8 #10 C7 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411
C7 C8 #10 H8 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250
H8 C8 #10 C7 5 37 37 0 120.522 -0.049 0.008 0.000 0.279
C9 C8 #10 H8 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250
H8 C8 #10 C9 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279
C8 C9 #11 C10 37 37 37 0 119.173 -0.804 0.015 0.012 -0.411
C10 C9 #11 C8 37 37 37 0 119.173 -0.804 0.012 0.010 -0.411
C8 C9 #11 H9 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250
H9 C9 #11 C8 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279
C10 C9 #11 H9 37 37 5 0 120.493 -0.078 0.012 -0.001 0.250
H9 C9 #11 C10 5 37 37 0 120.493 -0.078 0.006 0.000 0.279
N2 C10 #12 C9 58 37 37 0 120.143 0.091 0.022 0.001 0.300
C9 C10 #12 N2 37 37 58 0 120.143 0.091 0.012 0.001 0.300
N2 C10 #12 H10 58 37 5 0 117.142 3.826 0.022 0.062 0.300
H10 C10 #12 N2 5 37 58 0 117.142 3.826 0.003 0.003 0.100
C9 C10 #12 H10 37 37 5 0 122.715 2.144 0.012 0.017 0.250
H10 C10 #12 C9 5 37 37 0 122.715 2.144 0.003 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7452
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 H1 #13 37 58 37 36 0.478 0.000 0.025
C1 N1 H1 C5 #6 37 58 36 37 -0.469 0.000 0.025
C5 N1 H1 C1 #2 37 58 36 37 0.449 0.000 0.025
N1 C1 C2 C6 #8 58 37 37 37 0.260 0.000 0.035
N1 C1 C6 C2 #3 58 37 37 37 -0.256 0.000 0.035
C2 C1 C6 N1 #1 37 37 37 58 0.277 0.000 0.035
C1 C2 C3 H2 #14 37 37 37 5 1.829 0.001 0.015
C1 C2 H2 C3 #4 37 37 5 37 -1.875 0.001 0.015
C3 C2 H2 C1 #2 37 37 5 37 1.802 0.001 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.686 0.000 0.015
C2 C3 H3 C4 #5 37 37 5 37 -0.691 0.000 0.015
C4 C3 H3 C2 #3 37 37 5 37 0.686 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.422 0.000 0.015
C3 C4 H4 C5 #6 37 37 5 37 -0.427 0.000 0.015
C5 C4 H4 C3 #4 37 37 5 37 0.428 0.000 0.015
N1 C5 C4 H5 #17 58 37 37 5 0.000 0.000 0.035
N1 C5 H5 C4 #5 58 37 5 37 0.000 0.000 0.035
C4 C5 H5 N1 #1 37 37 5 58 0.000 0.000 0.035
C6 N2 C10 H6 #18 37 58 37 36 0.493 0.000 0.025
C6 N2 H6 C10 #12 37 58 36 37 -0.484 0.000 0.025
C10 N2 H6 C6 #8 37 58 36 37 0.463 0.000 0.025
C1 C6 N2 C7 #9 37 37 58 37 0.265 0.000 0.035
C1 C6 C7 N2 #7 37 37 37 58 -0.287 0.000 0.035
N2 C6 C7 C1 #2 58 37 37 37 0.269 0.000 0.035
C6 C7 C8 H7 #19 37 37 37 5 1.820 0.001 0.015
C6 C7 H7 C8 #10 37 37 5 37 -1.866 0.001 0.015
C8 C7 H7 C6 #8 37 37 5 37 1.794 0.001 0.015
C7 C8 C9 H8 #20 37 37 37 5 0.689 0.000 0.015
C7 C8 H8 C9 #11 37 37 5 37 -0.695 0.000 0.015
C9 C8 H8 C7 #9 37 37 5 37 0.689 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.429 0.000 0.015
C8 C9 H9 C10 #12 37 37 5 37 -0.434 0.000 0.015
C10 C9 H9 C8 #10 37 37 5 37 0.434 0.000 0.015
N2 C10 C9 H10 #22 58 37 37 5 0.000 0.000 0.035
N2 C10 H10 C9 #11 58 37 5 37 0.000 0.000 0.035
C9 C10 H10 N2 #7 37 37 5 58 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0090
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 C2 #3 C3 58 37 37 37 0 0.328 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.513 0.013 0.000 7.000 0.000
N1 C1 #2 C6 #8 N2 58 37 37 58 1 -138.370 0.883 0.000 2.000 0.000
N1 C1 #2 C6 #8 C7 58 37 37 37 1 41.952 0.894 0.000 2.000 0.000
N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.293 0.000 0.000 7.000 0.000
N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.803 0.000 0.000 7.000 0.000
C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.086 0.000 0.000 6.000 0.000
C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.971 0.000 0.000 6.000 0.000
C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.126 0.000 0.000 7.000 0.000
C1 C2 #3 C3 #4 H3 37 37 37 5 0 -179.330 0.001 0.000 7.000 0.000
C1 C6 #8 N2 #7 C10 37 37 58 37 0 -179.941 0.000 0.000 6.000 0.000
C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.634 0.001 0.000 6.000 0.000
C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.162 0.010 0.000 7.000 0.000
C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.226 0.000 0.000 6.000 0.000
C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.941 0.893 0.000 2.000 0.000
C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.738 0.905 0.000 2.000 0.000
C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.987 0.000 0.000 7.000 0.000
C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000
C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.800 0.010 0.000 7.000 0.000
C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.381 0.001 0.000 6.000 0.000
C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.934 0.000 0.000 6.000 0.000
C5 C4 #5 C3 #4 H3 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000
N2 C6 #8 C7 #9 C8 58 37 37 37 0 0.341 0.000 0.000 7.000 0.000
N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.511 0.013 0.000 7.000 0.000
N2 C10 #12 C9 #11 C8 58 37 37 37 0 0.286 0.000 0.000 7.000 0.000
N2 C10 #12 C9 #11 H9 58 37 37 5 0 179.789 0.000 0.000 7.000 0.000
C6 C1 #2 N1 #1 H1 37 37 58 36 0 0.624 0.001 0.000 6.000 0.000
C6 C1 #2 C2 #3 H2 37 37 37 5 0 2.172 0.010 0.000 7.000 0.000
C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.072 0.000 0.000 6.000 0.000
C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.972 0.000 0.000 6.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -179.331 0.001 0.000 7.000 0.000
C7 C6 #8 N2 #7 C10 37 37 58 37 0 -0.243 0.000 0.000 6.000 0.000
C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.804 0.010 0.000 7.000 0.000
C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.378 0.001 0.000 6.000 0.000
C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.025 0.002 0.000 7.000 0.000
H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.562 0.001 0.000 6.000 0.000
H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.404 0.004 0.000 7.000 0.000
H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.484 0.000 0.000 7.000 0.000
H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.578 0.001 0.000 6.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.395 0.004 0.000 7.000 0.000
H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H9 C9 #11 C10 #12 H10 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6636
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
142.118 25.608 46.920 -21.312 112.936 3.574
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C4 #5 C1 #2 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C5 #6 C2 #3 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
N2 #7 N1 #1 3.518 -0.066 0.127 -0.193 2.237 3.679 0.072
N2 #7 C2 #3 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
N2 #7 C3 #4 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C6 #8 C3 #4 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C6 #8 C4 #5 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C6 #8 C5 #6 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C7 #9 N1 #1 2.997 0.933 1.733 -0.800 2.195 3.975 0.064
C7 #9 C2 #3 3.738 -0.004 0.283 -0.287 1.479 4.193 0.068
C7 #9 C5 #6 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C8 #10 N1 #1 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064
C8 #10 C1 #2 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068
C8 #10 N2 #7 2.741 2.671 4.087 -1.416 2.396 3.975 0.064
C9 #11 C1 #2 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068
C9 #11 C6 #8 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068
C10 #12 C1 #2 3.676 0.026 0.345 -0.319 5.091 4.193 0.068
C10 #12 C2 #3 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068
C10 #12 C7 #9 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068
H1 #13 C2 #3 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H1 #13 C4 #5 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H1 #13 C6 #8 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H1 #13 C7 #9 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H2 #14 N1 #1 3.373 -0.033 0.038 -0.070 -1.953 3.409 0.033
H2 #14 C4 #5 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H2 #14 C5 #6 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H2 #14 N2 #7 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H2 #14 C6 #8 2.826 0.418 0.748 -0.330 4.690 3.793 0.025
H2 #14 C7 #9 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H2 #14 C10 #12 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025
H3 #15 C1 #2 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H3 #15 C5 #6 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H3 #15 H2 #14 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H4 #16 N1 #1 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H4 #16 C1 #2 3.866 -0.024 0.019 -0.043 4.591 3.793 0.025
H4 #16 C2 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #16 H3 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #17 C1 #2 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H5 #17 C2 #3 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H5 #17 C3 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #17 H1 #13 2.298 0.074 0.223 -0.150 7.272 2.792 0.021
H5 #17 H4 #16 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
H6 #18 C1 #2 2.584 0.413 0.785 -0.372 15.597 3.403 0.031
H6 #18 C2 #3 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031
H6 #18 C7 #9 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031
H6 #18 C9 #11 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031
H6 #18 H2 #14 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H7 #19 N1 #1 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033
H7 #19 C1 #2 2.826 0.418 0.748 -0.331 4.690 3.793 0.025
H7 #19 C2 #3 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025
H7 #19 C5 #6 4.063 -0.021 0.010 -0.031 2.555 3.793 0.025
H7 #19 N2 #7 3.373 -0.033 0.037 -0.070 -1.953 3.409 0.033
H7 #19 C9 #11 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H7 #19 C10 #12 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025
H7 #19 H1 #13 2.456 0.006 0.103 -0.097 9.083 2.792 0.021
H8 #20 C6 #8 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025
H8 #20 C10 #12 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H9 #21 N2 #7 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033
H9 #21 C6 #8 3.866 -0.024 0.019 -0.043 4.592 3.793 0.025
H9 #21 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #22 C6 #8 3.329 0.009 0.124 -0.115 3.992 3.793 0.025
H10 #22 C7 #9 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025
H10 #22 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H10 #22 H6 #18 2.298 0.074 0.224 -0.150 7.272 2.792 0.021
H10 #22 H9 #21 2.527 0.033 0.156 -0.123 2.174 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE 981051406
New Structure Name/Conformational Index: BITNAT10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 1 2
EXOCYCLIC MULT BOND 6 5
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5A C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 C5B N1 #7 N5B C7 #8 C5A
S1 #9 STHI N2 #10 NPYL C8 #11 C5A C9 #12 C5B
C10 #13 C5B N3 #14 N5A C11 #15 CR C12 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 63 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 64 N1 #7 66 C7 #8 63
S1 #9 44 N2 #10 39 C8 #11 63 C9 #12 64
C10 #13 64 N3 #14 65 C11 #15 1 C12 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000
S1 #9 0.000 N2 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 N3 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.040 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.227 N1 #7 -0.565 C7 #8 0.302
S1 #9 -0.080 N2 #10 0.646 C8 #11 -0.332 C9 #12 -0.150
C10 #13 0.108 N3 #14 -0.707 C11 #15 0.181 C12 #16 0.180
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.11955
Bond Stretching 3.00418
Angle Bending 5.17011
Out-of-Plane Bending 0.00000
Stretch-Bend -0.56407
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 43.09663
vdW Attraction -24.03284
Net vdW 19.06380
Electrostatic 38.44553
RMS gradient = 2.88E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 63 37 0 1.405 1.372 0.033 0.439 6.095
C1 #1 C6 #6 63 64 0 1.397 1.377 0.020 0.206 7.118
C1 #1 S1 #9 63 44 0 1.722 1.717 0.005 0.008 3.589
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.226 5.573
C2 #2 H1 #17 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.391 1.374 0.017 0.117 5.573
C3 #3 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.236 5.573
C4 #4 H3 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #5 C6 #6 37 64 0 1.410 1.379 0.031 0.394 6.161
C5 #5 H4 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #6 N1 #7 64 66 0 1.385 1.369 0.016 0.084 4.456
N1 #7 C7 #8 66 63 0 1.317 1.313 0.004 0.009 8.326
C7 #8 S1 #9 63 44 0 1.706 1.717 -0.011 0.034 3.589
C7 #8 N2 #10 63 39 1 1.406 1.369 0.037 0.564 6.137
N2 #10 C8 #11 39 63 0 1.390 1.364 0.026 0.284 6.301
N2 #10 N3 #14 39 65 0 1.364 1.339 0.025 0.228 5.513
C8 #11 C9 #12 63 64 0 1.378 1.377 0.001 0.001 7.118
C8 #11 C12 #16 63 1 0 1.484 1.471 0.013 0.055 4.481
C9 #12 C10 #13 64 64 0 1.407 1.418 -0.011 0.042 4.313
C9 #12 H5 #21 64 5 0 1.081 1.080 0.001 0.001 5.506
C10 #13 N3 #14 64 65 0 1.335 1.335 0.000 0.000 8.258
C10 #13 C11 #15 64 1 0 1.483 1.469 0.014 0.058 4.518
C11 #15 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H7 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #15 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #16 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #16 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C12 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.0042
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 122.881 -0.975 0.014 0.679
C2 C1 #1 S1 37 63 44 0 129.140 133.930 -4.790 0.397 0.764
C6 C1 #1 S1 64 63 44 0 108.954 108.480 0.474 0.004 0.853
C1 C2 #2 C3 63 37 37 0 118.244 111.243 7.001 0.488 0.478
C1 C2 #2 H1 63 37 5 0 120.942 121.238 -0.296 0.001 0.702
C3 C2 #2 H1 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C2 C3 #3 C4 37 37 37 0 120.861 119.977 0.884 0.011 0.669
C2 C3 #3 H2 37 37 5 0 119.450 120.571 -1.121 0.016 0.563
C4 C3 #3 H2 37 37 5 0 119.689 120.571 -0.882 0.010 0.563
C3 C4 #4 C5 37 37 37 0 120.439 119.977 0.462 0.003 0.669
C3 C4 #4 H3 37 37 5 0 119.953 120.571 -0.618 0.005 0.563
C5 C4 #4 H3 37 37 5 0 119.609 120.571 -0.962 0.012 0.563
C4 C5 #5 C6 37 37 64 0 119.844 112.567 7.277 0.466 0.423
C4 C5 #5 H4 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C5 #5 H4 64 37 5 0 119.539 121.446 -1.907 0.042 0.523
C1 C6 #6 C5 63 64 37 0 118.707 117.966 0.741 0.011 0.906
C1 C6 #6 N1 63 64 66 0 115.434 111.621 3.813 0.322 1.038
C5 C6 #6 N1 37 64 66 0 125.859 130.337 -4.478 0.383 0.845
C6 N1 #7 C7 64 66 63 0 109.230 103.779 5.451 0.756 1.206
N1 C7 #8 S1 66 63 44 0 116.603 114.516 2.087 0.080 0.854
N1 C7 #8 N2 66 63 39 1 123.437 120.834 2.603 0.160 1.095
S1 C7 #8 N2 44 63 39 1 119.960 114.126 5.834 0.819 1.144
C1 S1 #9 C7 63 44 63 0 89.779 88.495 1.284 0.070 1.962
C7 N2 #10 C8 63 39 63 1 129.167 128.078 1.089 0.023 0.887
C7 N2 #10 N3 63 39 65 1 119.799 117.990 1.809 0.081 1.146
C8 N2 #10 N3 63 39 65 0 111.034 112.087 -1.053 0.031 1.284
N2 C8 #11 C9 39 63 64 0 106.480 107.255 -0.775 0.011 0.813
N2 C8 #11 C12 39 63 1 0 123.746 121.832 1.914 0.074 0.935
C9 C8 #11 C12 64 63 1 0 129.774 131.378 -1.604 0.042 0.737
C8 C9 #12 C10 63 64 64 0 105.368 108.239 -2.871 0.160 0.866
C8 C9 #12 H5 63 64 5 0 126.779 126.170 0.609 0.004 0.501
C10 C9 #12 H5 64 64 5 0 127.852 127.405 0.447 0.002 0.546
C9 C10 #13 N3 64 64 65 0 111.803 113.570 -1.767 0.063 0.916
C9 C10 #13 C11 64 64 1 0 128.090 128.061 0.029 0.000 0.766
N3 C10 #13 C11 65 64 1 0 120.107 120.640 -0.533 0.006 0.963
N2 N3 #14 C10 39 65 64 0 105.314 101.550 3.764 0.526 1.738
C10 C11 #15 H6 64 1 5 0 110.535 110.457 0.078 0.000 0.622
C10 C11 #15 H7 64 1 5 0 110.540 110.457 0.083 0.000 0.622
C10 C11 #15 H8 64 1 5 0 111.146 110.457 0.689 0.006 0.622
H6 C11 #15 H7 5 1 5 0 108.491 108.836 -0.345 0.001 0.516
H6 C11 #15 H8 5 1 5 0 108.011 108.836 -0.825 0.008 0.516
H7 C11 #15 H8 5 1 5 0 108.017 108.836 -0.819 0.008 0.516
C8 C12 #16 H9 63 1 5 0 110.990 110.467 0.523 0.004 0.621
C8 C12 #16 H10 63 1 5 0 110.633 110.467 0.166 0.000 0.621
C8 C12 #16 H11 63 1 5 0 110.988 110.467 0.521 0.004 0.621
H9 C12 #16 H10 5 1 5 0 107.464 108.836 -1.372 0.021 0.516
H9 C12 #16 H11 5 1 5 0 109.175 108.836 0.339 0.001 0.516
H10 C12 #16 H11 5 1 5 0 107.458 108.836 -1.378 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1701
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 63 64 0 121.906 -0.975 0.033 0.004 -0.045
C6 C1 #1 C2 64 63 37 0 121.906 -0.975 0.020 -0.025 0.497
C2 C1 #1 S1 37 63 44 0 129.140 -4.790 0.033 -0.118 0.300
S1 C1 #1 C2 44 63 37 0 129.140 -4.790 0.005 -0.033 0.500
C6 C1 #1 S1 64 63 44 0 108.954 0.474 0.020 0.010 0.426
S1 C1 #1 C6 44 63 64 0 108.954 0.474 0.005 0.004 0.581
C1 C2 #2 C3 63 37 37 0 118.244 7.001 0.033 -0.124 -0.215
C3 C2 #2 C1 37 37 63 0 118.244 7.001 0.024 -0.074 -0.173
C1 C2 #2 H1 63 37 5 0 120.942 -0.296 0.033 -0.011 0.434
H1 C2 #2 C1 5 37 63 0 120.942 -0.296 0.002 0.000 0.216
C3 C2 #2 H1 37 37 5 0 120.814 0.243 0.024 0.004 0.250
H1 C2 #2 C3 5 37 37 0 120.814 0.243 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 120.861 0.884 0.024 -0.022 -0.411
C4 C3 #3 C2 37 37 37 0 120.861 0.884 0.017 -0.016 -0.411
C2 C3 #3 H2 37 37 5 0 119.450 -1.121 0.024 -0.017 0.250
H2 C3 #3 C2 5 37 37 0 119.450 -1.121 0.004 -0.003 0.279
C4 C3 #3 H2 37 37 5 0 119.689 -0.882 0.017 -0.010 0.250
H2 C3 #3 C4 5 37 37 0 119.689 -0.882 0.004 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.439 0.462 0.017 -0.008 -0.411
C5 C4 #4 C3 37 37 37 0 120.439 0.462 0.025 -0.012 -0.411
C3 C4 #4 H3 37 37 5 0 119.953 -0.618 0.017 -0.007 0.250
H3 C4 #4 C3 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279
C5 C4 #4 H3 37 37 5 0 119.609 -0.962 0.025 -0.015 0.250
H3 C4 #4 C5 5 37 37 0 119.609 -0.962 0.004 -0.002 0.279
C4 C5 #5 C6 37 37 64 0 119.844 7.277 0.025 -0.104 -0.229
C6 C5 #5 C4 64 37 37 0 119.844 7.277 0.031 -0.129 -0.229
C4 C5 #5 H4 37 37 5 0 120.617 0.046 0.025 0.001 0.250
H4 C5 #5 C4 5 37 37 0 120.617 0.046 0.001 0.000 0.279
C6 C5 #5 H4 64 37 5 0 119.539 -1.907 0.031 -0.054 0.364
H4 C5 #5 C6 5 37 64 0 119.539 -1.907 0.001 -0.001 0.167
C1 C6 #6 C5 63 64 37 0 118.707 0.741 0.020 0.011 0.299
C5 C6 #6 C1 37 64 63 0 118.707 0.741 0.031 0.003 0.059
C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.034 0.171
N1 C6 #6 C1 66 64 63 0 115.434 3.813 0.016 0.012 0.078
C5 C6 #6 N1 37 64 66 0 125.859 -4.478 0.031 -0.104 0.300
N1 C6 #6 C5 66 64 37 0 125.859 -4.478 0.016 -0.055 0.300
C6 N1 #7 C7 64 66 63 0 109.230 5.451 0.016 -0.039 -0.173
C7 N1 #7 C6 63 66 64 0 109.230 5.451 0.004 0.011 0.213
N1 C7 #8 S1 66 63 44 0 116.603 2.087 0.004 0.007 0.365
S1 C7 #8 N1 44 63 66 0 116.603 2.087 -0.011 -0.032 0.542
N1 C7 #8 N2 66 63 39 1 123.437 2.603 0.004 0.008 0.300
N2 C7 #8 N1 39 63 66 1 123.437 2.603 0.037 0.073 0.300
S1 C7 #8 N2 44 63 39 1 119.960 5.834 -0.011 -0.083 0.500
N2 C7 #8 S1 39 63 44 1 119.960 5.834 0.037 0.163 0.300
C1 S1 #9 C7 63 44 63 0 89.779 1.284 0.005 0.010 0.591
C7 S1 #9 C1 63 44 63 0 89.779 1.284 -0.011 -0.022 0.591
C7 N2 #10 C8 63 39 63 1 129.167 1.089 0.037 0.030 0.300
C8 N2 #10 C7 63 39 63 1 129.167 1.089 0.026 0.021 0.300
C7 N2 #10 N3 63 39 65 1 119.799 1.809 0.037 0.051 0.300
N3 N2 #10 C7 65 39 63 1 119.799 1.809 0.025 0.033 0.300
C8 N2 #10 N3 63 39 65 0 111.034 -1.053 0.026 -0.050 0.741
N3 N2 #10 C8 65 39 63 0 111.034 -1.053 0.025 -0.033 0.506
N2 C8 #11 C9 39 63 64 0 106.480 -0.775 0.026 -0.021 0.422
C9 C8 #11 N2 64 63 39 0 106.480 -0.775 0.001 -0.001 0.409
N2 C8 #11 C12 39 63 1 0 123.746 1.914 0.026 0.037 0.300
C12 C8 #11 N2 1 63 39 0 123.746 1.914 0.013 0.019 0.300
C9 C8 #11 C12 64 63 1 0 129.774 -1.604 0.001 -0.002 0.300
C12 C8 #11 C9 1 63 64 0 129.774 -1.604 0.013 -0.016 0.300
C8 C9 #12 C10 63 64 64 0 105.368 -2.871 0.001 -0.002 0.206
C10 C9 #12 C8 64 64 63 0 105.368 -2.871 -0.011 0.002 0.030
C8 C9 #12 H5 63 64 5 0 126.779 0.609 0.001 0.001 0.345
H5 C9 #12 C8 5 64 63 0 126.779 0.609 0.001 0.000 0.086
C10 C9 #12 H5 64 64 5 0 127.852 0.447 -0.011 -0.005 0.369
H5 C9 #12 C10 5 64 64 0 127.852 0.447 0.001 0.000 0.085
C9 C10 #13 N3 64 64 65 0 111.803 -1.767 -0.011 0.004 0.079
N3 C10 #13 C9 65 64 64 0 111.803 -1.767 0.000 0.000 0.403
C9 C10 #13 C11 64 64 1 0 128.090 0.029 -0.011 0.000 0.300
C11 C10 #13 C9 1 64 64 0 128.090 0.029 0.014 0.000 0.300
N3 C10 #13 C11 65 64 1 0 120.107 -0.533 0.000 0.000 0.300
C11 C10 #13 N3 1 64 65 0 120.107 -0.533 0.014 -0.005 0.300
N2 N3 #14 C10 39 65 64 0 105.314 3.764 0.025 0.123 0.528
C10 N3 #14 N2 64 65 39 0 105.314 3.764 0.000 0.001 0.644
C10 C11 #15 H6 64 1 5 0 110.535 0.078 0.014 0.001 0.300
H6 C11 #15 C10 5 1 64 0 110.535 0.078 0.002 0.000 0.100
C10 C11 #15 H7 64 1 5 0 110.540 0.083 0.014 0.001 0.300
H7 C11 #15 C10 5 1 64 0 110.540 0.083 0.002 0.000 0.100
C10 C11 #15 H8 64 1 5 0 111.146 0.689 0.014 0.007 0.300
H8 C11 #15 C10 5 1 64 0 111.146 0.689 0.002 0.000 0.100
H6 C11 #15 H7 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H7 C11 #15 H6 5 1 5 0 108.491 -0.345 0.002 0.000 0.115
H6 C11 #15 H8 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H8 C11 #15 H6 5 1 5 0 108.011 -0.825 0.002 0.000 0.115
H7 C11 #15 H8 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
H8 C11 #15 H7 5 1 5 0 108.017 -0.819 0.002 0.000 0.115
C8 C12 #16 H9 63 1 5 0 110.990 0.523 0.013 0.005 0.300
H9 C12 #16 C8 5 1 63 0 110.990 0.523 0.001 0.000 0.100
C8 C12 #16 H10 63 1 5 0 110.633 0.166 0.013 0.002 0.300
H10 C12 #16 C8 5 1 63 0 110.633 0.166 0.002 0.000 0.100
C8 C12 #16 H11 63 1 5 0 110.988 0.521 0.013 0.005 0.300
H11 C12 #16 C8 5 1 63 0 110.988 0.521 0.001 0.000 0.100
H9 C12 #16 H10 5 1 5 0 107.464 -1.372 0.001 -0.001 0.115
H10 C12 #16 H9 5 1 5 0 107.464 -1.372 0.002 -0.001 0.115
H9 C12 #16 H11 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H11 C12 #16 H9 5 1 5 0 109.175 0.339 0.001 0.000 0.115
H10 C12 #16 H11 5 1 5 0 107.458 -1.378 0.002 -0.001 0.115
H11 C12 #16 H10 5 1 5 0 107.458 -1.378 0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5641
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 S1 #9 37 63 64 44 0.000 0.000 0.050
C2 C1 S1 C6 #6 37 63 44 64 0.000 0.000 0.050
C6 C1 S1 C2 #2 64 63 44 37 0.000 0.000 0.050
C1 C2 C3 H1 #17 63 37 37 5 0.000 0.000 0.008
C1 C2 H1 C3 #3 63 37 5 37 0.000 0.000 0.008
C3 C2 H1 C1 #1 37 37 5 63 0.000 0.000 0.008
C2 C3 C4 H2 #18 37 37 37 5 0.000 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H3 #19 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #20 37 37 64 5 0.000 0.000 0.012
C4 C5 H4 C6 #6 37 37 5 64 0.000 0.000 0.012
C6 C5 H4 C4 #4 64 37 5 37 0.000 0.000 0.012
C1 C6 C5 N1 #7 63 64 37 66 0.000 0.000 0.040
C1 C6 N1 C5 #5 63 64 66 37 0.000 0.000 0.040
C5 C6 N1 C1 #1 37 64 66 63 0.000 0.000 0.040
N1 C7 S1 N2 #10 66 63 44 39 0.000 0.000 0.050
N1 C7 N2 S1 #9 66 63 39 44 0.000 0.000 0.050
S1 C7 N2 N1 #7 44 63 39 66 0.000 0.000 0.050
C7 N2 C8 N3 #14 63 39 63 65 0.000 0.000 0.020
C7 N2 N3 C8 #11 63 39 65 63 0.000 0.000 0.020
C8 N2 N3 C7 #8 63 39 65 63 0.000 0.000 0.020
N2 C8 C9 C12 #16 39 63 64 1 0.000 0.000 0.050
N2 C8 C12 C9 #12 39 63 1 64 0.000 0.000 0.050
C9 C8 C12 N2 #10 64 63 1 39 0.000 0.000 0.050
C8 C9 C10 H5 #21 63 64 64 5 0.000 0.000 0.006
C8 C9 H5 C10 #13 63 64 5 64 0.000 0.000 0.006
C10 C9 H5 C8 #11 64 64 5 63 0.000 0.000 0.006
C9 C10 N3 C11 #15 64 64 65 1 0.000 0.000 0.040
C9 C10 C11 N3 #14 64 64 1 65 0.000 0.000 0.040
N3 C10 C11 C9 #12 65 64 1 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 63 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H2 63 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 63 64 37 37 0 0.001 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H4 63 64 37 5 0 179.999 0.000 0.000 7.000 0.000
C1 C6 #6 N1 #7 C7 63 64 66 63 0 0.005 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N1 63 44 63 66 0 0.004 0.000 0.000 7.000 0.000
C1 S1 #9 C7 #8 N2 63 44 63 39 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 63 64 37 0 0.000 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N1 37 63 64 66 0 179.996 0.000 0.000 7.000 0.000
C2 C1 #1 S1 #9 C7 37 63 44 63 0 -179.999 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 63 64 0 0.001 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 S1 37 37 63 44 0 179.999 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 64 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N1 37 37 64 66 0 -179.994 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 S1 37 64 63 44 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #7 C7 37 64 66 63 0 -179.999 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H1 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000
C6 C1 #1 S1 #9 C7 64 63 44 63 0 -0.001 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H3 64 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 S1 64 66 63 44 0 -0.006 0.000 0.000 7.000 0.000
C6 N1 #7 C7 #8 N2 64 66 63 39 0 179.998 0.000 0.000 7.000 0.000
N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.002 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.004 0.000 0.000 7.000 0.000
N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.003 0.000 0.000 6.000 0.000
N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.997 0.000 0.000 6.000 0.000
C7 N2 #10 C8 #11 C9 63 39 63 64 0 180.000 0.000 0.000 4.000 0.000
C7 N2 #10 C8 #11 C12 63 39 63 1 0 0.002 0.000 0.000 4.000 0.000
C7 N2 #10 N3 #14 C10 63 39 65 64 0 180.000 0.000 0.000 4.000 0.000
S1 C1 #1 C2 #2 H1 44 63 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C7 #8 N2 #10 C8 44 63 39 63 1 -179.999 0.000 0.000 6.000 0.000
S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.001 0.000 0.000 6.000 0.000
N2 C8 #11 C9 #12 C10 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000
N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.999 0.000 0.000 7.000 0.000
N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.798 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.997 0.000 0.000 0.000 0.000
N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.801 0.000 0.000 0.000 0.000
N2 N3 #14 C10 #13 C9 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000
N2 N3 #14 C10 #13 C11 39 65 64 1 0 179.998 0.000 0.000 7.000 0.000
C8 N2 #10 N3 #14 C10 63 39 65 64 0 0.000 0.000 0.000 4.000 0.000
C8 C9 #12 C10 #13 N3 63 64 64 65 0 -0.001 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #11 N2 #10 N3 64 63 39 65 0 -0.001 0.000 0.000 4.000 0.000
C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.199 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.006 0.000 0.000 0.000 0.000
C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.201 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.932 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H7 64 64 1 5 0 119.935 0.000 0.000 0.000 0.000
C9 C10 #13 C11 #15 H8 64 64 1 5 0 -0.004 0.000 0.000 0.000 0.000
C10 C9 #12 C8 #11 C12 64 64 63 1 0 179.999 0.000 0.000 7.000 0.000
N3 N2 #10 C8 #11 C12 65 39 63 1 0 -179.999 0.000 0.000 4.000 0.000
N3 C10 #13 C9 #12 H5 65 64 64 5 0 -179.998 0.000 0.000 7.000 0.000
N3 C10 #13 C11 #15 H6 65 64 1 5 0 60.071 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.063 0.000 0.000 0.000 0.000
N3 C10 #13 C11 #15 H8 65 64 1 5 0 179.998 0.000 0.000 0.000 0.000
C11 C10 #13 C9 #12 H5 1 64 64 5 0 0.004 0.000 0.000 7.000 0.000
C12 C8 #11 C9 #12 H5 1 63 64 5 0 -0.004 0.000 0.000 7.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
57.509 19.064 43.097 -24.033 38.446 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.777 4.209 6.137 -1.928 -0.529 4.193 0.068
C5 #5 C2 #2 2.817 3.660 5.420 -1.760 1.954 4.193 0.068
C6 #6 C3 #3 2.805 3.817 5.625 -1.808 -2.973 4.193 0.068
N1 #7 C2 #2 3.668 -0.043 0.163 -0.206 5.681 3.955 0.063
N1 #7 C3 #3 4.186 -0.056 0.030 -0.087 6.647 3.955 0.063
N1 #7 C4 #4 3.738 -0.053 0.129 -0.182 5.576 3.955 0.063
C7 #8 C2 #2 3.819 -0.031 0.218 -0.249 -2.917 4.193 0.068
C7 #8 C3 #3 4.713 -0.048 0.015 -0.063 -3.159 4.193 0.068
C7 #8 C4 #4 4.616 -0.053 0.019 -0.072 -3.225 4.193 0.068
C7 #8 C5 #5 3.562 0.108 0.499 -0.392 -3.125 4.193 0.068
S1 #9 C3 #3 4.067 -0.117 0.259 -0.377 0.726 4.286 0.134
S1 #9 C4 #4 4.483 -0.124 0.075 -0.199 0.879 4.286 0.134
S1 #9 C5 #5 3.892 -0.055 0.446 -0.501 0.758 4.286 0.134
N2 #10 C1 #1 3.796 -0.047 0.178 -0.226 1.672 4.095 0.069
N2 #10 C6 #6 3.557 0.047 0.392 -0.345 10.129 4.095 0.069
C8 #11 C6 #6 4.364 -0.064 0.041 -0.104 -5.668 4.193 0.068
C8 #11 N1 #7 3.009 0.807 1.546 -0.739 15.260 3.955 0.063
C8 #11 S1 #9 4.045 -0.113 0.278 -0.390 1.613 4.286 0.134
C9 #12 N1 #7 4.317 -0.051 0.020 -0.071 6.448 3.955 0.063
C9 #12 C7 #8 3.597 0.078 0.446 -0.368 -3.094 4.193 0.068
C9 #12 S1 #9 4.850 -0.092 0.027 -0.119 0.813 4.286 0.134
C10 #13 N1 #7 4.541 -0.040 0.010 -0.051 -4.408 3.955 0.063
C10 #13 C7 #8 3.482 0.195 0.649 -0.454 2.297 4.193 0.068
C10 #13 S1 #9 4.275 -0.134 0.138 -0.272 -0.662 4.286 0.134
N3 #14 C1 #1 4.461 -0.053 0.020 -0.073 -2.081 4.055 0.068
N3 #14 C6 #6 4.584 -0.047 0.014 -0.061 -11.507 4.055 0.068
N3 #14 N1 #7 3.619 -0.066 0.117 -0.183 27.119 3.767 0.070
N3 #14 S1 #9 2.950 4.009 6.412 -2.403 4.694 4.162 0.130
C11 #15 N2 #10 3.563 -0.017 0.262 -0.279 8.055 3.961 0.070
C11 #15 C8 #11 3.667 -0.017 0.248 -0.265 -4.022 4.075 0.067
C12 #16 C6 #6 4.284 -0.061 0.035 -0.096 3.133 4.075 0.067
C12 #16 N1 #7 2.928 0.709 1.433 -0.724 -11.346 3.795 0.067
C12 #16 C7 #8 3.106 0.835 1.608 -0.773 4.292 4.075 0.067
C12 #16 S1 #9 4.804 -0.082 0.021 -0.103 -0.985 4.180 0.128
C12 #16 C10 #13 3.678 -0.021 0.239 -0.259 1.296 4.075 0.067
C12 #16 N3 #14 3.687 -0.058 0.149 -0.206 -8.479 3.914 0.070
H1 #17 C4 #4 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H1 #17 C5 #5 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H1 #17 C6 #6 3.433 -0.009 0.085 -0.094 2.437 3.793 0.025
H1 #17 S1 #9 3.077 0.375 0.809 -0.434 -0.956 3.929 0.044
H2 #18 C1 #1 3.395 -0.004 0.098 -0.101 0.434 3.793 0.025
H2 #18 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H2 #18 C6 #6 3.894 -0.024 0.018 -0.041 2.870 3.793 0.025
H2 #18 H1 #17 2.490 0.049 0.185 -0.136 2.207 2.970 0.022
H3 #19 C1 #1 3.865 -0.024 0.019 -0.043 0.509 3.793 0.025
H3 #19 C2 #2 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H3 #19 C6 #6 3.415 -0.006 0.091 -0.097 2.450 3.793 0.025
H3 #19 H2 #18 2.473 0.058 0.199 -0.142 2.221 2.970 0.022
H4 #20 C1 #1 3.399 -0.004 0.096 -0.100 0.433 3.793 0.025
H4 #20 C2 #2 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025
H4 #20 C3 #3 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H4 #20 N1 #7 2.762 0.125 0.369 -0.243 -7.510 3.368 0.034
H4 #20 C7 #8 4.023 -0.022 0.011 -0.033 3.694 3.793 0.025
H4 #20 H3 #19 2.489 0.050 0.186 -0.136 2.207 2.970 0.022
H5 #21 N2 #10 3.270 -0.007 0.106 -0.113 7.265 3.633 0.028
H5 #21 N3 #14 3.312 -0.021 0.075 -0.096 -7.854 3.563 0.030
H5 #21 C11 #15 3.001 0.073 0.256 -0.183 2.216 3.599 0.028
H5 #21 C12 #16 2.988 0.081 0.269 -0.188 2.213 3.599 0.028
H6 #22 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H6 #22 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H7 #23 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H7 #23 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030
H8 #24 C8 #11 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025
H8 #24 C9 #12 2.746 0.593 0.989 -0.396 0.000 3.793 0.025
H8 #24 N3 #14 3.350 -0.024 0.065 -0.089 0.000 3.563 0.030
H8 #24 H5 #21 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022
H9 #25 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H9 #25 N1 #7 2.714 0.176 0.449 -0.273 0.000 3.368 0.034
H9 #25 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H9 #25 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H9 #25 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H10 #26 N2 #10 3.426 -0.024 0.060 -0.083 0.000 3.633 0.028
H10 #26 C9 #12 2.752 0.578 0.969 -0.391 0.000 3.793 0.025
H10 #26 H5 #21 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
H11 #27 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H11 #27 N1 #7 2.714 0.176 0.448 -0.273 0.000 3.368 0.034
H11 #27 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025
H11 #27 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028
H11 #27 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 981051406
New Structure Name/Conformational Index: BIYBIU10
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 12
PI PAIR ON SP2-N 11
SUBRING 2 has 8 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C23 #1 CB C24 #2 CB C25 #3 CB C26 #4 CB
C27 #5 CB C28 #6 CB C29 #7 CB C30 #8 CB
C31 #9 CB C32 #10 CB N1 #11 NC=C S1 #12 S
C21 #13 CB C22 #14 CB H25 #15 HC H26 #16 HC
H27 #17 HC H29 #18 HC H30 #19 HC H31 #20 HC
H10 #21 HNCC H1 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C23 #1 37 C24 #2 37 C25 #3 37 C26 #4 37
C27 #5 37 C28 #6 37 C29 #7 37 C30 #8 37
C31 #9 37 C32 #10 37 N1 #11 40 S1 #12 15
C21 #13 37 C22 #14 37 H25 #15 5 H26 #16 5
H27 #17 5 H29 #18 5 H30 #19 5 H31 #20 5
H10 #21 28 H1 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C23 #1 0.000 C24 #2 0.000 C25 #3 0.000 C26 #4 0.000
C27 #5 0.000 C28 #6 0.000 C29 #7 0.000 C30 #8 0.000
C31 #9 0.000 C32 #10 0.000 N1 #11 0.000 S1 #12 0.000
C21 #13 0.000 C22 #14 0.000 H25 #15 0.000 H26 #16 0.000
H27 #17 0.000 H29 #18 0.000 H30 #19 0.000 H31 #20 0.000
H10 #21 0.000 H1 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C23 #1 0.100 C24 #2 0.102 C25 #3 -0.150 C26 #4 -0.150
C27 #5 -0.150 C28 #6 -0.150 C29 #7 -0.150 C30 #8 -0.150
C31 #9 -0.150 C32 #10 -0.150 N1 #11 -0.600 S1 #12 -0.203
C21 #13 0.102 C22 #14 0.100 H25 #15 0.150 H26 #16 0.150
H27 #17 0.150 H29 #18 0.150 H30 #19 0.150 H31 #20 0.150
H10 #21 0.400 H1 #22 0.150 H2 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 51.30023
Bond Stretching 3.33575
Angle Bending 3.58162
Out-of-Plane Bending -0.02164
Stretch-Bend -0.31938
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 8.63438
Total Torsion 8.63438
Nonbonded
vdW Repulsion 57.65243
vdW Attraction -26.42796
Net vdW 31.22447
Electrostatic 4.86502
RMS gradient = 3.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C23 #1 C24 #2 37 37 0 1.405 1.374 0.031 0.365 5.573
C23 #1 C28 #6 37 37 0 1.405 1.374 0.031 0.354 5.573
C23 #1 N1 #11 37 40 0 1.406 1.398 0.008 0.030 6.168
C24 #2 C25 #3 37 37 0 1.404 1.374 0.030 0.331 5.573
C24 #2 S1 #12 37 15 0 1.785 1.765 0.020 0.100 3.565
C25 #3 C26 #4 37 37 0 1.395 1.374 0.021 0.168 5.573
C25 #3 H25 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C26 #4 C27 #5 37 37 0 1.390 1.374 0.016 0.105 5.573
C26 #4 H26 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C27 #5 C28 #6 37 37 0 1.396 1.374 0.022 0.189 5.573
C27 #5 H27 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C28 #6 H1 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C29 #7 C30 #8 37 37 0 1.396 1.374 0.022 0.188 5.573
C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.356 5.573
C29 #7 H29 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C30 #8 C31 #9 37 37 0 1.390 1.374 0.016 0.105 5.573
C30 #8 H30 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C31 #9 C32 #10 37 37 0 1.395 1.374 0.021 0.168 5.573
C31 #9 H31 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C32 #10 C21 #13 37 37 0 1.404 1.374 0.030 0.329 5.573
C32 #10 H2 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #11 C22 #14 40 37 0 1.406 1.398 0.008 0.030 6.168
N1 #11 H10 #21 40 28 0 1.011 1.018 -0.007 0.022 6.576
S1 #12 C21 #13 15 37 0 1.785 1.765 0.020 0.100 3.565
C21 #13 C22 #14 37 37 0 1.405 1.374 0.031 0.366 5.573
TOTAL BOND STRAIN ENERGY = 3.3358
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 119.977 -1.169 0.020 0.669
C24 C23 #1 N1 37 37 40 0 122.282 121.633 0.649 0.010 1.045
C28 C23 #1 N1 37 37 40 0 118.799 121.633 -2.834 0.188 1.045
C23 C24 #2 C25 37 37 37 0 119.740 119.977 -0.237 0.001 0.669
C23 C24 #2 S1 37 37 15 0 122.823 121.037 1.786 0.052 0.755
C25 C24 #2 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C24 C25 #3 C26 37 37 37 0 120.729 119.977 0.752 0.008 0.669
C24 C25 #3 H25 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C26 C25 #3 H25 37 37 5 0 119.001 120.571 -1.570 0.031 0.563
C25 C26 #4 C27 37 37 37 0 119.766 119.977 -0.211 0.001 0.669
C25 C26 #4 H26 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C27 C26 #4 H26 37 37 5 0 120.229 120.571 -0.342 0.001 0.563
C26 C27 #5 C28 37 37 37 0 119.880 119.977 -0.097 0.000 0.669
C26 C27 #5 H27 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C28 C27 #5 H27 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C23 C28 #6 C27 37 37 37 0 121.054 119.977 1.077 0.017 0.669
C23 C28 #6 H1 37 37 5 0 120.221 120.571 -0.350 0.002 0.563
C27 C28 #6 H1 37 37 5 0 118.725 120.571 -1.846 0.043 0.563
C30 C29 #7 C22 37 37 37 0 121.051 119.977 1.074 0.017 0.669
C30 C29 #7 H29 37 37 5 0 118.731 120.571 -1.840 0.042 0.563
C22 C29 #7 H29 37 37 5 0 120.218 120.571 -0.353 0.002 0.563
C29 C30 #8 C31 37 37 37 0 119.881 119.977 -0.096 0.000 0.669
C29 C30 #8 H30 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C31 C30 #8 H30 37 37 5 0 120.091 120.571 -0.480 0.003 0.563
C30 C31 #9 C32 37 37 37 0 119.772 119.977 -0.205 0.001 0.669
C30 C31 #9 H31 37 37 5 0 120.222 120.571 -0.349 0.002 0.563
C32 C31 #9 H31 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C31 C32 #10 C21 37 37 37 0 120.723 119.977 0.746 0.008 0.669
C31 C32 #10 H2 37 37 5 0 119.008 120.571 -1.563 0.030 0.563
C21 C32 #10 H2 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C23 N1 #11 C22 37 40 37 0 126.583 119.018 7.565 1.193 1.004
C23 N1 #11 H10 37 40 28 0 115.342 110.288 5.054 0.358 0.662
C22 N1 #11 H10 37 40 28 0 115.338 110.288 5.050 0.357 0.662
C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.467 1.295
C32 C21 #13 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755
C32 C21 #13 C22 37 37 37 0 119.746 119.977 -0.231 0.001 0.669
S1 C21 #13 C22 15 37 37 0 122.816 121.037 1.779 0.052 0.755
C29 C22 #14 N1 37 37 40 0 118.800 121.633 -2.833 0.188 1.045
C29 C22 #14 C21 37 37 37 0 118.804 119.977 -1.173 0.020 0.669
N1 C22 #14 C21 40 37 37 0 122.285 121.633 0.652 0.010 1.045
TOTAL ANGLE STRAIN ENERGY = 3.5816
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C24 C23 #1 C28 37 37 37 0 118.808 -1.169 0.031 0.038 -0.411
C28 C23 #1 C24 37 37 37 0 118.808 -1.169 0.031 0.037 -0.411
C24 C23 #1 N1 37 37 40 0 122.282 0.649 0.031 0.022 0.429
N1 C23 #1 C24 40 37 37 0 122.282 0.649 0.008 0.012 0.901
C28 C23 #1 N1 37 37 40 0 118.799 -2.834 0.031 -0.094 0.429
N1 C23 #1 C28 40 37 37 0 118.799 -2.834 0.008 -0.053 0.901
C23 C24 #2 C25 37 37 37 0 119.740 -0.237 0.031 0.008 -0.411
C25 C24 #2 C23 37 37 37 0 119.740 -0.237 0.030 0.007 -0.411
C23 C24 #2 S1 37 37 15 0 122.823 1.786 0.031 0.036 0.259
S1 C24 #2 C23 15 37 37 0 122.823 1.786 0.020 0.059 0.650
C25 C24 #2 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C24 #2 C25 15 37 37 0 117.437 -3.600 0.020 -0.118 0.650
C24 C25 #3 C26 37 37 37 0 120.729 0.752 0.030 -0.023 -0.411
C26 C25 #3 C24 37 37 37 0 120.729 0.752 0.021 -0.016 -0.411
C24 C25 #3 H25 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H25 C25 #3 C24 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C26 C25 #3 H25 37 37 5 0 119.001 -1.570 0.021 -0.021 0.250
H25 C25 #3 C26 5 37 37 0 119.001 -1.570 0.004 -0.004 0.279
C25 C26 #4 C27 37 37 37 0 119.766 -0.211 0.021 0.005 -0.411
C27 C26 #4 C25 37 37 37 0 119.766 -0.211 0.016 0.004 -0.411
C25 C26 #4 H26 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250
H26 C26 #4 C25 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279
C27 C26 #4 H26 37 37 5 0 120.229 -0.342 0.016 -0.004 0.250
H26 C26 #4 C27 5 37 37 0 120.229 -0.342 0.003 -0.001 0.279
C26 C27 #5 C28 37 37 37 0 119.880 -0.097 0.016 0.002 -0.411
C28 C27 #5 C26 37 37 37 0 119.880 -0.097 0.022 0.002 -0.411
C26 C27 #5 H27 37 37 5 0 120.090 -0.481 0.016 -0.005 0.250
H27 C27 #5 C26 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C28 C27 #5 H27 37 37 5 0 120.029 -0.542 0.022 -0.008 0.250
H27 C27 #5 C28 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C23 C28 #6 C27 37 37 37 0 121.054 1.077 0.031 -0.034 -0.411
C27 C28 #6 C23 37 37 37 0 121.054 1.077 0.022 -0.025 -0.411
C23 C28 #6 H1 37 37 5 0 120.221 -0.350 0.031 -0.007 0.250
H1 C28 #6 C23 5 37 37 0 120.221 -0.350 0.003 -0.001 0.279
C27 C28 #6 H1 37 37 5 0 118.725 -1.846 0.022 -0.026 0.250
H1 C28 #6 C27 5 37 37 0 118.725 -1.846 0.003 -0.004 0.279
C30 C29 #7 C22 37 37 37 0 121.051 1.074 0.022 -0.025 -0.411
C22 C29 #7 C30 37 37 37 0 121.051 1.074 0.031 -0.034 -0.411
C30 C29 #7 H29 37 37 5 0 118.731 -1.840 0.022 -0.026 0.250
H29 C29 #7 C30 5 37 37 0 118.731 -1.840 0.003 -0.004 0.279
C22 C29 #7 H29 37 37 5 0 120.218 -0.353 0.031 -0.007 0.250
H29 C29 #7 C22 5 37 37 0 120.218 -0.353 0.003 -0.001 0.279
C29 C30 #8 C31 37 37 37 0 119.881 -0.096 0.022 0.002 -0.411
C31 C30 #8 C29 37 37 37 0 119.881 -0.096 0.016 0.002 -0.411
C29 C30 #8 H30 37 37 5 0 120.026 -0.545 0.022 -0.008 0.250
H30 C30 #8 C29 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C31 C30 #8 H30 37 37 5 0 120.091 -0.480 0.016 -0.005 0.250
H30 C30 #8 C31 5 37 37 0 120.091 -0.480 0.003 -0.001 0.279
C30 C31 #9 C32 37 37 37 0 119.772 -0.205 0.016 0.003 -0.411
C32 C31 #9 C30 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411
C30 C31 #9 H31 37 37 5 0 120.222 -0.349 0.016 -0.004 0.250
H31 C31 #9 C30 5 37 37 0 120.222 -0.349 0.003 -0.001 0.279
C32 C31 #9 H31 37 37 5 0 120.005 -0.566 0.021 -0.007 0.250
H31 C31 #9 C32 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C31 C32 #10 C21 37 37 37 0 120.723 0.746 0.021 -0.016 -0.411
C21 C32 #10 C31 37 37 37 0 120.723 0.746 0.030 -0.023 -0.411
C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.021 0.250
H2 C32 #10 C31 5 37 37 0 119.008 -1.563 0.004 -0.004 0.279
C21 C32 #10 H2 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250
H2 C32 #10 C21 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C23 N1 #11 C22 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C22 N1 #11 C23 37 40 37 0 126.583 7.565 0.008 0.047 0.300
C23 N1 #11 H10 37 40 28 0 115.342 5.054 0.008 0.044 0.423
H10 N1 #11 C23 28 40 37 0 115.342 5.054 -0.007 -0.016 0.186
C22 N1 #11 H10 37 40 28 0 115.338 5.050 0.008 0.044 0.423
H10 N1 #11 C22 28 40 37 0 115.338 5.050 -0.007 -0.016 0.186
C24 S1 #12 C21 37 15 37 0 102.915 4.113 0.020 0.062 0.300
C21 S1 #12 C24 37 15 37 0 102.915 4.113 0.020 0.063 0.300
C32 C21 #13 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259
S1 C21 #13 C32 15 37 37 0 117.437 -3.600 0.020 -0.119 0.650
C32 C21 #13 C22 37 37 37 0 119.746 -0.231 0.030 0.007 -0.411
C22 C21 #13 C32 37 37 37 0 119.746 -0.231 0.031 0.007 -0.411
S1 C21 #13 C22 15 37 37 0 122.816 1.779 0.020 0.059 0.650
C22 C21 #13 S1 37 37 15 0 122.816 1.779 0.031 0.036 0.259
C29 C22 #14 N1 37 37 40 0 118.800 -2.833 0.031 -0.094 0.429
N1 C22 #14 C29 40 37 37 0 118.800 -2.833 0.008 -0.053 0.901
C29 C22 #14 C21 37 37 37 0 118.804 -1.173 0.031 0.037 -0.411
C21 C22 #14 C29 37 37 37 0 118.804 -1.173 0.031 0.038 -0.411
N1 C22 #14 C21 40 37 37 0 122.285 0.652 0.008 0.012 0.901
C21 C22 #14 N1 37 37 40 0 122.285 0.652 0.031 0.022 0.429
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3194
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C24 C23 C28 N1 #11 37 37 37 40 3.277 0.011 0.046
C24 C23 N1 C28 #6 37 37 40 37 -3.397 0.012 0.046
C28 C23 N1 C24 #2 37 37 40 37 3.277 0.011 0.046
C23 C24 C25 S1 #12 37 37 37 15 0.219 0.000 0.025
C23 C24 S1 C25 #3 37 37 15 37 -0.226 0.000 0.025
C25 C24 S1 C23 #1 37 37 15 37 0.214 0.000 0.025
C24 C25 C26 H25 #15 37 37 37 5 -0.214 0.000 0.015
C24 C25 H25 C26 #4 37 37 5 37 0.213 0.000 0.015
C26 C25 H25 C24 #2 37 37 5 37 -0.210 0.000 0.015
C25 C26 C27 H26 #16 37 37 37 5 -0.383 0.000 0.015
C25 C26 H26 C27 #5 37 37 5 37 0.384 0.000 0.015
C27 C26 H26 C25 #3 37 37 5 37 -0.385 0.000 0.015
C26 C27 C28 H27 #17 37 37 37 5 -0.296 0.000 0.015
C26 C27 H27 C28 #6 37 37 5 37 0.297 0.000 0.015
C28 C27 H27 C26 #4 37 37 5 37 -0.296 0.000 0.015
C23 C28 C27 H1 #22 37 37 37 5 0.119 0.000 0.015
C23 C28 H1 C27 #5 37 37 5 37 -0.118 0.000 0.015
C27 C28 H1 C23 #1 37 37 5 37 0.116 0.000 0.015
C30 C29 C22 H29 #18 37 37 37 5 0.118 0.000 0.015
C30 C29 H29 C22 #14 37 37 5 37 -0.115 0.000 0.015
C22 C29 H29 C30 #8 37 37 5 37 0.117 0.000 0.015
C29 C30 C31 H30 #19 37 37 37 5 -0.305 0.000 0.015
C29 C30 H30 C31 #9 37 37 5 37 0.305 0.000 0.015
C31 C30 H30 C29 #7 37 37 5 37 -0.306 0.000 0.015
C30 C31 C32 H31 #20 37 37 37 5 -0.369 0.000 0.015
C30 C31 H31 C32 #10 37 37 5 37 0.371 0.000 0.015
C32 C31 H31 C30 #8 37 37 5 37 -0.370 0.000 0.015
C31 C32 C21 H2 #23 37 37 37 5 -0.226 0.000 0.015
C31 C32 H2 C21 #13 37 37 5 37 0.222 0.000 0.015
C21 C32 H2 C31 #9 37 37 5 37 -0.225 0.000 0.015
C23 N1 C22 H10 #21 37 40 37 28 17.778 -0.035 -0.005
C23 N1 H10 C22 #14 37 40 28 37 -15.740 -0.027 -0.005
C22 N1 H10 C23 #1 37 40 28 37 15.740 -0.027 -0.005
C32 C21 S1 C22 #14 37 37 15 37 -0.217 0.000 0.025
C32 C21 C22 S1 #12 37 37 37 15 0.222 0.000 0.025
S1 C21 C22 C32 #10 15 37 37 37 -0.229 0.000 0.025
C29 C22 N1 C21 #13 37 37 40 37 -3.276 0.011 0.046
C29 C22 C21 N1 #11 37 37 37 40 3.276 0.011 0.046
N1 C22 C21 C29 #7 40 37 37 37 -3.396 0.012 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0216
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C23 C24 #2 C25 #3 C26 37 37 37 37 0 0.716 0.001 0.000 7.000 0.000
C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.532 0.000 0.000 7.000 0.000
C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.849 0.000 0.000 1.300 0.000
C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.705 0.001 0.000 7.000 0.000
C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000
C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.291 0.009 0.000 4.000 0.000
C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.585 0.053 0.000 4.000 0.000
C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.712 0.006 0.000 7.000 0.000
C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.151 0.007 0.000 7.000 0.000
C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.584 0.053 0.000 4.000 0.000
C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.839 0.528 0.715 2.628 3.355
C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000
C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.893 0.000 0.000 1.300 0.000
C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.848 0.000 0.000 1.300 0.000
C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.700 0.006 0.000 7.000 0.000
C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.824 0.010 0.000 7.000 0.000
C25 C24 #2 S1 #12 C21 37 37 15 37 0 -178.896 0.000 0.000 1.300 0.000
C25 C26 #4 C27 #5 C28 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000
C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.339 0.001 0.000 7.000 0.000
C26 C25 #3 C24 #2 S1 37 37 37 15 0 -179.531 0.000 0.000 7.000 0.000
C26 C27 #5 C28 #6 H1 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000
C27 C26 #4 C25 #3 H25 37 37 37 5 0 -179.445 0.001 0.000 7.000 0.000
C27 C28 #6 C23 #1 N1 37 37 37 40 0 177.972 0.009 0.000 7.000 0.000
C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.560 0.004 0.000 7.000 0.000
C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.292 0.009 0.000 4.000 0.000
C28 C23 #1 N1 #11 H10 37 37 40 28 0 17.037 3.656 0.715 2.628 3.355
C28 C27 #5 C26 #4 H26 37 37 37 5 0 -179.876 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 C32 37 37 37 37 0 0.311 0.000 0.000 7.000 0.000
C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.035 3.656 0.715 2.628 3.355
C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.702 0.006 0.000 7.000 0.000
C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.562 0.004 0.000 7.000 0.000
C30 C29 #7 C22 #14 N1 37 37 37 40 0 -177.971 0.009 0.000 7.000 0.000
C30 C29 #7 C22 #14 C21 37 37 37 37 0 -1.710 0.006 0.000 7.000 0.000
C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000
C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.443 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.707 0.001 0.000 7.000 0.000
C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.159 0.002 0.000 7.000 0.000
C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.526 0.000 0.000 7.000 0.000
C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.724 0.001 0.000 7.000 0.000
C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.336 0.001 0.000 7.000 0.000
C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.826 0.010 0.000 7.000 0.000
N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.437 0.013 0.000 7.000 0.000
N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.891 0.008 0.000 7.000 0.000
N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.893 0.008 0.000 7.000 0.000
N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.438 0.013 0.000 7.000 0.000
S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.221 0.000 0.000 7.000 0.000
S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.212 0.000 0.000 7.000 0.000
C21 C32 #10 C31 #9 H31 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000
C21 C22 #14 C29 #7 H29 37 37 37 5 0 178.153 0.007 0.000 7.000 0.000
C21 C22 #14 N1 #11 H10 37 37 40 28 0 166.841 0.528 0.715 2.628 3.355
C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.646 0.000 0.000 7.000 0.000
C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.538 0.000 0.000 7.000 0.000
H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000
H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.218 0.000 0.000 7.000 0.000
H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.499 0.001 0.000 7.000 0.000
H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.489 0.001 0.000 7.000 0.000
H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.236 0.000 0.000 7.000 0.000
H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.6344
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.089 31.224 57.652 -26.428 4.865 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C26 #4 C23 #1 2.813 3.710 5.486 -1.775 -1.305 4.193 0.068
C27 #5 C24 #2 2.802 3.857 5.677 -1.820 -1.329 4.193 0.068
C28 #6 C25 #3 2.778 4.190 6.111 -1.922 1.981 4.193 0.068
C29 #7 C23 #1 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C29 #7 C24 #2 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C29 #7 C28 #6 4.827 -0.043 0.011 -0.054 1.532 4.193 0.068
C32 #10 C23 #1 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C32 #10 C24 #2 4.114 -0.067 0.086 -0.154 -0.911 4.193 0.068
C32 #10 C29 #7 2.779 4.188 6.109 -1.921 1.981 4.193 0.068
N1 #11 C25 #3 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
N1 #11 C26 #4 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C27 #5 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C30 #8 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068
N1 #11 C31 #9 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068
N1 #11 C32 #10 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068
S1 #12 C26 #4 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 C27 #5 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C28 #6 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C29 #7 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134
S1 #12 C30 #8 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134
S1 #12 C31 #9 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
S1 #12 N1 #11 3.140 1.877 3.491 -1.614 9.510 4.162 0.130
C21 #13 C23 #1 2.998 1.892 3.076 -1.184 0.829 4.193 0.068
C21 #13 C25 #3 4.114 -0.067 0.086 -0.153 -0.911 4.193 0.068
C21 #13 C28 #6 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068
C21 #13 C30 #8 2.802 3.858 5.678 -1.821 -1.329 4.193 0.068
C22 #14 C24 #2 2.998 1.892 3.077 -1.185 0.829 4.193 0.068
C22 #14 C25 #3 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068
C22 #14 C28 #6 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068
C22 #14 C31 #9 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068
H25 #15 C23 #1 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H25 #15 C27 #5 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H25 #15 C28 #6 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H25 #15 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H26 #16 C23 #1 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H26 #16 C24 #2 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H26 #16 C28 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H26 #16 H25 #15 2.466 0.062 0.207 -0.145 2.227 2.970 0.022
H27 #17 C23 #1 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H27 #17 C24 #2 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H27 #17 C25 #3 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H27 #17 H26 #16 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H29 #18 C23 #1 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H29 #18 C31 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H29 #18 C32 #10 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H29 #18 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H29 #18 C21 #13 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H30 #19 C32 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H30 #19 C21 #13 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025
H30 #19 C22 #14 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025
H30 #19 H29 #18 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H31 #20 C29 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H31 #20 C21 #13 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025
H31 #20 C22 #14 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025
H31 #20 H30 #19 2.483 0.053 0.191 -0.138 2.213 2.970 0.022
H10 #21 C24 #2 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 C28 #6 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C29 #7 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031
H10 #21 C21 #13 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031
H10 #21 H29 #18 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H1 #22 C24 #2 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025
H1 #22 C25 #3 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H1 #22 C26 #4 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H1 #22 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030
H1 #22 C22 #14 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025
H1 #22 H27 #17 2.463 0.064 0.210 -0.146 2.230 2.970 0.022
H1 #22 H10 #21 2.355 0.041 0.169 -0.128 8.285 2.792 0.021
H2 #23 C29 #7 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025
H2 #23 C30 #8 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H2 #23 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044
H2 #23 C22 #14 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H2 #23 H31 #20 2.466 0.062 0.206 -0.145 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 981051406
New Structure Name/Conformational Index: BODKOU
2 Subject-molecule DOMAINS found
DOMAIN 1 contains atoms 1 to 16
DOMAIN 2 contains atoms 17 to 37
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C10 #1 CR S11 #2 S C12 #3 C=N S13 #4 S
C14 #5 CR N15 #6 NR N16 #7 N=C C17 #8 CR
H8 #9 HC H9 #10 HC H10 #11 HC H13 #12 HC
H14 #13 HC H15 #14 HC H1 #15 HC H2 #16 HNR
N26 #17 N5B C27 #18 C5A S28 #19 STHI C29 #20 C5A
N30 #21 NC=N N18 #22 NC=O C19 #23 C=ON O20 #24 O=CN
C21 #25 C=N N22 #26 N=C O23 #27 OR H16 #28 HNCO
H17 #29 HNCO H18 #30 HC H19 #31 HC H20 #32 HC
H24 #33 HNCN H25 #34 HNCN C24 #35 CR C25 #36 C5B
H3 #37 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C10 #1 1 S11 #2 15 C12 #3 3 S13 #4 15
C14 #5 1 N15 #6 8 N16 #7 9 C17 #8 1
H8 #9 5 H9 #10 5 H10 #11 5 H13 #12 5
H14 #13 5 H15 #14 5 H1 #15 5 H2 #16 23
N26 #17 66 C27 #18 63 S28 #19 44 C29 #20 63
N30 #21 40 N18 #22 10 C19 #23 3 O20 #24 7
C21 #25 3 N22 #26 9 O23 #27 6 H16 #28 28
H17 #29 28 H18 #30 5 H19 #31 5 H20 #32 5
H24 #33 28 H25 #34 28 C24 #35 1 C25 #36 64
H3 #37 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C10 #1 0.000 S11 #2 0.000 C12 #3 0.000 S13 #4 0.000
C14 #5 0.000 N15 #6 0.000 N16 #7 0.000 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.000
N26 #17 0.000 C27 #18 0.000 S28 #19 0.000 C29 #20 0.000
N30 #21 0.000 N18 #22 0.000 C19 #23 0.000 O20 #24 0.000
C21 #25 0.000 N22 #26 0.000 O23 #27 0.000 H16 #28 0.000
H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.000 H25 #34 0.000 C24 #35 0.000 C25 #36 0.000
H3 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C10 #1 0.230 S11 #2 -0.371 C12 #3 0.732 S13 #4 -0.371
C14 #5 0.500 N15 #6 -0.577 N16 #7 -0.503 C17 #8 0.000
H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000
H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.360
N26 #17 -0.565 C27 #18 0.462 S28 #19 -0.080 C29 #20 -0.110
N30 #21 -0.884 N18 #22 -0.800 C19 #23 0.630 O20 #24 -0.570
C21 #25 0.536 N22 #26 -0.513 O23 #27 -0.217 H16 #28 0.370
H17 #29 0.370 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000
H24 #33 0.400 H25 #34 0.400 C24 #35 0.280 C25 #36 0.141
H3 #37 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.36917
Bond Stretching 1.93877
Angle Bending 13.43465
Out-of-Plane Bending -2.23423
Stretch-Bend 0.51517
Bond Torsion
Rotatable Bonds 2.26007
Ring Bonds 5.73467
Total Torsion 7.99474
Nonbonded
vdW Repulsion 36.25711
vdW Attraction -27.47075
Net vdW 8.78636
Electrostatic -7.06628
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C10 #1 S11 #2 1 15 0 1.803 1.805 -0.002 0.001 2.893
C10 #1 H8 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H9 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #1 H10 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
S11 #2 C12 #3 15 3 0 1.732 1.748 -0.016 0.065 3.536
C12 #3 S13 #4 3 15 0 1.742 1.748 -0.006 0.008 3.536
C12 #3 N16 #7 3 9 0 1.301 1.290 0.011 0.089 10.077
S13 #4 C14 #5 15 1 0 1.812 1.805 0.007 0.009 2.893
C14 #5 N15 #6 1 8 0 1.464 1.451 0.013 0.059 5.084
C14 #5 C17 #8 1 1 0 1.519 1.508 0.011 0.035 4.258
C14 #5 H1 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
N15 #6 N16 #7 8 9 0 1.366 1.342 0.024 0.183 4.581
N15 #6 H2 #16 8 23 0 1.022 1.019 0.003 0.004 6.490
C17 #8 H13 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H14 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #8 H15 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
N26 #17 C27 #18 66 63 0 1.307 1.313 -0.006 0.018 8.326
N26 #17 C25 #36 66 64 0 1.398 1.369 0.029 0.259 4.456
C27 #18 S28 #19 63 44 0 1.713 1.717 -0.004 0.004 3.589
C27 #18 N30 #21 63 40 0 1.343 1.348 -0.005 0.013 6.733
S28 #19 C29 #20 44 63 0 1.713 1.717 -0.004 0.004 3.589
C29 #20 C25 #36 63 64 0 1.385 1.377 0.008 0.030 7.118
C29 #20 H3 #37 63 5 0 1.081 1.080 0.001 0.001 5.531
N30 #21 H24 #33 40 28 0 1.014 1.018 -0.004 0.007 6.576
N30 #21 H25 #34 40 28 0 1.012 1.018 -0.006 0.016 6.576
N18 #22 C19 #23 10 3 0 1.371 1.369 0.002 0.003 5.829
N18 #22 H16 #28 10 28 0 1.014 1.015 -0.001 0.001 6.663
N18 #22 H17 #29 10 28 0 1.023 1.015 0.008 0.029 6.663
C19 #23 O20 #24 3 7 0 1.221 1.222 -0.001 0.001 12.950
C19 #23 C21 #25 3 3 1 1.529 1.489 0.040 0.473 4.418
C21 #25 N22 #26 3 9 0 1.306 1.290 0.016 0.174 10.077
C21 #25 C25 #36 3 64 1 1.465 1.431 0.034 0.409 5.288
N22 #26 O23 #27 9 6 0 1.403 1.395 0.008 0.020 4.491
O23 #27 C24 #35 6 1 0 1.424 1.418 0.006 0.012 5.047
H18 #30 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H19 #31 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766
H20 #32 C24 #35 5 1 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9388
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 109.609 1.235 0.019 0.576
S11 C10 #1 H9 15 1 5 0 110.811 109.609 1.202 0.018 0.576
S11 C10 #1 H10 15 1 5 0 109.138 109.609 -0.471 0.003 0.576
H8 C10 #1 H9 5 1 5 0 109.461 108.836 0.625 0.004 0.516
H8 C10 #1 H10 5 1 5 0 108.294 108.836 -0.542 0.003 0.516
H9 C10 #1 H10 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
C10 S11 #2 C12 1 15 3 0 99.920 97.326 2.594 0.192 1.325
S11 C12 #3 S13 15 3 15 0 118.176 115.620 2.556 0.156 1.109
S11 C12 #3 N16 15 3 9 0 124.131 119.679 4.452 0.436 1.036
S13 C12 #3 N16 15 3 9 0 117.634 119.679 -2.045 0.096 1.036
C12 S13 #4 C14 3 15 1 0 88.513 97.326 -8.813 2.395 1.325
S13 C14 #5 N15 15 1 8 0 105.415 112.356 -6.941 1.240 1.120
S13 C14 #5 C17 15 1 1 0 111.353 107.397 3.956 0.248 0.743
S13 C14 #5 H1 15 1 5 0 108.365 109.609 -1.244 0.020 0.576
N15 C14 #5 C17 8 1 1 0 110.717 108.290 2.427 0.099 0.777
N15 C14 #5 H1 8 1 5 0 109.979 110.297 -0.318 0.001 0.653
C17 C14 #5 H1 1 1 5 0 110.851 110.549 0.302 0.001 0.636
C14 N15 #6 N16 1 8 9 0 115.507 114.240 1.267 0.041 1.182
C14 N15 #6 H2 1 8 23 0 111.377 109.062 2.315 0.088 0.763
N16 N15 #6 H2 9 8 23 0 112.118 108.864 3.254 0.189 0.832
C12 N16 #7 N15 3 9 8 0 111.013 108.822 2.191 0.144 1.386
C14 C17 #8 H13 1 1 5 0 111.067 110.549 0.518 0.004 0.636
C14 C17 #8 H14 1 1 5 0 110.574 110.549 0.025 0.000 0.636
C14 C17 #8 H15 1 1 5 0 112.147 110.549 1.598 0.035 0.636
H13 C17 #8 H14 5 1 5 0 107.359 108.836 -1.477 0.025 0.516
H13 C17 #8 H15 5 1 5 0 108.031 108.836 -0.805 0.007 0.516
H14 C17 #8 H15 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
C27 N26 #17 C25 63 66 64 0 110.866 103.779 7.087 1.262 1.206
N26 C27 #18 S28 66 63 44 0 115.409 114.516 0.893 0.015 0.854
N26 C27 #18 N30 66 63 40 0 123.032 130.926 -7.894 1.355 0.940
S28 C27 #18 N30 44 63 40 0 121.549 125.881 -4.332 0.400 0.943
C27 S28 #19 C29 63 44 63 0 89.711 88.495 1.216 0.063 1.962
S28 C29 #20 C25 44 63 64 0 110.494 108.480 2.014 0.075 0.853
S28 C29 #20 H3 44 63 5 0 120.497 126.141 -5.644 0.285 0.393
C25 C29 #20 H3 64 63 5 0 129.007 131.721 -2.714 0.095 0.577
C27 N30 #21 H24 63 40 28 0 114.664 116.188 -1.524 0.034 0.670
C27 N30 #21 H25 63 40 28 0 117.377 116.188 1.189 0.021 0.670
H24 N30 #21 H25 28 40 28 0 113.922 109.160 4.762 0.269 0.560
C19 N18 #22 H16 3 10 28 0 116.274 120.277 -4.003 0.208 0.575
C19 N18 #22 H17 3 10 28 0 114.841 120.277 -5.436 0.387 0.575
H16 N18 #22 H17 28 10 28 0 115.011 115.630 -0.619 0.004 0.435
N18 C19 #23 O20 10 3 7 0 123.638 127.152 -3.514 0.252 0.907
N18 C19 #23 C21 10 3 3 1 115.115 110.421 4.694 0.527 1.129
O20 C19 #23 C21 7 3 3 1 121.233 117.024 4.209 0.346 0.919
C19 C21 #25 N22 3 3 9 1 122.139 115.704 6.435 0.910 1.050
C19 C21 #25 C25 3 3 64 2 120.000 118.840 1.160 0.026 0.880
N22 C21 #25 C25 9 3 64 1 117.849 117.060 0.789 0.014 1.053
C21 N22 #26 O23 3 9 6 0 112.621 106.872 5.749 1.098 1.579
N22 O23 #27 C24 9 6 1 0 108.156 106.496 1.660 0.097 1.628
O23 C24 #35 H18 6 1 5 0 110.243 108.577 1.666 0.047 0.781
O23 C24 #35 H19 6 1 5 0 110.244 108.577 1.667 0.047 0.781
O23 C24 #35 H20 6 1 5 0 108.360 108.577 -0.217 0.001 0.781
H18 C24 #35 H19 5 1 5 0 110.264 108.836 1.428 0.023 0.516
H18 C24 #35 H20 5 1 5 0 108.852 108.836 0.016 0.000 0.516
H19 C24 #35 H20 5 1 5 0 108.829 108.836 -0.007 0.000 0.516
N26 C25 #36 C29 66 64 63 0 113.506 111.621 1.885 0.080 1.038
N26 C25 #36 C21 66 64 3 1 121.459 121.821 -0.362 0.003 0.949
C29 C25 #36 C21 63 64 3 1 125.033 124.890 0.143 0.000 0.828
TOTAL ANGLE STRAIN ENERGY = 13.4346
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S11 C10 #1 H8 15 1 5 0 110.844 1.235 -0.002 -0.002 0.255
H8 C10 #1 S11 5 1 15 0 110.844 1.235 0.000 0.000 0.018
S11 C10 #1 H9 15 1 5 0 110.811 1.202 -0.002 -0.002 0.255
H9 C10 #1 S11 5 1 15 0 110.811 1.202 0.000 0.000 0.018
S11 C10 #1 H10 15 1 5 0 109.138 -0.471 -0.002 0.001 0.255
H10 C10 #1 S11 5 1 15 0 109.138 -0.471 0.000 0.000 0.018
H8 C10 #1 H9 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H9 C10 #1 H8 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H8 C10 #1 H10 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H10 C10 #1 H8 5 1 5 0 108.294 -0.542 0.000 0.000 0.115
H9 C10 #1 H10 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
H10 C10 #1 H9 5 1 5 0 108.218 -0.618 0.000 0.000 0.115
C10 S11 #2 C12 1 15 3 0 99.920 2.594 -0.002 -0.004 0.300
C12 S11 #2 C10 3 15 1 0 99.920 2.594 -0.016 -0.031 0.300
S11 C12 #3 S13 15 3 15 0 118.176 2.556 -0.016 -0.050 0.500
S13 C12 #3 S11 15 3 15 0 118.176 2.556 -0.006 -0.018 0.500
S11 C12 #3 N16 15 3 9 0 124.131 4.452 -0.016 -0.088 0.500
N16 C12 #3 S11 9 3 15 0 124.131 4.452 0.011 0.038 0.300
S13 C12 #3 N16 15 3 9 0 117.634 -2.045 -0.006 0.015 0.500
N16 C12 #3 S13 9 3 15 0 117.634 -2.045 0.011 -0.017 0.300
C12 S13 #4 C14 3 15 1 0 88.513 -8.813 -0.006 0.038 0.300
C14 S13 #4 C12 1 15 3 0 88.513 -8.813 0.007 -0.044 0.300
S13 C14 #5 N15 15 1 8 0 105.415 -6.941 0.007 -0.058 0.500
N15 C14 #5 S13 8 1 15 0 105.415 -6.941 0.013 -0.067 0.300
S13 C14 #5 C17 15 1 1 0 111.353 3.956 0.007 0.014 0.217
C17 C14 #5 S13 1 1 15 0 111.353 3.956 0.011 0.015 0.139
S13 C14 #5 H1 15 1 5 0 108.365 -1.244 0.007 -0.005 0.255
H1 C14 #5 S13 5 1 15 0 108.365 -1.244 0.002 0.000 0.018
N15 C14 #5 C17 8 1 1 0 110.717 2.427 0.013 0.022 0.282
C17 C14 #5 N15 1 1 8 0 110.717 2.427 0.011 0.009 0.136
N15 C14 #5 H1 8 1 5 0 109.979 -0.318 0.013 -0.004 0.358
H1 C14 #5 N15 5 1 8 0 109.979 -0.318 0.002 0.000 0.027
C17 C14 #5 H1 1 1 5 0 110.851 0.302 0.011 0.002 0.227
H1 C14 #5 C17 5 1 1 0 110.851 0.302 0.002 0.000 0.070
C14 N15 #6 N16 1 8 9 0 115.507 1.267 0.013 0.012 0.300
N16 N15 #6 C14 9 8 1 0 115.507 1.267 0.024 0.023 0.300
C14 N15 #6 H2 1 8 23 0 111.377 2.315 0.013 0.023 0.309
H2 N15 #6 C14 23 8 1 0 111.377 2.315 0.003 0.002 0.135
N16 N15 #6 H2 9 8 23 0 112.118 3.254 0.024 0.059 0.300
H2 N15 #6 N16 23 8 9 0 112.118 3.254 0.003 0.002 0.100
C12 N16 #7 N15 3 9 8 0 111.013 2.191 0.011 0.018 0.300
N15 N16 #7 C12 8 9 3 0 111.013 2.191 0.024 0.040 0.300
C14 C17 #8 H13 1 1 5 0 111.067 0.518 0.011 0.003 0.227
H13 C17 #8 C14 5 1 1 0 111.067 0.518 0.003 0.000 0.070
C14 C17 #8 H14 1 1 5 0 110.574 0.025 0.011 0.000 0.227
H14 C17 #8 C14 5 1 1 0 110.574 0.025 0.003 0.000 0.070
C14 C17 #8 H15 1 1 5 0 112.147 1.598 0.011 0.010 0.227
H15 C17 #8 C14 5 1 1 0 112.147 1.598 0.003 0.001 0.070
H13 C17 #8 H14 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H14 C17 #8 H13 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115
H13 C17 #8 H15 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H15 C17 #8 H13 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115
H14 C17 #8 H15 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
H15 C17 #8 H14 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
C27 N26 #17 C25 63 66 64 0 110.866 7.087 -0.006 -0.021 0.213
C25 N26 #17 C27 64 66 63 0 110.866 7.087 0.029 -0.090 -0.173
N26 C27 #18 S28 66 63 44 0 115.409 0.893 -0.006 -0.005 0.365
S28 C27 #18 N26 44 63 66 0 115.409 0.893 -0.004 -0.005 0.542
N26 C27 #18 N30 66 63 40 0 123.032 -7.894 -0.006 0.033 0.300
N30 C27 #18 N26 40 63 66 0 123.032 -7.894 -0.005 0.031 0.300
S28 C27 #18 N30 44 63 40 0 121.549 -4.332 -0.004 0.020 0.500
N30 C27 #18 S28 40 63 44 0 121.549 -4.332 -0.005 0.017 0.300
C27 S28 #19 C29 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
C29 S28 #19 C27 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591
S28 C29 #20 C25 44 63 64 0 110.494 2.014 -0.004 -0.011 0.581
C25 C29 #20 S28 64 63 44 0 110.494 2.014 0.008 0.017 0.426
S28 C29 #20 H3 44 63 5 0 120.497 -5.644 -0.004 0.024 0.446
H3 C29 #20 S28 5 63 44 0 120.497 -5.644 0.001 0.000 -0.015
C25 C29 #20 H3 64 63 5 0 129.007 -2.714 0.008 -0.019 0.370
H3 C29 #20 C25 5 63 64 0 129.007 -2.714 0.001 0.000 0.055
C27 N30 #21 H24 63 40 28 0 114.664 -1.524 -0.005 0.006 0.300
H24 N30 #21 C27 28 40 63 0 114.664 -1.524 -0.004 0.001 0.100
C27 N30 #21 H25 63 40 28 0 117.377 1.189 -0.005 -0.005 0.300
H25 N30 #21 C27 28 40 63 0 117.377 1.189 -0.006 -0.002 0.100
H24 N30 #21 H25 28 40 28 0 113.922 4.762 -0.004 -0.004 0.094
H25 N30 #21 H24 28 40 28 0 113.922 4.762 -0.006 -0.007 0.094
C19 N18 #22 H16 3 10 28 0 116.274 -4.003 0.002 -0.003 0.137
H16 N18 #22 C19 28 10 3 0 116.274 -4.003 -0.001 0.001 0.066
C19 N18 #22 H17 3 10 28 0 114.841 -5.436 0.002 -0.005 0.137
H17 N18 #22 C19 28 10 3 0 114.841 -5.436 0.008 -0.007 0.066
H16 N18 #22 H17 28 10 28 0 115.011 -0.619 -0.001 0.000 0.081
H17 N18 #22 H16 28 10 28 0 115.011 -0.619 0.008 -0.001 0.081
N18 C19 #23 O20 10 3 7 0 123.638 -3.514 0.002 -0.008 0.353
O20 C19 #23 N18 7 3 10 0 123.638 -3.514 -0.001 0.007 0.771
N18 C19 #23 C21 10 3 3 1 115.115 4.694 0.002 0.009 0.300
C21 C19 #23 N18 3 3 10 1 115.115 4.694 0.040 0.142 0.300
O20 C19 #23 C21 7 3 3 1 121.233 4.209 -0.001 -0.010 0.866
C21 C19 #23 O20 3 3 7 1 121.233 4.209 0.040 -0.039 -0.093
C19 C21 #25 N22 3 3 9 1 122.139 6.435 0.040 0.195 0.300
N22 C21 #25 C19 9 3 3 1 122.139 6.435 0.016 0.076 0.300
C19 C21 #25 C25 3 3 64 3 120.000 1.160 0.040 0.035 0.300
C25 C21 #25 C19 64 3 3 3 120.000 1.160 0.034 0.030 0.300
N22 C21 #25 C25 9 3 64 2 117.849 0.789 0.016 0.009 0.300
C25 C21 #25 N22 64 3 9 2 117.849 0.789 0.034 0.020 0.300
C21 N22 #26 O23 3 9 6 0 112.621 5.749 0.016 0.068 0.300
O23 N22 #26 C21 6 9 3 0 112.621 5.749 0.008 0.035 0.300
N22 O23 #27 C24 9 6 1 0 108.156 1.660 0.008 0.010 0.300
C24 O23 #27 N22 1 6 9 0 108.156 1.660 0.006 0.007 0.300
O23 C24 #35 H18 6 1 5 0 110.243 1.666 0.006 0.011 0.436
H18 C24 #35 O23 5 1 6 0 110.243 1.666 0.001 0.000 0.013
O23 C24 #35 H19 6 1 5 0 110.244 1.667 0.006 0.011 0.436
H19 C24 #35 O23 5 1 6 0 110.244 1.667 0.001 0.000 0.013
O23 C24 #35 H20 6 1 5 0 108.360 -0.217 0.006 -0.001 0.436
H20 C24 #35 O23 5 1 6 0 108.360 -0.217 0.000 0.000 0.013
H18 C24 #35 H19 5 1 5 0 110.264 1.428 0.001 0.001 0.115
H19 C24 #35 H18 5 1 5 0 110.264 1.428 0.001 0.001 0.115
H18 C24 #35 H20 5 1 5 0 108.852 0.016 0.001 0.000 0.115
H20 C24 #35 H18 5 1 5 0 108.852 0.016 0.000 0.000 0.115
H19 C24 #35 H20 5 1 5 0 108.829 -0.007 0.001 0.000 0.115
H20 C24 #35 H19 5 1 5 0 108.829 -0.007 0.000 0.000 0.115
N26 C25 #36 C29 66 64 63 0 113.506 1.885 0.029 0.011 0.078
C29 C25 #36 N26 63 64 66 0 113.506 1.885 0.008 0.006 0.171
N26 C25 #36 C21 66 64 3 1 121.459 -0.362 0.029 -0.008 0.300
C21 C25 #36 N26 3 64 66 1 121.459 -0.362 0.034 -0.009 0.300
C29 C25 #36 C21 63 64 3 1 125.033 0.143 0.008 0.001 0.300
C21 C25 #36 C29 3 64 63 1 125.033 0.143 0.034 0.004 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5152
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C12 S13 N16 #7 15 3 15 9 -2.358 0.016 0.130
S11 C12 N16 S13 #4 15 3 9 15 2.512 0.018 0.130
S13 C12 N16 S11 #2 15 3 9 15 -2.346 0.016 0.130
C14 N15 N16 H2 #16 1 8 9 23 46.017 0.000 0.000
C14 N15 H2 N16 #7 1 8 23 9 -44.218 0.000 0.000
N16 N15 H2 C14 #5 9 8 23 1 44.507 0.000 0.000
N26 C27 S28 N30 #21 66 63 44 40 0.959 0.001 0.050
N26 C27 N30 S28 #19 66 63 40 44 -1.034 0.001 0.050
S28 C27 N30 N26 #17 44 63 40 66 1.017 0.001 0.050
S28 C29 C25 H3 #37 44 63 64 5 -0.492 0.000 0.014
S28 C29 H3 C25 #36 44 63 5 64 0.535 0.000 0.014
C25 C29 H3 S28 #19 64 63 5 44 -0.593 0.000 0.014
C27 N30 H24 H25 #34 63 40 28 28 -36.657 -0.206 -0.007
C27 N30 H25 H24 #33 63 40 28 28 37.661 -0.218 -0.007
H24 N30 H25 C27 #18 28 40 28 63 -36.409 -0.203 -0.007
C19 N18 H16 H17 #29 3 10 28 28 -37.027 -0.571 -0.019
C19 N18 H17 H16 #28 3 10 28 28 36.515 -0.555 -0.019
H16 N18 H17 C19 #23 28 10 28 3 -36.573 -0.557 -0.019
N18 C19 O20 C21 #25 10 3 7 3 1.226 0.004 0.130
N18 C19 C21 O20 #24 10 3 3 7 -1.127 0.004 0.130
O20 C19 C21 N18 #22 7 3 3 10 1.194 0.004 0.130
C19 C21 N22 C25 #36 3 3 9 64 -1.157 0.004 0.130
C19 C21 C25 N22 #26 3 3 64 9 1.131 0.004 0.130
N22 C21 C25 C19 #23 9 3 64 3 -1.108 0.003 0.130
N26 C25 C29 C21 #25 66 64 63 3 -0.435 0.000 0.040
N26 C25 C21 C29 #20 66 64 3 63 0.467 0.000 0.040
C29 C25 C21 N26 #17 63 64 3 66 -0.487 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2342
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C10 S11 #2 C12 #3 S13 1 15 3 15 0 157.607 0.207 0.000 1.423 0.000
C10 S11 #2 C12 #3 N16 1 15 3 9 0 -25.243 0.259 0.000 1.423 0.000
S11 C12 #3 S13 #4 C14 15 3 15 1 0 172.689 0.023 0.000 1.423 0.000
S11 C12 #3 N16 #7 N15 15 3 9 8 0 179.442 0.002 0.000 16.000 0.000
C12 S11 #2 C10 #1 H8 3 15 1 5 0 -57.419 0.002 0.000 0.000 0.400
C12 S11 #2 C10 #1 H9 3 15 1 5 0 64.323 0.005 0.000 0.000 0.400
C12 S11 #2 C10 #1 H10 3 15 1 5 0 -176.605 0.003 0.000 0.000 0.400
C12 S13 #4 C14 #5 N15 3 15 1 8 5 10.273 0.312 0.000 0.000 0.336
C12 S13 #4 C14 #5 C17 3 15 1 1 0 130.392 0.371 0.000 0.000 0.400
C12 S13 #4 C14 #5 H1 3 15 1 5 0 -107.436 0.358 0.000 0.000 0.400
C12 N16 #7 N15 #6 C14 3 9 8 1 5 12.455 0.167 0.000 3.600 0.000
C12 N16 #7 N15 #6 H2 3 9 8 23 0 141.496 1.395 0.000 3.600 0.000
S13 C12 #3 N16 #7 N15 15 3 9 8 0 -3.393 0.056 0.000 16.000 0.000
S13 C14 #5 N15 #6 N16 15 1 8 9 5 -15.089 0.253 0.000 0.000 0.297
S13 C14 #5 N15 #6 H2 15 1 8 23 0 -144.492 0.220 0.000 -0.300 0.500
S13 C14 #5 C17 #8 H13 15 1 1 5 0 62.447 0.330 1.142 -0.644 0.367
S13 C14 #5 C17 #8 H14 15 1 1 5 0 -178.468 0.000 1.142 -0.644 0.367
S13 C14 #5 C17 #8 H15 15 1 1 5 0 -58.545 0.401 1.142 -0.644 0.367
C14 S13 #4 C12 #3 N16 1 15 3 9 5 -4.648 0.009 0.000 1.423 0.000
N15 C14 #5 C17 #8 H13 8 1 1 5 0 179.383 0.000 -0.744 -1.235 0.337
N15 C14 #5 C17 #8 H14 8 1 1 5 0 -61.532 -1.503 -0.744 -1.235 0.337
N15 C14 #5 C17 #8 H15 8 1 1 5 0 58.392 -1.462 -0.744 -1.235 0.337
N16 N15 #6 C14 #5 C17 9 8 1 1 0 -135.627 0.274 0.000 -0.300 0.500
N16 N15 #6 C14 #5 H1 9 8 1 5 0 101.526 0.104 0.000 -0.300 0.500
C17 C14 #5 N15 #6 H2 1 1 8 23 0 94.971 0.301 -0.428 0.323 0.280
H13 C17 #8 C14 #5 H1 5 1 1 5 0 -58.277 -0.785 0.284 -1.386 0.314
H14 C17 #8 C14 #5 H1 5 1 1 5 0 60.808 -0.845 0.284 -1.386 0.314
H15 C17 #8 C14 #5 H1 5 1 1 5 0 -179.268 0.000 0.284 -1.386 0.314
H1 C14 #5 N15 #6 H2 5 1 8 23 0 -27.877 -0.041 -0.152 -0.440 0.357
N26 C27 #18 S28 #19 C29 66 63 44 63 0 1.022 0.002 0.000 7.000 0.000
N26 C27 #18 N30 #21 H24 66 63 40 28 0 16.808 0.301 0.000 3.600 0.000
N26 C27 #18 N30 #21 H25 66 63 40 28 0 154.562 0.664 0.000 3.600 0.000
N26 C25 #36 C29 #20 S28 66 64 63 44 0 -0.202 0.000 0.000 7.000 0.000
N26 C25 #36 C29 #20 H3 66 64 63 5 0 -179.569 0.000 0.000 7.000 0.000
N26 C25 #36 C21 #25 C19 66 64 3 3 1 -174.684 0.021 0.000 2.500 0.000
N26 C25 #36 C21 #25 N22 66 64 3 9 1 4.037 0.012 0.000 2.500 0.000
C27 N26 #17 C25 #36 C29 63 66 64 63 0 0.950 0.002 0.000 7.000 0.000
C27 N26 #17 C25 #36 C21 63 66 64 3 0 -179.560 0.000 0.000 7.000 0.000
C27 S28 #19 C29 #20 C25 63 44 63 64 0 -0.418 0.000 0.000 7.000 0.000
C27 S28 #19 C29 #20 H3 63 44 63 5 0 179.011 0.002 0.000 7.000 0.000
S28 C27 #18 N26 #17 C25 44 63 66 64 0 -1.300 0.004 0.000 7.000 0.000
S28 C27 #18 N30 #21 H24 44 63 40 28 0 -161.979 0.345 0.000 3.600 0.000
S28 C27 #18 N30 #21 H25 44 63 40 28 0 -24.226 0.606 0.000 3.600 0.000
S28 C29 #20 C25 #36 C21 44 63 64 3 0 -179.672 0.000 0.000 7.000 0.000
C29 S28 #19 C27 #18 N30 63 44 63 40 0 179.896 0.000 0.000 7.000 0.000
C29 C25 #36 C21 #25 C19 63 64 3 3 1 4.746 0.017 0.000 2.500 0.000
C29 C25 #36 C21 #25 N22 63 64 3 9 1 -176.533 0.009 0.000 2.500 0.000
N30 C27 #18 N26 #17 C25 40 63 66 64 0 179.845 0.000 0.000 7.000 0.000
N18 C19 #23 C21 #25 N22 10 3 3 9 1 -58.353 0.435 0.000 0.600 0.000
N18 C19 #23 C21 #25 C25 10 3 3 64 1 120.312 0.447 0.000 0.600 0.000
C19 C21 #25 N22 #26 O23 3 3 9 6 0 -2.454 0.029 0.000 16.000 0.000
O20 C19 #23 N18 #22 H16 7 3 10 28 0 -157.219 0.659 1.435 4.975 -0.454
O20 C19 #23 N18 #22 H17 7 3 10 28 0 -18.792 1.560 1.435 4.975 -0.454
O20 C19 #23 C21 #25 N22 7 3 3 9 1 122.966 0.422 0.000 0.600 0.000
O20 C19 #23 C21 #25 C25 7 3 3 64 1 -58.370 0.435 0.000 0.600 0.000
C21 C19 #23 N18 #22 H16 3 3 10 28 2 24.136 1.003 0.000 6.000 0.000
C21 C19 #23 N18 #22 H17 3 3 10 28 2 162.562 0.539 0.000 6.000 0.000
C21 N22 #26 O23 #27 C24 3 9 6 1 0 -173.068 0.052 0.000 3.600 0.000
C21 C25 #36 C29 #20 H3 3 64 63 5 0 0.962 0.002 0.000 7.000 0.000
N22 O23 #27 C24 #35 H18 9 6 1 5 0 -61.089 0.000 0.000 0.000 0.200
N22 O23 #27 C24 #35 H19 9 6 1 5 0 60.879 0.000 0.000 0.000 0.200
N22 O23 #27 C24 #35 H20 9 6 1 5 0 179.881 0.000 0.000 0.000 0.200
O23 N22 #26 C21 #25 C25 6 9 3 64 0 178.854 0.006 0.000 16.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.9947
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
3.980 8.786 36.257 -27.471 -7.066 2.260
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S13 #4 C10 #1 4.332 -0.122 0.081 -0.203 -4.850 4.180 0.128
C14 #5 S11 #2 4.173 -0.128 0.131 -0.259 -10.940 4.180 0.128
N15 #6 C10 #1 4.254 -0.061 0.030 -0.091 -10.239 3.984 0.070
N15 #6 S11 #2 3.870 -0.077 0.393 -0.470 13.602 4.215 0.134
N16 #7 C10 #1 2.923 0.973 1.823 -0.849 -9.692 3.867 0.069
C17 #8 C12 #3 3.689 -0.050 0.166 -0.216 0.000 3.961 0.068
C17 #8 N16 #7 3.570 -0.045 0.189 -0.233 0.000 3.867 0.069
H8 #9 C12 #3 2.877 0.194 0.443 -0.249 0.000 3.633 0.027
H8 #9 S13 #4 4.392 -0.032 0.010 -0.043 0.000 3.929 0.044
H8 #9 N16 #7 2.943 0.060 0.249 -0.189 0.000 3.489 0.031
H9 #10 C12 #3 2.940 0.133 0.350 -0.217 0.000 3.633 0.027
H9 #10 N16 #7 2.753 0.233 0.522 -0.290 0.000 3.489 0.031
H10 #11 C12 #3 3.681 -0.027 0.023 -0.050 0.000 3.633 0.027
H13 #12 S13 #4 2.985 0.582 1.109 -0.527 0.000 3.929 0.044
H13 #12 N15 #6 3.410 -0.020 0.069 -0.089 0.000 3.667 0.028
H14 #13 S13 #4 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044
H14 #13 N15 #6 2.730 0.475 0.850 -0.374 0.000 3.667 0.028
H15 #14 C12 #3 3.723 -0.027 0.020 -0.047 0.000 3.633 0.027
H15 #14 S13 #4 2.968 0.631 1.180 -0.548 0.000 3.929 0.044
H15 #14 N15 #6 2.729 0.477 0.851 -0.375 0.000 3.667 0.028
H15 #14 N16 #7 3.645 -0.029 0.018 -0.047 0.000 3.489 0.031
H1 #15 C12 #3 3.107 0.035 0.187 -0.152 0.000 3.633 0.027
H1 #15 N16 #7 2.995 0.035 0.203 -0.168 0.000 3.489 0.031
H1 #15 H13 #12 2.509 0.040 0.170 -0.129 0.000 2.970 0.022
H1 #15 H14 #13 2.517 0.037 0.163 -0.127 0.000 2.970 0.022
H1 #15 H15 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H2 #16 C12 #3 3.015 -0.017 0.101 -0.118 21.414 3.299 0.033
H2 #16 C17 #8 2.965 -0.012 0.115 -0.127 0.000 3.276 0.033
H2 #16 H14 #13 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021
H2 #16 H1 #15 2.263 0.100 0.265 -0.166 0.000 2.792 0.021
N30 #21 C29 #20 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068
N18 #22 C10 #1 4.122 -0.064 0.036 -0.100 -14.645 3.914 0.070
N18 #22 S11 #2 4.695 -0.091 0.027 -0.118 20.771 4.162 0.130
N18 #22 C12 #3 3.709 -0.058 0.148 -0.206 -51.725 3.938 0.070
N18 #22 S13 #4 4.530 -0.106 0.043 -0.149 21.518 4.162 0.130
N18 #22 C14 #5 4.064 -0.066 0.043 -0.109 -32.288 3.914 0.070
N18 #22 N15 #6 3.056 0.760 1.533 -0.773 49.357 3.962 0.072
N18 #22 N16 #7 3.025 0.555 1.233 -0.678 43.460 3.841 0.072
N18 #22 C17 #8 4.153 -0.062 0.032 -0.095 0.000 3.914 0.070
N18 #22 H8 #9 3.278 -0.018 0.085 -0.102 0.000 3.563 0.030
N18 #22 H15 #14 3.509 -0.030 0.036 -0.066 0.000 3.563 0.030
N18 #22 C29 #20 4.049 -0.068 0.069 -0.137 7.129 4.055 0.068
C19 #23 C10 #1 4.296 -0.056 0.024 -0.080 11.072 3.961 0.068
C19 #23 S11 #2 4.702 -0.093 0.029 -0.123 -16.332 4.198 0.129
C19 #23 C12 #3 3.937 -0.068 0.079 -0.146 38.406 3.984 0.068
C19 #23 S13 #4 4.507 -0.111 0.052 -0.163 -17.033 4.198 0.129
C19 #23 C14 #5 4.453 -0.048 0.015 -0.063 23.230 3.961 0.068
C19 #23 N15 #6 3.807 -0.062 0.133 -0.195 -31.298 4.006 0.070
C19 #23 N16 #7 3.691 -0.060 0.135 -0.195 -28.130 3.892 0.069
C19 #23 C17 #8 4.350 -0.053 0.020 -0.073 0.000 3.961 0.068
C19 #23 H8 #9 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027
C19 #23 H15 #14 3.466 -0.025 0.050 -0.075 0.000 3.633 0.027
C19 #23 N26 #17 3.883 -0.066 0.055 -0.120 -22.552 3.823 0.067
C19 #23 S28 #19 4.724 -0.091 0.028 -0.119 -3.506 4.198 0.129
C19 #23 C29 #20 3.032 1.230 2.166 -0.936 -5.600 4.095 0.067
O20 #24 C10 #1 3.744 -0.067 0.067 -0.134 -11.475 3.747 0.067
O20 #24 S11 #2 3.890 -0.106 0.182 -0.288 17.825 4.040 0.113
O20 #24 C12 #3 3.390 -0.013 0.252 -0.265 -40.282 3.776 0.066
O20 #24 S13 #4 3.892 -0.107 0.181 -0.287 17.813 4.040 0.113
O20 #24 C14 #5 4.325 -0.042 0.010 -0.052 -21.631 3.747 0.067
O20 #24 N15 #6 3.908 -0.065 0.048 -0.113 27.593 3.805 0.067
O20 #24 N16 #7 3.553 -0.070 0.103 -0.173 26.425 3.655 0.072
O20 #24 H8 #9 2.852 0.024 0.203 -0.180 0.000 3.280 0.036
O20 #24 H15 #14 3.554 -0.030 0.013 -0.043 0.000 3.280 0.036
O20 #24 S28 #19 4.824 -0.059 0.011 -0.070 3.107 4.040 0.113
O20 #24 C29 #20 3.144 0.340 0.847 -0.506 6.519 3.916 0.061
C21 #25 C27 #18 3.608 0.016 0.321 -0.305 16.864 4.095 0.067
C21 #25 S28 #19 3.981 -0.113 0.253 -0.366 -2.649 4.198 0.129
N22 #26 N26 #17 2.806 0.991 1.861 -0.870 25.288 3.709 0.071
N22 #26 C27 #18 4.095 -0.065 0.051 -0.117 -18.990 4.015 0.066
N22 #26 S28 #19 4.894 -0.069 0.013 -0.082 2.756 4.127 0.126
N22 #26 C29 #20 3.670 -0.034 0.205 -0.239 3.778 4.015 0.066
N22 #26 N18 #22 3.033 0.533 1.199 -0.666 33.158 3.841 0.072
N22 #26 O20 #24 3.425 -0.056 0.163 -0.219 20.958 3.655 0.072
O23 #27 N15 #6 4.417 -0.043 0.011 -0.054 9.308 3.827 0.069
O23 #27 C17 #8 3.878 -0.066 0.047 -0.113 0.000 3.771 0.068
O23 #27 H15 #14 2.984 -0.007 0.136 -0.143 0.000 3.325 0.035
O23 #27 N18 #22 2.790 1.195 2.147 -0.952 20.297 3.742 0.071
O23 #27 C19 #23 2.659 2.374 3.717 -1.343 -12.567 3.799 0.067
O23 #27 O20 #24 3.580 -0.075 0.063 -0.138 11.316 3.526 0.076
H16 #28 C21 #25 2.558 0.320 0.661 -0.341 18.939 3.299 0.033
H16 #28 O23 #27 2.300 -0.014 0.046 -0.060 -11.345 2.469 0.019
H17 #29 C10 #1 3.559 -0.027 0.011 -0.038 7.830 3.276 0.033
H17 #29 C12 #3 2.825 0.040 0.220 -0.180 31.282 3.299 0.033
H17 #29 C14 #5 3.282 -0.033 0.032 -0.065 18.438 3.276 0.033
H17 #29 N15 #6 2.144 0.086 0.222 -0.136 -32.316 2.657 0.017
H17 #29 N16 #7 2.014 0.139 0.307 -0.168 -29.943 2.561 0.018
H17 #29 H8 #9 2.924 -0.020 0.012 -0.031 0.000 2.792 0.021
H17 #29 H2 #16 2.715 -0.020 0.013 -0.034 15.999 2.614 0.022
H17 #29 O20 #24 2.499 -0.019 0.014 -0.033 -20.604 2.443 0.019
H17 #29 C21 #25 3.352 -0.032 0.027 -0.059 14.520 3.299 0.033
H18 #30 C21 #25 3.802 -0.025 0.015 -0.041 0.000 3.633 0.027
H18 #30 N22 #26 2.554 0.659 1.127 -0.469 0.000 3.489 0.031
H19 #31 C21 #25 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027
H19 #31 N22 #26 2.553 0.664 1.134 -0.471 0.000 3.489 0.031
H20 #32 C17 #8 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028
H20 #32 N22 #26 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031
H24 #33 N26 #17 2.502 -0.018 0.017 -0.036 -22.066 2.494 0.018
H25 #34 S28 #19 2.804 -0.030 0.028 -0.058 -2.793 2.793 0.030
C24 #35 C17 #8 4.377 -0.051 0.017 -0.068 0.000 3.938 0.068
C24 #35 H15 #14 3.631 -0.028 0.025 -0.053 0.000 3.599 0.028
C24 #35 N18 #22 4.144 -0.063 0.033 -0.096 -17.735 3.914 0.070
C24 #35 C19 #23 4.076 -0.065 0.047 -0.112 14.196 3.961 0.068
C24 #35 C21 #25 3.470 0.028 0.349 -0.321 10.620 3.961 0.068
C24 #35 H16 #28 3.500 -0.029 0.014 -0.043 9.690 3.276 0.033
C25 #36 N30 #21 3.515 0.051 0.395 -0.344 -8.720 4.055 0.068
C25 #36 N18 #22 3.582 0.012 0.316 -0.305 -7.747 4.055 0.068
C25 #36 O20 #24 3.113 0.403 0.943 -0.540 -6.338 3.916 0.061
C25 #36 O23 #27 3.621 -0.038 0.179 -0.216 -2.079 3.936 0.063
C25 #36 C24 #35 4.659 -0.044 0.012 -0.055 2.788 4.075 0.067
H3 #37 N26 #17 3.374 -0.034 0.033 -0.066 -6.168 3.368 0.034
H3 #37 C27 #18 3.475 -0.013 0.074 -0.087 4.898 3.793 0.025
H3 #37 N18 #22 3.835 -0.025 0.011 -0.037 -10.258 3.563 0.030
H3 #37 C19 #23 2.860 0.213 0.472 -0.259 10.783 3.633 0.027
H3 #37 O20 #24 2.662 0.166 0.447 -0.281 -10.469 3.280 0.036
H3 #37 C21 #25 2.928 0.143 0.366 -0.223 6.723 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL 981051406
New Structure Name/Conformational Index: BSALAP01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR O1 #2 OC=C N1 #3 N=C N2 #4 NPYD
C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB
C5 #9 CB C6 #10 CB C7 #11 C=N C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB
H1 #17 HOCC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 O1 #2 6 N1 #3 9 N2 #4 38
C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37
C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37
H1 #17 29 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.111 O1 #2 -0.532 N1 #3 -0.629 N2 #4 -0.620
C1 #5 -0.150 C2 #6 0.111 C3 #7 -0.150 C4 #8 -0.150
C5 #9 0.083 C6 #10 0.086 C7 #11 0.304 C8 #12 0.489
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 0.160
H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
H5 #21 0.060 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
H9 #25 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.84069
Bond Stretching 2.08356
Angle Bending 3.69628
Out-of-Plane Bending 0.00928
Stretch-Bend 0.67161
Bond Torsion
Rotatable Bonds 0.74195
Ring Bonds 0.02002
Total Torsion 0.76197
Nonbonded
vdW Repulsion 66.65932
vdW Attraction -29.50836
Net vdW 37.15096
Electrostatic -37.53298
RMS gradient = 3.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C2 #6 13 37 0 1.891 1.891 0.000 0.000 3.031
O1 #2 C5 #9 6 37 0 1.368 1.376 -0.008 0.028 5.614
O1 #2 H1 #17 6 29 0 0.984 0.973 0.011 0.063 7.839
N1 #3 C7 #11 9 3 0 1.296 1.290 0.006 0.029 10.077
N1 #3 C8 #12 9 37 1 1.403 1.393 0.010 0.039 5.529
N2 #4 C8 #12 38 37 0 1.350 1.333 0.017 0.119 5.737
N2 #4 C12 #16 38 37 0 1.351 1.333 0.018 0.136 5.737
C1 #5 C2 #6 37 37 0 1.395 1.374 0.021 0.177 5.573
C1 #5 C6 #10 37 37 0 1.399 1.374 0.025 0.231 5.573
C1 #5 H2 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C2 #6 C3 #7 37 37 0 1.395 1.374 0.021 0.175 5.573
C3 #7 C4 #8 37 37 0 1.396 1.374 0.022 0.178 5.573
C3 #7 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #8 C5 #9 37 37 0 1.393 1.374 0.019 0.135 5.573
C4 #8 H4 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #9 C6 #10 37 37 0 1.401 1.374 0.027 0.273 5.573
C6 #10 C7 #11 37 3 1 1.479 1.457 0.022 0.144 4.488
C7 #11 H5 #21 3 5 0 1.106 1.101 0.005 0.009 4.650
C8 #12 C9 #13 37 37 0 1.388 1.374 0.014 0.078 5.573
C9 #13 C10 #14 37 37 0 1.392 1.374 0.018 0.127 5.573
C9 #13 H6 #22 37 5 0 1.084 1.084 0.000 0.000 5.306
C10 #14 C11 #15 37 37 0 1.389 1.374 0.015 0.085 5.573
C10 #14 H7 #23 37 5 0 1.086 1.084 0.002 0.002 5.306
C11 #15 C12 #16 37 37 0 1.385 1.374 0.011 0.048 5.573
C11 #15 H8 #24 37 5 0 1.084 1.084 0.000 0.000 5.306
C12 #16 H9 #25 37 5 0 1.086 1.084 0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 2.0836
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C5 O1 #2 H1 37 6 29 0 106.879 105.409 1.470 0.034 0.726
C7 N1 #3 C8 3 9 37 1 117.515 111.663 5.852 0.853 1.185
C8 N2 #4 C12 37 38 37 0 117.029 115.406 1.623 0.062 1.085
C2 C1 #5 C6 37 37 37 0 119.384 119.977 -0.593 0.005 0.669
C2 C1 #5 H2 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C6 C1 #5 H2 37 37 5 0 120.553 120.571 -0.018 0.000 0.563
BR1 C2 #6 C1 13 37 37 0 119.601 118.117 1.484 0.044 0.917
BR1 C2 #6 C3 13 37 37 0 119.607 118.117 1.490 0.044 0.917
C1 C2 #6 C3 37 37 37 0 120.792 119.977 0.815 0.010 0.669
C2 C3 #7 C4 37 37 37 0 119.739 119.977 -0.238 0.001 0.669
C2 C3 #7 H3 37 37 5 0 120.816 120.571 0.245 0.001 0.563
C4 C3 #7 H3 37 37 5 0 119.444 120.571 -1.127 0.016 0.563
C3 C4 #8 C5 37 37 37 0 119.821 119.977 -0.156 0.000 0.669
C3 C4 #8 H4 37 37 5 0 120.291 120.571 -0.280 0.001 0.563
C5 C4 #8 H4 37 37 5 0 119.888 120.571 -0.683 0.006 0.563
O1 C5 #9 C4 6 37 37 0 116.629 116.495 0.134 0.000 0.968
O1 C5 #9 C6 6 37 37 0 122.946 116.495 6.451 0.843 0.968
C4 C5 #9 C6 37 37 37 0 120.425 119.977 0.448 0.003 0.669
C1 C6 #10 C5 37 37 37 0 119.839 119.977 -0.138 0.000 0.669
C1 C6 #10 C7 37 37 3 1 117.996 114.475 3.521 0.212 0.798
C5 C6 #10 C7 37 37 3 1 122.165 114.475 7.690 0.979 0.798
N1 C7 #11 C6 9 3 37 1 121.150 119.569 1.581 0.054 0.997
N1 C7 #11 H5 9 3 5 0 122.588 119.491 3.097 0.128 0.623
C6 C7 #11 H5 37 3 5 1 116.260 116.400 -0.140 0.000 0.564
N1 C8 #12 N2 9 37 38 1 118.139 117.591 0.548 0.007 1.137
N1 C8 #12 C9 9 37 37 1 118.962 121.003 -2.041 0.090 0.974
N2 C8 #12 C9 38 37 37 0 122.863 126.139 -3.276 0.143 0.596
C8 C9 #13 C10 37 37 37 0 118.940 119.977 -1.037 0.016 0.669
C8 C9 #13 H6 37 37 5 0 120.185 120.571 -0.386 0.002 0.563
C10 C9 #13 H6 37 37 5 0 120.875 120.571 0.304 0.001 0.563
C9 C10 #14 C11 37 37 37 0 119.117 119.977 -0.860 0.011 0.669
C9 C10 #14 H7 37 37 5 0 120.304 120.571 -0.267 0.001 0.563
C11 C10 #14 H7 37 37 5 0 120.579 120.571 0.008 0.000 0.563
C10 C11 #15 C12 37 37 37 0 118.073 119.977 -1.904 0.054 0.669
C10 C11 #15 H8 37 37 5 0 121.165 120.571 0.594 0.004 0.563
C12 C11 #15 H8 37 37 5 0 120.761 120.571 0.190 0.000 0.563
N2 C12 #16 C11 38 37 37 0 123.975 126.139 -2.164 0.062 0.596
N2 C12 #16 H9 38 37 5 0 115.138 115.588 -0.450 0.003 0.693
C11 C12 #16 H9 37 37 5 0 120.887 120.571 0.316 0.001 0.563
TOTAL ANGLE STRAIN ENERGY = 3.6963
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C5 O1 #2 H1 37 6 29 0 106.879 1.470 -0.008 -0.007 0.241
H1 O1 #2 C5 29 6 37 0 106.879 1.470 0.011 0.005 0.130
C7 N1 #3 C8 3 9 37 2 117.515 5.852 0.006 0.028 0.300
C8 N1 #3 C7 37 9 3 2 117.515 5.852 0.010 0.044 0.300
C8 N2 #4 C12 37 38 37 0 117.029 1.623 0.017 -0.024 -0.342
C12 N2 #4 C8 37 38 37 0 117.029 1.623 0.018 -0.026 -0.342
C2 C1 #5 C6 37 37 37 0 119.384 -0.593 0.021 0.013 -0.411
C6 C1 #5 C2 37 37 37 0 119.384 -0.593 0.025 0.015 -0.411
C2 C1 #5 H2 37 37 5 0 120.062 -0.509 0.021 -0.007 0.250
H2 C1 #5 C2 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C6 C1 #5 H2 37 37 5 0 120.553 -0.018 0.025 0.000 0.250
H2 C1 #5 C6 5 37 37 0 120.553 -0.018 0.003 0.000 0.279
BR1 C2 #6 C1 13 37 37 0 119.601 1.484 0.000 0.000 0.500
C1 C2 #6 BR1 37 37 13 0 119.601 1.484 0.021 0.024 0.300
BR1 C2 #6 C3 13 37 37 0 119.607 1.490 0.000 0.000 0.500
C3 C2 #6 BR1 37 37 13 0 119.607 1.490 0.021 0.024 0.300
C1 C2 #6 C3 37 37 37 0 120.792 0.815 0.021 -0.018 -0.411
C3 C2 #6 C1 37 37 37 0 120.792 0.815 0.021 -0.018 -0.411
C2 C3 #7 C4 37 37 37 0 119.739 -0.238 0.021 0.005 -0.411
C4 C3 #7 C2 37 37 37 0 119.739 -0.238 0.022 0.005 -0.411
C2 C3 #7 H3 37 37 5 0 120.816 0.245 0.021 0.003 0.250
H3 C3 #7 C2 5 37 37 0 120.816 0.245 0.003 0.001 0.279
C4 C3 #7 H3 37 37 5 0 119.444 -1.127 0.022 -0.015 0.250
H3 C3 #7 C4 5 37 37 0 119.444 -1.127 0.003 -0.002 0.279
C3 C4 #8 C5 37 37 37 0 119.821 -0.156 0.022 0.003 -0.411
C5 C4 #8 C3 37 37 37 0 119.821 -0.156 0.019 0.003 -0.411
C3 C4 #8 H4 37 37 5 0 120.291 -0.280 0.022 -0.004 0.250
H4 C4 #8 C3 5 37 37 0 120.291 -0.280 0.003 -0.001 0.279
C5 C4 #8 H4 37 37 5 0 119.888 -0.683 0.019 -0.008 0.250
H4 C4 #8 C5 5 37 37 0 119.888 -0.683 0.003 -0.001 0.279
O1 C5 #9 C4 6 37 37 0 116.629 0.134 -0.008 -0.002 0.830
C4 C5 #9 O1 37 37 6 0 116.629 0.134 0.019 0.002 0.339
O1 C5 #9 C6 6 37 37 0 122.946 6.451 -0.008 -0.110 0.830
C6 C5 #9 O1 37 37 6 0 122.946 6.451 0.027 0.147 0.339
C4 C5 #9 C6 37 37 37 0 120.425 0.448 0.019 -0.009 -0.411
C6 C5 #9 C4 37 37 37 0 120.425 0.448 0.027 -0.012 -0.411
C1 C6 #10 C5 37 37 37 0 119.839 -0.138 0.025 0.004 -0.411
C5 C6 #10 C1 37 37 37 0 119.839 -0.138 0.027 0.004 -0.411
C1 C6 #10 C7 37 37 3 1 117.996 3.521 0.025 0.047 0.217
C7 C6 #10 C1 3 37 37 1 117.996 3.521 0.022 0.034 0.179
C5 C6 #10 C7 37 37 3 1 122.165 7.690 0.027 0.112 0.217
C7 C6 #10 C5 3 37 37 1 122.165 7.690 0.022 0.074 0.179
N1 C7 #11 C6 9 3 37 2 121.150 1.581 0.006 0.008 0.300
C6 C7 #11 N1 37 3 9 2 121.150 1.581 0.022 0.026 0.300
N1 C7 #11 H5 9 3 5 0 122.588 3.097 0.006 0.033 0.669
H5 C7 #11 N1 5 3 9 0 122.588 3.097 0.005 0.001 0.037
C6 C7 #11 H5 37 3 5 2 116.260 -0.140 0.022 -0.002 0.300
H5 C7 #11 C6 5 3 37 2 116.260 -0.140 0.005 0.000 0.100
N1 C8 #12 N2 9 37 38 1 118.139 0.548 0.010 0.004 0.300
N2 C8 #12 N1 38 37 9 1 118.139 0.548 0.017 0.007 0.300
N1 C8 #12 C9 9 37 37 1 118.962 -2.041 0.010 -0.015 0.300
C9 C8 #12 N1 37 37 9 1 118.962 -2.041 0.014 -0.022 0.300
N2 C8 #12 C9 38 37 37 0 122.863 -3.276 0.017 0.066 -0.466
C9 C8 #12 N2 37 37 38 0 122.863 -3.276 0.014 0.049 -0.424
C8 C9 #13 C10 37 37 37 0 118.940 -1.037 0.014 0.015 -0.411
C10 C9 #13 C8 37 37 37 0 118.940 -1.037 0.018 0.019 -0.411
C8 C9 #13 H6 37 37 5 0 120.185 -0.386 0.014 -0.003 0.250
H6 C9 #13 C8 5 37 37 0 120.185 -0.386 0.000 0.000 0.279
C10 C9 #13 H6 37 37 5 0 120.875 0.304 0.018 0.003 0.250
H6 C9 #13 C10 5 37 37 0 120.875 0.304 0.000 0.000 0.279
C9 C10 #14 C11 37 37 37 0 119.117 -0.860 0.018 0.016 -0.411
C11 C10 #14 C9 37 37 37 0 119.117 -0.860 0.015 0.013 -0.411
C9 C10 #14 H7 37 37 5 0 120.304 -0.267 0.018 -0.003 0.250
H7 C10 #14 C9 5 37 37 0 120.304 -0.267 0.002 0.000 0.279
C11 C10 #14 H7 37 37 5 0 120.579 0.008 0.015 0.000 0.250
H7 C10 #14 C11 5 37 37 0 120.579 0.008 0.002 0.000 0.279
C10 C11 #15 C12 37 37 37 0 118.073 -1.904 0.015 0.029 -0.411
C12 C11 #15 C10 37 37 37 0 118.073 -1.904 0.011 0.022 -0.411
C10 C11 #15 H8 37 37 5 0 121.165 0.594 0.015 0.006 0.250
H8 C11 #15 C10 5 37 37 0 121.165 0.594 0.000 0.000 0.279
C12 C11 #15 H8 37 37 5 0 120.761 0.190 0.011 0.001 0.250
H8 C11 #15 C12 5 37 37 0 120.761 0.190 0.000 0.000 0.279
N2 C12 #16 C11 38 37 37 0 123.975 -2.164 0.018 0.047 -0.466
C11 C12 #16 N2 37 37 38 0 123.975 -2.164 0.011 0.025 -0.424
N2 C12 #16 H9 38 37 5 0 115.138 -0.450 0.018 -0.008 0.389
H9 C12 #16 N2 5 37 38 0 115.138 -0.450 0.002 -0.001 0.267
C11 C12 #16 H9 37 37 5 0 120.887 0.316 0.011 0.002 0.250
H9 C12 #16 C11 5 37 37 0 120.887 0.316 0.002 0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6716
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H2 #18 37 37 37 5 0.000 0.000 0.015
C2 C1 H2 C6 #10 37 37 5 37 0.000 0.000 0.015
C6 C1 H2 C2 #6 37 37 5 37 0.000 0.000 0.015
BR1 C2 C1 C3 #7 13 37 37 37 0.000 0.000 0.035
BR1 C2 C3 C1 #5 13 37 37 37 0.000 0.000 0.035
C1 C2 C3 BR1 #1 37 37 37 13 0.000 0.000 0.035
C2 C3 C4 H3 #19 37 37 37 5 -0.059 0.000 0.015
C2 C3 H3 C4 #8 37 37 5 37 0.059 0.000 0.015
C4 C3 H3 C2 #6 37 37 5 37 -0.059 0.000 0.015
C3 C4 C5 H4 #20 37 37 37 5 -0.081 0.000 0.015
C3 C4 H4 C5 #9 37 37 5 37 0.081 0.000 0.015
C5 C4 H4 C3 #7 37 37 5 37 -0.081 0.000 0.015
O1 C5 C4 C6 #10 6 37 37 37 -0.078 0.000 0.048
O1 C5 C6 C4 #8 6 37 37 37 0.083 0.000 0.048
C4 C5 C6 O1 #2 37 37 37 6 -0.080 0.000 0.048
C1 C6 C5 C7 #11 37 37 37 3 0.000 0.000 0.027
C1 C6 C7 C5 #9 37 37 3 37 0.000 0.000 0.027
C5 C6 C7 C1 #5 37 37 3 37 0.000 0.000 0.027
N1 C7 C6 H5 #21 9 3 37 5 0.439 0.000 0.081
N1 C7 H5 C6 #10 9 3 5 37 -0.446 0.000 0.081
C6 C7 H5 N1 #3 37 3 5 9 0.419 0.000 0.081
N1 C8 N2 C9 #13 9 37 38 37 -1.841 0.003 0.035
N1 C8 C9 N2 #4 9 37 37 38 1.856 0.003 0.035
N2 C8 C9 N1 #3 38 37 37 9 -1.933 0.003 0.035
C8 C9 C10 H6 #22 37 37 37 5 -0.068 0.000 0.015
C8 C9 H6 C10 #14 37 37 5 37 0.069 0.000 0.015
C10 C9 H6 C8 #12 37 37 5 37 -0.069 0.000 0.015
C9 C10 C11 H7 #23 37 37 37 5 -0.231 0.000 0.015
C9 C10 H7 C11 #15 37 37 5 37 0.234 0.000 0.015
C11 C10 H7 C9 #13 37 37 5 37 -0.235 0.000 0.015
C10 C11 C12 H8 #24 37 37 37 5 -0.215 0.000 0.015
C10 C11 H8 C12 #16 37 37 5 37 0.221 0.000 0.015
C12 C11 H8 C10 #14 37 37 5 37 -0.220 0.000 0.015
N2 C12 C11 H9 #25 38 37 37 5 0.098 0.000 0.046
N2 C12 H9 C11 #15 38 37 5 37 -0.090 0.000 0.046
C11 C12 H9 N2 #4 37 37 5 38 0.095 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0093
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C2 #6 C1 #5 C6 13 37 37 37 0 -179.957 0.000 0.000 7.000 0.000
BR1 C2 #6 C1 #5 H2 13 37 37 5 0 0.052 0.000 0.000 7.000 0.000
BR1 C2 #6 C3 #7 C4 13 37 37 37 0 -179.973 0.000 0.000 7.000 0.000
BR1 C2 #6 C3 #7 H3 13 37 37 5 0 -0.042 0.000 0.000 7.000 0.000
O1 C5 #9 C4 #8 C3 6 37 37 37 0 179.824 0.000 0.000 7.000 0.000
O1 C5 #9 C4 #8 H4 6 37 37 5 0 -0.083 0.000 0.000 7.000 0.000
O1 C5 #9 C6 #10 C1 6 37 37 37 0 -179.748 0.000 0.000 7.000 0.000
O1 C5 #9 C6 #10 C7 6 37 37 3 0 0.284 0.000 0.000 7.000 0.000
N1 C7 #11 C6 #10 C1 9 3 37 37 1 -178.814 0.001 0.000 2.500 0.000
N1 C7 #11 C6 #10 C5 9 3 37 37 1 1.154 0.001 0.000 2.500 0.000
N1 C8 #12 N2 #4 C12 9 37 38 37 0 178.381 0.006 0.000 7.000 0.000
N1 C8 #12 C9 #13 C10 9 37 37 37 0 -178.513 0.005 0.000 7.000 0.000
N1 C8 #12 C9 #13 H6 9 37 37 5 0 1.409 0.004 0.000 7.000 0.000
N2 C8 #12 N1 #3 C7 38 37 9 3 1 27.717 0.389 0.000 1.800 0.000
N2 C8 #12 C9 #13 C10 38 37 37 37 0 -0.722 0.001 0.000 7.000 0.000
N2 C8 #12 C9 #13 H6 38 37 37 5 0 179.199 0.001 0.000 7.000 0.000
N2 C12 #16 C11 #15 C10 38 37 37 37 0 -0.197 0.000 0.000 7.000 0.000
N2 C12 #16 C11 #15 H8 38 37 37 5 0 -179.947 0.000 0.000 7.000 0.000
C1 C2 #6 C3 #7 C4 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000
C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.980 0.000 0.000 7.000 0.000
C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.157 0.000 0.000 7.000 0.000
C1 C6 #10 C7 #11 H5 37 37 3 5 1 0.696 0.000 0.000 2.500 0.000
C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.124 0.000 0.000 7.000 0.000
C2 C1 #5 C6 #10 C7 37 37 37 3 0 179.846 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 H4 37 37 37 5 0 179.890 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 H2 37 37 37 5 0 -179.969 0.000 0.000 7.000 0.000
C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000
C4 C5 #9 O1 #2 H1 37 37 6 29 0 -178.715 0.001 0.000 2.801 0.000
C4 C5 #9 C6 #10 C7 37 37 37 3 0 -179.812 0.000 0.000 7.000 0.000
C5 C4 #8 C3 #7 H3 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000
C5 C6 #10 C1 #5 H2 37 37 37 5 0 179.867 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H5 37 37 3 5 1 -179.335 0.000 0.000 2.500 0.000
C6 C5 #9 O1 #2 H1 37 37 6 29 0 1.192 0.001 0.000 2.801 0.000
C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000
C6 C7 #11 N1 #3 C8 37 3 9 37 0 -179.241 0.003 0.000 16.000 0.000
C7 N1 #3 C8 #12 C9 3 9 37 37 1 -154.387 0.336 0.000 1.800 0.000
C7 C6 #10 C1 #5 H2 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000
C8 N1 #3 C7 #11 H5 37 9 3 5 0 1.279 0.008 0.000 16.000 0.000
C8 N2 #4 C12 #16 C11 37 38 37 37 0 -0.105 0.000 0.000 7.000 0.000
C8 N2 #4 C12 #16 H9 37 38 37 5 0 -179.997 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.385 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H7 37 37 37 5 0 -179.883 0.000 0.000 7.000 0.000
C9 C8 #12 N2 #4 C12 37 37 38 37 0 0.573 0.001 0.000 7.000 0.000
C9 C10 #14 C11 #15 C12 37 37 37 37 0 0.047 0.000 0.000 7.000 0.000
C9 C10 #14 C11 #15 H8 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000
C10 C11 #15 C12 #16 H9 37 37 37 5 0 179.688 0.000 0.000 7.000 0.000
C11 C10 #14 C9 #13 H6 37 37 37 5 0 -179.535 0.000 0.000 7.000 0.000
C12 C11 #15 C10 #14 H7 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000
H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000
H6 C9 #13 C10 #14 H7 5 37 37 5 0 0.196 0.000 0.000 7.000 0.000
H7 C10 #14 C11 #15 H8 5 37 37 5 0 0.065 0.000 0.000 7.000 0.000
H8 C11 #15 C12 #16 H9 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.7620
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.360 37.151 66.659 -29.508 -37.533 0.742
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O1 #2 2.667 1.743 2.911 -1.168 40.931 3.682 0.073
C1 #5 O1 #2 3.694 -0.050 0.140 -0.190 5.314 3.936 0.063
C1 #5 N1 #3 3.656 -0.030 0.214 -0.244 6.340 4.015 0.066
C2 #6 O1 #2 4.147 -0.057 0.032 -0.089 -4.677 3.936 0.063
C3 #7 O1 #2 3.635 -0.040 0.170 -0.211 5.399 3.936 0.063
C4 #8 BR1 #1 4.158 -0.158 0.223 -0.382 0.985 4.265 0.162
C4 #8 N1 #3 4.287 -0.058 0.028 -0.086 7.224 4.015 0.066
C4 #8 C1 #5 2.802 3.862 5.684 -1.822 1.965 4.193 0.068
C5 #9 BR1 #1 4.671 -0.128 0.050 -0.178 -0.644 4.265 0.162
C5 #9 N1 #3 2.896 1.677 2.774 -1.097 -4.387 4.015 0.066
C5 #9 C2 #6 2.780 4.164 6.078 -1.914 0.806 4.193 0.068
C6 #10 BR1 #1 4.158 -0.158 0.223 -0.382 -0.566 4.265 0.162
C6 #10 N2 #4 4.153 -0.062 0.040 -0.101 -4.222 3.995 0.065
C6 #10 C3 #7 2.796 3.943 5.789 -1.847 -1.131 4.193 0.068
C7 #11 O1 #2 2.934 0.699 1.416 -0.717 -13.504 3.799 0.067
C7 #11 N2 #4 2.698 2.522 3.925 -1.403 -17.072 3.869 0.068
C7 #11 C2 #6 3.751 -0.036 0.201 -0.237 2.209 4.095 0.067
C7 #11 C3 #7 4.274 -0.063 0.039 -0.101 -3.500 4.095 0.067
C7 #11 C4 #8 3.793 -0.045 0.175 -0.221 -2.953 4.095 0.067
C8 #12 O1 #2 3.976 -0.062 0.055 -0.117 -21.477 3.936 0.063
C8 #12 C1 #5 4.772 -0.045 0.013 -0.058 -5.051 4.193 0.068
C8 #12 C5 #9 4.298 -0.066 0.049 -0.115 3.081 4.193 0.068
C8 #12 C6 #10 3.693 0.017 0.327 -0.310 2.805 4.193 0.068
C9 #13 O1 #2 4.515 -0.040 0.010 -0.051 5.810 3.936 0.063
C9 #13 C6 #10 4.794 -0.044 0.012 -0.056 -0.886 4.193 0.068
C9 #13 C7 #11 3.531 0.064 0.415 -0.351 -3.170 4.095 0.067
C10 #14 N1 #3 3.673 -0.035 0.202 -0.237 6.311 4.015 0.066
C10 #14 N2 #4 2.796 2.320 3.630 -1.311 8.139 3.995 0.065
C10 #14 C7 #11 4.677 -0.044 0.012 -0.056 -3.201 4.095 0.067
C11 #15 N1 #3 4.142 -0.064 0.044 -0.108 7.474 4.015 0.066
C11 #15 C8 #12 2.740 4.786 6.888 -2.101 -6.549 4.193 0.068
C12 #16 N1 #3 3.585 -0.006 0.272 -0.278 -6.895 4.015 0.066
C12 #16 C7 #11 4.032 -0.067 0.081 -0.148 3.954 4.095 0.067
C12 #16 C9 #13 2.718 5.151 7.360 -2.209 -2.159 4.193 0.068
H1 #17 N1 #3 1.791 0.633 0.988 -0.356 -51.069 2.561 0.018
H1 #17 C4 #8 3.157 -0.022 0.080 -0.102 -5.242 3.403 0.031
H1 #17 C6 #10 2.427 0.903 1.459 -0.557 3.901 3.403 0.031
H1 #17 C7 #11 2.387 0.796 1.327 -0.531 18.628 3.299 0.033
H1 #17 C8 #12 3.025 0.001 0.136 -0.135 23.766 3.403 0.031
H1 #17 C9 #13 3.547 -0.029 0.018 -0.048 -6.232 3.403 0.031
H2 #18 BR1 #1 2.959 0.732 1.388 -0.656 -1.378 3.900 0.055
H2 #18 C3 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #18 C4 #8 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H2 #18 C5 #9 3.411 -0.006 0.092 -0.098 0.890 3.793 0.025
H2 #18 C7 #11 2.671 0.552 0.954 -0.402 4.171 3.633 0.027
H3 #19 BR1 #1 2.973 0.686 1.323 -0.637 -1.372 3.900 0.055
H3 #19 C1 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H3 #19 C5 #9 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025
H3 #19 C6 #10 3.883 -0.024 0.018 -0.042 1.092 3.793 0.025
H4 #20 O1 #2 2.563 0.377 0.759 -0.382 -7.614 3.325 0.035
H4 #20 C1 #5 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025
H4 #20 C2 #6 3.401 -0.005 0.095 -0.100 1.201 3.793 0.025
H4 #20 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025
H4 #20 H3 #19 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H5 #21 N2 #4 2.408 1.163 1.814 -0.651 -5.025 3.450 0.032
H5 #21 C1 #5 2.636 0.940 1.455 -0.515 -0.835 3.793 0.025
H5 #21 C2 #6 4.029 -0.022 0.011 -0.033 0.542 3.793 0.025
H5 #21 C5 #9 3.479 -0.014 0.072 -0.086 0.349 3.793 0.025
H5 #21 C8 #12 2.559 1.272 1.892 -0.621 2.800 3.793 0.025
H5 #21 C9 #13 3.876 -0.024 0.019 -0.043 -0.761 3.793 0.025
H5 #21 C12 #16 3.656 -0.023 0.039 -0.062 0.860 3.793 0.025
H5 #21 H2 #18 2.367 0.137 0.325 -0.188 1.237 2.970 0.022
H6 #22 N1 #3 2.629 0.456 0.846 -0.390 -8.772 3.489 0.031
H6 #22 N2 #4 3.376 -0.032 0.042 -0.074 -6.761 3.450 0.032
H6 #22 C7 #11 3.852 -0.025 0.013 -0.037 3.878 3.633 0.027
H6 #22 C11 #15 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H6 #22 C12 #16 3.802 -0.025 0.024 -0.048 2.069 3.793 0.025
H7 #23 C8 #12 3.384 -0.002 0.101 -0.103 5.319 3.793 0.025
H7 #23 C12 #16 3.373 0.000 0.106 -0.106 1.746 3.793 0.025
H7 #23 H6 #22 2.496 0.046 0.179 -0.133 2.201 2.970 0.022
H8 #24 N2 #4 3.387 -0.032 0.040 -0.072 -6.738 3.450 0.032
H8 #24 C8 #12 3.823 -0.024 0.022 -0.047 6.288 3.793 0.025
H8 #24 C9 #13 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H8 #24 H7 #23 2.502 0.043 0.175 -0.131 2.195 2.970 0.022
H9 #25 C8 #12 3.266 0.025 0.155 -0.130 5.509 3.793 0.025
H9 #25 C9 #13 3.803 -0.025 0.024 -0.048 -1.939 3.793 0.025
H9 #25 C10 #14 3.376 0.000 0.105 -0.105 -1.636 3.793 0.025
H9 #25 H8 #24 2.497 0.046 0.179 -0.133 2.200 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER 981051406
New Structure Name/Conformational Index: BUPSLB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PTET S1 #2 S-P C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC
H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC
H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC
H10 #17 HC H11 #18 HC H12 #19 HC P1A #20 PTET
S1A #21 S-P C1A #22 CR C5A #23 CR C2A #24 CR
C3A #25 CR C4A #26 CR H10A #27 HC H11A #28 HC
H12A #29 HC H1A #30 HC H2A #31 HC H3A #32 HC
H4A #33 HC H5A #34 HC H6A #35 HC H7A #36 HC
H8A #37 HC H9A #38 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 S1 #2 72 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5
H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5
H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5
H10 #17 5 H11 #18 5 H12 #19 5 P1A #20 25
S1A #21 72 C1A #22 1 C5A #23 1 C2A #24 1
C3A #25 1 C4A #26 1 H10A #27 5 H11A #28 5
H12A #29 5 H1A #30 5 H2A #31 5 H3A #32 5
H4A #33 5 H5A #34 5 H6A #35 5 H7A #36 5
H8A #37 5 H9A #38 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 S1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.000
S1A #21 0.000 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000
C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000
H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000
H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000
H8A #37 0.000 H9A #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.677 S1 #2 -0.677 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.677
S1A #21 -0.677 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000
C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000
H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000
H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000
H8A #37 0.000 H9A #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 56.93024
Bond Stretching 4.17572
Angle Bending 8.31109
Out-of-Plane Bending 0.00000
Stretch-Bend 1.15406
Bond Torsion
Rotatable Bonds 1.84630
Ring Bonds 0.00000
Total Torsion 1.84630
Nonbonded
vdW Repulsion 64.25334
vdW Attraction -44.53028
Net vdW 19.72306
Electrostatic 21.72001
RMS gradient = 2.57E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 S1 #2 25 72 0 1.965 1.950 0.015 0.056 3.744
P1 #1 C1 #3 25 1 0 1.886 1.810 0.076 1.056 2.980
P1 #1 C5 #7 25 1 0 1.808 1.810 -0.002 0.001 2.980
P1 #1 P1A #20 25 25 0 2.267 2.253 0.014 0.021 1.514
C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.222 4.258
C1 #3 C3 #5 1 1 0 1.548 1.508 0.040 0.446 4.258
C1 #3 C4 #6 1 1 0 1.539 1.508 0.031 0.275 4.258
C2 #4 H1 #8 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H2 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2 #4 H3 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #5 H4 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #5 H5 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H6 #13 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #6 H7 #14 1 5 0 1.097 1.093 0.004 0.004 4.766
C4 #6 H8 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766
C4 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 H10 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H11 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766
C5 #7 H12 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
P1A #20 S1A #21 25 72 0 1.965 1.950 0.015 0.056 3.744
P1A #20 C1A #22 25 1 0 1.886 1.810 0.076 1.056 2.980
P1A #20 C5A #23 25 1 0 1.808 1.810 -0.002 0.001 2.980
C1A #22 C2A #24 1 1 0 1.536 1.508 0.028 0.222 4.258
C1A #22 C3A #25 1 1 0 1.548 1.508 0.040 0.446 4.258
C1A #22 C4A #26 1 1 0 1.539 1.508 0.031 0.275 4.258
C5A #23 H10A #27 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5A #23 H11A #28 1 5 0 1.091 1.093 -0.002 0.002 4.766
C5A #23 H12A #29 1 5 0 1.093 1.093 0.000 0.000 4.766
C2A #24 H1A #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C2A #24 H2A #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2A #24 H3A #32 1 5 0 1.096 1.093 0.003 0.003 4.766
C3A #25 H4A #33 1 5 0 1.096 1.093 0.003 0.004 4.766
C3A #25 H5A #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #25 H6A #35 1 5 0 1.094 1.093 0.001 0.001 4.766
C4A #26 H7A #36 1 5 0 1.097 1.093 0.004 0.004 4.766
C4A #26 H8A #37 1 5 0 1.088 1.093 -0.005 0.007 4.766
C4A #26 H9A #38 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.1757
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 P1 #1 C1 72 25 1 0 112.981 111.306 1.675 0.059 0.976
S1 P1 #1 C5 72 25 1 0 112.022 111.306 0.716 0.011 0.976
S1 P1 #1 P1A 72 25 25 0 111.630 106.612 5.018 0.474 0.890
C1 P1 #1 C5 1 25 1 0 102.314 99.158 3.156 0.229 1.072
C1 P1 #1 P1A 1 25 25 0 111.486 100.707 10.779 2.007 0.852
C5 P1 #1 P1A 1 25 25 0 105.827 100.707 5.120 0.472 0.852
P1 C1 #3 C2 25 1 1 0 110.606 112.356 -1.750 0.055 0.803
P1 C1 #3 C3 25 1 1 0 110.207 112.356 -2.149 0.082 0.803
P1 C1 #3 C4 25 1 1 0 113.467 112.356 1.111 0.022 0.803
C2 C1 #3 C3 1 1 1 0 107.775 109.608 -1.833 0.063 0.851
C2 C1 #3 C4 1 1 1 0 108.132 109.608 -1.476 0.041 0.851
C3 C1 #3 C4 1 1 1 0 106.413 109.608 -3.195 0.195 0.851
C1 C2 #4 H1 1 1 5 0 111.343 110.549 0.794 0.009 0.636
C1 C2 #4 H2 1 1 5 0 110.777 110.549 0.228 0.001 0.636
C1 C2 #4 H3 1 1 5 0 111.486 110.549 0.937 0.012 0.636
H1 C2 #4 H2 5 1 5 0 108.176 108.836 -0.660 0.005 0.516
H1 C2 #4 H3 5 1 5 0 107.922 108.836 -0.914 0.010 0.516
H2 C2 #4 H3 5 1 5 0 106.957 108.836 -1.879 0.040 0.516
C1 C3 #5 H4 1 1 5 0 111.401 110.549 0.852 0.010 0.636
C1 C3 #5 H5 1 1 5 0 111.130 110.549 0.581 0.005 0.636
C1 C3 #5 H6 1 1 5 0 111.621 110.549 1.072 0.016 0.636
H4 C3 #5 H5 5 1 5 0 107.780 108.836 -1.056 0.013 0.516
H4 C3 #5 H6 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H5 C3 #5 H6 5 1 5 0 107.750 108.836 -1.086 0.013 0.516
C1 C4 #6 H7 1 1 5 0 111.113 110.549 0.564 0.004 0.636
C1 C4 #6 H8 1 1 5 0 112.014 110.549 1.465 0.030 0.636
C1 C4 #6 H9 1 1 5 0 111.681 110.549 1.132 0.018 0.636
H7 C4 #6 H8 5 1 5 0 106.968 108.836 -1.868 0.040 0.516
H7 C4 #6 H9 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
H8 C4 #6 H9 5 1 5 0 107.745 108.836 -1.091 0.014 0.516
P1 C5 #7 H10 25 1 5 0 110.913 109.486 1.427 0.022 0.487
P1 C5 #7 H11 25 1 5 0 111.591 109.486 2.105 0.047 0.487
P1 C5 #7 H12 25 1 5 0 110.703 109.486 1.217 0.016 0.487
H10 C5 #7 H11 5 1 5 0 107.906 108.836 -0.930 0.010 0.516
H10 C5 #7 H12 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H11 C5 #7 H12 5 1 5 0 107.100 108.836 -1.736 0.034 0.516
P1 P1A #20 S1A 25 25 72 0 111.630 106.612 5.018 0.474 0.890
P1 P1A #20 C1A 25 25 1 0 111.486 100.707 10.779 2.007 0.852
P1 P1A #20 C5A 25 25 1 0 105.827 100.707 5.120 0.472 0.852
S1A P1A #20 C1A 72 25 1 0 112.981 111.306 1.675 0.059 0.976
S1A P1A #20 C5A 72 25 1 0 112.022 111.306 0.716 0.011 0.976
C1A P1A #20 C5A 1 25 1 0 102.314 99.158 3.156 0.229 1.072
P1A C1A #22 C2A 25 1 1 0 110.606 112.356 -1.750 0.055 0.803
P1A C1A #22 C3A 25 1 1 0 110.207 112.356 -2.149 0.082 0.803
P1A C1A #22 C4A 25 1 1 0 113.467 112.356 1.111 0.022 0.803
C2A C1A #22 C3A 1 1 1 0 107.775 109.608 -1.833 0.063 0.851
C2A C1A #22 C4A 1 1 1 0 108.132 109.608 -1.476 0.041 0.851
C3A C1A #22 C4A 1 1 1 0 106.413 109.608 -3.195 0.195 0.851
P1A C5A #23 H10A 25 1 5 0 110.913 109.486 1.427 0.022 0.487
P1A C5A #23 H11A 25 1 5 0 111.591 109.486 2.105 0.047 0.487
P1A C5A #23 H12A 25 1 5 0 110.703 109.486 1.217 0.016 0.487
H10A C5A #23 H11A 5 1 5 0 107.906 108.836 -0.930 0.010 0.516
H10A C5A #23 H12A 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H11A C5A #23 H12A 5 1 5 0 107.100 108.836 -1.736 0.034 0.516
C1A C2A #24 H1A 1 1 5 0 111.343 110.549 0.794 0.009 0.636
C1A C2A #24 H2A 1 1 5 0 110.777 110.549 0.228 0.001 0.636
C1A C2A #24 H3A 1 1 5 0 111.486 110.549 0.937 0.012 0.636
H1A C2A #24 H2A 5 1 5 0 108.176 108.836 -0.660 0.005 0.516
H1A C2A #24 H3A 5 1 5 0 107.922 108.836 -0.914 0.010 0.516
H2A C2A #24 H3A 5 1 5 0 106.956 108.836 -1.880 0.040 0.516
C1A C3A #25 H4A 1 1 5 0 111.401 110.549 0.852 0.010 0.636
C1A C3A #25 H5A 1 1 5 0 111.130 110.549 0.581 0.005 0.636
C1A C3A #25 H6A 1 1 5 0 111.621 110.549 1.072 0.016 0.636
H4A C3A #25 H5A 5 1 5 0 107.780 108.836 -1.056 0.013 0.516
H4A C3A #25 H6A 5 1 5 0 106.944 108.836 -1.892 0.041 0.516
H5A C3A #25 H6A 5 1 5 0 107.754 108.836 -1.082 0.013 0.516
C1A C4A #26 H7A 1 1 5 0 111.113 110.549 0.564 0.004 0.636
C1A C4A #26 H8A 1 1 5 0 112.014 110.549 1.465 0.030 0.636
C1A C4A #26 H9A 1 1 5 0 111.681 110.549 1.132 0.018 0.636
H7A C4A #26 H8A 5 1 5 0 106.968 108.836 -1.868 0.040 0.516
H7A C4A #26 H9A 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
H8A C4A #26 H9A 5 1 5 0 107.745 108.836 -1.091 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 8.3111
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 P1 #1 C1 72 25 1 0 112.981 1.675 0.015 0.015 0.250
C1 P1 #1 S1 1 25 72 0 112.981 1.675 0.076 0.079 0.250
S1 P1 #1 C5 72 25 1 0 112.022 0.716 0.015 0.007 0.250
C5 P1 #1 S1 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250
S1 P1 #1 P1A 72 25 25 0 111.630 5.018 0.015 0.046 0.250
P1A P1 #1 S1 25 25 72 0 111.630 5.018 0.014 0.044 0.250
C1 P1 #1 C5 1 25 1 0 102.314 3.156 0.076 0.180 0.300
C5 P1 #1 C1 1 25 1 0 102.314 3.156 -0.002 -0.004 0.300
C1 P1 #1 P1A 1 25 25 0 111.486 10.779 0.076 0.511 0.250
P1A P1 #1 C1 25 25 1 0 111.486 10.779 0.014 0.095 0.250
C5 P1 #1 P1A 1 25 25 0 105.827 5.120 -0.002 -0.006 0.250
P1A P1 #1 C5 25 25 1 0 105.827 5.120 0.014 0.045 0.250
P1 C1 #3 C2 25 1 1 0 110.606 -1.750 0.076 -0.166 0.500
C2 C1 #3 P1 1 1 25 0 110.606 -1.750 0.028 -0.037 0.300
P1 C1 #3 C3 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500
C3 C1 #3 P1 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300
P1 C1 #3 C4 25 1 1 0 113.467 1.111 0.076 0.105 0.500
C4 C1 #3 P1 1 1 25 0 113.467 1.111 0.031 0.026 0.300
C2 C1 #3 C3 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206
C3 C1 #3 C2 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206
C2 C1 #3 C4 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206
C4 C1 #3 C2 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206
C3 C1 #3 C4 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206
C4 C1 #3 C3 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206
C1 C2 #4 H1 1 1 5 0 111.343 0.794 0.028 0.013 0.227
H1 C2 #4 C1 5 1 1 0 111.343 0.794 0.001 0.000 0.070
C1 C2 #4 H2 1 1 5 0 110.777 0.228 0.028 0.004 0.227
H2 C2 #4 C1 5 1 1 0 110.777 0.228 -0.001 0.000 0.070
C1 C2 #4 H3 1 1 5 0 111.486 0.937 0.028 0.015 0.227
H3 C2 #4 C1 5 1 1 0 111.486 0.937 0.003 0.001 0.070
H1 C2 #4 H2 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
H2 C2 #4 H1 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115
H1 C2 #4 H3 5 1 5 0 107.922 -0.914 0.001 0.000 0.115
H3 C2 #4 H1 5 1 5 0 107.922 -0.914 0.003 -0.001 0.115
H2 C2 #4 H3 5 1 5 0 106.957 -1.879 -0.001 0.000 0.115
H3 C2 #4 H2 5 1 5 0 106.957 -1.879 0.003 -0.002 0.115
C1 C3 #5 H4 1 1 5 0 111.401 0.852 0.040 0.019 0.227
H4 C3 #5 C1 5 1 1 0 111.401 0.852 0.003 0.000 0.070
C1 C3 #5 H5 1 1 5 0 111.130 0.581 0.040 0.013 0.227
H5 C3 #5 C1 5 1 1 0 111.130 0.581 0.001 0.000 0.070
C1 C3 #5 H6 1 1 5 0 111.621 1.072 0.040 0.024 0.227
H6 C3 #5 C1 5 1 1 0 111.621 1.072 0.001 0.000 0.070
H4 C3 #5 H5 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115
H5 C3 #5 H4 5 1 5 0 107.780 -1.056 0.001 0.000 0.115
H4 C3 #5 H6 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115
H6 C3 #5 H4 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115
H5 C3 #5 H6 5 1 5 0 107.750 -1.086 0.001 0.000 0.115
H6 C3 #5 H5 5 1 5 0 107.750 -1.086 0.001 0.000 0.115
C1 C4 #6 H7 1 1 5 0 111.113 0.564 0.031 0.010 0.227
H7 C4 #6 C1 5 1 1 0 111.113 0.564 0.004 0.000 0.070
C1 C4 #6 H8 1 1 5 0 112.014 1.465 0.031 0.026 0.227
H8 C4 #6 C1 5 1 1 0 112.014 1.465 -0.005 -0.001 0.070
C1 C4 #6 H9 1 1 5 0 111.681 1.132 0.031 0.020 0.227
H9 C4 #6 C1 5 1 1 0 111.681 1.132 0.001 0.000 0.070
H7 C4 #6 H8 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115
H8 C4 #6 H7 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115
H7 C4 #6 H9 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115
H9 C4 #6 H7 5 1 5 0 107.054 -1.782 0.001 -0.001 0.115
H8 C4 #6 H9 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115
H9 C4 #6 H8 5 1 5 0 107.745 -1.091 0.001 0.000 0.115
P1 C5 #7 H10 25 1 5 0 110.913 1.427 -0.002 -0.002 0.350
H10 C5 #7 P1 5 1 25 0 110.913 1.427 -0.001 0.000 0.050
P1 C5 #7 H11 25 1 5 0 111.591 2.105 -0.002 -0.003 0.350
H11 C5 #7 P1 5 1 25 0 111.591 2.105 -0.002 -0.001 0.050
P1 C5 #7 H12 25 1 5 0 110.703 1.217 -0.002 -0.002 0.350
H12 C5 #7 P1 5 1 25 0 110.703 1.217 0.000 0.000 0.050
H10 C5 #7 H11 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115
H11 C5 #7 H10 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115
H10 C5 #7 H12 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115
H12 C5 #7 H10 5 1 5 0 108.477 -0.359 0.000 0.000 0.115
H11 C5 #7 H12 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115
H12 C5 #7 H11 5 1 5 0 107.100 -1.736 0.000 0.000 0.115
P1 P1A #20 S1A 25 25 72 0 111.630 5.018 0.014 0.044 0.250
S1A P1A #20 P1 72 25 25 0 111.630 5.018 0.015 0.046 0.250
P1 P1A #20 C1A 25 25 1 0 111.486 10.779 0.014 0.095 0.250
C1A P1A #20 P1 1 25 25 0 111.486 10.779 0.076 0.511 0.250
P1 P1A #20 C5A 25 25 1 0 105.827 5.120 0.014 0.045 0.250
C5A P1A #20 P1 1 25 25 0 105.827 5.120 -0.002 -0.006 0.250
S1A P1A #20 C1A 72 25 1 0 112.981 1.675 0.015 0.015 0.250
C1A P1A #20 S1A 1 25 72 0 112.981 1.675 0.076 0.079 0.250
S1A P1A #20 C5A 72 25 1 0 112.022 0.716 0.015 0.007 0.250
C5A P1A #20 S1A 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250
C1A P1A #20 C5A 1 25 1 0 102.314 3.156 0.076 0.180 0.300
C5A P1A #20 C1A 1 25 1 0 102.314 3.156 -0.002 -0.004 0.300
P1A C1A #22 C2A 25 1 1 0 110.606 -1.750 0.076 -0.166 0.500
C2A C1A #22 P1A 1 1 25 0 110.606 -1.750 0.028 -0.037 0.300
P1A C1A #22 C3A 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500
C3A C1A #22 P1A 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300
P1A C1A #22 C4A 25 1 1 0 113.467 1.111 0.076 0.105 0.500
C4A C1A #22 P1A 1 1 25 0 113.467 1.111 0.031 0.026 0.300
C2A C1A #22 C3A 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206
C3A C1A #22 C2A 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206
C2A C1A #22 C4A 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206
C4A C1A #22 C2A 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206
C3A C1A #22 C4A 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206
C4A C1A #22 C3A 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206
P1A C5A #23 H10A 25 1 5 0 110.913 1.427 -0.002 -0.002 0.350
H10A C5A #23 P1A 5 1 25 0 110.913 1.427 -0.001 0.000 0.050
P1A C5A #23 H11A 25 1 5 0 111.591 2.105 -0.002 -0.003 0.350
H11A C5A #23 P1A 5 1 25 0 111.591 2.105 -0.002 -0.001 0.050
P1A C5A #23 H12A 25 1 5 0 110.703 1.217 -0.002 -0.002 0.350
H12A C5A #23 P1A 5 1 25 0 110.703 1.217 0.000 0.000 0.050
H10A C5A #23 H11A 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115
H11A C5A #23 H10A 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115
H10A C5A #23 H12A 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115
H12A C5A #23 H10A 5 1 5 0 108.477 -0.359 0.000 0.000 0.115
H11A C5A #23 H12A 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115
H12A C5A #23 H11A 5 1 5 0 107.100 -1.736 0.000 0.000 0.115
C1A C2A #24 H1A 1 1 5 0 111.343 0.794 0.028 0.013 0.227
H1A C2A #24 C1A 5 1 1 0 111.343 0.794 0.001 0.000 0.070
C1A C2A #24 H2A 1 1 5 0 110.777 0.228 0.028 0.004 0.227
H2A C2A #24 C1A 5 1 1 0 110.777 0.228 -0.001 0.000 0.070
C1A C2A #24 H3A 1 1 5 0 111.486 0.937 0.028 0.015 0.227
H3A C2A #24 C1A 5 1 1 0 111.486 0.937 0.003 0.001 0.070
H1A C2A #24 H2A 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
H2A C2A #24 H1A 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115
H1A C2A #24 H3A 5 1 5 0 107.922 -0.914 0.001 0.000 0.115
H3A C2A #24 H1A 5 1 5 0 107.922 -0.914 0.003 -0.001 0.115
H2A C2A #24 H3A 5 1 5 0 106.956 -1.880 -0.001 0.000 0.115
H3A C2A #24 H2A 5 1 5 0 106.956 -1.880 0.003 -0.002 0.115
C1A C3A #25 H4A 1 1 5 0 111.401 0.852 0.040 0.019 0.227
H4A C3A #25 C1A 5 1 1 0 111.401 0.852 0.003 0.000 0.070
C1A C3A #25 H5A 1 1 5 0 111.130 0.581 0.040 0.013 0.227
H5A C3A #25 C1A 5 1 1 0 111.130 0.581 0.001 0.000 0.070
C1A C3A #25 H6A 1 1 5 0 111.621 1.072 0.040 0.024 0.227
H6A C3A #25 C1A 5 1 1 0 111.621 1.072 0.001 0.000 0.070
H4A C3A #25 H5A 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115
H5A C3A #25 H4A 5 1 5 0 107.780 -1.056 0.001 0.000 0.115
H4A C3A #25 H6A 5 1 5 0 106.944 -1.892 0.003 -0.002 0.115
H6A C3A #25 H4A 5 1 5 0 106.944 -1.892 0.001 -0.001 0.115
H5A C3A #25 H6A 5 1 5 0 107.754 -1.082 0.001 0.000 0.115
H6A C3A #25 H5A 5 1 5 0 107.754 -1.082 0.001 0.000 0.115
C1A C4A #26 H7A 1 1 5 0 111.113 0.564 0.031 0.010 0.227
H7A C4A #26 C1A 5 1 1 0 111.113 0.564 0.004 0.000 0.070
C1A C4A #26 H8A 1 1 5 0 112.014 1.465 0.031 0.026 0.227
H8A C4A #26 C1A 5 1 1 0 112.014 1.465 -0.005 -0.001 0.070
C1A C4A #26 H9A 1 1 5 0 111.681 1.132 0.031 0.020 0.227
H9A C4A #26 C1A 5 1 1 0 111.681 1.132 0.001 0.000 0.070
H7A C4A #26 H8A 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115
H8A C4A #26 H7A 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115
H7A C4A #26 H9A 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115
H9A C4A #26 H7A 5 1 5 0 107.054 -1.782 0.001 -0.001 0.115
H8A C4A #26 H9A 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115
H9A C4A #26 H8A 5 1 5 0 107.745 -1.091 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1541
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #3 C2 #4 H1 25 1 1 5 0 48.846 0.024 0.000 0.000 0.295
P1 C1 #3 C2 #4 H2 25 1 1 5 0 -71.581 0.026 0.000 0.000 0.295
P1 C1 #3 C2 #4 H3 25 1 1 5 0 169.435 0.022 0.000 0.000 0.295
P1 C1 #3 C3 #5 H4 25 1 1 5 0 174.956 0.005 0.000 0.000 0.295
P1 C1 #3 C3 #5 H5 25 1 1 5 0 54.751 0.006 0.000 0.000 0.295
P1 C1 #3 C3 #5 H6 25 1 1 5 0 -65.564 0.006 0.000 0.000 0.295
P1 C1 #3 C4 #6 H7 25 1 1 5 0 178.778 0.000 0.000 0.000 0.295
P1 C1 #3 C4 #6 H8 25 1 1 5 0 59.204 0.000 0.000 0.000 0.295
P1 C1 #3 C4 #6 H9 25 1 1 5 0 -61.762 0.001 0.000 0.000 0.295
P1 P1A #20 C1A #22 C2A 25 25 1 1 0 -49.420 0.022 0.000 0.000 0.300
P1 P1A #20 C1A #22 C3A 25 25 1 1 0 -168.494 0.026 0.000 0.000 0.300
P1 P1A #20 C1A #22 C4A 25 25 1 1 0 72.295 0.030 0.000 0.000 0.300
P1 P1A #20 C5A #23 H10A 25 25 1 5 0 -47.036 0.033 0.000 0.000 0.300
P1 P1A #20 C5A #23 H11A 25 25 1 5 0 73.308 0.035 0.000 0.000 0.300
P1 P1A #20 C5A #23 H12A 25 25 1 5 0 -167.507 0.031 0.000 0.000 0.300
S1 P1 #1 C1 #3 C2 72 25 1 1 0 -77.251 0.057 0.000 0.000 0.300
S1 P1 #1 C1 #3 C3 72 25 1 1 0 41.822 0.063 0.000 0.000 0.300
S1 P1 #1 C1 #3 C4 72 25 1 1 0 161.034 0.068 0.000 0.000 0.300
S1 P1 #1 C5 #7 H10 72 25 1 5 0 168.904 0.020 0.000 0.000 0.243
S1 P1 #1 C5 #7 H11 72 25 1 5 0 48.560 0.021 0.000 0.000 0.243
S1 P1 #1 C5 #7 H12 72 25 1 5 0 -70.625 0.018 0.000 0.000 0.243
S1 P1 #1 P1A #20 S1A 72 25 25 72 0 -180.000 0.000 0.000 0.000 0.267
S1 P1 #1 P1A #20 C1A 72 25 25 1 0 -52.595 0.010 0.000 0.000 0.267
S1 P1 #1 P1A #20 C5A 72 25 25 1 0 57.881 0.001 0.000 0.000 0.267
C1 P1 #1 C5 #7 H10 1 25 1 5 0 -69.807 0.149 0.000 0.152 0.235
C1 P1 #1 C5 #7 H11 1 25 1 5 0 169.849 0.021 0.000 0.152 0.235
C1 P1 #1 C5 #7 H12 1 25 1 5 0 50.664 0.105 0.000 0.152 0.235
C1 P1 #1 P1A #20 S1A 1 25 25 72 0 52.595 0.010 0.000 0.000 0.267
C1 P1 #1 P1A #20 C1A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267
C1 P1 #1 P1A #20 C5A 1 25 25 1 0 -69.524 0.016 0.000 0.000 0.267
C2 C1 #3 P1 #1 C5 1 1 25 1 0 162.121 0.028 0.000 -0.207 0.232
C2 C1 #3 P1 #1 P1A 1 1 25 25 0 49.420 0.022 0.000 0.000 0.300
C2 C1 #3 C3 #5 H4 1 1 1 5 0 -64.259 -0.050 0.639 -0.630 0.264
C2 C1 #3 C3 #5 H5 1 1 1 5 0 175.536 0.001 0.639 -0.630 0.264
C2 C1 #3 C3 #5 H6 1 1 1 5 0 55.221 0.081 0.639 -0.630 0.264
C2 C1 #3 C4 #6 H7 1 1 1 5 0 55.693 0.073 0.639 -0.630 0.264
C2 C1 #3 C4 #6 H8 1 1 1 5 0 -63.882 -0.045 0.639 -0.630 0.264
C2 C1 #3 C4 #6 H9 1 1 1 5 0 175.153 0.001 0.639 -0.630 0.264
C3 C1 #3 P1 #1 C5 1 1 25 1 0 -78.805 -0.147 0.000 -0.207 0.232
C3 C1 #3 P1 #1 P1A 1 1 25 25 0 168.494 0.026 0.000 0.000 0.300
C3 C1 #3 C2 #4 H1 1 1 1 5 0 -71.689 -0.124 0.639 -0.630 0.264
C3 C1 #3 C2 #4 H2 1 1 1 5 0 167.884 0.005 0.639 -0.630 0.264
C3 C1 #3 C2 #4 H3 1 1 1 5 0 48.900 0.193 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H7 1 1 1 5 0 -59.860 0.009 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H8 1 1 1 5 0 -179.434 0.000 0.639 -0.630 0.264
C3 C1 #3 C4 #6 H9 1 1 1 5 0 59.600 0.013 0.639 -0.630 0.264
C4 C1 #3 P1 #1 C5 1 1 25 1 0 40.406 -0.031 0.000 -0.207 0.232
C4 C1 #3 P1 #1 P1A 1 1 25 25 0 -72.295 0.030 0.000 0.000 0.300
C4 C1 #3 C2 #4 H1 1 1 1 5 0 173.653 0.001 0.639 -0.630 0.264
C4 C1 #3 C2 #4 H2 1 1 1 5 0 53.225 0.115 0.639 -0.630 0.264
C4 C1 #3 C2 #4 H3 1 1 1 5 0 -65.759 -0.067 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H4 1 1 1 5 0 51.534 0.145 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H5 1 1 1 5 0 -68.670 -0.098 0.639 -0.630 0.264
C4 C1 #3 C3 #5 H6 1 1 1 5 0 171.014 0.003 0.639 -0.630 0.264
C5 P1 #1 P1A #20 S1A 1 25 25 72 0 -57.881 0.001 0.000 0.000 0.267
C5 P1 #1 P1A #20 C1A 1 25 25 1 0 69.525 0.016 0.000 0.000 0.267
C5 P1 #1 P1A #20 C5A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267
H10 C5 #7 P1 #1 P1A 5 1 25 25 0 47.036 0.033 0.000 0.000 0.300
H11 C5 #7 P1 #1 P1A 5 1 25 25 0 -73.308 0.035 0.000 0.000 0.300
H12 C5 #7 P1 #1 P1A 5 1 25 25 0 167.507 0.031 0.000 0.000 0.300
P1A C1A #22 C2A #24 H1A 25 1 1 5 0 -48.846 0.024 0.000 0.000 0.295
P1A C1A #22 C2A #24 H2A 25 1 1 5 0 71.581 0.026 0.000 0.000 0.295
P1A C1A #22 C2A #24 H3A 25 1 1 5 0 -169.435 0.022 0.000 0.000 0.295
P1A C1A #22 C3A #25 H4A 25 1 1 5 0 -174.956 0.005 0.000 0.000 0.295
P1A C1A #22 C3A #25 H5A 25 1 1 5 0 -54.751 0.006 0.000 0.000 0.295
P1A C1A #22 C3A #25 H6A 25 1 1 5 0 65.569 0.006 0.000 0.000 0.295
P1A C1A #22 C4A #26 H7A 25 1 1 5 0 -178.778 0.000 0.000 0.000 0.295
P1A C1A #22 C4A #26 H8A 25 1 1 5 0 -59.204 0.000 0.000 0.000 0.295
P1A C1A #22 C4A #26 H9A 25 1 1 5 0 61.762 0.001 0.000 0.000 0.295
S1A P1A #20 C1A #22 C2A 72 25 1 1 0 77.251 0.057 0.000 0.000 0.300
S1A P1A #20 C1A #22 C3A 72 25 1 1 0 -41.822 0.063 0.000 0.000 0.300
S1A P1A #20 C1A #22 C4A 72 25 1 1 0 -161.034 0.068 0.000 0.000 0.300
S1A P1A #20 C5A #23 H10A 72 25 1 5 0 -168.904 0.020 0.000 0.000 0.243
S1A P1A #20 C5A #23 H11A 72 25 1 5 0 -48.560 0.021 0.000 0.000 0.243
S1A P1A #20 C5A #23 H12A 72 25 1 5 0 70.625 0.018 0.000 0.000 0.243
C1A P1A #20 C5A #23 H10A 1 25 1 5 0 69.807 0.149 0.000 0.152 0.235
C1A P1A #20 C5A #23 H11A 1 25 1 5 0 -169.849 0.021 0.000 0.152 0.235
C1A P1A #20 C5A #23 H12A 1 25 1 5 0 -50.664 0.105 0.000 0.152 0.235
C5A P1A #20 C1A #22 C2A 1 25 1 1 0 -162.121 0.028 0.000 -0.207 0.232
C5A P1A #20 C1A #22 C3A 1 25 1 1 0 78.805 -0.147 0.000 -0.207 0.232
C5A P1A #20 C1A #22 C4A 1 25 1 1 0 -40.406 -0.031 0.000 -0.207 0.232
C2A C1A #22 C3A #25 H4A 1 1 1 5 0 64.259 -0.050 0.639 -0.630 0.264
C2A C1A #22 C3A #25 H5A 1 1 1 5 0 -175.536 0.001 0.639 -0.630 0.264
C2A C1A #22 C3A #25 H6A 1 1 1 5 0 -55.216 0.081 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H7A 1 1 1 5 0 -55.693 0.073 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H8A 1 1 1 5 0 63.882 -0.045 0.639 -0.630 0.264
C2A C1A #22 C4A #26 H9A 1 1 1 5 0 -175.153 0.001 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H1A 1 1 1 5 0 71.689 -0.124 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H2A 1 1 1 5 0 -167.884 0.005 0.639 -0.630 0.264
C3A C1A #22 C2A #24 H3A 1 1 1 5 0 -48.900 0.193 0.639 -0.630 0.264
C3A C1A #22 C4A #26 H7A 1 1 1 5 0 59.860 0.009 0.639 -0.630 0.264
C3A C1A #22 C4A #26 H8A 1 1 1 5 0 179.434 0.000 0.639 -0.630 0.264
C3A C1A #22 C4A #26 H9A 1 1 1 5 0 -59.600 0.013 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H1A 1 1 1 5 0 -173.653 0.001 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H2A 1 1 1 5 0 -53.225 0.115 0.639 -0.630 0.264
C4A C1A #22 C2A #24 H3A 1 1 1 5 0 65.759 -0.067 0.639 -0.630 0.264
C4A C1A #22 C3A #25 H4A 1 1 1 5 0 -51.534 0.145 0.639 -0.630 0.264
C4A C1A #22 C3A #25 H5A 1 1 1 5 0 68.670 -0.098 0.639 -0.630 0.264
C4A C1A #22 C3A #25 H6A 1 1 1 5 0 -171.009 0.003 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 1.8463
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
43.289 19.723 64.253 -44.530 21.720 1.846
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S1 #2 3.793 0.105 0.713 -0.608 0.000 4.393 0.117
C3 #5 S1 #2 3.409 1.128 2.337 -1.209 0.000 4.393 0.117
C4 #6 S1 #2 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117
C5 #7 C2 #4 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068
C5 #7 C3 #5 3.479 0.011 0.315 -0.304 0.000 3.938 0.068
C5 #7 C4 #6 3.104 0.516 1.151 -0.635 0.000 3.938 0.068
H1 #8 P1 #1 2.921 0.105 0.462 -0.357 0.000 3.449 0.061
H1 #8 S1 #2 3.321 0.252 0.587 -0.334 0.000 4.182 0.037
H1 #8 C3 #5 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H1 #8 C4 #6 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028
H2 #9 P1 #1 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061
H2 #9 S1 #2 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037
H2 #9 C3 #5 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H2 #9 C4 #6 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H3 #10 P1 #1 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061
H3 #10 C3 #5 2.654 0.543 0.946 -0.403 0.000 3.599 0.028
H3 #10 C4 #6 2.791 0.274 0.565 -0.292 0.000 3.599 0.028
H4 #11 P1 #1 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061
H4 #11 S1 #2 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037
H4 #11 C2 #4 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4 #11 C4 #6 2.650 0.553 0.960 -0.407 0.000 3.599 0.028
H4 #11 H3 #10 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H5 #12 P1 #1 2.969 0.061 0.383 -0.321 0.000 3.449 0.061
H5 #12 S1 #2 3.507 0.085 0.320 -0.235 0.000 4.182 0.037
H5 #12 C2 #4 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H5 #12 C4 #6 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H5 #12 C5 #7 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H6 #13 P1 #1 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061
H6 #13 S1 #2 3.011 0.964 1.589 -0.626 0.000 4.182 0.037
H6 #13 C2 #4 2.708 0.420 0.774 -0.355 0.000 3.599 0.028
H6 #13 C4 #6 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H6 #13 H1 #8 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H6 #13 H3 #10 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022
H7 #14 P1 #1 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061
H7 #14 C2 #4 2.704 0.428 0.785 -0.358 0.000 3.599 0.028
H7 #14 C3 #5 2.711 0.413 0.765 -0.352 0.000 3.599 0.028
H7 #14 H2 #9 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
H7 #14 H3 #10 2.555 0.022 0.137 -0.115 0.000 2.970 0.022
H7 #14 H4 #11 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H8 #15 P1 #1 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061
H8 #15 C2 #4 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H8 #15 C3 #5 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H8 #15 C5 #7 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H8 #15 H2 #9 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H9 #16 P1 #1 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061
H9 #16 C2 #4 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028
H9 #16 C3 #5 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H9 #16 C5 #7 2.690 0.457 0.826 -0.369 0.000 3.599 0.028
H9 #16 H4 #11 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022
H9 #16 H5 #12 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
H10 #17 S1 #2 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037
H10 #17 C1 #3 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H10 #17 C4 #6 2.864 0.183 0.431 -0.247 0.000 3.599 0.028
H10 #17 H8 #15 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022
H10 #17 H9 #16 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H11 #18 S1 #2 3.253 0.349 0.731 -0.382 0.000 4.182 0.037
H11 #18 C1 #3 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H12 #19 S1 #2 3.424 0.145 0.419 -0.275 0.000 4.182 0.037
H12 #19 C1 #3 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H12 #19 C3 #5 3.080 0.035 0.190 -0.155 0.000 3.599 0.028
H12 #19 C4 #6 3.132 0.017 0.156 -0.139 0.000 3.599 0.028
H12 #19 H5 #12 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H12 #19 H9 #16 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
P1A #20 C2 #4 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131
P1A #20 C4 #6 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131
P1A #20 H1 #8 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061
P1A #20 H2 #9 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061
P1A #20 H8 #15 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061
P1A #20 H10 #17 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061
P1A #20 H11 #18 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061
S1A #21 S1 #2 5.210 -0.202 0.069 -0.271 21.720 4.695 0.268
S1A #21 C1 #3 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117
S1A #21 C2 #4 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117
S1A #21 C4 #6 3.767 0.136 0.771 -0.635 0.000 4.393 0.117
S1A #21 C5 #7 3.889 0.013 0.530 -0.517 0.000 4.393 0.117
S1A #21 H2 #9 3.469 0.110 0.362 -0.252 0.000 4.182 0.037
S1A #21 H7 #14 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037
S1A #21 H8 #15 2.862 1.681 2.546 -0.865 0.000 4.182 0.037
S1A #21 H9 #16 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037
S1A #21 H10 #17 3.310 0.266 0.608 -0.341 0.000 4.182 0.037
S1A #21 H11 #18 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037
C1A #22 S1 #2 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117
C1A #22 C5 #7 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068
C1A #22 H11 #18 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028
C5A #23 S1 #2 3.889 0.013 0.530 -0.517 0.000 4.393 0.117
C5A #23 C1 #3 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068
C5A #23 C2 #4 3.461 0.021 0.335 -0.314 0.000 3.938 0.068
C5A #23 H1 #8 3.167 0.008 0.137 -0.129 0.000 3.599 0.028
C5A #23 H2 #9 2.937 0.116 0.326 -0.210 0.000 3.599 0.028
C2A #24 P1 #1 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131
C2A #24 S1 #2 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117
C2A #24 C5 #7 3.461 0.021 0.335 -0.314 0.000 3.938 0.068
C2A #24 H10 #17 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028
C2A #24 H11 #18 2.837 0.214 0.476 -0.263 0.000 3.599 0.028
C2A #24 S1A #21 3.793 0.105 0.713 -0.608 0.000 4.393 0.117
C2A #24 C5A #23 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068
C3A #25 S1A #21 3.409 1.128 2.337 -1.209 0.000 4.393 0.117
C3A #25 C5A #23 3.479 0.011 0.315 -0.304 0.000 3.938 0.068
C4A #26 P1 #1 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131
C4A #26 S1 #2 3.767 0.136 0.771 -0.635 0.000 4.393 0.117
C4A #26 S1A #21 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117
C4A #26 C5A #23 3.104 0.516 1.151 -0.635 0.000 3.938 0.068
H10A #27 P1 #1 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061
H10A #27 S1 #2 3.310 0.266 0.608 -0.341 0.000 4.182 0.037
H10A #27 C2 #4 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028
H10A #27 H1 #8 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
H10A #27 S1A #21 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037
H10A #27 C1A #22 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H10A #27 C4A #26 2.864 0.183 0.431 -0.247 0.000 3.599 0.028
H11A #28 P1 #1 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061
H11A #28 S1 #2 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037
H11A #28 C1 #3 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028
H11A #28 C2 #4 2.837 0.214 0.476 -0.263 0.000 3.599 0.028
H11A #28 H1 #8 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H11A #28 H2 #9 2.147 0.531 0.882 -0.352 0.000 2.970 0.022
H11A #28 S1A #21 3.253 0.349 0.731 -0.382 0.000 4.182 0.037
H11A #28 C1A #22 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H12A #29 S1A #21 3.424 0.145 0.419 -0.275 0.000 4.182 0.037
H12A #29 C1A #22 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H12A #29 C3A #25 3.080 0.035 0.190 -0.155 0.000 3.599 0.028
H12A #29 C4A #26 3.132 0.017 0.156 -0.139 0.000 3.599 0.028
H1A #30 P1 #1 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061
H1A #30 C5 #7 3.167 0.008 0.137 -0.129 0.000 3.599 0.028
H1A #30 H10 #17 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
H1A #30 H11 #18 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H1A #30 P1A #20 2.921 0.105 0.462 -0.357 0.000 3.449 0.061
H1A #30 S1A #21 3.321 0.252 0.587 -0.334 0.000 4.182 0.037
H1A #30 C3A #25 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H1A #30 C4A #26 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028
H2A #31 P1 #1 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061
H2A #31 S1 #2 3.469 0.110 0.362 -0.252 0.000 4.182 0.037
H2A #31 C5 #7 2.937 0.116 0.326 -0.210 0.000 3.599 0.028
H2A #31 H11 #18 2.147 0.531 0.882 -0.352 0.000 2.970 0.022
H2A #31 P1A #20 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061
H2A #31 S1A #21 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037
H2A #31 C3A #25 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H2A #31 C4A #26 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H3A #32 P1A #20 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061
H3A #32 C3A #25 2.654 0.543 0.946 -0.403 0.000 3.599 0.028
H3A #32 C4A #26 2.791 0.274 0.565 -0.292 0.000 3.599 0.028
H4A #33 P1A #20 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061
H4A #33 S1A #21 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037
H4A #33 C2A #24 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4A #33 C4A #26 2.650 0.553 0.960 -0.407 0.000 3.599 0.028
H4A #33 H3A #32 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H5A #34 P1A #20 2.969 0.061 0.383 -0.321 0.000 3.449 0.061
H5A #34 S1A #21 3.507 0.085 0.320 -0.235 0.000 4.182 0.037
H5A #34 C5A #23 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H5A #34 C2A #24 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H5A #34 C4A #26 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H5A #34 H12A #29 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H6A #35 P1A #20 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061
H6A #35 S1A #21 3.011 0.964 1.589 -0.625 0.000 4.182 0.037
H6A #35 C2A #24 2.708 0.420 0.774 -0.355 0.000 3.599 0.028
H6A #35 C4A #26 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H6A #35 H1A #30 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H6A #35 H3A #32 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022
H7A #36 S1 #2 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037
H7A #36 P1A #20 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061
H7A #36 C2A #24 2.704 0.428 0.785 -0.358 0.000 3.599 0.028
H7A #36 C3A #25 2.711 0.413 0.765 -0.352 0.000 3.599 0.028
H7A #36 H2A #31 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
H7A #36 H3A #32 2.555 0.022 0.137 -0.115 0.000 2.970 0.022
H7A #36 H4A #33 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H8A #37 P1 #1 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061
H8A #37 S1 #2 2.862 1.681 2.546 -0.865 0.000 4.182 0.037
H8A #37 P1A #20 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061
H8A #37 C5A #23 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H8A #37 C2A #24 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H8A #37 C3A #25 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H8A #37 H10A #27 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022
H8A #37 H2A #31 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H9A #38 S1 #2 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037
H9A #38 P1A #20 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061
H9A #38 C5A #23 2.690 0.457 0.826 -0.369 0.000 3.599 0.028
H9A #38 C2A #24 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028
H9A #38 C3A #25 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H9A #38 H10A #27 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H9A #38 H12A #29 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H9A #38 H4A #33 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022
H9A #38 H5A #34 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE 981051406
New Structure Name/Conformational Index: BUPSLD10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PTET P2 #2 PTET S1 #3 S-P S2 #4 S-P
S3 #5 S C11 #6 CR C12 #7 CR C13 #8 CR
C14 #9 CR C15 #10 CR C21 #11 CR C22 #12 CR
C23 #13 CR C24 #14 CR C25 #15 CR H121 #16 HC
H122 #17 HC H123 #18 HC H131 #19 HC H132 #20 HC
H133 #21 HC H141 #22 HC H142 #23 HC H143 #24 HC
H151 #25 HC H152 #26 HC H153 #27 HC H221 #28 HC
H222 #29 HC H223 #30 HC H231 #31 HC H232 #32 HC
H233 #33 HC H241 #34 HC H242 #35 HC H243 #36 HC
H251 #37 HC H252 #38 HC H253 #39 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 P2 #2 25 S1 #3 72 S2 #4 72
S3 #5 15 C11 #6 1 C12 #7 1 C13 #8 1
C14 #9 1 C15 #10 1 C21 #11 1 C22 #12 1
C23 #13 1 C24 #14 1 C25 #15 1 H121 #16 5
H122 #17 5 H123 #18 5 H131 #19 5 H132 #20 5
H133 #21 5 H141 #22 5 H142 #23 5 H143 #24 5
H151 #25 5 H152 #26 5 H153 #27 5 H221 #28 5
H222 #29 5 H223 #30 5 H231 #31 5 H232 #32 5
H233 #33 5 H241 #34 5 H242 #35 5 H243 #36 5
H251 #37 5 H252 #38 5 H253 #39 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 S2 #4 0.000
S3 #5 0.000 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000
C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000
H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000
H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000
H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000
H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000
H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000
H251 #37 0.000 H252 #38 0.000 H253 #39 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.925 P2 #2 0.925 S1 #3 -0.677 S2 #4 -0.677
S3 #5 -0.496 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000
C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000
H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000
H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000
H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000
H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000
H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000
H251 #37 0.000 H252 #38 0.000 H253 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -16.46524
Bond Stretching 5.38558
Angle Bending 3.90493
Out-of-Plane Bending 0.00000
Stretch-Bend -0.75361
Bond Torsion
Rotatable Bonds 0.75078
Ring Bonds 0.00000
Total Torsion 0.75078
Nonbonded
vdW Repulsion 62.75849
vdW Attraction -43.96560
Net vdW 18.79289
Electrostatic -44.54580
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 S1 #3 25 72 0 1.964 1.950 0.014 0.050 3.744
P1 #1 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319
P1 #1 C11 #6 25 1 0 1.906 1.810 0.096 1.651 2.980
P1 #1 C15 #10 25 1 0 1.808 1.810 -0.002 0.001 2.980
P2 #2 S2 #4 25 72 0 1.964 1.950 0.014 0.050 3.744
P2 #2 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319
P2 #2 C21 #11 25 1 0 1.906 1.810 0.096 1.649 2.980
P2 #2 C25 #15 25 1 0 1.808 1.810 -0.002 0.001 2.980
C11 #6 C12 #7 1 1 0 1.543 1.508 0.035 0.351 4.258
C11 #6 C13 #8 1 1 0 1.542 1.508 0.034 0.325 4.258
C11 #6 C14 #9 1 1 0 1.541 1.508 0.033 0.304 4.258
C12 #7 H121 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C12 #7 H122 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #7 H123 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C13 #8 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #8 H132 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #8 H133 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #9 H141 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #9 H142 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #9 H143 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C15 #10 H151 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #10 H152 #26 1 5 0 1.092 1.093 -0.001 0.000 4.766
C15 #10 H153 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C21 #11 C22 #12 1 1 0 1.543 1.508 0.035 0.351 4.258
C21 #11 C23 #13 1 1 0 1.542 1.508 0.034 0.325 4.258
C21 #11 C24 #14 1 1 0 1.541 1.508 0.033 0.305 4.258
C22 #12 H221 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C22 #12 H222 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #12 H223 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
C23 #13 H231 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C23 #13 H232 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C23 #13 H233 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #14 H241 #34 1 5 0 1.093 1.093 0.000 0.000 4.766
C24 #14 H242 #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C24 #14 H243 #36 1 5 0 1.096 1.093 0.003 0.003 4.766
C25 #15 H251 #37 1 5 0 1.093 1.093 0.000 0.000 4.766
C25 #15 H252 #38 1 5 0 1.092 1.093 -0.001 0.000 4.766
C25 #15 H253 #39 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 5.3856
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 P1 #1 S3 72 25 15 0 116.835 119.729 -2.894 0.175 0.933
S1 P1 #1 C11 72 25 1 0 112.278 111.306 0.972 0.020 0.976
S1 P1 #1 C15 72 25 1 0 111.752 111.306 0.446 0.004 0.976
S3 P1 #1 C11 15 25 1 0 104.923 103.431 1.492 0.052 1.074
S3 P1 #1 C15 15 25 1 0 107.633 103.431 4.202 0.404 1.074
C11 P1 #1 C15 1 25 1 0 102.196 99.158 3.038 0.212 1.072
S2 P2 #2 S3 72 25 15 0 116.838 119.729 -2.891 0.174 0.933
S2 P2 #2 C21 72 25 1 0 112.275 111.306 0.969 0.020 0.976
S2 P2 #2 C25 72 25 1 0 111.751 111.306 0.445 0.004 0.976
S3 P2 #2 C21 15 25 1 0 104.926 103.431 1.495 0.052 1.074
S3 P2 #2 C25 15 25 1 0 107.635 103.431 4.204 0.404 1.074
C21 P2 #2 C25 1 25 1 0 102.192 99.158 3.034 0.212 1.072
P1 S3 #5 P2 25 15 25 0 105.750 99.505 6.245 0.774 0.947
P1 C11 #6 C12 25 1 1 0 109.728 112.356 -2.628 0.124 0.803
P1 C11 #6 C13 25 1 1 0 111.024 112.356 -1.332 0.032 0.803
P1 C11 #6 C14 25 1 1 0 111.572 112.356 -0.784 0.011 0.803
C12 C11 #6 C13 1 1 1 0 108.121 109.608 -1.487 0.042 0.851
C12 C11 #6 C14 1 1 1 0 108.266 109.608 -1.342 0.034 0.851
C13 C11 #6 C14 1 1 1 0 108.020 109.608 -1.588 0.048 0.851
C11 C12 #7 H121 1 1 5 0 111.435 110.549 0.886 0.011 0.636
C11 C12 #7 H122 1 1 5 0 111.250 110.549 0.701 0.007 0.636
C11 C12 #7 H123 1 1 5 0 111.336 110.549 0.787 0.009 0.636
H121 C12 #7 H122 5 1 5 0 107.570 108.836 -1.266 0.018 0.516
H121 C12 #7 H123 5 1 5 0 107.421 108.836 -1.415 0.023 0.516
H122 C12 #7 H123 5 1 5 0 107.628 108.836 -1.208 0.017 0.516
C11 C13 #8 H131 1 1 5 0 111.142 110.549 0.593 0.005 0.636
C11 C13 #8 H132 1 1 5 0 111.465 110.549 0.916 0.012 0.636
C11 C13 #8 H133 1 1 5 0 111.597 110.549 1.048 0.015 0.636
H131 C13 #8 H132 5 1 5 0 107.455 108.836 -1.381 0.022 0.516
H131 C13 #8 H133 5 1 5 0 107.403 108.836 -1.433 0.023 0.516
H132 C13 #8 H133 5 1 5 0 107.563 108.836 -1.273 0.018 0.516
C11 C14 #9 H141 1 1 5 0 111.768 110.549 1.219 0.021 0.636
C11 C14 #9 H142 1 1 5 0 111.455 110.549 0.906 0.011 0.636
C11 C14 #9 H143 1 1 5 0 111.093 110.549 0.544 0.004 0.636
H141 C14 #9 H142 5 1 5 0 107.640 108.836 -1.196 0.016 0.516
H141 C14 #9 H143 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H142 C14 #9 H143 5 1 5 0 107.254 108.836 -1.582 0.029 0.516
P1 C15 #10 H151 25 1 5 0 111.060 109.486 1.574 0.026 0.487
P1 C15 #10 H152 25 1 5 0 111.536 109.486 2.050 0.044 0.487
P1 C15 #10 H153 25 1 5 0 110.392 109.486 0.906 0.009 0.487
H151 C15 #10 H152 5 1 5 0 108.312 108.836 -0.524 0.003 0.516
H151 C15 #10 H153 5 1 5 0 106.951 108.836 -1.885 0.041 0.516
H152 C15 #10 H153 5 1 5 0 108.434 108.836 -0.402 0.002 0.516
P2 C21 #11 C22 25 1 1 0 109.732 112.356 -2.624 0.123 0.803
P2 C21 #11 C23 25 1 1 0 111.033 112.356 -1.323 0.031 0.803
P2 C21 #11 C24 25 1 1 0 111.575 112.356 -0.781 0.011 0.803
C22 C21 #11 C23 1 1 1 0 108.115 109.608 -1.493 0.042 0.851
C22 C21 #11 C24 1 1 1 0 108.257 109.608 -1.351 0.034 0.851
C23 C21 #11 C24 1 1 1 0 108.017 109.608 -1.591 0.048 0.851
C21 C22 #12 H221 1 1 5 0 111.334 110.549 0.785 0.009 0.636
C21 C22 #12 H222 1 1 5 0 111.438 110.549 0.889 0.011 0.636
C21 C22 #12 H223 1 1 5 0 111.260 110.549 0.711 0.007 0.636
H221 C22 #12 H222 5 1 5 0 107.412 108.836 -1.424 0.023 0.516
H221 C22 #12 H223 5 1 5 0 107.624 108.836 -1.212 0.017 0.516
H222 C22 #12 H223 5 1 5 0 107.570 108.836 -1.266 0.018 0.516
C21 C23 #13 H231 1 1 5 0 111.149 110.549 0.600 0.005 0.636
C21 C23 #13 H232 1 1 5 0 111.592 110.549 1.043 0.015 0.636
C21 C23 #13 H233 1 1 5 0 111.462 110.549 0.913 0.012 0.636
H231 C23 #13 H232 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H231 C23 #13 H233 5 1 5 0 107.454 108.836 -1.382 0.022 0.516
H232 C23 #13 H233 5 1 5 0 107.564 108.836 -1.272 0.018 0.516
C21 C24 #14 H241 1 1 5 0 111.771 110.549 1.222 0.021 0.636
C21 C24 #14 H242 1 1 5 0 111.450 110.549 0.901 0.011 0.636
C21 C24 #14 H243 1 1 5 0 111.102 110.549 0.553 0.004 0.636
H241 C24 #14 H242 5 1 5 0 107.636 108.836 -1.200 0.016 0.516
H241 C24 #14 H243 5 1 5 0 107.407 108.836 -1.429 0.023 0.516
H242 C24 #14 H243 5 1 5 0 107.249 108.836 -1.587 0.029 0.516
P2 C25 #15 H251 25 1 5 0 111.063 109.486 1.577 0.026 0.487
P2 C25 #15 H252 25 1 5 0 111.536 109.486 2.050 0.044 0.487
P2 C25 #15 H253 25 1 5 0 110.392 109.486 0.906 0.009 0.487
H251 C25 #15 H252 5 1 5 0 108.311 108.836 -0.525 0.003 0.516
H251 C25 #15 H253 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H252 C25 #15 H253 5 1 5 0 108.435 108.836 -0.401 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9049
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 P1 #1 S3 72 25 15 0 116.835 -2.894 0.014 -0.025 0.250
S3 P1 #1 S1 15 25 72 0 116.835 -2.894 -0.001 0.002 0.250
S1 P1 #1 C11 72 25 1 0 112.278 0.972 0.014 0.008 0.250
C11 P1 #1 S1 1 25 72 0 112.278 0.972 0.096 0.059 0.250
S1 P1 #1 C15 72 25 1 0 111.752 0.446 0.014 0.004 0.250
C15 P1 #1 S1 1 25 72 0 111.752 0.446 -0.002 0.000 0.250
S3 P1 #1 C11 15 25 1 0 104.923 1.492 -0.001 -0.001 0.250
C11 P1 #1 S3 1 25 15 0 104.923 1.492 0.096 0.090 0.250
S3 P1 #1 C15 15 25 1 0 107.633 4.202 -0.001 -0.003 0.250
C15 P1 #1 S3 1 25 15 0 107.633 4.202 -0.002 -0.004 0.250
C11 P1 #1 C15 1 25 1 0 102.196 3.038 0.096 0.221 0.300
C15 P1 #1 C11 1 25 1 0 102.196 3.038 -0.002 -0.004 0.300
S2 P2 #2 S3 72 25 15 0 116.838 -2.891 0.014 -0.025 0.250
S3 P2 #2 S2 15 25 72 0 116.838 -2.891 -0.001 0.002 0.250
S2 P2 #2 C21 72 25 1 0 112.275 0.969 0.014 0.008 0.250
C21 P2 #2 S2 1 25 72 0 112.275 0.969 0.096 0.059 0.250
S2 P2 #2 C25 72 25 1 0 111.751 0.445 0.014 0.004 0.250
C25 P2 #2 S2 1 25 72 0 111.751 0.445 -0.002 0.000 0.250
S3 P2 #2 C21 15 25 1 0 104.926 1.495 -0.001 -0.001 0.250
C21 P2 #2 S3 1 25 15 0 104.926 1.495 0.096 0.090 0.250
S3 P2 #2 C25 15 25 1 0 107.635 4.204 -0.001 -0.003 0.250
C25 P2 #2 S3 1 25 15 0 107.635 4.204 -0.002 -0.004 0.250
C21 P2 #2 C25 1 25 1 0 102.192 3.034 0.096 0.220 0.300
C25 P2 #2 C21 1 25 1 0 102.192 3.034 -0.002 -0.004 0.300
P1 S3 #5 P2 25 15 25 0 105.750 6.245 -0.001 -0.004 0.250
P2 S3 #5 P1 25 15 25 0 105.750 6.245 -0.001 -0.005 0.250
P1 C11 #6 C12 25 1 1 0 109.728 -2.628 0.096 -0.318 0.500
C12 C11 #6 P1 1 1 25 0 109.728 -2.628 0.035 -0.069 0.300
P1 C11 #6 C13 25 1 1 0 111.024 -1.332 0.096 -0.161 0.500
C13 C11 #6 P1 1 1 25 0 111.024 -1.332 0.034 -0.034 0.300
P1 C11 #6 C14 25 1 1 0 111.572 -0.784 0.096 -0.095 0.500
C14 C11 #6 P1 1 1 25 0 111.572 -0.784 0.033 -0.019 0.300
C12 C11 #6 C13 1 1 1 0 108.121 -1.487 0.035 -0.027 0.206
C13 C11 #6 C12 1 1 1 0 108.121 -1.487 0.034 -0.026 0.206
C12 C11 #6 C14 1 1 1 0 108.266 -1.342 0.035 -0.024 0.206
C14 C11 #6 C12 1 1 1 0 108.266 -1.342 0.033 -0.023 0.206
C13 C11 #6 C14 1 1 1 0 108.020 -1.588 0.034 -0.028 0.206
C14 C11 #6 C13 1 1 1 0 108.020 -1.588 0.033 -0.027 0.206
C11 C12 #7 H121 1 1 5 0 111.435 0.886 0.035 0.018 0.227
H121 C12 #7 C11 5 1 1 0 111.435 0.886 0.001 0.000 0.070
C11 C12 #7 H122 1 1 5 0 111.250 0.701 0.035 0.014 0.227
H122 C12 #7 C11 5 1 1 0 111.250 0.701 0.003 0.000 0.070
C11 C12 #7 H123 1 1 5 0 111.336 0.787 0.035 0.016 0.227
H123 C12 #7 C11 5 1 1 0 111.336 0.787 0.001 0.000 0.070
H121 C12 #7 H122 5 1 5 0 107.570 -1.266 0.001 0.000 0.115
H122 C12 #7 H121 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115
H121 C12 #7 H123 5 1 5 0 107.421 -1.415 0.001 0.000 0.115
H123 C12 #7 H121 5 1 5 0 107.421 -1.415 0.001 0.000 0.115
H122 C12 #7 H123 5 1 5 0 107.628 -1.208 0.003 -0.001 0.115
H123 C12 #7 H122 5 1 5 0 107.628 -1.208 0.001 0.000 0.115
C11 C13 #8 H131 1 1 5 0 111.142 0.593 0.034 0.011 0.227
H131 C13 #8 C11 5 1 1 0 111.142 0.593 0.003 0.000 0.070
C11 C13 #8 H132 1 1 5 0 111.465 0.916 0.034 0.018 0.227
H132 C13 #8 C11 5 1 1 0 111.465 0.916 0.000 0.000 0.070
C11 C13 #8 H133 1 1 5 0 111.597 1.048 0.034 0.020 0.227
H133 C13 #8 C11 5 1 1 0 111.597 1.048 0.001 0.000 0.070
H131 C13 #8 H132 5 1 5 0 107.455 -1.381 0.003 -0.001 0.115
H132 C13 #8 H131 5 1 5 0 107.455 -1.381 0.000 0.000 0.115
H131 C13 #8 H133 5 1 5 0 107.403 -1.433 0.003 -0.001 0.115
H133 C13 #8 H131 5 1 5 0 107.403 -1.433 0.001 0.000 0.115
H132 C13 #8 H133 5 1 5 0 107.563 -1.273 0.000 0.000 0.115
H133 C13 #8 H132 5 1 5 0 107.563 -1.273 0.001 0.000 0.115
C11 C14 #9 H141 1 1 5 0 111.768 1.219 0.033 0.023 0.227
H141 C14 #9 C11 5 1 1 0 111.768 1.219 0.000 0.000 0.070
C11 C14 #9 H142 1 1 5 0 111.455 0.906 0.033 0.017 0.227
H142 C14 #9 C11 5 1 1 0 111.455 0.906 0.001 0.000 0.070
C11 C14 #9 H143 1 1 5 0 111.093 0.544 0.033 0.010 0.227
H143 C14 #9 C11 5 1 1 0 111.093 0.544 0.003 0.000 0.070
H141 C14 #9 H142 5 1 5 0 107.640 -1.196 0.000 0.000 0.115
H142 C14 #9 H141 5 1 5 0 107.640 -1.196 0.001 0.000 0.115
H141 C14 #9 H143 5 1 5 0 107.404 -1.432 0.000 0.000 0.115
H143 C14 #9 H141 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115
H142 C14 #9 H143 5 1 5 0 107.254 -1.582 0.001 0.000 0.115
H143 C14 #9 H142 5 1 5 0 107.254 -1.582 0.003 -0.001 0.115
P1 C15 #10 H151 25 1 5 0 111.060 1.574 -0.002 -0.002 0.350
H151 C15 #10 P1 5 1 25 0 111.060 1.574 0.000 0.000 0.050
P1 C15 #10 H152 25 1 5 0 111.536 2.050 -0.002 -0.003 0.350
H152 C15 #10 P1 5 1 25 0 111.536 2.050 -0.001 0.000 0.050
P1 C15 #10 H153 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350
H153 C15 #10 P1 5 1 25 0 110.392 0.906 0.000 0.000 0.050
H151 C15 #10 H152 5 1 5 0 108.312 -0.524 0.000 0.000 0.115
H152 C15 #10 H151 5 1 5 0 108.312 -0.524 -0.001 0.000 0.115
H151 C15 #10 H153 5 1 5 0 106.951 -1.885 0.000 0.000 0.115
H153 C15 #10 H151 5 1 5 0 106.951 -1.885 0.000 0.000 0.115
H152 C15 #10 H153 5 1 5 0 108.434 -0.402 -0.001 0.000 0.115
H153 C15 #10 H152 5 1 5 0 108.434 -0.402 0.000 0.000 0.115
P2 C21 #11 C22 25 1 1 0 109.732 -2.624 0.096 -0.317 0.500
C22 C21 #11 P2 1 1 25 0 109.732 -2.624 0.035 -0.069 0.300
P2 C21 #11 C23 25 1 1 0 111.033 -1.323 0.096 -0.160 0.500
C23 C21 #11 P2 1 1 25 0 111.033 -1.323 0.034 -0.034 0.300
P2 C21 #11 C24 25 1 1 0 111.575 -0.781 0.096 -0.094 0.500
C24 C21 #11 P2 1 1 25 0 111.575 -0.781 0.033 -0.019 0.300
C22 C21 #11 C23 1 1 1 0 108.115 -1.493 0.035 -0.027 0.206
C23 C21 #11 C22 1 1 1 0 108.115 -1.493 0.034 -0.026 0.206
C22 C21 #11 C24 1 1 1 0 108.257 -1.351 0.035 -0.024 0.206
C24 C21 #11 C22 1 1 1 0 108.257 -1.351 0.033 -0.023 0.206
C23 C21 #11 C24 1 1 1 0 108.017 -1.591 0.034 -0.028 0.206
C24 C21 #11 C23 1 1 1 0 108.017 -1.591 0.033 -0.027 0.206
C21 C22 #12 H221 1 1 5 0 111.334 0.785 0.035 0.016 0.227
H221 C22 #12 C21 5 1 1 0 111.334 0.785 0.001 0.000 0.070
C21 C22 #12 H222 1 1 5 0 111.438 0.889 0.035 0.018 0.227
H222 C22 #12 C21 5 1 1 0 111.438 0.889 0.001 0.000 0.070
C21 C22 #12 H223 1 1 5 0 111.260 0.711 0.035 0.014 0.227
H223 C22 #12 C21 5 1 1 0 111.260 0.711 0.003 0.000 0.070
H221 C22 #12 H222 5 1 5 0 107.412 -1.424 0.001 -0.001 0.115
H222 C22 #12 H221 5 1 5 0 107.412 -1.424 0.001 0.000 0.115
H221 C22 #12 H223 5 1 5 0 107.624 -1.212 0.001 0.000 0.115
H223 C22 #12 H221 5 1 5 0 107.624 -1.212 0.003 -0.001 0.115
H222 C22 #12 H223 5 1 5 0 107.570 -1.266 0.001 0.000 0.115
H223 C22 #12 H222 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115
C21 C23 #13 H231 1 1 5 0 111.149 0.600 0.034 0.012 0.227
H231 C23 #13 C21 5 1 1 0 111.149 0.600 0.003 0.000 0.070
C21 C23 #13 H232 1 1 5 0 111.592 1.043 0.034 0.020 0.227
H232 C23 #13 C21 5 1 1 0 111.592 1.043 0.001 0.000 0.070
C21 C23 #13 H233 1 1 5 0 111.462 0.913 0.034 0.018 0.227
H233 C23 #13 C21 5 1 1 0 111.462 0.913 0.000 0.000 0.070
H231 C23 #13 H232 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115
H232 C23 #13 H231 5 1 5 0 107.404 -1.432 0.001 0.000 0.115
H231 C23 #13 H233 5 1 5 0 107.454 -1.382 0.003 -0.001 0.115
H233 C23 #13 H231 5 1 5 0 107.454 -1.382 0.000 0.000 0.115
H232 C23 #13 H233 5 1 5 0 107.564 -1.272 0.001 0.000 0.115
H233 C23 #13 H232 5 1 5 0 107.564 -1.272 0.000 0.000 0.115
C21 C24 #14 H241 1 1 5 0 111.771 1.222 0.033 0.023 0.227
H241 C24 #14 C21 5 1 1 0 111.771 1.222 0.000 0.000 0.070
C21 C24 #14 H242 1 1 5 0 111.450 0.901 0.033 0.017 0.227
H242 C24 #14 C21 5 1 1 0 111.450 0.901 0.001 0.000 0.070
C21 C24 #14 H243 1 1 5 0 111.102 0.553 0.033 0.010 0.227
H243 C24 #14 C21 5 1 1 0 111.102 0.553 0.003 0.000 0.070
H241 C24 #14 H242 5 1 5 0 107.636 -1.200 0.000 0.000 0.115
H242 C24 #14 H241 5 1 5 0 107.636 -1.200 0.001 0.000 0.115
H241 C24 #14 H243 5 1 5 0 107.407 -1.429 0.000 0.000 0.115
H243 C24 #14 H241 5 1 5 0 107.407 -1.429 0.003 -0.001 0.115
H242 C24 #14 H243 5 1 5 0 107.249 -1.587 0.001 0.000 0.115
H243 C24 #14 H242 5 1 5 0 107.249 -1.587 0.003 -0.001 0.115
P2 C25 #15 H251 25 1 5 0 111.063 1.577 -0.002 -0.002 0.350
H251 C25 #15 P2 5 1 25 0 111.063 1.577 0.000 0.000 0.050
P2 C25 #15 H252 25 1 5 0 111.536 2.050 -0.002 -0.003 0.350
H252 C25 #15 P2 5 1 25 0 111.536 2.050 -0.001 0.000 0.050
P2 C25 #15 H253 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350
H253 C25 #15 P2 5 1 25 0 110.392 0.906 0.000 0.000 0.050
H251 C25 #15 H252 5 1 5 0 108.311 -0.525 0.000 0.000 0.115
H252 C25 #15 H251 5 1 5 0 108.311 -0.525 -0.001 0.000 0.115
H251 C25 #15 H253 5 1 5 0 106.948 -1.888 0.000 0.000 0.115
H253 C25 #15 H251 5 1 5 0 106.948 -1.888 0.000 0.000 0.115
H252 C25 #15 H253 5 1 5 0 108.435 -0.401 -0.001 0.000 0.115
H253 C25 #15 H252 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7536
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 S3 #5 P2 #2 S2 25 15 25 72 0 -77.399 0.069 0.000 0.000 0.358
P1 S3 #5 P2 #2 C21 25 15 25 1 0 157.536 0.110 0.000 0.000 0.358
P1 S3 #5 P2 #2 C25 25 15 25 1 0 49.231 0.028 0.000 0.000 0.358
P1 C11 #6 C12 #7 H121 25 1 1 5 0 -60.771 0.000 0.000 0.000 0.295
P1 C11 #6 C12 #7 H122 25 1 1 5 0 179.188 0.000 0.000 0.000 0.295
P1 C11 #6 C12 #7 H123 25 1 1 5 0 59.139 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H131 25 1 1 5 0 -179.465 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H132 25 1 1 5 0 60.693 0.000 0.000 0.000 0.295
P1 C11 #6 C13 #8 H133 25 1 1 5 0 -59.598 0.000 0.000 0.000 0.295
P1 C11 #6 C14 #9 H141 25 1 1 5 0 57.880 0.001 0.000 0.000 0.295
P1 C11 #6 C14 #9 H142 25 1 1 5 0 -62.620 0.001 0.000 0.000 0.295
P1 C11 #6 C14 #9 H143 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295
P2 S3 #5 P1 #1 S1 25 15 25 72 0 -77.397 0.069 0.000 0.000 0.358
P2 S3 #5 P1 #1 C11 25 15 25 1 0 157.537 0.110 0.000 0.000 0.358
P2 S3 #5 P1 #1 C15 25 15 25 1 0 49.230 0.028 0.000 0.000 0.358
P2 C21 #11 C22 #12 H221 25 1 1 5 0 59.136 0.000 0.000 0.000 0.295
P2 C21 #11 C22 #12 H222 25 1 1 5 0 -60.764 0.000 0.000 0.000 0.295
P2 C21 #11 C22 #12 H223 25 1 1 5 0 179.185 0.000 0.000 0.000 0.295
P2 C21 #11 C23 #13 H231 25 1 1 5 0 -179.466 0.000 0.000 0.000 0.295
P2 C21 #11 C23 #13 H232 25 1 1 5 0 -59.597 0.000 0.000 0.000 0.295
P2 C21 #11 C23 #13 H233 25 1 1 5 0 60.690 0.000 0.000 0.000 0.295
P2 C21 #11 C24 #14 H241 25 1 1 5 0 57.869 0.001 0.000 0.000 0.295
P2 C21 #11 C24 #14 H242 25 1 1 5 0 -62.625 0.001 0.000 0.000 0.295
P2 C21 #11 C24 #14 H243 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295
S1 P1 #1 C11 #6 C12 72 25 1 1 0 -64.561 0.004 0.000 0.000 0.300
S1 P1 #1 C11 #6 C13 72 25 1 1 0 54.899 0.005 0.000 0.000 0.300
S1 P1 #1 C11 #6 C14 72 25 1 1 0 175.451 0.004 0.000 0.000 0.300
S1 P1 #1 C15 #10 H151 72 25 1 5 0 -62.737 0.001 0.000 0.000 0.243
S1 P1 #1 C15 #10 H152 72 25 1 5 0 176.339 0.002 0.000 0.000 0.243
S1 P1 #1 C15 #10 H153 72 25 1 5 0 55.717 0.003 0.000 0.000 0.243
S2 P2 #2 C21 #11 C22 72 25 1 1 0 -64.567 0.004 0.000 0.000 0.300
S2 P2 #2 C21 #11 C23 72 25 1 1 0 54.894 0.005 0.000 0.000 0.300
S2 P2 #2 C21 #11 C24 72 25 1 1 0 175.451 0.004 0.000 0.000 0.300
S2 P2 #2 C25 #15 H251 72 25 1 5 0 -62.732 0.001 0.000 0.000 0.243
S2 P2 #2 C25 #15 H252 72 25 1 5 0 176.343 0.002 0.000 0.000 0.243
S2 P2 #2 C25 #15 H253 72 25 1 5 0 55.719 0.003 0.000 0.000 0.243
S3 P1 #1 C11 #6 C12 15 25 1 1 0 63.322 0.002 0.000 0.000 0.300
S3 P1 #1 C11 #6 C13 15 25 1 1 0 -177.218 0.002 0.000 0.000 0.300
S3 P1 #1 C11 #6 C14 15 25 1 1 0 -56.666 0.002 0.000 0.000 0.300
S3 P1 #1 C15 #10 H151 15 25 1 5 0 167.709 0.030 0.000 0.000 0.300
S3 P1 #1 C15 #10 H152 15 25 1 5 0 46.784 0.035 0.000 0.000 0.300
S3 P1 #1 C15 #10 H153 15 25 1 5 0 -73.838 0.038 0.000 0.000 0.300
S3 P2 #2 C21 #11 C22 15 25 1 1 0 63.319 0.002 0.000 0.000 0.300
S3 P2 #2 C21 #11 C23 15 25 1 1 0 -177.220 0.002 0.000 0.000 0.300
S3 P2 #2 C21 #11 C24 15 25 1 1 0 -56.663 0.002 0.000 0.000 0.300
S3 P2 #2 C25 #15 H251 15 25 1 5 0 167.708 0.030 0.000 0.000 0.300
S3 P2 #2 C25 #15 H252 15 25 1 5 0 46.783 0.035 0.000 0.000 0.300
S3 P2 #2 C25 #15 H253 15 25 1 5 0 -73.840 0.038 0.000 0.000 0.300
C11 P1 #1 C15 #10 H151 1 25 1 5 0 57.517 0.109 0.000 0.152 0.235
C11 P1 #1 C15 #10 H152 1 25 1 5 0 -63.407 0.123 0.000 0.152 0.235
C11 P1 #1 C15 #10 H153 1 25 1 5 0 175.971 0.003 0.000 0.152 0.235
C12 C11 #6 P1 #1 C15 1 1 25 1 0 175.553 0.002 0.000 -0.207 0.232
C12 C11 #6 C13 #8 H131 1 1 1 5 0 -59.048 0.021 0.639 -0.630 0.264
C12 C11 #6 C13 #8 H132 1 1 1 5 0 -178.891 0.000 0.639 -0.630 0.264
C12 C11 #6 C13 #8 H133 1 1 1 5 0 60.818 -0.005 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H141 1 1 1 5 0 -62.966 -0.034 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H142 1 1 1 5 0 176.534 0.000 0.639 -0.630 0.264
C12 C11 #6 C14 #9 H143 1 1 1 5 0 56.985 0.052 0.639 -0.630 0.264
C13 C11 #6 P1 #1 C15 1 1 25 1 0 -64.988 -0.166 0.000 -0.207 0.232
C13 C11 #6 C12 #7 H121 1 1 1 5 0 178.006 0.000 0.639 -0.630 0.264
C13 C11 #6 C12 #7 H122 1 1 1 5 0 57.965 0.037 0.639 -0.630 0.264
C13 C11 #6 C12 #7 H123 1 1 1 5 0 -62.084 -0.022 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H141 1 1 1 5 0 -179.824 0.000 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H142 1 1 1 5 0 59.676 0.011 0.639 -0.630 0.264
C13 C11 #6 C14 #9 H143 1 1 1 5 0 -59.874 0.009 0.639 -0.630 0.264
C14 C11 #6 P1 #1 C15 1 1 25 1 0 55.565 -0.138 0.000 -0.207 0.232
C14 C11 #6 C12 #7 H121 1 1 1 5 0 61.212 -0.010 0.639 -0.630 0.264
C14 C11 #6 C12 #7 H122 1 1 1 5 0 -58.829 0.024 0.639 -0.630 0.264
C14 C11 #6 C12 #7 H123 1 1 1 5 0 -178.878 0.000 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H131 1 1 1 5 0 57.904 0.038 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H132 1 1 1 5 0 -61.939 -0.020 0.639 -0.630 0.264
C14 C11 #6 C13 #8 H133 1 1 1 5 0 177.771 0.000 0.639 -0.630 0.264
C21 P2 #2 C25 #15 H251 1 25 1 5 0 57.515 0.109 0.000 0.152 0.235
C21 P2 #2 C25 #15 H252 1 25 1 5 0 -63.410 0.123 0.000 0.152 0.235
C21 P2 #2 C25 #15 H253 1 25 1 5 0 175.967 0.003 0.000 0.152 0.235
C22 C21 #11 P2 #2 C25 1 1 25 1 0 175.552 0.002 0.000 -0.207 0.232
C22 C21 #11 C23 #13 H231 1 1 1 5 0 -59.043 0.021 0.639 -0.630 0.264
C22 C21 #11 C23 #13 H232 1 1 1 5 0 60.826 -0.005 0.639 -0.630 0.264
C22 C21 #11 C23 #13 H233 1 1 1 5 0 -178.887 0.000 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H241 1 1 1 5 0 -62.978 -0.034 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H242 1 1 1 5 0 176.529 0.000 0.639 -0.630 0.264
C22 C21 #11 C24 #14 H243 1 1 1 5 0 56.983 0.052 0.639 -0.630 0.264
C23 C21 #11 P2 #2 C25 1 1 25 1 0 -64.988 -0.166 0.000 -0.207 0.232
C23 C21 #11 C22 #12 H221 1 1 1 5 0 -62.097 -0.022 0.639 -0.630 0.264
C23 C21 #11 C22 #12 H222 1 1 1 5 0 178.003 0.000 0.639 -0.630 0.264
C23 C21 #11 C22 #12 H223 1 1 1 5 0 57.953 0.037 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H241 1 1 1 5 0 -179.824 0.000 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H242 1 1 1 5 0 59.683 0.011 0.639 -0.630 0.264
C23 C21 #11 C24 #14 H243 1 1 1 5 0 -59.863 0.009 0.639 -0.630 0.264
C24 C21 #11 P2 #2 C25 1 1 25 1 0 55.569 -0.138 0.000 -0.207 0.232
C24 C21 #11 C22 #12 H221 1 1 1 5 0 -178.880 0.000 0.639 -0.630 0.264
C24 C21 #11 C22 #12 H222 1 1 1 5 0 61.221 -0.010 0.639 -0.630 0.264
C24 C21 #11 C22 #12 H223 1 1 1 5 0 -58.830 0.024 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H231 1 1 1 5 0 57.895 0.038 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H232 1 1 1 5 0 177.764 0.000 0.639 -0.630 0.264
C24 C21 #11 C23 #13 H233 1 1 1 5 0 -61.949 -0.020 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 0.7508
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-25.002 18.793 62.758 -43.966 -44.546 0.751
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #3 P2 #2 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209
S2 #4 P1 #1 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209
S2 #4 S1 #3 5.509 -0.155 0.033 -0.188 27.405 4.695 0.268
C12 #7 S1 #3 3.634 0.364 1.166 -0.802 0.000 4.393 0.117
C12 #7 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128
C13 #8 S1 #3 3.554 0.568 1.494 -0.925 0.000 4.393 0.117
C13 #8 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128
C14 #9 S1 #3 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117
C14 #9 S3 #5 3.478 0.349 1.195 -0.846 0.000 4.180 0.128
C15 #10 P2 #2 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131
C15 #10 S2 #4 3.643 0.344 1.133 -0.789 0.000 4.393 0.117
C15 #10 C12 #7 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068
C15 #10 C13 #8 3.334 0.118 0.518 -0.400 0.000 3.938 0.068
C15 #10 C14 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
C22 #12 S2 #4 3.634 0.364 1.166 -0.802 0.000 4.393 0.117
C22 #12 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128
C23 #13 S2 #4 3.554 0.568 1.494 -0.925 0.000 4.393 0.117
C23 #13 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128
C24 #14 S2 #4 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117
C24 #14 S3 #5 3.479 0.349 1.195 -0.846 0.000 4.180 0.128
C25 #15 P1 #1 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131
C25 #15 S1 #3 3.643 0.344 1.133 -0.789 0.000 4.393 0.117
C25 #15 C15 #10 3.888 -0.068 0.080 -0.147 0.000 3.938 0.068
C25 #15 C22 #12 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068
C25 #15 C23 #13 3.334 0.118 0.518 -0.400 0.000 3.938 0.068
C25 #15 C24 #14 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
H121 #16 P1 #1 3.027 0.021 0.305 -0.284 0.000 3.449 0.061
H121 #16 S1 #3 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037
H121 #16 S3 #5 3.000 0.545 1.056 -0.512 0.000 3.929 0.044
H121 #16 C13 #8 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H121 #16 C14 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H122 #17 P1 #1 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061
H122 #17 S1 #3 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037
H122 #17 C13 #8 2.731 0.374 0.710 -0.336 0.000 3.599 0.028
H122 #17 C14 #9 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H123 #18 P1 #1 3.010 0.031 0.325 -0.294 0.000 3.449 0.061
H123 #18 S1 #3 3.162 0.522 0.979 -0.457 0.000 4.182 0.037
H123 #18 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044
H123 #18 C13 #8 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H123 #18 C14 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H131 #19 P1 #1 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061
H131 #19 S1 #3 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037
H131 #19 C12 #7 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H131 #19 C14 #9 2.725 0.385 0.725 -0.340 0.000 3.599 0.028
H131 #19 H122 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H131 #19 H123 #18 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
H132 #20 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061
H132 #20 S1 #3 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037
H132 #20 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H132 #20 C14 #9 2.762 0.319 0.632 -0.312 0.000 3.599 0.028
H132 #20 C15 #10 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H133 #21 P1 #1 3.046 0.011 0.283 -0.272 0.000 3.449 0.061
H133 #21 S1 #3 3.083 0.724 1.262 -0.538 0.000 4.182 0.037
H133 #21 C12 #7 2.758 0.326 0.640 -0.315 0.000 3.599 0.028
H133 #21 C14 #9 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H133 #21 C15 #10 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028
H133 #21 H122 #17 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H133 #21 H123 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H141 #22 P1 #1 3.044 0.012 0.285 -0.273 0.000 3.449 0.061
H141 #22 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044
H141 #22 C12 #7 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H141 #22 C13 #8 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H141 #22 C15 #10 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028
H141 #22 H121 #16 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H141 #22 H122 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H142 #23 P1 #1 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061
H142 #23 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044
H142 #23 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H142 #23 C13 #8 2.743 0.352 0.679 -0.326 0.000 3.599 0.028
H142 #23 C15 #10 2.802 0.259 0.544 -0.285 0.000 3.599 0.028
H142 #23 H131 #19 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H142 #23 H132 #20 2.558 0.021 0.135 -0.114 0.000 2.970 0.022
H143 #24 P1 #1 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061
H143 #24 C12 #7 2.722 0.391 0.733 -0.343 0.000 3.599 0.028
H143 #24 C13 #8 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H143 #24 H121 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H143 #24 H122 #17 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H143 #24 H131 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H143 #24 H132 #20 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H151 #25 S1 #3 3.353 0.214 0.528 -0.314 0.000 4.182 0.037
H151 #25 S2 #4 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037
H151 #25 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044
H151 #25 C11 #6 3.042 0.052 0.219 -0.168 0.000 3.599 0.028
H151 #25 C13 #8 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H151 #25 C14 #9 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H151 #25 H132 #20 2.233 0.326 0.600 -0.274 0.000 2.970 0.022
H151 #25 H142 #23 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022
H152 #26 P2 #2 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061
H152 #26 S1 #3 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037
H152 #26 S2 #4 3.316 0.258 0.596 -0.337 0.000 4.182 0.037
H152 #26 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044
H152 #26 C11 #6 3.104 0.026 0.174 -0.147 0.000 3.599 0.028
H152 #26 C13 #8 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028
H152 #26 C14 #9 2.896 0.150 0.380 -0.230 0.000 3.599 0.028
H152 #26 H141 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H152 #26 H142 #23 2.251 0.291 0.551 -0.260 0.000 2.970 0.022
H153 #27 P2 #2 3.237 -0.049 0.135 -0.183 0.000 3.449 0.061
H153 #27 S1 #3 3.283 0.303 0.662 -0.359 0.000 4.182 0.037
H153 #27 S2 #4 3.142 0.570 1.046 -0.477 0.000 4.182 0.037
H153 #27 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044
H153 #27 C11 #6 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028
H153 #27 C25 #15 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H221 #28 P2 #2 3.011 0.031 0.325 -0.294 0.000 3.449 0.061
H221 #28 S2 #4 3.162 0.522 0.979 -0.457 0.000 4.182 0.037
H221 #28 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044
H221 #28 C23 #13 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H221 #28 C24 #14 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H222 #29 P2 #2 3.027 0.021 0.305 -0.284 0.000 3.449 0.061
H222 #29 S2 #4 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037
H222 #29 S3 #5 3.000 0.545 1.056 -0.511 0.000 3.929 0.044
H222 #29 C23 #13 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H222 #29 C24 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H223 #30 P2 #2 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061
H223 #30 S2 #4 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037
H223 #30 C23 #13 2.731 0.374 0.710 -0.336 0.000 3.599 0.028
H223 #30 C24 #14 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H231 #31 P2 #2 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061
H231 #31 S2 #4 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037
H231 #31 C22 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028
H231 #31 C24 #14 2.725 0.385 0.726 -0.340 0.000 3.599 0.028
H231 #31 H221 #28 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
H231 #31 H223 #30 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H232 #32 P2 #2 3.046 0.011 0.283 -0.272 0.000 3.449 0.061
H232 #32 S2 #4 3.083 0.724 1.262 -0.538 0.000 4.182 0.037
H232 #32 C22 #12 2.758 0.326 0.641 -0.315 0.000 3.599 0.028
H232 #32 C24 #14 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H232 #32 C25 #15 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028
H232 #32 H221 #28 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H232 #32 H223 #30 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H233 #33 P2 #2 3.054 0.007 0.274 -0.268 0.000 3.449 0.061
H233 #33 S2 #4 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037
H233 #33 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H233 #33 C24 #14 2.762 0.319 0.632 -0.312 0.000 3.599 0.028
H233 #33 C25 #15 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H241 #34 P2 #2 3.044 0.012 0.285 -0.273 0.000 3.449 0.061
H241 #34 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044
H241 #34 C22 #12 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H241 #34 C23 #13 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H241 #34 C25 #15 3.556 -0.028 0.033 -0.061 0.000 3.599 0.028
H241 #34 H222 #29 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H241 #34 H223 #30 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H242 #35 P2 #2 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061
H242 #35 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044
H242 #35 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H242 #35 C23 #13 2.743 0.352 0.679 -0.326 0.000 3.599 0.028
H242 #35 C25 #15 2.802 0.259 0.544 -0.285 0.000 3.599 0.028
H242 #35 H231 #31 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H242 #35 H233 #33 2.558 0.021 0.135 -0.114 0.000 2.970 0.022
H243 #36 P2 #2 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061
H243 #36 C22 #12 2.722 0.391 0.733 -0.343 0.000 3.599 0.028
H243 #36 C23 #13 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H243 #36 H222 #29 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H243 #36 H223 #30 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H243 #36 H231 #31 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H243 #36 H233 #33 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H251 #37 S1 #3 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037
H251 #37 S2 #4 3.353 0.214 0.528 -0.314 0.000 4.182 0.037
H251 #37 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044
H251 #37 C21 #11 3.042 0.052 0.219 -0.168 0.000 3.599 0.028
H251 #37 C23 #13 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H251 #37 C24 #14 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H251 #37 H233 #33 2.233 0.326 0.600 -0.274 0.000 2.970 0.022
H251 #37 H242 #35 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022
H252 #38 P1 #1 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061
H252 #38 S1 #3 3.316 0.258 0.596 -0.337 0.000 4.182 0.037
H252 #38 S2 #4 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037
H252 #38 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044
H252 #38 C21 #11 3.103 0.026 0.174 -0.147 0.000 3.599 0.028
H252 #38 C23 #13 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028
H252 #38 C24 #14 2.896 0.150 0.380 -0.230 0.000 3.599 0.028
H252 #38 H241 #34 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H252 #38 H242 #35 2.251 0.292 0.551 -0.260 0.000 2.970 0.022
H253 #39 P1 #1 3.238 -0.049 0.135 -0.183 0.000 3.449 0.061
H253 #39 S1 #3 3.142 0.570 1.046 -0.477 0.000 4.182 0.037
H253 #39 S2 #4 3.283 0.303 0.662 -0.359 0.000 4.182 0.037
H253 #39 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044
H253 #39 C15 #10 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H253 #39 C21 #11 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028
H253 #39 H153 #27 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406
New Structure Name/Conformational Index: BUYTIY10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B C2 #2 C5B C3 #3 C5A N4 #4 NPYL
N5 #5 NC=C C6 #6 C=C C7 #7 C=C C8 #8 C5A
C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR
O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR
C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC
H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC
H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC
H51_ #29 HC H52_ #30 HC H5_ #31 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 C2 #2 64 C3 #3 63 N4 #4 39
N5 #5 40 C6 #6 2 C7 #7 2 C8 #8 63
C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1
O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1
C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5
H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5
H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5
H51_ #29 5 H52_ #30 5 H5_ #31 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000
O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000
C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000
H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.565 C2 #2 0.077 C3 #3 -0.302 N4 #4 0.463
N5 #5 -0.629 C6 #6 -0.050 C7 #7 0.110 C8 #8 0.142
C9 #9 0.492 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280
O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280
C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150
H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 122.43530
Bond Stretching 2.47425
Angle Bending 33.51673
Out-of-Plane Bending -0.47483
Stretch-Bend -0.73872
Bond Torsion
Rotatable Bonds 2.43430
Ring Bonds 14.84026
Total Torsion 17.27456
Nonbonded
vdW Repulsion 39.43667
vdW Attraction -29.63993
Net vdW 9.79674
Electrostatic 60.58657
RMS gradient = 3.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 66 64 0 1.387 1.369 0.018 0.096 4.456
N1 #1 C8 #8 66 63 0 1.310 1.313 -0.003 0.007 8.326
C2 #2 C3 #3 64 63 0 1.386 1.377 0.009 0.041 7.118
C2 #2 H2 #20 64 5 0 1.084 1.080 0.004 0.005 5.506
C3 #3 N4 #4 63 39 0 1.352 1.364 -0.012 0.063 6.301
C3 #3 H3 #21 63 5 0 1.079 1.080 -0.001 0.000 5.531
N4 #4 N5 #5 39 40 0 1.381 1.367 0.014 0.059 4.101
N4 #4 C8 #8 39 63 0 1.369 1.364 0.005 0.011 6.301
N5 #5 C6 #6 40 2 0 1.405 1.370 0.035 0.501 6.110
N5 #5 C1_ #11 40 1 0 1.456 1.446 0.010 0.036 4.922
C6 #6 C7 #7 2 2 0 1.354 1.333 0.021 0.278 9.505
C6 #6 H6 #22 2 5 0 1.084 1.083 0.001 0.000 5.170
C7 #7 C8 #8 2 63 1 1.415 1.400 0.015 0.089 6.030
C7 #7 C9 #9 2 4 1 1.410 1.415 -0.005 0.012 5.657
C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582
C1_ #11 C2_ #12 1 1 0 1.543 1.508 0.035 0.356 4.258
C1_ #11 O1_ #19 1 6 0 1.438 1.418 0.020 0.143 5.047
C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C2_ #12 O2_ #13 1 6 0 1.445 1.418 0.027 0.247 5.047
C2_ #12 C3_ #14 1 1 0 1.518 1.508 0.010 0.029 4.258
C2_ #12 H2_ #24 1 5 0 1.094 1.093 0.001 0.000 4.766
O2_ #13 H21 #25 6 21 0 0.975 0.972 0.003 0.005 7.794
C3_ #14 O3_ #15 1 6 0 1.425 1.418 0.007 0.018 5.047
C3_ #14 C4_ #16 1 1 0 1.523 1.508 0.015 0.065 4.258
C3_ #14 H3_ #26 1 5 0 1.095 1.093 0.002 0.001 4.766
O3_ #15 H31 #27 6 21 0 0.980 0.972 0.008 0.037 7.794
C4_ #16 C5_ #17 1 1 0 1.529 1.508 0.021 0.133 4.258
C4_ #16 O1_ #19 1 6 0 1.441 1.418 0.023 0.187 5.047
C4_ #16 H4_ #28 1 5 0 1.097 1.093 0.004 0.007 4.766
C5_ #17 O5_ #18 1 6 0 1.428 1.418 0.010 0.038 5.047
C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C5_ #17 H52_ #30 1 5 0 1.095 1.093 0.002 0.001 4.766
O5_ #18 H5_ #31 6 21 0 0.974 0.972 0.002 0.001 7.794
TOTAL BOND STRAIN ENERGY = 2.4742
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 64 66 63 0 103.883 103.779 0.104 0.000 1.206
N1 C2 #2 C3 66 64 63 0 111.899 111.621 0.278 0.002 1.038
N1 C2 #2 H2 66 64 5 0 120.579 120.478 0.101 0.000 0.699
C3 C2 #2 H2 63 64 5 0 127.517 126.170 1.347 0.020 0.501
C2 C3 #3 N4 64 63 39 0 103.355 107.255 -3.900 0.278 0.813
C2 C3 #3 H3 64 63 5 0 132.645 131.721 0.925 0.011 0.577
N4 C3 #3 H3 39 63 5 0 123.990 121.127 2.863 0.109 0.617
C3 N4 #4 N5 63 39 40 0 137.534 126.832 10.702 2.286 0.984
C3 N4 #4 C8 63 39 63 0 109.168 109.599 -0.431 0.005 1.152
N5 N4 #4 C8 40 39 63 0 113.182 126.832 -13.650 4.403 0.984
N4 N5 #5 C6 39 40 2 0 102.049 115.106 -13.057 4.861 1.192
N4 N5 #5 C1_ 39 40 1 0 117.079 110.622 6.457 1.095 1.254
C6 N5 #5 C1_ 2 40 1 0 124.927 118.873 6.054 0.768 0.998
N5 C6 #6 C7 40 2 2 0 112.672 126.830 -14.158 3.732 0.773
N5 C6 #6 H6 40 2 5 0 119.084 112.322 6.762 0.542 0.568
C7 C6 #6 H6 2 2 5 0 128.233 121.004 7.229 0.582 0.535
C6 C7 #7 C8 2 2 63 1 106.404 118.277 -11.873 3.172 0.948
C6 C7 #7 C9 2 2 4 1 126.075 121.053 5.022 0.481 0.902
C8 C7 #7 C9 63 2 4 2 127.471 122.442 5.029 0.460 0.860
N1 C8 #8 N4 66 63 39 0 111.614 110.865 0.749 0.012 1.012
N1 C8 #8 C7 66 63 2 1 142.738 132.383 10.355 1.806 0.828
N4 C8 #8 C7 39 63 2 1 105.643 117.864 -12.221 3.650 1.027
C7 C9 #9 N9 2 4 42 1 178.263 180.000 -1.737 0.031 0.474
N5 C1_ #11 C2_ 40 1 1 0 114.355 108.678 5.677 0.767 1.130
N5 C1_ #11 O1_ 40 1 6 0 109.721 110.779 -1.058 0.034 1.371
N5 C1_ #11 H1_ 40 1 5 0 108.741 109.870 -1.129 0.020 0.719
C2_ C1_ #11 O1_ 1 1 6 0 107.733 108.133 -0.400 0.003 0.992
C2_ C1_ #11 H1_ 1 1 5 0 109.984 110.549 -0.565 0.004 0.636
O1_ C1_ #11 H1_ 6 1 5 0 105.976 108.577 -2.601 0.118 0.781
C1_ C2_ #12 O2_ 1 1 6 0 111.714 108.133 3.581 0.272 0.992
C1_ C2_ #12 C3_ 1 1 1 0 102.649 109.608 -6.959 0.947 0.851
C1_ C2_ #12 H2_ 1 1 5 0 115.154 110.549 4.605 0.286 0.636
O2_ C2_ #12 C3_ 6 1 1 0 108.177 108.133 0.044 0.000 0.992
O2_ C2_ #12 H2_ 6 1 5 0 106.814 108.577 -1.763 0.054 0.781
C3_ C2_ #12 H2_ 1 1 5 0 112.213 110.549 1.664 0.038 0.636
C2_ O2_ #13 H21 1 6 21 0 107.315 106.503 0.812 0.011 0.793
C2_ C3_ #14 O3_ 1 1 6 0 111.786 108.133 3.653 0.283 0.992
C2_ C3_ #14 C4_ 1 1 1 0 102.027 109.608 -7.581 1.129 0.851
C2_ C3_ #14 H3_ 1 1 5 0 109.905 110.549 -0.644 0.006 0.636
O3_ C3_ #14 C4_ 6 1 1 0 112.481 108.133 4.348 0.399 0.992
O3_ C3_ #14 H3_ 6 1 5 0 108.735 108.577 0.158 0.000 0.781
C4_ C3_ #14 H3_ 1 1 5 0 111.804 110.549 1.255 0.022 0.636
C3_ O3_ #15 H31 1 6 21 0 105.483 106.503 -1.020 0.018 0.793
C3_ C4_ #16 C5_ 1 1 1 0 113.452 109.608 3.844 0.268 0.851
C3_ C4_ #16 O1_ 1 1 6 0 106.635 108.133 -1.498 0.049 0.992
C3_ C4_ #16 H4_ 1 1 5 0 110.692 110.549 0.143 0.000 0.636
C5_ C4_ #16 O1_ 1 1 6 0 110.275 108.133 2.142 0.098 0.992
C5_ C4_ #16 H4_ 1 1 5 0 108.251 110.549 -2.298 0.075 0.636
O1_ C4_ #16 H4_ 6 1 5 0 107.373 108.577 -1.204 0.025 0.781
C4_ C5_ #17 O5_ 1 1 6 0 111.208 108.133 3.075 0.201 0.992
C4_ C5_ #17 H51_ 1 1 5 0 110.599 110.549 0.050 0.000 0.636
C4_ C5_ #17 H52_ 1 1 5 0 110.032 110.549 -0.517 0.004 0.636
O5_ C5_ #17 H51_ 6 1 5 0 108.212 108.577 -0.365 0.002 0.781
O5_ C5_ #17 H52_ 6 1 5 0 107.434 108.577 -1.143 0.023 0.781
H51_ C5_ #17 H52_ 5 1 5 0 109.270 108.836 0.434 0.002 0.516
C5_ O5_ #18 H5_ 1 6 21 0 106.649 106.503 0.146 0.000 0.793
C1_ O1_ #19 C4_ 1 6 1 0 108.317 106.926 1.391 0.050 1.197
TOTAL ANGLE STRAIN ENERGY = 33.5167
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 64 66 63 0 103.883 0.104 0.018 -0.001 -0.173
C8 N1 #1 C2 63 66 64 0 103.883 0.104 -0.003 0.000 0.213
N1 C2 #2 C3 66 64 63 0 111.899 0.278 0.018 0.001 0.078
C3 C2 #2 N1 63 64 66 0 111.899 0.278 0.009 0.001 0.171
N1 C2 #2 H2 66 64 5 0 120.579 0.101 0.018 0.002 0.452
H2 C2 #2 N1 5 64 66 0 120.579 0.101 0.004 0.000 0.113
C3 C2 #2 H2 63 64 5 0 127.517 1.347 0.009 0.011 0.345
H2 C2 #2 C3 5 64 63 0 127.517 1.347 0.004 0.001 0.086
C2 C3 #3 N4 64 63 39 0 103.355 -3.900 0.009 -0.036 0.409
N4 C3 #3 C2 39 63 64 0 103.355 -3.900 -0.012 0.048 0.422
C2 C3 #3 H3 64 63 5 0 132.645 0.925 0.009 0.008 0.370
H3 C3 #3 C2 5 63 64 0 132.645 0.925 -0.001 0.000 0.055
N4 C3 #3 H3 39 63 5 0 123.990 2.863 -0.012 -0.055 0.654
H3 C3 #3 N4 5 63 39 0 123.990 2.863 -0.001 0.000 0.009
C3 N4 #4 N5 63 39 40 0 137.534 10.702 -0.012 -0.094 0.300
N5 N4 #4 C3 40 39 63 0 137.534 10.702 0.014 0.115 0.300
C3 N4 #4 C8 63 39 63 0 109.168 -0.431 -0.012 0.006 0.469
C8 N4 #4 C3 63 39 63 0 109.168 -0.431 0.005 -0.003 0.469
N5 N4 #4 C8 40 39 63 0 113.182 -13.650 0.014 -0.147 0.300
C8 N4 #4 N5 63 39 40 0 113.182 -13.650 0.005 -0.052 0.300
N4 N5 #5 C6 39 40 2 0 102.049 -13.057 0.014 -0.141 0.300
C6 N5 #5 N4 2 40 39 0 102.049 -13.057 0.035 -0.344 0.300
N4 N5 #5 C1_ 39 40 1 0 117.079 6.457 0.014 0.070 0.300
C1_ N5 #5 N4 1 40 39 0 117.079 6.457 0.010 0.050 0.300
C6 N5 #5 C1_ 2 40 1 0 124.927 6.054 0.035 0.159 0.300
C1_ N5 #5 C6 1 40 2 0 124.927 6.054 0.010 0.047 0.300
N5 C6 #6 C7 40 2 2 0 112.672 -14.158 0.035 -0.485 0.390
C7 C6 #6 N5 2 2 40 0 112.672 -14.158 0.021 -0.211 0.289
N5 C6 #6 H6 40 2 5 0 119.084 6.762 0.035 0.275 0.463
H6 C6 #6 N5 5 2 40 0 119.084 6.762 0.001 0.001 0.070
C7 C6 #6 H6 2 2 5 0 128.233 7.229 0.021 0.077 0.207
H6 C6 #6 C7 5 2 2 0 128.233 7.229 0.001 0.003 0.157
C6 C7 #7 C8 2 2 63 2 106.404 -11.873 0.021 -0.184 0.300
C8 C7 #7 C6 63 2 2 2 106.404 -11.873 0.015 -0.130 0.300
C6 C7 #7 C9 2 2 4 2 126.075 5.022 0.021 0.078 0.300
C9 C7 #7 C6 4 2 2 2 126.075 5.022 -0.005 -0.020 0.300
C8 C7 #7 C9 63 2 4 3 127.471 5.029 0.015 0.055 0.300
C9 C7 #7 C8 4 2 63 3 127.471 5.029 -0.005 -0.020 0.300
N1 C8 #8 N4 66 63 39 0 111.614 0.749 -0.003 -0.003 0.525
N4 C8 #8 N1 39 63 66 0 111.614 0.749 0.005 0.004 0.436
N1 C8 #8 C7 66 63 2 1 142.738 10.355 -0.003 -0.027 0.300
C7 C8 #8 N1 2 63 66 1 142.738 10.355 0.015 0.114 0.300
N4 C8 #8 C7 39 63 2 1 105.643 -12.221 0.005 -0.046 0.300
C7 C8 #8 N4 2 63 39 1 105.643 -12.221 0.015 -0.134 0.300
N5 C1_ #11 C2_ 40 1 1 0 114.355 5.677 0.010 0.044 0.300
C2_ C1_ #11 N5 1 1 40 0 114.355 5.677 0.035 0.151 0.300
N5 C1_ #11 O1_ 40 1 6 0 109.721 -1.058 0.010 -0.008 0.300
O1_ C1_ #11 N5 6 1 40 0 109.721 -1.058 0.020 -0.016 0.300
N5 C1_ #11 H1_ 40 1 5 0 108.741 -1.129 0.010 -0.010 0.335
H1_ C1_ #11 N5 5 1 40 0 108.741 -1.129 0.004 0.000 0.023
C2_ C1_ #11 O1_ 1 1 6 0 107.733 -0.400 0.035 -0.006 0.173
O1_ C1_ #11 C2_ 6 1 1 0 107.733 -0.400 0.020 -0.009 0.417
C2_ C1_ #11 H1_ 1 1 5 0 109.984 -0.565 0.035 -0.011 0.227
H1_ C1_ #11 C2_ 5 1 1 0 109.984 -0.565 0.004 0.000 0.070
O1_ C1_ #11 H1_ 6 1 5 0 105.976 -2.601 0.020 -0.058 0.436
H1_ C1_ #11 O1_ 5 1 6 0 105.976 -2.601 0.004 0.000 0.013
C1_ C2_ #12 O2_ 1 1 6 0 111.714 3.581 0.035 0.055 0.173
O2_ C2_ #12 C1_ 6 1 1 0 111.714 3.581 0.027 0.100 0.417
C1_ C2_ #12 C3_ 1 1 1 0 102.649 -6.959 0.035 -0.127 0.206
C3_ C2_ #12 C1_ 1 1 1 0 102.649 -6.959 0.010 -0.036 0.206
C1_ C2_ #12 H2_ 1 1 5 0 115.154 4.605 0.035 0.093 0.227
H2_ C2_ #12 C1_ 5 1 1 0 115.154 4.605 0.001 0.001 0.070
O2_ C2_ #12 C3_ 6 1 1 0 108.177 0.044 0.027 0.001 0.417
C3_ C2_ #12 O2_ 1 1 6 0 108.177 0.044 0.010 0.000 0.173
O2_ C2_ #12 H2_ 6 1 5 0 106.814 -1.763 0.027 -0.052 0.436
H2_ C2_ #12 O2_ 5 1 6 0 106.814 -1.763 0.001 0.000 0.013
C3_ C2_ #12 H2_ 1 1 5 0 112.213 1.664 0.010 0.009 0.227
H2_ C2_ #12 C3_ 5 1 1 0 112.213 1.664 0.001 0.000 0.070
C2_ O2_ #13 H21 1 6 21 0 107.315 0.812 0.027 0.014 0.256
H21 O2_ #13 C2_ 21 6 1 0 107.315 0.812 0.003 0.001 0.143
C2_ C3_ #14 O3_ 1 1 6 0 111.786 3.653 0.010 0.016 0.173
O3_ C3_ #14 C2_ 6 1 1 0 111.786 3.653 0.007 0.027 0.417
C2_ C3_ #14 C4_ 1 1 1 0 102.027 -7.581 0.010 -0.039 0.206
C4_ C3_ #14 C2_ 1 1 1 0 102.027 -7.581 0.015 -0.058 0.206
C2_ C3_ #14 H3_ 1 1 5 0 109.905 -0.644 0.010 -0.004 0.227
H3_ C3_ #14 C2_ 5 1 1 0 109.905 -0.644 0.002 0.000 0.070
O3_ C3_ #14 C4_ 6 1 1 0 112.481 4.348 0.007 0.033 0.417
C4_ C3_ #14 O3_ 1 1 6 0 112.481 4.348 0.015 0.028 0.173
O3_ C3_ #14 H3_ 6 1 5 0 108.735 0.158 0.007 0.001 0.436
H3_ C3_ #14 O3_ 5 1 6 0 108.735 0.158 0.002 0.000 0.013
C4_ C3_ #14 H3_ 1 1 5 0 111.804 1.255 0.015 0.011 0.227
H3_ C3_ #14 C4_ 5 1 1 0 111.804 1.255 0.002 0.000 0.070
C3_ O3_ #15 H31 1 6 21 0 105.483 -1.020 0.007 -0.005 0.256
H31 O3_ #15 C3_ 21 6 1 0 105.483 -1.020 0.008 -0.003 0.143
C3_ C4_ #16 C5_ 1 1 1 0 113.452 3.844 0.015 0.029 0.206
C5_ C4_ #16 C3_ 1 1 1 0 113.452 3.844 0.021 0.042 0.206
C3_ C4_ #16 O1_ 1 1 6 0 106.635 -1.498 0.015 -0.010 0.173
O1_ C4_ #16 C3_ 6 1 1 0 106.635 -1.498 0.023 -0.036 0.417
C3_ C4_ #16 H4_ 1 1 5 0 110.692 0.143 0.015 0.001 0.227
H4_ C4_ #16 C3_ 5 1 1 0 110.692 0.143 0.004 0.000 0.070
C5_ C4_ #16 O1_ 1 1 6 0 110.275 2.142 0.021 0.020 0.173
O1_ C4_ #16 C5_ 6 1 1 0 110.275 2.142 0.023 0.052 0.417
C5_ C4_ #16 H4_ 1 1 5 0 108.251 -2.298 0.021 -0.028 0.227
H4_ C4_ #16 C5_ 5 1 1 0 108.251 -2.298 0.004 -0.002 0.070
O1_ C4_ #16 H4_ 6 1 5 0 107.373 -1.204 0.023 -0.031 0.436
H4_ C4_ #16 O1_ 5 1 6 0 107.373 -1.204 0.004 0.000 0.013
C4_ C5_ #17 O5_ 1 1 6 0 111.208 3.075 0.021 0.028 0.173
O5_ C5_ #17 C4_ 6 1 1 0 111.208 3.075 0.010 0.033 0.417
C4_ C5_ #17 H51_ 1 1 5 0 110.599 0.050 0.021 0.001 0.227
H51_ C5_ #17 C4_ 5 1 1 0 110.599 0.050 0.001 0.000 0.070
C4_ C5_ #17 H52_ 1 1 5 0 110.032 -0.517 0.021 -0.006 0.227
H52_ C5_ #17 C4_ 5 1 1 0 110.032 -0.517 0.002 0.000 0.070
O5_ C5_ #17 H51_ 6 1 5 0 108.212 -0.365 0.010 -0.004 0.436
H51_ C5_ #17 O5_ 5 1 6 0 108.212 -0.365 0.001 0.000 0.013
O5_ C5_ #17 H52_ 6 1 5 0 107.434 -1.143 0.010 -0.013 0.436
H52_ C5_ #17 O5_ 5 1 6 0 107.434 -1.143 0.002 0.000 0.013
H51_ C5_ #17 H52_ 5 1 5 0 109.270 0.434 0.001 0.000 0.115
H52_ C5_ #17 H51_ 5 1 5 0 109.270 0.434 0.002 0.000 0.115
C5_ O5_ #18 H5_ 1 6 21 0 106.649 0.146 0.010 0.001 0.256
H5_ O5_ #18 C5_ 21 6 1 0 106.649 0.146 0.002 0.000 0.143
C1_ O1_ #19 C4_ 1 6 1 0 108.317 1.391 0.020 0.022 0.309
C4_ O1_ #19 C1_ 1 6 1 0 108.317 1.391 0.023 0.025 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7387
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 H2 #20 66 64 63 5 -0.615 0.000 0.043
N1 C2 H2 C3 #3 66 64 5 63 0.663 0.000 0.043
C3 C2 H2 N1 #1 63 64 5 66 -0.720 0.000 0.043
C2 C3 N4 H3 #21 64 63 39 5 -0.811 0.000 0.019
C2 C3 H3 N4 #4 64 63 5 39 1.072 0.000 0.019
N4 C3 H3 C2 #2 39 63 5 64 -0.951 0.000 0.019
C3 N4 N5 C8 #8 63 39 40 63 4.151 0.008 0.020
C3 N4 C8 N5 #5 63 39 63 40 -2.966 0.004 0.020
N5 N4 C8 C3 #3 40 39 63 63 3.047 0.004 0.020
N4 N5 C6 C1_ #11 39 40 2 1 34.869 -0.133 -0.005
N4 N5 C1_ C6 #6 39 40 1 2 -38.898 -0.166 -0.005
C6 N5 C1_ N4 #4 2 40 1 39 42.995 -0.203 -0.005
N5 C6 C7 H6 #22 40 2 2 5 0.951 0.000 0.012
N5 C6 H6 C7 #7 40 2 5 2 -1.004 0.000 0.012
C7 C6 H6 N5 #5 2 2 5 40 1.117 0.000 0.012
C6 C7 C8 C9 #9 2 2 63 4 1.955 0.002 0.020
C6 C7 C9 C8 #8 2 2 4 63 -2.321 0.002 0.020
C8 C7 C9 C6 #6 63 2 4 2 2.364 0.002 0.020
N1 C8 N4 C7 #7 66 63 39 2 -0.605 0.000 0.050
N1 C8 C7 N4 #4 66 63 2 39 0.930 0.001 0.050
N4 C8 C7 N1 #1 39 63 2 66 -0.584 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4748
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 N4 66 64 63 39 0 -0.879 0.002 0.000 7.000 0.000
N1 C2 #2 C3 #3 H3 66 64 63 5 0 178.019 0.008 0.000 7.000 0.000
N1 C8 #8 N4 #4 C3 66 63 39 63 0 -3.117 0.012 0.000 4.000 0.000
N1 C8 #8 N4 #4 N5 66 63 39 40 0 -179.890 0.000 0.000 4.000 0.000
N1 C8 #8 C7 #7 C6 66 63 2 2 1 -178.292 0.002 0.000 1.800 0.000
N1 C8 #8 C7 #7 C9 66 63 2 4 1 -0.756 0.000 0.000 1.800 0.000
C2 N1 #1 C8 #8 N4 64 66 63 39 0 2.389 0.012 0.000 7.000 0.000
C2 N1 #1 C8 #8 C7 64 66 63 2 0 -178.611 0.004 0.000 7.000 0.000
C2 C3 #3 N4 #4 N5 64 63 39 40 0 177.896 0.005 0.000 4.000 0.000
C2 C3 #3 N4 #4 C8 64 63 39 63 0 2.291 0.006 0.000 4.000 0.000
C3 C2 #2 N1 #1 C8 63 64 66 63 0 -0.912 0.002 0.000 7.000 0.000
C3 N4 #4 N5 #5 C6 63 39 40 2 0 -177.304 0.000 0.000 0.000 0.000
C3 N4 #4 N5 #5 C1_ 63 39 40 1 0 42.644 0.000 0.000 0.000 0.000
C3 N4 #4 C8 #8 C7 63 39 63 2 0 177.512 0.008 0.000 4.000 0.000
N4 C3 #3 C2 #2 H2 39 63 64 5 0 179.897 0.000 0.000 7.000 0.000
N4 N5 #5 C6 #6 C7 39 40 2 2 0 2.321 0.006 0.000 3.700 0.000
N4 N5 #5 C6 #6 H6 39 40 2 5 0 -176.591 0.013 0.000 3.700 0.000
N4 N5 #5 C1_ #11 C2_ 39 40 1 1 0 64.214 0.003 0.000 0.000 0.250
N4 N5 #5 C1_ #11 O1_ 39 40 1 6 0 -174.627 0.005 0.000 0.000 0.250
N4 N5 #5 C1_ #11 H1_ 39 40 1 5 0 -59.135 0.000 0.000 0.000 0.250
N4 C8 #8 C7 #7 C6 39 63 2 2 1 0.743 0.000 0.000 1.800 0.000
N4 C8 #8 C7 #7 C9 39 63 2 4 1 178.279 0.002 0.000 1.800 0.000
N5 N4 #4 C3 #3 H3 40 39 63 5 0 -1.126 0.002 0.000 4.000 0.000
N5 N4 #4 C8 #8 C7 40 39 63 2 0 0.738 0.001 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 40 2 2 63 0 -1.975 0.014 0.000 12.000 0.000
N5 C6 #6 C7 #7 C9 40 2 2 4 0 -179.555 0.001 0.000 12.000 0.000
N5 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -143.725 0.198 0.000 0.000 0.300
N5 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 100.585 0.229 0.000 0.000 0.300
N5 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 -21.654 0.213 0.000 0.000 0.300
N5 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -124.772 0.197 0.000 0.000 0.200
C6 N5 #5 N4 #4 C8 2 40 39 63 0 -1.820 0.000 0.000 0.000 0.000
C6 N5 #5 C1_ #11 C2_ 2 40 1 1 0 -65.800 0.006 0.000 0.000 0.250
C6 N5 #5 C1_ #11 O1_ 2 40 1 6 0 55.360 0.004 0.000 0.000 0.250
C6 N5 #5 C1_ #11 H1_ 2 40 1 5 0 170.851 0.014 0.000 0.000 0.250
C7 C6 #6 N5 #5 C1_ 2 2 40 1 0 138.111 1.649 0.000 3.700 0.000
C8 N1 #1 C2 #2 H2 63 66 64 5 0 178.373 0.006 0.000 7.000 0.000
C8 N4 #4 C3 #3 H3 63 39 63 5 0 -176.731 0.013 0.000 4.000 0.000
C8 N4 #4 N5 #5 C1_ 63 39 40 1 0 -141.872 0.000 0.000 0.000 0.000
C8 C7 #7 C6 #6 H6 63 2 2 5 0 176.815 0.037 0.000 12.000 0.000
C9 C7 #7 C6 #6 H6 4 2 2 5 0 -0.766 0.002 0.000 12.000 0.000
C1_ N5 #5 C6 #6 H6 1 40 2 5 0 -40.801 1.580 0.000 3.700 0.000
C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 75.857 0.292 0.000 0.270 0.237
C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 153.464 0.510 -0.688 1.757 0.477
C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 33.054 0.443 0.144 -0.547 1.126
C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -85.699 -0.180 0.639 -0.630 0.264
C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 21.527 -0.393 0.000 0.243 -0.596
C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 145.111 0.659 -0.681 0.755 0.755
C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -97.152 0.953 0.571 0.319 0.570
C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 0.297 -0.596 0.000 0.243 -0.596
C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -29.341 0.187 0.000 0.270 0.237
C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -156.113 0.230 0.103 0.681 0.332
C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 -34.522 0.021 0.000 0.000 0.054
C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 81.964 -0.175 0.639 -0.630 0.264
O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 94.025 2.161 0.408 1.397 0.961
O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 -21.048 -0.291 -0.654 1.072 0.279
O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 35.249 1.186 0.408 1.397 0.961
O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -85.161 1.550 -0.688 1.757 0.477
O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 156.086 0.244 -0.654 1.072 0.279
C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 -21.666 0.038 0.000 0.000 0.054
C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -136.739 0.007 0.639 -0.630 0.264
C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -171.881 0.016 0.000 0.270 0.237
C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 55.086 0.648 -0.688 1.757 0.477
C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 -65.178 -0.061 0.639 -0.630 0.264
C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 174.004 0.001 0.639 -0.630 0.264
O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -82.328 0.767 -0.654 1.072 0.279
O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 83.964 1.522 -0.688 1.757 0.477
O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -154.446 0.650 0.408 1.397 0.961
O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 -37.960 -0.096 -0.654 1.072 0.279
C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 157.262 0.014 0.639 -0.630 0.264
C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 84.754 0.354 0.000 0.270 0.237
C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 177.679 0.001 0.000 0.270 0.237
C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 117.993 0.969 0.571 0.319 0.570
C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 -38.716 0.396 0.639 -0.630 0.264
O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 -64.447 1.442 0.408 1.397 0.961
O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 178.360 0.001 -0.654 1.072 0.279
O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -143.904 0.493 -0.654 1.072 0.279
O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 82.875 0.777 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 175.289 0.010 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 54.471 0.199 -0.654 1.072 0.279
H2 C2 #2 C3 #3 H3 5 64 63 5 0 -1.205 0.003 0.000 7.000 0.000
H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 101.023 -0.978 0.284 -1.386 0.314
H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 -50.890 0.339 0.596 -0.276 0.346
H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 38.509 -0.195 0.284 -1.386 0.314
H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 -150.856 0.138 0.596 -0.276 0.346
H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -160.639 -0.070 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 58.095 -0.781 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 -62.723 -0.886 0.284 -1.386 0.314
H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -60.655 0.234 0.596 -0.276 0.346
H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 57.216 0.266 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 17.2746
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
72.818 9.797 39.437 -29.640 60.587 2.434
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.453 -0.039 0.209 -0.248 25.285 3.767 0.070
N5 #5 C2 #2 3.528 0.042 0.379 -0.336 -3.381 4.055 0.068
C6 #6 N1 #1 3.526 -0.003 0.262 -0.266 1.969 3.955 0.063
C6 #6 C2 #2 4.105 -0.067 0.089 -0.156 -0.308 4.193 0.068
C6 #6 C3 #3 3.517 0.153 0.578 -0.425 1.053 4.193 0.068
C7 #7 C2 #2 3.537 0.131 0.541 -0.410 0.590 4.193 0.068
C7 #7 C3 #3 3.432 0.264 0.762 -0.498 -2.373 4.193 0.068
C9 #9 N1 #1 3.330 0.108 0.482 -0.374 -20.495 3.930 0.064
C9 #9 C2 #2 4.554 -0.055 0.022 -0.076 2.740 4.174 0.068
C9 #9 C3 #3 4.720 -0.047 0.014 -0.060 -10.332 4.174 0.068
C9 #9 N4 #4 3.594 0.014 0.327 -0.313 15.580 4.073 0.069
C9 #9 N5 #5 3.655 -0.026 0.233 -0.259 -20.810 4.032 0.068
N9 #10 N1 #1 4.229 -0.050 0.016 -0.066 24.438 3.767 0.070
N9 #10 C6 #6 3.530 0.041 0.376 -0.335 1.938 4.055 0.068
N9 #10 C8 #8 3.621 -0.006 0.278 -0.284 -5.349 4.055 0.068
C1_ #11 C2 #2 4.367 -0.057 0.027 -0.085 3.768 4.075 0.067
C1_ #11 C3 #3 3.166 0.631 1.314 -0.683 -15.159 4.075 0.067
C1_ #11 C7 #7 3.581 0.021 0.329 -0.309 4.897 4.075 0.067
C1_ #11 C8 #8 3.536 0.047 0.382 -0.335 6.379 4.075 0.067
C2_ #12 C2 #2 4.660 -0.044 0.012 -0.055 1.524 4.075 0.067
C2_ #12 C3 #3 3.671 -0.018 0.244 -0.263 -7.535 4.075 0.067
C2_ #12 N4 #4 3.065 0.707 1.445 -0.738 10.371 3.961 0.070
C2_ #12 C6 #6 3.220 0.486 1.099 -0.613 -1.066 4.075 0.067
C2_ #12 C7 #7 4.011 -0.066 0.081 -0.148 2.518 4.075 0.067
C2_ #12 C8 #8 3.933 -0.063 0.104 -0.168 3.303 4.075 0.067
O2_ #13 C3 #3 4.239 -0.053 0.024 -0.077 15.880 3.936 0.063
O2_ #13 N4 #4 4.044 -0.061 0.031 -0.092 -25.547 3.799 0.070
O2_ #13 N5 #5 3.689 -0.071 0.085 -0.156 28.497 3.742 0.071
C3_ #14 N4 #4 4.165 -0.064 0.037 -0.101 10.218 3.961 0.070
C3_ #14 N5 #5 3.287 0.152 0.587 -0.434 -13.145 3.914 0.070
C3_ #14 C6 #6 3.493 0.079 0.442 -0.363 -1.312 4.075 0.067
C3_ #14 C7 #7 4.443 -0.054 0.022 -0.075 2.277 4.075 0.067
O3_ #15 C1_ #11 3.643 -0.065 0.105 -0.170 -29.767 3.771 0.068
O3_ #15 O2_ #13 2.628 1.446 2.530 -1.084 43.004 3.558 0.076
C4_ #16 N4 #4 4.583 -0.043 0.010 -0.054 9.295 3.961 0.070
C4_ #16 N5 #5 3.401 0.047 0.395 -0.349 -12.712 3.914 0.070
C4_ #16 C6 #6 3.738 -0.037 0.196 -0.233 -1.227 4.075 0.067
C4_ #16 O2_ #13 2.997 0.451 1.054 -0.603 -15.562 3.771 0.068
C5_ #17 N5 #5 4.330 -0.053 0.019 -0.072 -13.355 3.914 0.070
C5_ #17 C6 #6 4.243 -0.063 0.039 -0.102 -1.083 4.075 0.067
C5_ #17 C1_ #11 3.607 -0.037 0.204 -0.241 12.379 3.938 0.068
C5_ #17 C2_ #12 3.738 -0.060 0.131 -0.191 5.155 3.938 0.068
C5_ #17 O3_ #15 3.237 0.077 0.444 -0.367 -14.428 3.771 0.068
O5_ #18 N5 #5 4.106 -0.056 0.021 -0.077 34.180 3.742 0.071
O5_ #18 C6 #6 3.565 -0.023 0.215 -0.239 3.123 3.936 0.063
O5_ #18 C1_ #11 3.863 -0.066 0.050 -0.116 -37.461 3.771 0.068
O5_ #18 C2_ #12 4.071 -0.057 0.025 -0.082 -15.342 3.771 0.068
O5_ #18 C3_ #14 2.937 0.620 1.307 -0.686 -15.873 3.771 0.068
O5_ #18 O3_ #15 3.834 -0.064 0.029 -0.093 39.533 3.558 0.076
O1_ #19 C3 #3 4.512 -0.041 0.011 -0.051 12.295 3.936 0.063
O1_ #19 N4 #4 3.643 -0.065 0.119 -0.183 -17.496 3.799 0.070
O1_ #19 C6 #6 2.988 0.830 1.577 -0.747 2.296 3.936 0.063
O1_ #19 C7 #7 4.285 -0.051 0.021 -0.072 -4.718 3.936 0.063
O1_ #19 O2_ #13 3.204 -0.020 0.282 -0.302 29.145 3.558 0.076
O1_ #19 O3_ #15 3.616 -0.075 0.062 -0.137 25.872 3.558 0.076
O1_ #19 O5_ #18 2.920 0.281 0.832 -0.551 31.932 3.558 0.076
H2 #20 N4 #4 3.208 0.005 0.133 -0.128 5.311 3.633 0.028
H2 #20 C8 #8 3.151 0.070 0.234 -0.164 1.651 3.793 0.025
H3 #21 N1 #1 3.356 -0.034 0.035 -0.069 -6.200 3.368 0.034
H3 #21 N5 #5 2.975 0.075 0.267 -0.192 -7.770 3.563 0.030
H3 #21 C8 #8 3.251 0.029 0.163 -0.134 1.602 3.793 0.025
H3 #21 C1_ #11 3.179 0.005 0.131 -0.126 10.013 3.599 0.028
H3 #21 C2_ #12 3.754 -0.026 0.016 -0.043 3.667 3.599 0.028
H3 #21 H2 #20 2.778 -0.017 0.050 -0.067 1.982 2.970 0.022
H6 #22 N4 #4 3.195 0.008 0.140 -0.131 5.333 3.633 0.028
H6 #22 C8 #8 3.279 0.021 0.148 -0.127 1.588 3.793 0.025
H6 #22 C9 #9 2.869 0.313 0.604 -0.291 6.298 3.763 0.025
H6 #22 N9 #10 3.724 -0.028 0.017 -0.044 -7.352 3.563 0.030
H6 #22 C1_ #11 2.874 0.172 0.414 -0.242 8.294 3.599 0.028
H6 #22 C2_ #12 3.527 -0.028 0.036 -0.064 3.899 3.599 0.028
H6 #22 C3_ #14 3.341 -0.020 0.072 -0.091 4.113 3.599 0.028
H6 #22 C4_ #16 3.353 -0.021 0.068 -0.089 4.098 3.599 0.028
H6 #22 C5_ #17 3.489 -0.027 0.042 -0.069 3.941 3.599 0.028
H6 #22 O5_ #18 2.612 0.283 0.621 -0.338 -12.725 3.325 0.035
H6 #22 O1_ #19 2.792 0.077 0.297 -0.220 -9.815 3.325 0.035
H1_ #23 C3 #3 2.985 0.192 0.424 -0.232 0.000 3.793 0.025
H1_ #23 N4 #4 2.687 0.528 0.928 -0.399 0.000 3.633 0.028
H1_ #23 C6 #6 3.405 -0.005 0.094 -0.099 0.000 3.793 0.025
H1_ #23 C8 #8 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025
H1_ #23 O2_ #13 2.509 0.505 0.942 -0.437 0.000 3.325 0.035
H1_ #23 C3_ #14 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028
H1_ #23 C4_ #16 3.025 0.060 0.234 -0.174 0.000 3.599 0.028
H1_ #23 H3 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H2_ #24 C2 #2 4.039 -0.022 0.011 -0.033 0.000 3.793 0.025
H2_ #24 C3 #3 3.318 0.011 0.128 -0.117 0.000 3.793 0.025
H2_ #24 N4 #4 2.767 0.359 0.690 -0.331 0.000 3.633 0.028
H2_ #24 N5 #5 2.665 0.479 0.868 -0.389 0.000 3.563 0.030
H2_ #24 C6 #6 3.176 0.058 0.214 -0.156 0.000 3.793 0.025
H2_ #24 C7 #7 3.600 -0.022 0.048 -0.069 0.000 3.793 0.025
H2_ #24 C8 #8 3.370 0.000 0.107 -0.106 0.000 3.793 0.025
H2_ #24 O3_ #15 2.911 0.015 0.183 -0.168 0.000 3.325 0.035
H2_ #24 C4_ #16 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H2_ #24 O1_ #19 3.322 -0.035 0.036 -0.071 0.000 3.325 0.035
H2_ #24 H1_ #23 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022
H21 #25 C3 #3 3.713 -0.025 0.010 -0.035 -10.646 3.403 0.031
H21 #25 C1_ #11 2.755 0.070 0.274 -0.204 23.057 3.276 0.033
H21 #25 C3_ #14 3.237 -0.033 0.038 -0.071 8.485 3.276 0.033
H21 #25 H1_ #23 2.518 -0.006 0.077 -0.083 0.000 2.792 0.021
H21 #25 H2_ #24 2.223 0.136 0.322 -0.186 0.000 2.792 0.021
H3_ #26 N5 #5 3.267 -0.016 0.088 -0.105 0.000 3.563 0.030
H3_ #26 C6 #6 3.023 0.156 0.370 -0.214 0.000 3.793 0.025
H3_ #26 C7 #7 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025
H3_ #26 C1_ #11 2.839 0.211 0.472 -0.261 0.000 3.599 0.028
H3_ #26 O2_ #13 3.318 -0.035 0.036 -0.072 0.000 3.325 0.035
H3_ #26 C5_ #17 2.686 0.465 0.838 -0.373 0.000 3.599 0.028
H3_ #26 O5_ #18 2.512 0.497 0.931 -0.433 0.000 3.325 0.035
H3_ #26 O1_ #19 2.842 0.046 0.242 -0.196 0.000 3.325 0.035
H3_ #26 H6 #22 2.759 -0.015 0.055 -0.070 0.000 2.970 0.022
H3_ #26 H2_ #24 2.401 0.107 0.279 -0.172 0.000 2.970 0.022
H31 #27 C2_ #12 2.371 0.802 1.337 -0.535 11.522 3.276 0.033
H31 #27 O2_ #13 2.005 0.085 0.231 -0.146 -43.946 2.469 0.019
H31 #27 C4_ #16 2.789 0.049 0.238 -0.188 9.826 3.276 0.033
H31 #27 H2_ #24 2.895 -0.020 0.013 -0.033 0.000 2.792 0.021
H31 #27 H3_ #26 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021
H4_ #28 C1_ #11 2.872 0.174 0.416 -0.243 0.000 3.599 0.028
H4_ #28 C2_ #12 2.791 0.274 0.566 -0.292 0.000 3.599 0.028
H4_ #28 O2_ #13 2.874 0.030 0.213 -0.182 0.000 3.325 0.035
H4_ #28 O3_ #15 2.586 0.331 0.691 -0.360 0.000 3.325 0.035
H4_ #28 O5_ #18 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H4_ #28 H3_ #26 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H4_ #28 H31 #27 2.615 -0.017 0.048 -0.065 0.000 2.792 0.021
H51_ #29 C3_ #14 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H51_ #29 O3_ #15 3.045 -0.019 0.106 -0.125 0.000 3.325 0.035
H51_ #29 O1_ #19 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H51_ #29 H3_ #26 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022
H51_ #29 H4_ #28 2.471 0.059 0.202 -0.143 0.000 2.970 0.022
H52_ #30 C3_ #14 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H52_ #30 O1_ #19 2.655 0.217 0.521 -0.304 0.000 3.325 0.035
H52_ #30 H4_ #28 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H5_ #31 C4_ #16 3.266 -0.033 0.034 -0.067 8.411 3.276 0.033
H5_ #31 H51_ #29 2.280 0.086 0.243 -0.157 0.000 2.792 0.021
H5_ #31 H52_ #30 2.247 0.113 0.286 -0.173 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406
New Structure Name/Conformational Index: BUYTOE10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C C2 #2 C=C C3 #3 C=C N4 #4 NPYL
N5 #5 N5A C6 #6 C5B C7 #7 C5B C8 #8 C5A
C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR
O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR
C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC
H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC
H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC
H51_ #29 HC H52_ #30 HC H5_ #31 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 C2 #2 2 C3 #3 2 N4 #4 39
N5 #5 65 C6 #6 64 C7 #7 64 C8 #8 63
C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1
O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1
C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5
H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5
H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5
H51_ #29 5 H52_ #30 5 H5_ #31 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000
O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000
C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000
H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.553 C2 #2 -0.050 C3 #3 -0.181 N4 #4 0.601
N5 #5 -0.707 C6 #6 0.139 C7 #7 0.019 C8 #8 -0.068
C9 #9 0.538 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280
O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280
C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150
H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000
H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000
H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 144.89778
Bond Stretching 2.63611
Angle Bending 45.95789
Out-of-Plane Bending -0.02973
Stretch-Bend -1.34588
Bond Torsion
Rotatable Bonds 2.74396
Ring Bonds 10.22087
Total Torsion 12.96483
Nonbonded
vdW Repulsion 38.70642
vdW Attraction -29.71899
Net vdW 8.98743
Electrostatic 75.72714
RMS gradient = 2.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 40 2 0 1.403 1.370 0.033 0.439 6.110
N1 #1 C8 #8 40 63 0 1.369 1.348 0.021 0.202 6.733
N1 #1 C1_ #11 40 1 0 1.454 1.446 0.008 0.022 4.922
C2 #2 C3 #3 2 2 0 1.349 1.333 0.016 0.164 9.505
C2 #2 H2 #20 2 5 0 1.080 1.083 -0.003 0.002 5.170
C3 #3 N4 #4 2 39 1 1.385 1.368 0.017 0.127 6.164
C3 #3 H3 #21 2 5 0 1.075 1.083 -0.008 0.027 5.170
N4 #4 N5 #5 39 65 0 1.344 1.339 0.005 0.009 5.513
N4 #4 C8 #8 39 63 0 1.382 1.364 0.018 0.137 6.301
N5 #5 C6 #6 65 64 0 1.344 1.335 0.009 0.052 8.258
C6 #6 C7 #7 64 64 0 1.417 1.418 -0.001 0.000 4.313
C6 #6 H6 #22 64 5 0 1.083 1.080 0.003 0.005 5.506
C7 #7 C8 #8 64 63 0 1.364 1.377 -0.013 0.089 7.118
C7 #7 C9 #9 64 4 1 1.419 1.422 -0.003 0.003 5.492
C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582
C1_ #11 C2_ #12 1 1 0 1.539 1.508 0.031 0.282 4.258
C1_ #11 O1_ #19 1 6 0 1.444 1.418 0.026 0.236 5.047
C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C2_ #12 O2_ #13 1 6 0 1.426 1.418 0.008 0.024 5.047
C2_ #12 C3_ #14 1 1 0 1.517 1.508 0.009 0.024 4.258
C2_ #12 H2_ #24 1 5 0 1.096 1.093 0.003 0.003 4.766
O2_ #13 H21 #25 6 21 0 0.981 0.972 0.009 0.045 7.794
C3_ #14 O3_ #15 1 6 0 1.438 1.418 0.020 0.140 5.047
C3_ #14 C4_ #16 1 1 0 1.524 1.508 0.016 0.074 4.258
C3_ #14 H3_ #26 1 5 0 1.094 1.093 0.001 0.000 4.766
O3_ #15 H31 #27 6 21 0 0.975 0.972 0.003 0.005 7.794
C4_ #16 C5_ #17 1 1 0 1.530 1.508 0.022 0.147 4.258
C4_ #16 O1_ #19 1 6 0 1.449 1.418 0.031 0.329 5.047
C4_ #16 H4_ #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C5_ #17 O5_ #18 1 6 0 1.426 1.418 0.008 0.025 5.047
C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C5_ #17 H52_ #30 1 5 0 1.094 1.093 0.001 0.000 4.766
O5_ #18 H5_ #31 6 21 0 0.978 0.972 0.006 0.018 7.794
TOTAL BOND STRAIN ENERGY = 2.6361
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 2 40 63 0 107.143 120.447 -13.304 4.274 1.008
C2 N1 #1 C1_ 2 40 1 0 128.332 118.873 9.459 1.828 0.998
C8 N1 #1 C1_ 63 40 1 0 123.515 114.473 9.042 1.820 1.084
N1 C2 #2 C3 40 2 2 0 109.509 126.830 -17.321 5.699 0.773
N1 C2 #2 H2 40 2 5 0 121.078 112.322 8.756 0.896 0.568
C3 C2 #2 H2 2 2 5 0 129.413 121.004 8.409 0.781 0.535
C2 C3 #3 N4 2 2 39 1 106.707 122.360 -15.653 5.815 0.976
C2 C3 #3 H3 2 2 5 0 131.153 121.004 10.149 1.122 0.535
N4 C3 #3 H3 39 2 5 1 122.137 115.724 6.413 0.564 0.655
C3 N4 #4 N5 2 39 65 1 137.751 133.220 4.531 0.392 0.900
C3 N4 #4 C8 2 39 63 1 109.317 130.275 -20.958 9.470 0.858
N5 N4 #4 C8 65 39 63 0 112.927 112.087 0.840 0.020 1.284
N4 N5 #5 C6 39 65 64 0 102.932 101.550 1.382 0.072 1.738
N5 C6 #6 C7 65 64 64 0 113.503 113.570 -0.067 0.000 0.916
N5 C6 #6 H6 65 64 5 0 118.438 118.412 0.026 0.000 0.664
C7 C6 #6 H6 64 64 5 0 128.059 127.405 0.654 0.005 0.546
C6 C7 #7 C8 64 64 63 0 103.414 108.239 -4.825 0.457 0.866
C6 C7 #7 C9 64 64 4 1 128.236 126.131 2.105 0.077 0.804
C8 C7 #7 C9 63 64 4 1 128.345 123.889 4.456 0.356 0.845
N1 C8 #8 N4 40 63 39 0 107.309 119.261 -11.952 3.773 1.112
N1 C8 #8 C7 40 63 64 0 145.465 130.865 14.600 3.546 0.845
N4 C8 #8 C7 39 63 64 0 107.225 107.255 -0.030 0.000 0.813
C7 C9 #9 N9 64 4 42 1 178.940 180.000 -1.060 0.012 0.473
N1 C1_ #11 C2_ 40 1 1 0 111.782 108.678 3.104 0.233 1.130
N1 C1_ #11 O1_ 40 1 6 0 110.481 110.779 -0.298 0.003 1.371
N1 C1_ #11 H1_ 40 1 5 0 109.787 109.870 -0.083 0.000 0.719
C2_ C1_ #11 O1_ 1 1 6 0 106.662 108.133 -1.471 0.048 0.992
C2_ C1_ #11 H1_ 1 1 5 0 110.993 110.549 0.444 0.003 0.636
O1_ C1_ #11 H1_ 6 1 5 0 106.988 108.577 -1.589 0.044 0.781
C1_ C2_ #12 O2_ 1 1 6 0 114.556 108.133 6.423 0.857 0.992
C1_ C2_ #12 C3_ 1 1 1 0 101.147 109.608 -8.461 1.414 0.851
C1_ C2_ #12 H2_ 1 1 5 0 110.941 110.549 0.392 0.002 0.636
O2_ C2_ #12 C3_ 6 1 1 0 111.485 108.133 3.352 0.239 0.992
O2_ C2_ #12 H2_ 6 1 5 0 108.180 108.577 -0.397 0.003 0.781
C3_ C2_ #12 H2_ 1 1 5 0 110.420 110.549 -0.129 0.000 0.636
C2_ O2_ #13 H21 1 6 21 0 105.817 106.503 -0.686 0.008 0.793
C2_ C3_ #14 O3_ 1 1 6 0 107.682 108.133 -0.451 0.004 0.992
C2_ C3_ #14 C4_ 1 1 1 0 102.270 109.608 -7.338 1.056 0.851
C2_ C3_ #14 H3_ 1 1 5 0 113.448 110.549 2.899 0.115 0.636
O3_ C3_ #14 C4_ 6 1 1 0 110.901 108.133 2.768 0.163 0.992
O3_ C3_ #14 H3_ 6 1 5 0 107.581 108.577 -0.996 0.017 0.781
C4_ C3_ #14 H3_ 1 1 5 0 114.757 110.549 4.208 0.240 0.636
C3_ O3_ #15 H31 1 6 21 0 107.884 106.503 1.381 0.033 0.793
C3_ C4_ #16 C5_ 1 1 1 0 112.949 109.608 3.341 0.203 0.851
C3_ C4_ #16 O1_ 1 1 6 0 107.068 108.133 -1.065 0.025 0.992
C3_ C4_ #16 H4_ 1 1 5 0 112.254 110.549 1.705 0.040 0.636
C5_ C4_ #16 O1_ 1 1 6 0 107.373 108.133 -0.760 0.013 0.992
C5_ C4_ #16 H4_ 1 1 5 0 110.119 110.549 -0.430 0.003 0.636
O1_ C4_ #16 H4_ 6 1 5 0 106.715 108.577 -1.862 0.060 0.781
C4_ C5_ #17 O5_ 1 1 6 0 109.527 108.133 1.394 0.042 0.992
C4_ C5_ #17 H51_ 1 1 5 0 111.881 110.549 1.332 0.025 0.636
C4_ C5_ #17 H52_ 1 1 5 0 111.161 110.549 0.612 0.005 0.636
O5_ C5_ #17 H51_ 6 1 5 0 107.157 108.577 -1.420 0.035 0.781
O5_ C5_ #17 H52_ 6 1 5 0 108.122 108.577 -0.455 0.004 0.781
H51_ C5_ #17 H52_ 5 1 5 0 108.843 108.836 0.007 0.000 0.516
C5_ O5_ #18 H5_ 1 6 21 0 106.331 106.503 -0.172 0.001 0.793
C1_ O1_ #19 C4_ 1 6 1 0 108.180 106.926 1.254 0.041 1.197
TOTAL ANGLE STRAIN ENERGY = 45.9579
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 2 40 63 0 107.143 -13.304 0.033 -0.327 0.300
C8 N1 #1 C2 63 40 2 0 107.143 -13.304 0.021 -0.209 0.300
C2 N1 #1 C1_ 2 40 1 0 128.332 9.459 0.033 0.233 0.300
C1_ N1 #1 C2 1 40 2 0 128.332 9.459 0.008 0.056 0.300
C8 N1 #1 C1_ 63 40 1 0 123.515 9.042 0.021 0.142 0.300
C1_ N1 #1 C8 1 40 63 0 123.515 9.042 0.008 0.054 0.300
N1 C2 #2 C3 40 2 2 0 109.509 -17.321 0.033 -0.554 0.390
C3 C2 #2 N1 2 2 40 0 109.509 -17.321 0.016 -0.198 0.289
N1 C2 #2 H2 40 2 5 0 121.078 8.756 0.033 0.332 0.463
H2 C2 #2 N1 5 2 40 0 121.078 8.756 -0.003 -0.004 0.070
C3 C2 #2 H2 2 2 5 0 129.413 8.409 0.016 0.069 0.207
H2 C2 #2 C3 5 2 2 0 129.413 8.409 -0.003 -0.009 0.157
C2 C3 #3 N4 2 2 39 2 106.707 -15.653 0.016 -0.185 0.300
N4 C3 #3 C2 39 2 2 2 106.707 -15.653 0.017 -0.203 0.300
C2 C3 #3 H3 2 2 5 0 131.153 10.149 0.016 0.083 0.207
H3 C3 #3 C2 5 2 2 0 131.153 10.149 -0.008 -0.034 0.157
N4 C3 #3 H3 39 2 5 2 122.137 6.413 0.017 0.083 0.300
H3 C3 #3 N4 5 2 39 2 122.137 6.413 -0.008 -0.014 0.100
C3 N4 #4 N5 2 39 65 1 137.751 4.531 0.017 0.059 0.300
N5 N4 #4 C3 65 39 2 1 137.751 4.531 0.005 0.016 0.300
C3 N4 #4 C8 2 39 63 1 109.317 -20.958 0.017 -0.272 0.300
C8 N4 #4 C3 63 39 2 1 109.317 -20.958 0.018 -0.279 0.300
N5 N4 #4 C8 65 39 63 0 112.927 0.840 0.005 0.005 0.506
C8 N4 #4 N5 63 39 65 0 112.927 0.840 0.018 0.028 0.741
N4 N5 #5 C6 39 65 64 0 102.932 1.382 0.005 0.009 0.528
C6 N5 #5 N4 64 65 39 0 102.932 1.382 0.009 0.021 0.644
N5 C6 #6 C7 65 64 64 0 113.503 -0.067 0.009 -0.001 0.403
C7 C6 #6 N5 64 64 65 0 113.503 -0.067 -0.001 0.000 0.079
N5 C6 #6 H6 65 64 5 0 118.438 0.026 0.009 0.000 0.436
H6 C6 #6 N5 5 64 65 0 118.438 0.026 0.003 0.000 0.051
C7 C6 #6 H6 64 64 5 0 128.059 0.654 -0.001 0.000 0.369
H6 C6 #6 C7 5 64 64 0 128.059 0.654 0.003 0.000 0.085
C6 C7 #7 C8 64 64 63 0 103.414 -4.825 -0.001 0.000 0.030
C8 C7 #7 C6 63 64 64 0 103.414 -4.825 -0.013 0.033 0.206
C6 C7 #7 C9 64 64 4 1 128.236 2.105 -0.001 -0.001 0.300
C9 C7 #7 C6 4 64 64 1 128.236 2.105 -0.003 -0.005 0.300
C8 C7 #7 C9 63 64 4 1 128.345 4.456 -0.013 -0.044 0.300
C9 C7 #7 C8 4 64 63 1 128.345 4.456 -0.003 -0.010 0.300
N1 C8 #8 N4 40 63 39 0 107.309 -11.952 0.021 -0.188 0.300
N4 C8 #8 N1 39 63 40 0 107.309 -11.952 0.018 -0.159 0.300
N1 C8 #8 C7 40 63 64 0 145.465 14.600 0.021 0.229 0.300
C7 C8 #8 N1 64 63 40 0 145.465 14.600 -0.013 -0.143 0.300
N4 C8 #8 C7 39 63 64 0 107.225 -0.030 0.018 -0.001 0.422
C7 C8 #8 N4 64 63 39 0 107.225 -0.030 -0.013 0.000 0.409
N1 C1_ #11 C2_ 40 1 1 0 111.782 3.104 0.008 0.018 0.300
C2_ C1_ #11 N1 1 1 40 0 111.782 3.104 0.031 0.073 0.300
N1 C1_ #11 O1_ 40 1 6 0 110.481 -0.298 0.008 -0.002 0.300
O1_ C1_ #11 N1 6 1 40 0 110.481 -0.298 0.026 -0.006 0.300
N1 C1_ #11 H1_ 40 1 5 0 109.787 -0.083 0.008 -0.001 0.335
H1_ C1_ #11 N1 5 1 40 0 109.787 -0.083 0.004 0.000 0.023
C2_ C1_ #11 O1_ 1 1 6 0 106.662 -1.471 0.031 -0.020 0.173
O1_ C1_ #11 C2_ 6 1 1 0 106.662 -1.471 0.026 -0.040 0.417
C2_ C1_ #11 H1_ 1 1 5 0 110.993 0.444 0.031 0.008 0.227
H1_ C1_ #11 C2_ 5 1 1 0 110.993 0.444 0.004 0.000 0.070
O1_ C1_ #11 H1_ 6 1 5 0 106.988 -1.589 0.026 -0.046 0.436
H1_ C1_ #11 O1_ 5 1 6 0 106.988 -1.589 0.004 0.000 0.013
C1_ C2_ #12 O2_ 1 1 6 0 114.556 6.423 0.031 0.087 0.173
O2_ C2_ #12 C1_ 6 1 1 0 114.556 6.423 0.008 0.055 0.417
C1_ C2_ #12 C3_ 1 1 1 0 101.147 -8.461 0.031 -0.137 0.206
C3_ C2_ #12 C1_ 1 1 1 0 101.147 -8.461 0.009 -0.039 0.206
C1_ C2_ #12 H2_ 1 1 5 0 110.941 0.392 0.031 0.007 0.227
H2_ C2_ #12 C1_ 5 1 1 0 110.941 0.392 0.003 0.000 0.070
O2_ C2_ #12 C3_ 6 1 1 0 111.485 3.352 0.008 0.028 0.417
C3_ C2_ #12 O2_ 1 1 6 0 111.485 3.352 0.009 0.013 0.173
O2_ C2_ #12 H2_ 6 1 5 0 108.180 -0.397 0.008 -0.004 0.436
H2_ C2_ #12 O2_ 5 1 6 0 108.180 -0.397 0.003 0.000 0.013
C3_ C2_ #12 H2_ 1 1 5 0 110.420 -0.129 0.009 -0.001 0.227
H2_ C2_ #12 C3_ 5 1 1 0 110.420 -0.129 0.003 0.000 0.070
C2_ O2_ #13 H21 1 6 21 0 105.817 -0.686 0.008 -0.004 0.256
H21 O2_ #13 C2_ 21 6 1 0 105.817 -0.686 0.009 -0.002 0.143
C2_ C3_ #14 O3_ 1 1 6 0 107.682 -0.451 0.009 -0.002 0.173
O3_ C3_ #14 C2_ 6 1 1 0 107.682 -0.451 0.020 -0.009 0.417
C2_ C3_ #14 C4_ 1 1 1 0 102.270 -7.338 0.009 -0.034 0.206
C4_ C3_ #14 C2_ 1 1 1 0 102.270 -7.338 0.016 -0.060 0.206
C2_ C3_ #14 H3_ 1 1 5 0 113.448 2.899 0.009 0.015 0.227
H3_ C3_ #14 C2_ 5 1 1 0 113.448 2.899 0.001 0.000 0.070
O3_ C3_ #14 C4_ 6 1 1 0 110.901 2.768 0.020 0.058 0.417
C4_ C3_ #14 O3_ 1 1 6 0 110.901 2.768 0.016 0.019 0.173
O3_ C3_ #14 H3_ 6 1 5 0 107.581 -0.996 0.020 -0.022 0.436
H3_ C3_ #14 O3_ 5 1 6 0 107.581 -0.996 0.001 0.000 0.013
C4_ C3_ #14 H3_ 1 1 5 0 114.757 4.208 0.016 0.038 0.227
H3_ C3_ #14 C4_ 5 1 1 0 114.757 4.208 0.001 0.000 0.070
C3_ O3_ #15 H31 1 6 21 0 107.884 1.381 0.020 0.018 0.256
H31 O3_ #15 C3_ 21 6 1 0 107.884 1.381 0.003 0.002 0.143
C3_ C4_ #16 C5_ 1 1 1 0 112.949 3.341 0.016 0.027 0.206
C5_ C4_ #16 C3_ 1 1 1 0 112.949 3.341 0.022 0.039 0.206
C3_ C4_ #16 O1_ 1 1 6 0 107.068 -1.065 0.016 -0.007 0.173
O1_ C4_ #16 C3_ 6 1 1 0 107.068 -1.065 0.031 -0.035 0.417
C3_ C4_ #16 H4_ 1 1 5 0 112.254 1.705 0.016 0.015 0.227
H4_ C4_ #16 C3_ 5 1 1 0 112.254 1.705 0.002 0.001 0.070
C5_ C4_ #16 O1_ 1 1 6 0 107.373 -0.760 0.022 -0.007 0.173
O1_ C4_ #16 C5_ 6 1 1 0 107.373 -0.760 0.031 -0.025 0.417
C5_ C4_ #16 H4_ 1 1 5 0 110.119 -0.430 0.022 -0.005 0.227
H4_ C4_ #16 C5_ 5 1 1 0 110.119 -0.430 0.002 0.000 0.070
O1_ C4_ #16 H4_ 6 1 5 0 106.715 -1.862 0.031 -0.063 0.436
H4_ C4_ #16 O1_ 5 1 6 0 106.715 -1.862 0.002 0.000 0.013
C4_ C5_ #17 O5_ 1 1 6 0 109.527 1.394 0.022 0.014 0.173
O5_ C5_ #17 C4_ 6 1 1 0 109.527 1.394 0.008 0.012 0.417
C4_ C5_ #17 H51_ 1 1 5 0 111.881 1.332 0.022 0.017 0.227
H51_ C5_ #17 C4_ 5 1 1 0 111.881 1.332 0.001 0.000 0.070
C4_ C5_ #17 H52_ 1 1 5 0 111.161 0.612 0.022 0.008 0.227
H52_ C5_ #17 C4_ 5 1 1 0 111.161 0.612 0.001 0.000 0.070
O5_ C5_ #17 H51_ 6 1 5 0 107.157 -1.420 0.008 -0.013 0.436
H51_ C5_ #17 O5_ 5 1 6 0 107.157 -1.420 0.001 0.000 0.013
O5_ C5_ #17 H52_ 6 1 5 0 108.122 -0.455 0.008 -0.004 0.436
H52_ C5_ #17 O5_ 5 1 6 0 108.122 -0.455 0.001 0.000 0.013
H51_ C5_ #17 H52_ 5 1 5 0 108.843 0.007 0.001 0.000 0.115
H52_ C5_ #17 H51_ 5 1 5 0 108.843 0.007 0.001 0.000 0.115
C5_ O5_ #18 H5_ 1 6 21 0 106.331 -0.172 0.008 -0.001 0.256
H5_ O5_ #18 C5_ 21 6 1 0 106.331 -0.172 0.006 0.000 0.143
C1_ O1_ #19 C4_ 1 6 1 0 108.180 1.254 0.026 0.025 0.309
C4_ O1_ #19 C1_ 1 6 1 0 108.180 1.254 0.031 0.030 0.309
TOTAL STRETCH-BEND STRAIN ENERGY = -1.3459
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 C1_ #11 2 40 63 1 -8.868 -0.009 -0.005
C2 N1 C1_ C8 #8 2 40 1 63 10.824 -0.013 -0.005
C8 N1 C1_ C2 #2 63 40 1 2 -10.176 -0.011 -0.005
N1 C2 C3 H2 #20 40 2 2 5 -0.104 0.000 0.012
N1 C2 H2 C3 #3 40 2 5 2 0.114 0.000 0.012
C3 C2 H2 N1 #1 2 2 5 40 -0.126 0.000 0.012
C2 C3 N4 H3 #21 2 2 39 5 0.548 0.000 0.020
C2 C3 H3 N4 #4 2 2 5 39 -0.697 0.000 0.020
N4 C3 H3 C2 #2 39 2 5 2 0.619 0.000 0.020
C3 N4 N5 C8 #8 2 39 65 63 -0.931 0.000 0.020
C3 N4 C8 N5 #5 2 39 63 65 0.664 0.000 0.020
N5 N4 C8 C3 #3 65 39 63 2 -0.680 0.000 0.020
N5 C6 C7 H6 #22 65 64 64 5 -0.143 0.000 0.052
N5 C6 H6 C7 #7 65 64 5 64 0.149 0.000 0.052
C7 C6 H6 N5 #5 64 64 5 65 -0.167 0.000 0.052
C6 C7 C8 C9 #9 64 64 63 4 -0.615 0.000 0.040
C6 C7 C9 C8 #8 64 64 4 63 0.762 0.001 0.040
C8 C7 C9 C6 #6 63 64 4 64 -0.763 0.001 0.040
N1 C8 N4 C7 #7 40 63 39 64 -0.256 0.000 0.050
N1 C8 C7 N4 #4 40 63 64 39 0.432 0.000 0.050
N4 C8 C7 N1 #1 39 63 64 40 -0.256 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0297
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 N4 40 2 2 39 0 -0.849 0.003 0.000 12.000 0.000
N1 C2 #2 C3 #3 H3 40 2 2 5 0 179.878 0.000 0.000 12.000 0.000
N1 C8 #8 N4 #4 C3 40 63 39 2 0 0.664 0.001 0.000 4.000 0.000
N1 C8 #8 N4 #4 N5 40 63 39 65 0 179.944 0.000 0.000 4.000 0.000
N1 C8 #8 C7 #7 C6 40 63 64 64 0 -179.656 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 C9 40 63 64 4 0 1.128 0.003 0.000 7.000 0.000
N1 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -86.236 0.121 0.000 0.000 0.300
N1 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 153.735 0.121 0.000 0.000 0.300
N1 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 36.594 0.099 0.000 0.000 0.300
N1 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -136.310 0.166 0.000 0.000 0.200
C2 N1 #1 C8 #8 N4 2 40 63 39 0 -1.156 0.001 0.000 3.600 0.000
C2 N1 #1 C8 #8 C7 2 40 63 64 0 178.391 0.003 0.000 3.600 0.000
C2 N1 #1 C1_ #11 C2_ 2 40 1 1 0 -86.903 0.105 0.000 0.000 0.250
C2 N1 #1 C1_ #11 O1_ 2 40 1 6 0 31.707 0.114 0.000 0.000 0.250
C2 N1 #1 C1_ #11 H1_ 2 40 1 5 0 149.471 0.128 0.000 0.000 0.250
C2 C3 #3 N4 #4 N5 2 2 39 65 1 -178.893 0.002 0.000 6.000 0.000
C2 C3 #3 N4 #4 C8 2 2 39 63 1 0.120 0.000 0.000 6.000 0.000
C3 C2 #2 N1 #1 C8 2 2 40 63 0 1.269 0.002 0.000 3.700 0.000
C3 C2 #2 N1 #1 C1_ 2 2 40 1 0 169.936 0.113 0.000 3.700 0.000
C3 N4 #4 N5 #5 C6 2 39 65 64 0 178.775 0.002 0.000 4.000 0.000
C3 N4 #4 C8 #8 C7 2 39 63 64 0 -179.067 0.001 0.000 4.000 0.000
N4 C3 #3 C2 #2 H2 39 2 2 5 0 179.285 0.002 0.000 12.000 0.000
N4 N5 #5 C6 #6 C7 39 65 64 64 0 0.142 0.000 0.000 7.000 0.000
N4 N5 #5 C6 #6 H6 39 65 64 5 0 179.979 0.000 0.000 7.000 0.000
N4 C8 #8 N1 #1 C1_ 39 63 40 1 0 -170.501 0.098 0.000 3.600 0.000
N4 C8 #8 C7 #7 C6 39 63 64 64 0 -0.108 0.000 0.000 7.000 0.000
N4 C8 #8 C7 #7 C9 39 63 64 4 0 -179.324 0.001 0.000 7.000 0.000
N5 N4 #4 C3 #3 H3 65 39 2 5 1 0.460 0.000 0.000 6.000 0.000
N5 N4 #4 C8 #8 C7 65 39 63 64 0 0.212 0.000 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 65 64 64 63 0 -0.021 0.000 0.000 7.000 0.000
N5 C6 #6 C7 #7 C9 65 64 64 4 0 179.196 0.001 0.000 7.000 0.000
C6 N5 #5 N4 #4 C8 64 65 39 63 0 -0.214 0.000 0.000 4.000 0.000
C7 C8 #8 N1 #1 C1_ 64 63 40 1 0 9.046 0.089 0.000 3.600 0.000
C8 N1 #1 C2 #2 H2 63 40 2 5 0 -178.852 0.001 0.000 3.700 0.000
C8 N1 #1 C1_ #11 C2_ 63 40 1 1 0 80.080 0.063 0.000 0.000 0.250
C8 N1 #1 C1_ #11 O1_ 63 40 1 6 0 -161.309 0.055 0.000 0.000 0.250
C8 N1 #1 C1_ #11 H1_ 63 40 1 5 0 -43.546 0.044 0.000 0.000 0.250
C8 N4 #4 C3 #3 H3 63 39 2 5 1 179.473 0.001 0.000 6.000 0.000
C8 C7 #7 C6 #6 H6 63 64 64 5 0 -179.839 0.000 0.000 7.000 0.000
C9 C7 #7 C6 #6 H6 4 64 64 5 0 -0.623 0.001 0.000 7.000 0.000
C1_ N1 #1 C2 #2 H2 1 40 2 5 0 -10.185 0.116 0.000 3.700 0.000
C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -75.052 0.287 0.000 0.270 0.237
C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 79.643 1.410 -0.688 1.757 0.477
C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 -37.263 0.283 0.144 -0.547 1.126
C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -161.421 0.010 0.639 -0.630 0.264
C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 -9.802 -0.551 0.000 0.243 -0.596
C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 111.760 1.157 -0.681 0.755 0.755
C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -130.189 0.818 0.571 0.319 0.570
C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 -14.624 -0.497 0.000 0.243 -0.596
C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -178.395 0.001 0.000 0.270 0.237
C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -87.690 0.879 0.103 0.681 0.332
C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 30.291 0.027 0.000 0.000 0.054
C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 147.080 0.017 0.639 -0.630 0.264
O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 152.907 0.720 0.408 1.397 0.961
O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 36.707 -0.115 -0.654 1.072 0.279
O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 -42.550 1.180 0.408 1.397 0.961
O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -159.456 0.320 -0.688 1.757 0.477
O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 76.386 0.657 -0.654 1.072 0.279
C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 32.877 0.023 0.000 0.000 0.054
C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -83.323 -0.178 0.639 -0.630 0.264
C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 39.043 0.172 0.000 0.270 0.237
C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 -179.895 0.000 -0.688 1.757 0.477
C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 61.438 -0.013 0.639 -0.630 0.264
C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 -60.478 0.000 0.639 -0.630 0.264
O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -162.837 0.131 -0.654 1.072 0.279
O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 157.742 0.371 -0.688 1.757 0.477
O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -84.277 1.946 0.408 1.397 0.961
O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 32.512 -0.172 -0.654 1.072 0.279
C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 80.257 -0.171 0.639 -0.630 0.264
C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -67.264 0.238 0.000 0.270 0.237
C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 -44.123 0.170 0.000 0.270 0.237
C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 104.221 0.993 0.571 0.319 0.570
C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 35.590 0.460 0.639 -0.630 0.264
O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 62.302 1.397 0.408 1.397 0.961
O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 -53.517 0.180 -0.654 1.072 0.279
O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -84.263 0.800 -0.654 1.072 0.279
O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 153.572 0.292 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 -56.365 0.237 -0.654 1.072 0.279
O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 -178.281 0.001 -0.654 1.072 0.279
H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.012 0.000 0.000 12.000 0.000
H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 159.537 -0.079 0.284 -1.386 0.314
H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 160.639 0.068 0.596 -0.276 0.346
H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 -43.901 -0.370 0.284 -1.386 0.314
H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 58.981 0.249 0.596 -0.276 0.346
H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -89.640 -1.089 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 -172.184 -0.011 0.284 -1.386 0.314
H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 65.899 -0.947 0.284 -1.386 0.314
H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 77.433 0.167 0.596 -0.276 0.346
H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -165.392 0.040 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 12.9648
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
87.459 8.987 38.706 -29.719 75.727 2.744
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.438 0.011 0.334 -0.323 27.912 3.890 0.072
N5 #5 C2 #2 3.532 0.040 0.373 -0.333 2.457 4.055 0.068
C6 #6 N1 #1 3.549 0.029 0.353 -0.323 -5.312 4.055 0.068
C6 #6 C2 #2 4.126 -0.067 0.083 -0.151 -0.552 4.193 0.068
C6 #6 C3 #3 3.486 0.189 0.639 -0.450 -1.769 4.193 0.068
C7 #7 C2 #2 3.593 0.081 0.452 -0.370 -0.065 4.193 0.068
C7 #7 C3 #3 3.442 0.249 0.738 -0.489 -0.245 4.193 0.068
C9 #9 N1 #1 3.389 0.146 0.569 -0.423 -21.555 4.032 0.068
C9 #9 C2 #2 4.632 -0.051 0.017 -0.068 -1.908 4.174 0.068
C9 #9 C3 #3 4.740 -0.046 0.013 -0.059 -6.752 4.174 0.068
C9 #9 N4 #4 3.600 0.011 0.320 -0.310 22.053 4.073 0.069
C9 #9 N5 #5 3.678 -0.033 0.216 -0.249 -25.407 4.032 0.068
N9 #10 N1 #1 4.275 -0.057 0.021 -0.078 23.658 3.890 0.072
N9 #10 C6 #6 3.633 -0.011 0.267 -0.278 -5.229 4.055 0.068
N9 #10 C8 #8 3.588 0.009 0.310 -0.302 2.578 4.055 0.068
C1_ #11 C3 #3 3.655 -0.013 0.258 -0.270 -7.897 4.075 0.067
C1_ #11 N4 #4 3.610 -0.033 0.223 -0.256 26.527 3.961 0.070
C1_ #11 C6 #6 4.563 -0.048 0.015 -0.063 6.486 4.075 0.067
C1_ #11 C7 #7 3.328 0.271 0.767 -0.496 0.909 4.075 0.067
C1_ #11 C9 #9 3.538 0.034 0.358 -0.324 32.325 4.053 0.067
C1_ #11 N9 #10 4.083 -0.065 0.041 -0.106 -29.055 3.914 0.070
C2_ #12 C2 #2 3.386 0.188 0.631 -0.443 -1.015 4.075 0.067
C2_ #12 C3 #3 4.369 -0.057 0.027 -0.084 -3.809 4.075 0.067
C2_ #12 N4 #4 4.294 -0.058 0.025 -0.082 12.856 3.961 0.070
C2_ #12 C7 #7 3.881 -0.060 0.123 -0.183 0.449 4.075 0.067
C2_ #12 C8 #8 3.243 0.432 1.018 -0.586 -1.432 4.075 0.067
C2_ #12 C9 #9 3.938 -0.065 0.096 -0.161 12.547 4.053 0.067
C2_ #12 N9 #10 4.348 -0.052 0.018 -0.070 -11.779 3.914 0.070
O2_ #13 N1 #1 3.227 0.067 0.440 -0.373 28.587 3.742 0.071
O2_ #13 C2 #2 4.330 -0.049 0.018 -0.067 2.577 3.936 0.063
O2_ #13 C7 #7 3.570 -0.025 0.212 -0.237 -1.185 3.936 0.063
O2_ #13 C8 #8 3.444 0.028 0.327 -0.299 4.369 3.936 0.063
O2_ #13 C9 #9 3.273 0.149 0.552 -0.403 -36.560 3.909 0.064
O2_ #13 N9 #10 3.481 -0.051 0.177 -0.228 35.629 3.742 0.071
C3_ #14 N1 #1 3.643 -0.051 0.173 -0.223 -10.446 3.914 0.070
C3_ #14 C2 #2 4.417 -0.055 0.023 -0.078 -1.041 4.075 0.067
C3_ #14 C8 #8 4.609 -0.046 0.013 -0.059 -1.349 4.075 0.067
O3_ #15 N1 #1 4.332 -0.044 0.010 -0.054 28.499 3.742 0.071
O3_ #15 C1_ #11 2.912 0.704 1.429 -0.725 -37.108 3.771 0.068
O3_ #15 O2_ #13 2.663 1.223 2.220 -0.997 42.454 3.558 0.076
C4_ #16 N1 #1 3.499 -0.008 0.282 -0.290 -10.867 3.914 0.070
C4_ #16 C2 #2 3.968 -0.065 0.093 -0.158 -1.157 4.075 0.067
C4_ #16 O2_ #13 3.642 -0.065 0.106 -0.171 -12.845 3.771 0.068
C5_ #17 N1 #1 4.056 -0.066 0.044 -0.111 -12.526 3.914 0.070
C5_ #17 C2 #2 4.018 -0.066 0.080 -0.146 -1.143 4.075 0.067
C5_ #17 C1_ #11 3.325 0.128 0.536 -0.407 13.412 3.938 0.068
C5_ #17 C2_ #12 3.160 0.383 0.949 -0.566 6.084 3.938 0.068
C5_ #17 O3_ #15 3.772 -0.068 0.068 -0.135 -12.406 3.771 0.068
O5_ #18 C2 #2 4.289 -0.051 0.021 -0.071 2.602 3.936 0.063
O5_ #18 C1_ #11 4.063 -0.057 0.026 -0.083 -35.634 3.771 0.068
O5_ #18 C2_ #12 4.330 -0.044 0.011 -0.055 -14.435 3.771 0.068
O5_ #18 C3_ #14 3.784 -0.068 0.065 -0.133 -12.370 3.771 0.068
O1_ #19 C2 #2 2.918 1.135 2.005 -0.870 2.350 3.936 0.063
O1_ #19 C3 #3 4.222 -0.054 0.025 -0.079 7.879 3.936 0.063
O1_ #19 C8 #8 3.665 -0.046 0.154 -0.200 2.538 3.936 0.063
O1_ #19 O2_ #13 3.643 -0.074 0.056 -0.131 25.678 3.558 0.076
O1_ #19 O3_ #15 3.068 0.072 0.472 -0.400 30.414 3.558 0.076
O1_ #19 O5_ #18 2.818 0.536 1.227 -0.692 33.063 3.558 0.076
H2 #20 N4 #4 3.254 -0.004 0.112 -0.116 6.790 3.633 0.028
H2 #20 C8 #8 3.252 0.029 0.163 -0.134 -0.765 3.793 0.025
H2 #20 C1_ #11 2.876 0.170 0.411 -0.241 8.288 3.599 0.028
H2 #20 C2_ #12 3.608 -0.028 0.027 -0.055 3.813 3.599 0.028
H2 #20 C4_ #16 3.579 -0.028 0.030 -0.058 3.843 3.599 0.028
H2 #20 C5_ #17 3.318 -0.018 0.078 -0.095 4.141 3.599 0.028
H2 #20 O5_ #18 3.370 -0.035 0.030 -0.065 -9.902 3.325 0.035
H2 #20 O1_ #19 2.694 0.166 0.443 -0.277 -10.164 3.325 0.035
H3 #21 N1 #1 3.304 -0.020 0.077 -0.097 -6.161 3.563 0.030
H3 #21 N5 #5 2.951 0.090 0.292 -0.202 -8.797 3.563 0.030
H3 #21 C8 #8 3.275 0.022 0.150 -0.128 -0.759 3.793 0.025
H3 #21 H2 #20 2.742 -0.014 0.059 -0.073 2.007 2.970 0.022
H6 #22 N4 #4 3.129 0.028 0.178 -0.150 7.059 3.633 0.028
H6 #22 C8 #8 3.243 0.032 0.168 -0.136 -0.767 3.793 0.025
H6 #22 C9 #9 2.975 0.182 0.412 -0.230 6.645 3.763 0.025
H6 #22 N9 #10 3.867 -0.024 0.010 -0.035 -7.084 3.563 0.030
H1_ #23 C2 #2 3.391 -0.003 0.099 -0.102 0.000 3.793 0.025
H1_ #23 C7 #7 3.161 0.065 0.225 -0.161 0.000 3.793 0.025
H1_ #23 C8 #8 2.706 0.704 1.140 -0.436 0.000 3.793 0.025
H1_ #23 C9 #9 2.999 0.159 0.377 -0.219 0.000 3.763 0.025
H1_ #23 N9 #10 3.336 -0.023 0.068 -0.091 0.000 3.563 0.030
H1_ #23 O2_ #13 2.641 0.236 0.550 -0.314 0.000 3.325 0.035
H1_ #23 C3_ #14 2.804 0.256 0.539 -0.283 0.000 3.599 0.028
H1_ #23 O3_ #15 2.791 0.077 0.298 -0.220 0.000 3.325 0.035
H1_ #23 C4_ #16 2.936 0.117 0.327 -0.211 0.000 3.599 0.028
H2_ #24 N1 #1 2.599 0.657 1.114 -0.457 0.000 3.563 0.030
H2_ #24 C2 #2 3.095 0.101 0.286 -0.184 0.000 3.793 0.025
H2_ #24 C3 #3 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H2_ #24 C8 #8 3.362 0.002 0.110 -0.108 0.000 3.793 0.025
H2_ #24 O3_ #15 3.329 -0.035 0.035 -0.070 0.000 3.325 0.035
H2_ #24 C4_ #16 2.774 0.299 0.602 -0.303 0.000 3.599 0.028
H2_ #24 C5_ #17 3.012 0.067 0.246 -0.179 0.000 3.599 0.028
H2_ #24 O1_ #19 2.860 0.037 0.225 -0.188 0.000 3.325 0.035
H2_ #24 H1_ #23 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H21 #25 C9 #9 3.357 -0.032 0.035 -0.066 20.977 3.384 0.032
H21 #25 C1_ #11 2.759 0.067 0.269 -0.202 23.019 3.276 0.033
H21 #25 C3_ #14 2.423 0.615 1.080 -0.465 11.278 3.276 0.033
H21 #25 O3_ #15 2.094 0.031 0.141 -0.110 -42.122 2.469 0.019
H21 #25 H1_ #23 2.568 -0.013 0.060 -0.073 0.000 2.792 0.021
H21 #25 H2_ #24 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021
H3_ #26 C1_ #11 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H3_ #26 O2_ #13 2.875 0.030 0.212 -0.182 0.000 3.325 0.035
H3_ #26 C5_ #17 2.710 0.414 0.767 -0.352 0.000 3.599 0.028
H3_ #26 O1_ #19 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035
H3_ #26 H2_ #24 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H3_ #26 H21 #25 2.937 -0.019 0.011 -0.030 0.000 2.792 0.021
H31 #27 C2_ #12 3.235 -0.033 0.039 -0.072 8.492 3.276 0.033
H31 #27 C4_ #16 2.659 0.151 0.408 -0.256 10.297 3.276 0.033
H31 #27 H3_ #26 2.286 0.081 0.236 -0.155 0.000 2.792 0.021
H4_ #28 C1_ #11 3.122 0.020 0.162 -0.142 0.000 3.599 0.028
H4_ #28 C2_ #12 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
H4_ #28 O3_ #15 2.559 0.386 0.772 -0.386 0.000 3.325 0.035
H4_ #28 O5_ #18 2.627 0.257 0.583 -0.325 0.000 3.325 0.035
H4_ #28 H3_ #26 2.783 -0.017 0.049 -0.066 0.000 2.970 0.022
H4_ #28 H31 #27 2.417 0.017 0.125 -0.108 0.000 2.792 0.021
H51_ #29 N1 #1 3.613 -0.029 0.025 -0.054 0.000 3.563 0.030
H51_ #29 C2 #2 3.368 0.001 0.108 -0.107 0.000 3.793 0.025
H51_ #29 C1_ #11 3.215 -0.003 0.114 -0.117 0.000 3.599 0.028
H51_ #29 C2_ #12 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H51_ #29 C3_ #14 2.837 0.213 0.475 -0.263 0.000 3.599 0.028
H51_ #29 O1_ #19 2.647 0.227 0.537 -0.310 0.000 3.325 0.035
H51_ #29 H2 #20 2.692 -0.008 0.074 -0.082 0.000 2.970 0.022
H51_ #29 H2_ #24 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H51_ #29 H3_ #26 2.961 -0.022 0.022 -0.044 0.000 2.970 0.022
H51_ #29 H4_ #28 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H52_ #30 C2_ #12 3.716 -0.027 0.019 -0.046 0.000 3.599 0.028
H52_ #30 C3_ #14 2.819 0.236 0.509 -0.274 0.000 3.599 0.028
H52_ #30 O1_ #19 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H52_ #30 H3_ #26 2.568 0.018 0.129 -0.111 0.000 2.970 0.022
H52_ #30 H4_ #28 2.558 0.021 0.136 -0.114 0.000 2.970 0.022
H5_ #31 C4_ #16 2.432 0.588 1.043 -0.455 11.239 3.276 0.033
H5_ #31 O1_ #19 2.309 -0.015 0.044 -0.058 -31.535 2.469 0.019
H5_ #31 H2 #20 2.830 -0.021 0.018 -0.039 6.919 2.792 0.021
H5_ #31 H4_ #28 2.657 -0.019 0.039 -0.058 0.000 2.792 0.021
H5_ #31 H51_ #29 2.375 0.032 0.153 -0.121 0.000 2.792 0.021
H5_ #31 H52_ #30 2.831 -0.021 0.018 -0.039 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL 981051406
New Structure Name/Conformational Index: BUYXEY10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 C=ON N1 #3 NC=O C2 #4 CR
C3 #5 C=ON O2 #6 O=CN C4 #7 CR C5 #8 CR
S1 #9 S C6 #10 CR N2 #11 NC=O C7 #12 CR
C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 COO
O3 #17 OC=O O4 #18 O=CO H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HOCO H5 #23 HC H6 #24 HC
H7 #25 HNCO H8 #26 HC H9 #27 HC H10 #28 HNCO
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 1
C3 #5 3 O2 #6 7 C4 #7 1 C5 #8 1
S1 #9 15 C6 #10 1 N2 #11 10 C7 #12 1
C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 3
O3 #17 6 O4 #18 7 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 24 H5 #23 5 H6 #24 5
H7 #25 28 H8 #26 5 H9 #27 5 H10 #28 28
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 O2 #6 0.000 C4 #7 0.000 C5 #8 0.000
S1 #9 0.000 C6 #10 0.000 N2 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.570 N1 #3 -0.730 C2 #4 0.361
C3 #5 0.569 O2 #6 -0.570 C4 #7 0.000 C5 #8 0.230
S1 #9 -0.460 C6 #10 0.230 N2 #11 -0.730 C7 #12 0.361
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.659
O3 #17 -0.650 O4 #18 -0.570 H1 #19 0.000 H2 #20 0.000
H3 #21 0.060 H4 #22 0.500 H5 #23 0.000 H6 #24 0.000
H7 #25 0.370 H8 #26 0.000 H9 #27 0.000 H10 #28 0.370
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.24765
Bond Stretching 2.92901
Angle Bending 5.12320
Out-of-Plane Bending -0.95509
Stretch-Bend 0.52013
Bond Torsion
Rotatable Bonds 5.56819
Ring Bonds 0.00000
Total Torsion 5.56819
Nonbonded
vdW Repulsion 53.02102
vdW Attraction -34.68489
Net vdW 18.33614
Electrostatic -33.76923
RMS gradient = 2.55E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.222 1.222 0.000 0.000 12.950
C1 #2 N1 #3 3 10 0 1.366 1.369 -0.003 0.004 5.829
C1 #2 H3 #21 3 5 0 1.103 1.101 0.002 0.001 4.650
N1 #3 C2 #4 10 1 0 1.457 1.436 0.021 0.144 4.664
N1 #3 H7 #25 10 28 0 1.017 1.015 0.002 0.002 6.663
C2 #4 C3 #5 1 3 0 1.542 1.492 0.050 0.680 4.190
C2 #4 C4 #7 1 1 0 1.535 1.508 0.027 0.213 4.258
C2 #4 H8 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #5 O2 #6 3 7 0 1.230 1.222 0.008 0.063 12.950
C3 #5 N2 #11 3 10 0 1.379 1.369 0.010 0.043 5.829
C4 #7 C5 #8 1 1 0 1.527 1.508 0.019 0.109 4.258
C4 #7 H1 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #7 H11 #29 1 5 0 1.098 1.093 0.005 0.010 4.766
C5 #8 S1 #9 1 15 0 1.827 1.805 0.022 0.093 2.893
C5 #8 H12 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #8 H15 #33 1 5 0 1.095 1.093 0.002 0.001 4.766
S1 #9 C6 #10 15 1 0 1.810 1.805 0.005 0.005 2.893
C6 #10 H13 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C6 #10 H17 #35 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766
N2 #11 C7 #12 10 1 0 1.469 1.436 0.033 0.341 4.664
N2 #11 H10 #28 10 28 0 1.014 1.015 -0.001 0.000 6.663
C7 #12 C8 #13 1 1 0 1.543 1.508 0.035 0.353 4.258
C7 #12 C11 #16 1 3 0 1.531 1.492 0.039 0.433 4.190
C7 #12 H9 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #13 C9 #14 1 1 0 1.534 1.508 0.026 0.196 4.258
C8 #13 C10 #15 1 1 0 1.532 1.508 0.024 0.174 4.258
C8 #13 H2 #20 1 5 0 1.098 1.093 0.005 0.009 4.766
C9 #14 H5 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #14 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #15 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #15 H19 #37 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #16 O3 #17 3 6 0 1.347 1.355 -0.008 0.031 5.801
C11 #16 O4 #18 3 7 0 1.224 1.222 0.002 0.002 12.950
O3 #17 H4 #22 6 24 0 0.980 0.981 -0.001 0.000 7.403
TOTAL BOND STRAIN ENERGY = 2.9290
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 125.039 127.152 -2.113 0.090 0.907
O1 C1 #2 H3 7 3 5 0 122.788 123.439 -0.651 0.006 0.670
N1 C1 #2 H3 10 3 5 0 112.171 111.761 0.410 0.003 0.874
C1 N1 #3 C2 3 10 1 0 122.460 119.600 2.860 0.144 0.821
C1 N1 #3 H7 3 10 28 0 119.345 120.277 -0.932 0.011 0.575
C2 N1 #3 H7 1 10 28 0 116.934 120.066 -3.132 0.121 0.552
N1 C2 #4 C3 10 1 3 0 107.166 102.655 4.511 0.274 0.634
N1 C2 #4 C4 10 1 1 0 112.163 109.960 2.203 0.110 1.050
N1 C2 #4 H8 10 1 5 0 109.178 107.646 1.532 0.038 0.740
C3 C2 #4 C4 3 1 1 0 109.619 107.517 2.102 0.074 0.777
C3 C2 #4 H8 3 1 5 0 108.097 108.385 -0.288 0.001 0.650
C4 C2 #4 H8 1 1 5 0 110.481 110.549 -0.068 0.000 0.636
C2 C3 #5 O2 1 3 7 0 122.203 124.410 -2.207 0.102 0.938
C2 C3 #5 N2 1 3 10 0 114.727 112.735 1.992 0.084 0.984
O2 C3 #5 N2 7 3 10 0 123.054 127.152 -4.098 0.343 0.907
C2 C4 #7 C5 1 1 1 0 112.404 109.608 2.796 0.143 0.851
C2 C4 #7 H1 1 1 5 0 108.904 110.549 -1.645 0.038 0.636
C2 C4 #7 H11 1 1 5 0 109.381 110.549 -1.168 0.019 0.636
C5 C4 #7 H1 1 1 5 0 109.726 110.549 -0.823 0.009 0.636
C5 C4 #7 H11 1 1 5 0 109.808 110.549 -0.741 0.008 0.636
H1 C4 #7 H11 5 1 5 0 106.436 108.836 -2.400 0.066 0.516
C4 C5 #8 S1 1 1 15 0 111.589 107.397 4.192 0.278 0.743
C4 C5 #8 H12 1 1 5 0 110.224 110.549 -0.325 0.001 0.636
C4 C5 #8 H15 1 1 5 0 111.455 110.549 0.906 0.011 0.636
S1 C5 #8 H12 15 1 5 0 106.506 109.609 -3.103 0.124 0.576
S1 C5 #8 H15 15 1 5 0 109.285 109.609 -0.324 0.001 0.576
H12 C5 #8 H15 5 1 5 0 107.583 108.836 -1.253 0.018 0.516
C5 S1 #9 C6 1 15 1 0 99.717 97.335 2.382 0.202 1.654
S1 C6 #10 H13 15 1 5 0 110.895 109.609 1.286 0.021 0.576
S1 C6 #10 H17 15 1 5 0 108.967 109.609 -0.642 0.005 0.576
S1 C6 #10 H18 15 1 5 0 110.518 109.609 0.909 0.010 0.576
H13 C6 #10 H17 5 1 5 0 108.185 108.836 -0.651 0.005 0.516
H13 C6 #10 H18 5 1 5 0 109.827 108.836 0.991 0.011 0.516
H17 C6 #10 H18 5 1 5 0 108.377 108.836 -0.459 0.002 0.516
C3 N2 #11 C7 3 10 1 0 120.819 119.600 1.219 0.027 0.821
C3 N2 #11 H10 3 10 28 0 117.280 120.277 -2.997 0.116 0.575
C7 N2 #11 H10 1 10 28 0 115.619 120.066 -4.447 0.247 0.552
N2 C7 #12 C8 10 1 1 0 110.897 109.960 0.937 0.020 1.050
N2 C7 #12 C11 10 1 3 0 105.394 102.655 2.739 0.102 0.634
N2 C7 #12 H9 10 1 5 0 109.032 107.646 1.386 0.031 0.740
C8 C7 #12 C11 1 1 3 0 111.266 107.517 3.749 0.233 0.777
C8 C7 #12 H9 1 1 5 0 111.152 110.549 0.603 0.005 0.636
C11 C7 #12 H9 3 1 5 0 108.910 108.385 0.525 0.004 0.650
C7 C8 #13 C9 1 1 1 0 111.085 109.608 1.477 0.040 0.851
C7 C8 #13 C10 1 1 1 0 111.926 109.608 2.318 0.099 0.851
C7 C8 #13 H2 1 1 5 0 109.237 110.549 -1.312 0.024 0.636
C9 C8 #13 C10 1 1 1 0 108.880 109.608 -0.728 0.010 0.851
C9 C8 #13 H2 1 1 5 0 107.807 110.549 -2.742 0.107 0.636
C10 C8 #13 H2 1 1 5 0 107.767 110.549 -2.782 0.110 0.636
C8 C9 #14 H5 1 1 5 0 110.795 110.549 0.246 0.001 0.636
C8 C9 #14 H6 1 1 5 0 111.419 110.549 0.870 0.010 0.636
C8 C9 #14 H16 1 1 5 0 111.163 110.549 0.614 0.005 0.636
H5 C9 #14 H6 5 1 5 0 107.207 108.836 -1.629 0.030 0.516
H5 C9 #14 H16 5 1 5 0 107.970 108.836 -0.866 0.009 0.516
H6 C9 #14 H16 5 1 5 0 108.120 108.836 -0.716 0.006 0.516
C8 C10 #15 H14 1 1 5 0 111.380 110.549 0.831 0.010 0.636
C8 C10 #15 H19 1 1 5 0 110.806 110.549 0.257 0.001 0.636
C8 C10 #15 H20 1 1 5 0 111.239 110.549 0.690 0.007 0.636
H14 C10 #15 H19 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
H14 C10 #15 H20 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H19 C10 #15 H20 5 1 5 0 107.952 108.836 -0.884 0.009 0.516
C7 C11 #16 O3 1 3 6 0 113.599 109.716 3.883 0.335 1.043
C7 C11 #16 O4 1 3 7 0 125.715 124.410 1.305 0.035 0.938
O3 C11 #16 O4 6 3 7 0 120.679 124.425 -3.746 0.365 1.155
C11 O3 #17 H4 3 6 24 0 104.686 111.948 -7.262 0.708 0.583
TOTAL ANGLE STRAIN ENERGY = 5.1232
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 125.039 -2.113 0.000 -0.001 0.771
N1 C1 #2 O1 10 3 7 0 125.039 -2.113 -0.003 0.005 0.353
O1 C1 #2 H3 7 3 5 0 122.788 -0.651 0.000 0.000 0.805
H3 C1 #2 O1 5 3 7 0 122.788 -0.651 0.002 0.000 0.032
N1 C1 #2 H3 10 3 5 0 112.171 0.410 -0.003 -0.002 0.619
H3 C1 #2 N1 5 3 10 0 112.171 0.410 0.002 0.000 0.169
C1 N1 #3 C2 3 10 1 0 122.460 2.860 -0.003 -0.007 0.340
C2 N1 #3 C1 1 10 3 0 122.460 2.860 0.021 -0.003 -0.021
C1 N1 #3 H7 3 10 28 0 119.345 -0.932 -0.003 0.001 0.137
H7 N1 #3 C1 28 10 3 0 119.345 -0.932 0.002 0.000 0.066
C2 N1 #3 H7 1 10 28 0 116.934 -3.132 0.021 -0.026 0.155
H7 N1 #3 C2 28 10 1 0 116.934 -3.132 0.002 0.001 -0.051
N1 C2 #4 C3 10 1 3 0 107.166 4.511 0.021 0.047 0.195
C3 C2 #4 N1 3 1 10 0 107.166 4.511 0.050 0.021 0.038
N1 C2 #4 C4 10 1 1 0 112.163 2.203 0.021 0.040 0.338
C4 C2 #4 N1 1 1 10 0 112.163 2.203 0.027 0.028 0.187
N1 C2 #4 H8 10 1 5 0 109.178 1.532 0.021 0.021 0.261
H8 C2 #4 N1 5 1 10 0 109.178 1.532 0.004 0.001 0.043
C3 C2 #4 C4 3 1 1 0 109.619 2.102 0.050 0.024 0.092
C4 C2 #4 C3 1 1 3 0 109.619 2.102 0.027 0.030 0.211
C3 C2 #4 H8 3 1 5 0 108.097 -0.288 0.050 -0.006 0.157
H8 C2 #4 C3 5 1 3 0 108.097 -0.288 0.004 0.000 0.115
C4 C2 #4 H8 1 1 5 0 110.481 -0.068 0.027 -0.001 0.227
H8 C2 #4 C4 5 1 1 0 110.481 -0.068 0.004 0.000 0.070
C2 C3 #5 O2 1 3 7 0 122.203 -2.207 0.050 -0.043 0.154
O2 C3 #5 C2 7 3 1 0 122.203 -2.207 0.008 -0.039 0.856
C2 C3 #5 N2 1 3 10 0 114.727 1.992 0.050 0.056 0.223
N2 C3 #5 C2 10 3 1 0 114.727 1.992 0.010 0.037 0.732
O2 C3 #5 N2 7 3 10 0 123.054 -4.098 0.008 -0.066 0.771
N2 C3 #5 O2 10 3 7 0 123.054 -4.098 0.010 -0.037 0.353
C2 C4 #7 C5 1 1 1 0 112.404 2.796 0.027 0.039 0.206
C5 C4 #7 C2 1 1 1 0 112.404 2.796 0.019 0.028 0.206
C2 C4 #7 H1 1 1 5 0 108.904 -1.645 0.027 -0.025 0.227
H1 C4 #7 C2 5 1 1 0 108.904 -1.645 0.003 -0.001 0.070
C2 C4 #7 H11 1 1 5 0 109.381 -1.168 0.027 -0.018 0.227
H11 C4 #7 C2 5 1 1 0 109.381 -1.168 0.005 -0.001 0.070
C5 C4 #7 H1 1 1 5 0 109.726 -0.823 0.019 -0.009 0.227
H1 C4 #7 C5 5 1 1 0 109.726 -0.823 0.003 0.000 0.070
C5 C4 #7 H11 1 1 5 0 109.808 -0.741 0.019 -0.008 0.227
H11 C4 #7 C5 5 1 1 0 109.808 -0.741 0.005 -0.001 0.070
H1 C4 #7 H11 5 1 5 0 106.436 -2.400 0.003 -0.002 0.115
H11 C4 #7 H1 5 1 5 0 106.436 -2.400 0.005 -0.004 0.115
C4 C5 #8 S1 1 1 15 0 111.589 4.192 0.019 0.028 0.139
S1 C5 #8 C4 15 1 1 0 111.589 4.192 0.022 0.049 0.217
C4 C5 #8 H12 1 1 5 0 110.224 -0.325 0.019 -0.004 0.227
H12 C5 #8 C4 5 1 1 0 110.224 -0.325 0.001 0.000 0.070
C4 C5 #8 H15 1 1 5 0 111.455 0.906 0.019 0.010 0.227
H15 C5 #8 C4 5 1 1 0 111.455 0.906 0.002 0.000 0.070
S1 C5 #8 H12 15 1 5 0 106.506 -3.103 0.022 -0.043 0.255
H12 C5 #8 S1 5 1 15 0 106.506 -3.103 0.001 0.000 0.018
S1 C5 #8 H15 15 1 5 0 109.285 -0.324 0.022 -0.004 0.255
H15 C5 #8 S1 5 1 15 0 109.285 -0.324 0.002 0.000 0.018
H12 C5 #8 H15 5 1 5 0 107.583 -1.253 0.001 0.000 0.115
H15 C5 #8 H12 5 1 5 0 107.583 -1.253 0.002 -0.001 0.115
C5 S1 #9 C6 1 15 1 0 99.717 2.382 0.022 0.016 0.125
C6 S1 #9 C5 1 15 1 0 99.717 2.382 0.005 0.004 0.125
S1 C6 #10 H13 15 1 5 0 110.895 1.286 0.005 0.004 0.255
H13 C6 #10 S1 5 1 15 0 110.895 1.286 -0.001 0.000 0.018
S1 C6 #10 H17 15 1 5 0 108.967 -0.642 0.005 -0.002 0.255
H17 C6 #10 S1 5 1 15 0 108.967 -0.642 0.000 0.000 0.018
S1 C6 #10 H18 15 1 5 0 110.518 0.909 0.005 0.003 0.255
H18 C6 #10 S1 5 1 15 0 110.518 0.909 0.000 0.000 0.018
H13 C6 #10 H17 5 1 5 0 108.185 -0.651 -0.001 0.000 0.115
H17 C6 #10 H13 5 1 5 0 108.185 -0.651 0.000 0.000 0.115
H13 C6 #10 H18 5 1 5 0 109.827 0.991 -0.001 0.000 0.115
H18 C6 #10 H13 5 1 5 0 109.827 0.991 0.000 0.000 0.115
H17 C6 #10 H18 5 1 5 0 108.377 -0.459 0.000 0.000 0.115
H18 C6 #10 H17 5 1 5 0 108.377 -0.459 0.000 0.000 0.115
C3 N2 #11 C7 3 10 1 0 120.819 1.219 0.010 0.011 0.340
C7 N2 #11 C3 1 10 3 0 120.819 1.219 0.033 -0.002 -0.021
C3 N2 #11 H10 3 10 28 0 117.280 -2.997 0.010 -0.011 0.137
H10 N2 #11 C3 28 10 3 0 117.280 -2.997 -0.001 0.001 0.066
C7 N2 #11 H10 1 10 28 0 115.619 -4.447 0.033 -0.057 0.155
H10 N2 #11 C7 28 10 1 0 115.619 -4.447 -0.001 -0.001 -0.051
N2 C7 #12 C8 10 1 1 0 110.897 0.937 0.033 0.026 0.338
C8 C7 #12 N2 1 1 10 0 110.897 0.937 0.035 0.015 0.187
N2 C7 #12 C11 10 1 3 0 105.394 2.739 0.033 0.044 0.195
C11 C7 #12 N2 3 1 10 0 105.394 2.739 0.039 0.010 0.038
N2 C7 #12 H9 10 1 5 0 109.032 1.386 0.033 0.030 0.261
H9 C7 #12 N2 5 1 10 0 109.032 1.386 0.003 0.000 0.043
C8 C7 #12 C11 1 1 3 0 111.266 3.749 0.035 0.070 0.211
C11 C7 #12 C8 3 1 1 0 111.266 3.749 0.039 0.034 0.092
C8 C7 #12 H9 1 1 5 0 111.152 0.603 0.035 0.012 0.227
H9 C7 #12 C8 5 1 1 0 111.152 0.603 0.003 0.000 0.070
C11 C7 #12 H9 3 1 5 0 108.910 0.525 0.039 0.008 0.157
H9 C7 #12 C11 5 1 3 0 108.910 0.525 0.003 0.000 0.115
C7 C8 #13 C9 1 1 1 0 111.085 1.477 0.035 0.027 0.206
C9 C8 #13 C7 1 1 1 0 111.085 1.477 0.026 0.020 0.206
C7 C8 #13 C10 1 1 1 0 111.926 2.318 0.035 0.042 0.206
C10 C8 #13 C7 1 1 1 0 111.926 2.318 0.024 0.029 0.206
C7 C8 #13 H2 1 1 5 0 109.237 -1.312 0.035 -0.026 0.227
H2 C8 #13 C7 5 1 1 0 109.237 -1.312 0.005 -0.001 0.070
C9 C8 #13 C10 1 1 1 0 108.880 -0.728 0.026 -0.010 0.206
C10 C8 #13 C9 1 1 1 0 108.880 -0.728 0.024 -0.009 0.206
C9 C8 #13 H2 1 1 5 0 107.807 -2.742 0.026 -0.041 0.227
H2 C8 #13 C9 5 1 1 0 107.807 -2.742 0.005 -0.003 0.070
C10 C8 #13 H2 1 1 5 0 107.767 -2.782 0.024 -0.039 0.227
H2 C8 #13 C10 5 1 1 0 107.767 -2.782 0.005 -0.003 0.070
C8 C9 #14 H5 1 1 5 0 110.795 0.246 0.026 0.004 0.227
H5 C9 #14 C8 5 1 1 0 110.795 0.246 0.002 0.000 0.070
C8 C9 #14 H6 1 1 5 0 111.419 0.870 0.026 0.013 0.227
H6 C9 #14 C8 5 1 1 0 111.419 0.870 0.002 0.000 0.070
C8 C9 #14 H16 1 1 5 0 111.163 0.614 0.026 0.009 0.227
H16 C9 #14 C8 5 1 1 0 111.163 0.614 0.002 0.000 0.070
H5 C9 #14 H6 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115
H6 C9 #14 H5 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115
H5 C9 #14 H16 5 1 5 0 107.970 -0.866 0.002 -0.001 0.115
H16 C9 #14 H5 5 1 5 0 107.970 -0.866 0.002 -0.001 0.115
H6 C9 #14 H16 5 1 5 0 108.120 -0.716 0.002 0.000 0.115
H16 C9 #14 H6 5 1 5 0 108.120 -0.716 0.002 -0.001 0.115
C8 C10 #15 H14 1 1 5 0 111.380 0.831 0.024 0.012 0.227
H14 C10 #15 C8 5 1 1 0 111.380 0.831 0.001 0.000 0.070
C8 C10 #15 H19 1 1 5 0 110.806 0.257 0.024 0.004 0.227
H19 C10 #15 C8 5 1 1 0 110.806 0.257 0.003 0.000 0.070
C8 C10 #15 H20 1 1 5 0 111.239 0.690 0.024 0.010 0.227
H20 C10 #15 C8 5 1 1 0 111.239 0.690 0.002 0.000 0.070
H14 C10 #15 H19 5 1 5 0 107.019 -1.817 0.001 -0.001 0.115
H19 C10 #15 H14 5 1 5 0 107.019 -1.817 0.003 -0.001 0.115
H14 C10 #15 H20 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H20 C10 #15 H14 5 1 5 0 108.273 -0.563 0.002 0.000 0.115
H19 C10 #15 H20 5 1 5 0 107.952 -0.884 0.003 -0.001 0.115
H20 C10 #15 H19 5 1 5 0 107.952 -0.884 0.002 -0.001 0.115
C7 C11 #16 O3 1 3 6 0 113.599 3.883 0.039 0.130 0.338
O3 C11 #16 C7 6 3 1 0 113.599 3.883 -0.008 -0.061 0.732
C7 C11 #16 O4 1 3 7 0 125.715 1.305 0.039 0.020 0.154
O4 C11 #16 C7 7 3 1 0 125.715 1.305 0.002 0.005 0.856
O3 C11 #16 O4 6 3 7 0 120.679 -3.746 -0.008 0.040 0.494
O4 C11 #16 O3 7 3 6 0 120.679 -3.746 0.002 -0.009 0.578
C11 O3 #17 H4 3 6 24 0 104.686 -7.262 -0.008 0.033 0.215
H4 O3 #17 C11 24 6 3 0 104.686 -7.262 -0.001 0.001 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5201
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 H3 #21 7 3 10 5 -0.484 0.001 0.102
O1 C1 H3 N1 #3 7 3 5 10 0.471 0.000 0.102
N1 C1 H3 O1 #1 10 3 5 7 -0.428 0.000 0.102
C1 N1 C2 H7 #25 3 10 1 28 11.509 -0.058 -0.020
C1 N1 H7 C2 #4 3 10 28 1 -11.135 -0.054 -0.020
C2 N1 H7 C1 #2 1 10 28 3 10.884 -0.052 -0.020
C2 C3 O2 N2 #11 1 3 7 10 1.262 0.005 0.129
C2 C3 N2 O2 #6 1 3 10 7 -1.176 0.004 0.129
O2 C3 N2 C2 #4 7 3 10 1 1.274 0.005 0.129
C3 N2 C7 H10 #28 3 10 1 28 25.573 -0.287 -0.020
C3 N2 H10 C7 #12 3 10 28 1 -24.651 -0.266 -0.020
C7 N2 H10 C3 #5 1 10 28 3 24.275 -0.258 -0.020
C7 C11 O3 O4 #18 1 3 6 7 -0.779 0.002 0.141
C7 C11 O4 O3 #17 1 3 7 6 0.879 0.002 0.141
O3 C11 O4 C7 #12 6 3 7 1 -0.830 0.002 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9551
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 7 3 10 1 0 -5.344 -0.408 -0.319 6.294 -0.147
O1 C1 #2 N1 #3 H7 7 3 10 28 0 -172.112 0.081 1.435 4.975 -0.454
C1 N1 #3 C2 #4 C3 3 10 1 3 0 -139.739 0.440 3.100 -2.529 1.494
C1 N1 #3 C2 #4 C4 3 10 1 1 0 99.910 0.957 -1.027 0.694 0.948
C1 N1 #3 C2 #4 H8 3 10 1 5 0 -22.889 -1.796 -2.099 1.363 0.021
N1 C2 #4 C3 #5 O2 10 1 3 7 0 -20.908 2.244 0.338 2.772 2.145
N1 C2 #4 C3 #5 N2 10 1 3 10 0 160.482 0.445 0.548 0.000 1.795
N1 C2 #4 C4 #7 C5 10 1 1 1 0 -68.169 0.014 0.000 0.000 0.300
N1 C2 #4 C4 #7 H1 10 1 1 5 0 170.023 0.028 0.000 0.000 0.427
N1 C2 #4 C4 #7 H11 10 1 1 5 0 54.078 0.010 0.000 0.000 0.427
C2 N1 #3 C1 #2 H3 1 10 3 5 0 175.179 0.072 -0.183 6.314 1.753
C2 C3 #5 N2 #11 C7 1 3 10 1 0 168.767 0.283 0.647 6.159 0.507
C2 C3 #5 N2 #11 H10 1 3 10 28 0 17.823 1.327 -0.294 5.805 1.342
C2 C4 #7 C5 #8 S1 1 1 1 15 0 -178.187 0.001 -0.714 0.698 0.000
C2 C4 #7 C5 #8 H12 1 1 1 5 0 63.687 -0.043 0.639 -0.630 0.264
C2 C4 #7 C5 #8 H15 1 1 1 5 0 -55.698 0.073 0.639 -0.630 0.264
C3 C2 #4 N1 #3 H7 3 1 10 28 0 27.329 0.363 0.079 0.280 0.402
C3 C2 #4 C4 #7 C5 3 1 1 1 0 172.914 0.003 0.066 -0.156 0.143
C3 C2 #4 C4 #7 H1 3 1 1 5 0 51.106 -0.173 -0.256 0.058 0.000
C3 C2 #4 C4 #7 H11 3 1 1 5 0 -64.839 -0.135 -0.256 0.058 0.000
C3 N2 #11 C7 #12 C8 3 10 1 1 0 149.611 0.591 -1.027 0.694 0.948
C3 N2 #11 C7 #12 C11 3 10 1 3 0 -89.871 -0.234 3.100 -2.529 1.494
C3 N2 #11 C7 #12 H9 3 10 1 5 0 26.909 -1.694 -2.099 1.363 0.021
O2 C3 #5 C2 #4 C4 7 3 1 1 0 101.049 0.719 0.825 0.139 0.325
O2 C3 #5 C2 #4 H8 7 3 1 5 0 -138.467 -0.294 0.659 -1.407 0.308
O2 C3 #5 N2 #11 C7 7 3 10 1 0 -9.831 -0.271 -0.319 6.294 -0.147
O2 C3 #5 N2 #11 H10 7 3 10 28 0 -160.774 0.474 1.435 4.975 -0.454
C4 C2 #4 N1 #3 H7 1 1 10 28 0 -93.022 0.071 0.552 -0.380 0.326
C4 C2 #4 C3 #5 N2 1 1 3 10 0 -77.561 0.770 -0.927 1.112 1.388
C4 C5 #8 S1 #9 C6 1 1 15 1 0 76.215 -0.420 -1.047 0.170 0.398
C5 C4 #7 C2 #4 H8 1 1 1 5 0 53.890 0.103 0.639 -0.630 0.264
C5 S1 #9 C6 #10 H13 1 15 1 5 0 -66.650 0.617 1.143 -0.231 0.447
C5 S1 #9 C6 #10 H17 1 15 1 5 0 174.375 0.010 1.143 -0.231 0.447
C5 S1 #9 C6 #10 H18 1 15 1 5 0 55.391 0.746 1.143 -0.231 0.447
S1 C5 #8 C4 #7 H1 15 1 1 5 0 -56.848 0.434 1.142 -0.644 0.367
S1 C5 #8 C4 #7 H11 15 1 1 5 0 59.808 0.377 1.142 -0.644 0.367
C6 S1 #9 C5 #8 H12 1 15 1 5 0 -163.453 0.084 1.143 -0.231 0.447
C6 S1 #9 C5 #8 H15 1 15 1 5 0 -47.510 0.878 1.143 -0.231 0.447
N2 C3 #5 C2 #4 H8 10 3 1 5 0 42.922 -0.019 -0.412 0.693 0.087
N2 C7 #12 C8 #13 C9 10 1 1 1 0 -58.598 0.000 0.000 0.000 0.300
N2 C7 #12 C8 #13 C10 10 1 1 1 0 179.461 0.000 0.000 0.000 0.300
N2 C7 #12 C8 #13 H2 10 1 1 5 0 60.197 0.000 0.000 0.000 0.427
N2 C7 #12 C11 #16 O3 10 1 3 6 0 146.346 0.301 0.000 0.400 0.300
N2 C7 #12 C11 #16 O4 10 1 3 7 0 -34.613 2.018 0.338 2.772 2.145
C7 C8 #13 C9 #14 H5 1 1 1 5 0 -178.736 0.000 0.639 -0.630 0.264
C7 C8 #13 C9 #14 H6 1 1 1 5 0 61.996 -0.021 0.639 -0.630 0.264
C7 C8 #13 C9 #14 H16 1 1 1 5 0 -58.676 0.026 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H14 1 1 1 5 0 -64.622 -0.054 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H19 1 1 1 5 0 176.365 0.000 0.639 -0.630 0.264
C7 C8 #13 C10 #15 H20 1 1 1 5 0 56.270 0.064 0.639 -0.630 0.264
C7 C11 #16 O3 #17 H4 1 3 6 24 0 -178.164 0.004 -1.166 5.078 -0.545
C8 C7 #12 N2 #11 H10 1 1 10 28 0 -58.991 0.139 0.552 -0.380 0.326
C8 C7 #12 C11 #16 O3 1 1 3 6 0 -93.379 -0.268 -0.117 -0.333 0.202
C8 C7 #12 C11 #16 O4 1 1 3 7 0 85.662 0.708 0.825 0.139 0.325
C9 C8 #13 C7 #12 C11 1 1 1 3 0 -175.567 0.001 0.066 -0.156 0.143
C9 C8 #13 C7 #12 H9 1 1 1 5 0 62.867 -0.032 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H14 1 1 1 5 0 172.182 0.002 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H19 1 1 1 5 0 53.169 0.116 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H20 1 1 1 5 0 -66.926 -0.080 0.639 -0.630 0.264
C10 C8 #13 C7 #12 C11 1 1 1 3 0 62.493 -0.074 0.066 -0.156 0.143
C10 C8 #13 C7 #12 H9 1 1 1 5 0 -59.073 0.020 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H5 1 1 1 5 0 -55.039 0.084 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H6 1 1 1 5 0 -174.307 0.001 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H16 1 1 1 5 0 65.022 -0.059 0.639 -0.630 0.264
C11 C7 #12 N2 #11 H10 3 1 10 28 0 61.527 0.275 0.079 0.280 0.402
C11 C7 #12 C8 #13 H2 3 1 1 5 0 -56.772 -0.158 -0.256 0.058 0.000
O3 C11 #16 C7 #12 H9 6 3 1 5 0 29.484 0.018 0.000 -0.624 0.330
O4 C11 #16 C7 #12 H9 7 3 1 5 0 -151.476 -0.139 0.659 -1.407 0.308
O4 C11 #16 O3 #17 H4 7 3 6 24 0 2.742 1.617 1.662 6.152 -0.058
H1 C4 #7 C2 #4 H8 5 1 1 5 0 -67.917 -0.981 0.284 -1.386 0.314
H1 C4 #7 C5 #8 H12 5 1 1 5 0 -174.973 -0.005 0.284 -1.386 0.314
H1 C4 #7 C5 #8 H15 5 1 1 5 0 65.641 -0.943 0.284 -1.386 0.314
H2 C8 #13 C7 #12 H9 5 1 1 5 0 -178.338 -0.001 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H5 5 1 1 5 0 61.612 -0.863 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H6 5 1 1 5 0 -57.656 -0.770 0.284 -1.386 0.314
H2 C8 #13 C9 #14 H16 5 1 1 5 0 -178.327 -0.001 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H14 5 1 1 5 0 55.505 -0.715 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H19 5 1 1 5 0 -63.508 -0.902 0.284 -1.386 0.314
H2 C8 #13 C10 #15 H20 5 1 1 5 0 176.397 -0.002 0.284 -1.386 0.314
H3 C1 #2 N1 #3 H7 5 3 10 28 0 8.411 0.179 -0.388 5.972 0.459
H7 N1 #3 C2 #4 H8 28 10 1 5 0 144.179 0.120 -0.616 0.000 0.274
H8 C2 #4 C4 #7 H11 5 1 1 5 0 176.137 -0.003 0.284 -1.386 0.314
H9 C7 #12 N2 #11 H10 5 1 10 28 0 178.307 0.000 -0.616 0.000 0.274
H11 C4 #7 C5 #8 H12 5 1 1 5 0 -58.318 -0.786 0.284 -1.386 0.314
H11 C4 #7 C5 #8 H15 5 1 1 5 0 -177.703 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.5682
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.865 18.336 53.021 -34.685 -33.769 5.568
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.861 0.813 1.577 -0.764 -17.610 3.747 0.067
C3 #5 O1 #1 4.176 -0.050 0.018 -0.068 -25.487 3.776 0.066
C3 #5 C1 #2 3.618 -0.028 0.226 -0.254 22.023 3.984 0.068
O2 #6 C1 #2 3.945 -0.061 0.037 -0.099 -27.007 3.776 0.066
O2 #6 N1 #3 2.687 1.721 2.861 -1.140 37.872 3.717 0.070
C4 #7 O1 #1 3.660 -0.065 0.090 -0.155 0.000 3.747 0.067
C4 #7 C1 #2 3.403 0.074 0.437 -0.364 0.000 3.961 0.068
C4 #7 O2 #6 3.333 -0.001 0.284 -0.285 0.000 3.747 0.067
C5 #8 O1 #1 3.333 0.000 0.285 -0.285 -12.869 3.747 0.067
C5 #8 C1 #2 3.442 0.045 0.383 -0.338 12.465 3.961 0.068
C5 #8 N1 #3 3.084 0.535 1.191 -0.656 -13.346 3.914 0.070
C5 #8 C3 #5 3.888 -0.067 0.086 -0.153 8.277 3.961 0.068
S1 #9 N1 #3 4.761 -0.085 0.022 -0.107 23.179 4.162 0.130
S1 #9 C2 #4 4.180 -0.128 0.128 -0.256 -9.781 4.180 0.128
C6 #10 C4 #7 3.354 0.099 0.484 -0.385 0.000 3.938 0.068
N2 #11 N1 #3 3.646 -0.057 0.163 -0.220 35.921 3.890 0.072
N2 #11 C4 #7 3.134 0.410 1.002 -0.592 0.000 3.914 0.070
N2 #11 C5 #8 4.460 -0.047 0.013 -0.059 -12.364 3.914 0.070
C7 #12 C2 #4 3.838 -0.066 0.094 -0.160 8.353 3.938 0.068
C7 #12 O2 #6 2.819 0.994 1.834 -0.840 -17.867 3.747 0.067
C7 #12 C4 #7 4.379 -0.051 0.017 -0.068 0.000 3.938 0.068
C8 #13 C3 #5 3.723 -0.055 0.148 -0.203 0.000 3.961 0.068
C8 #13 O2 #6 4.190 -0.048 0.015 -0.064 0.000 3.747 0.067
C9 #14 C3 #5 3.984 -0.068 0.063 -0.130 0.000 3.961 0.068
C9 #14 N2 #11 2.957 0.988 1.847 -0.859 0.000 3.914 0.070
C10 #15 N2 #11 3.843 -0.069 0.088 -0.157 0.000 3.914 0.070
C11 #16 C2 #4 4.388 -0.051 0.018 -0.069 17.804 3.961 0.068
C11 #16 C3 #5 3.200 0.375 0.937 -0.562 28.732 3.984 0.068
C11 #16 O2 #6 3.484 -0.042 0.181 -0.222 -35.299 3.776 0.066
C11 #16 C4 #7 4.412 -0.050 0.017 -0.067 0.000 3.961 0.068
C11 #16 C9 #14 3.897 -0.067 0.084 -0.151 0.000 3.961 0.068
C11 #16 C10 #15 3.052 0.727 1.461 -0.734 0.000 3.961 0.068
O3 #17 C3 #5 4.125 -0.055 0.023 -0.078 -29.417 3.799 0.067
O3 #17 O2 #6 4.037 -0.050 0.013 -0.063 30.104 3.526 0.076
O3 #17 N2 #11 3.534 -0.060 0.146 -0.207 32.975 3.742 0.071
O3 #17 C8 #13 3.274 0.047 0.388 -0.341 0.000 3.771 0.068
O3 #17 C10 #15 3.188 0.124 0.529 -0.405 0.000 3.771 0.068
O4 #18 C3 #5 3.557 -0.054 0.139 -0.194 -29.857 3.776 0.066
O4 #18 C4 #7 4.019 -0.057 0.027 -0.084 0.000 3.747 0.067
O4 #18 N2 #11 2.761 1.232 2.190 -0.958 36.871 3.717 0.070
O4 #18 C8 #13 3.273 0.033 0.354 -0.321 0.000 3.747 0.067
O4 #18 C10 #15 3.923 -0.062 0.037 -0.098 0.000 3.747 0.067
H1 #19 N1 #3 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030
H1 #19 C3 #5 2.663 0.572 0.982 -0.409 0.000 3.633 0.027
H1 #19 O2 #6 3.620 -0.028 0.010 -0.038 0.000 3.280 0.036
H1 #19 S1 #9 2.938 0.720 1.304 -0.584 0.000 3.929 0.044
H1 #19 C6 #10 2.909 0.139 0.362 -0.224 0.000 3.599 0.028
H1 #19 N2 #11 2.783 0.261 0.556 -0.295 0.000 3.563 0.030
H1 #19 C11 #16 3.734 -0.027 0.019 -0.046 0.000 3.633 0.027
H1 #19 O4 #18 3.141 -0.033 0.063 -0.096 0.000 3.280 0.036
H2 #20 N2 #11 2.728 0.349 0.684 -0.335 0.000 3.563 0.030
H2 #20 C11 #16 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H2 #20 O4 #18 3.073 -0.028 0.082 -0.111 0.000 3.280 0.036
H3 #21 C2 #4 3.411 -0.024 0.055 -0.080 1.559 3.599 0.028
H4 #22 C7 #12 3.226 -0.033 0.040 -0.073 13.728 3.276 0.033
H4 #22 O4 #18 2.222 -0.008 0.062 -0.071 -31.237 2.443 0.019
H5 #23 C7 #12 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H5 #23 C10 #15 2.702 0.432 0.791 -0.359 0.000 3.599 0.028
H5 #23 H2 #20 2.495 0.047 0.180 -0.134 0.000 2.970 0.022
H6 #24 C3 #5 3.579 -0.027 0.033 -0.061 0.000 3.633 0.027
H6 #24 N2 #11 2.651 0.513 0.915 -0.403 0.000 3.563 0.030
H6 #24 C7 #12 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H6 #24 C10 #15 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H6 #24 H2 #20 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H7 #25 C3 #5 2.500 0.444 0.839 -0.395 20.563 3.299 0.033
H7 #25 O2 #6 2.277 -0.014 0.046 -0.060 -30.102 2.443 0.019
H7 #25 C4 #7 3.035 -0.023 0.086 -0.109 0.000 3.276 0.033
H7 #25 H3 #21 2.289 0.080 0.233 -0.154 2.364 2.792 0.021
H8 #26 O1 #1 2.521 0.403 0.801 -0.398 0.000 3.280 0.036
H8 #26 C1 #2 2.590 0.794 1.283 -0.489 0.000 3.633 0.027
H8 #26 O2 #6 3.200 -0.035 0.050 -0.085 0.000 3.280 0.036
H8 #26 C5 #8 2.756 0.330 0.646 -0.317 0.000 3.599 0.028
H8 #26 N2 #11 2.606 0.635 1.084 -0.449 0.000 3.563 0.030
H8 #26 H1 #19 2.550 0.024 0.141 -0.116 0.000 2.970 0.022
H8 #26 H7 #25 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021
H9 #27 C3 #5 2.589 0.796 1.286 -0.490 0.000 3.633 0.027
H9 #27 O2 #6 2.438 0.632 1.126 -0.493 0.000 3.280 0.036
H9 #27 C9 #14 2.822 0.232 0.504 -0.272 0.000 3.599 0.028
H9 #27 C10 #15 2.807 0.252 0.534 -0.282 0.000 3.599 0.028
H9 #27 O3 #17 2.501 0.529 0.976 -0.446 0.000 3.325 0.035
H9 #27 O4 #18 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036
H9 #27 H2 #20 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022
H10 #28 C2 #4 2.562 0.284 0.609 -0.325 12.738 3.276 0.033
H10 #28 C4 #7 2.908 0.001 0.145 -0.144 0.000 3.276 0.033
H10 #28 C8 #13 2.756 0.069 0.272 -0.203 0.000 3.276 0.033
H10 #28 C9 #14 3.305 -0.033 0.029 -0.062 0.000 3.276 0.033
H10 #28 C11 #16 2.661 0.168 0.432 -0.264 22.397 3.299 0.033
H10 #28 H1 #19 2.311 0.065 0.209 -0.144 0.000 2.792 0.021
H10 #28 H2 #20 2.583 -0.014 0.056 -0.070 0.000 2.792 0.021
H10 #28 H6 #24 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021
H10 #28 H8 #26 2.470 0.003 0.097 -0.094 0.000 2.792 0.021
H11 #29 C1 #2 3.765 -0.026 0.017 -0.043 0.000 3.633 0.027
H11 #29 N1 #3 2.693 0.418 0.782 -0.364 0.000 3.563 0.030
H11 #29 C3 #5 2.783 0.320 0.629 -0.309 0.000 3.633 0.027
H11 #29 O2 #6 3.230 -0.036 0.044 -0.080 0.000 3.280 0.036
H11 #29 S1 #9 2.967 0.635 1.184 -0.549 0.000 3.929 0.044
H11 #29 C6 #10 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028
H11 #29 N2 #11 3.596 -0.030 0.026 -0.056 0.000 3.563 0.030
H11 #29 H7 #25 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021
H11 #29 H8 #26 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H12 #30 O1 #1 2.887 0.010 0.176 -0.166 0.000 3.280 0.036
H12 #30 C1 #2 2.893 0.176 0.417 -0.241 0.000 3.633 0.027
H12 #30 N1 #3 2.807 0.228 0.508 -0.279 0.000 3.563 0.030
H12 #30 C2 #4 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H12 #30 C6 #10 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028
H12 #30 H1 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H12 #30 H8 #26 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H12 #30 H11 #29 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H13 #31 C4 #7 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H13 #31 C5 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028
H13 #31 H1 #19 2.312 0.198 0.417 -0.219 0.000 2.970 0.022
H14 #32 C7 #12 2.850 0.197 0.452 -0.255 0.000 3.599 0.028
H14 #32 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H14 #32 C11 #16 2.762 0.357 0.681 -0.324 0.000 3.633 0.027
H14 #32 O3 #17 2.685 0.177 0.460 -0.283 0.000 3.325 0.035
H14 #32 O4 #18 3.497 -0.032 0.016 -0.048 0.000 3.280 0.036
H14 #32 H2 #20 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H15 #33 O1 #1 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036
H15 #33 C1 #2 3.548 -0.027 0.037 -0.064 0.000 3.633 0.027
H15 #33 N1 #3 3.446 -0.028 0.046 -0.074 0.000 3.563 0.030
H15 #33 C2 #4 2.781 0.288 0.587 -0.298 0.000 3.599 0.028
H15 #33 C6 #10 2.825 0.228 0.499 -0.270 0.000 3.599 0.028
H15 #33 H1 #19 2.552 0.023 0.139 -0.116 0.000 2.970 0.022
H15 #33 H8 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H15 #33 H11 #29 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H15 #33 H13 #31 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H16 #34 N2 #11 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030
H16 #34 C7 #12 2.786 0.282 0.577 -0.295 0.000 3.599 0.028
H16 #34 C10 #15 2.789 0.277 0.571 -0.293 0.000 3.599 0.028
H16 #34 H2 #20 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H16 #34 H9 #27 2.626 0.003 0.099 -0.096 0.000 2.970 0.022
H17 #35 C5 #8 3.760 -0.026 0.016 -0.042 0.000 3.599 0.028
H18 #36 C4 #7 3.661 -0.028 0.023 -0.050 0.000 3.599 0.028
H18 #36 C5 #8 2.907 0.140 0.365 -0.224 0.000 3.599 0.028
H18 #36 H15 #33 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H19 #37 C7 #12 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028
H19 #37 C9 #14 2.687 0.464 0.836 -0.372 0.000 3.599 0.028
H19 #37 H2 #20 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H19 #37 H5 #23 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H19 #37 H16 #34 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H20 #38 C7 #12 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H20 #38 C9 #14 2.806 0.254 0.536 -0.282 0.000 3.599 0.028
H20 #38 C11 #16 3.396 -0.021 0.064 -0.085 0.000 3.633 0.027
H20 #38 O3 #17 3.226 -0.034 0.052 -0.086 0.000 3.325 0.035
H20 #38 H2 #20 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H20 #38 H5 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H20 #38 H9 #27 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H20 #38 H16 #34 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 981051406
New Structure Name/Conformational Index: BYITOT02
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -OS S2 #2 S C3 #3 C=N N4 #4 NC=N
C5 #5 CR C6 #6 CR N7 #7 N=C C8 #8 C=ON
O9 #9 O=CN C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CR
H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC
H11 #21 HC H12 #22 HC H13 #23 HC H14 #24 HC
H15 #25 HC H161 #26 HC H162 #27 HC H163 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 S2 #2 15 C3 #3 3 N4 #4 40
C5 #5 1 C6 #6 1 N7 #7 9 C8 #8 3
O9 #9 7 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 1
H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5
H11 #21 5 H12 #22 5 H13 #23 5 H14 #24 5
H15 #25 5 H161 #26 5 H162 #27 5 H163 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 H14 #24 0.000
H15 #25 0.000 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.287 S2 #2 -0.134 C3 #3 0.641 N4 #4 -0.788
C5 #5 0.369 C6 #6 0.280 N7 #7 -0.661 C8 #8 0.695
O9 #9 -0.570 C10 #10 0.086 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.369
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H11 #21 0.150 H12 #22 0.150 H13 #23 0.150 H14 #24 0.150
H15 #25 0.150 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.10909
Bond Stretching 3.05623
Angle Bending 5.85505
Out-of-Plane Bending -0.15002
Stretch-Bend 0.62971
Bond Torsion
Rotatable Bonds 3.82066
Ring Bonds -1.13835
Total Torsion 2.68231
Nonbonded
vdW Repulsion 65.41425
vdW Attraction -32.68089
Net vdW 32.73336
Electrostatic -17.69755
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 S2 #2 6 15 0 1.667 1.661 0.006 0.012 4.757
O1 #1 C6 #6 6 1 0 1.423 1.418 0.005 0.008 5.047
S2 #2 C3 #3 15 3 0 1.791 1.748 0.043 0.429 3.536
C3 #3 N4 #4 3 40 0 1.398 1.370 0.028 0.332 6.110
C3 #3 N7 #7 3 9 0 1.302 1.290 0.012 0.106 10.077
N4 #4 C5 #5 40 1 0 1.471 1.446 0.025 0.205 4.922
N4 #4 C16 #16 40 1 0 1.462 1.446 0.016 0.086 4.922
C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.058 4.258
C5 #5 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #5 H52 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
N7 #7 C8 #8 9 3 1 1.370 1.364 0.006 0.018 6.273
C8 #8 O9 #9 3 7 0 1.226 1.222 0.004 0.013 12.950
C8 #8 C10 #10 3 37 1 1.496 1.457 0.039 0.447 4.488
C10 #10 C11 #11 37 37 0 1.402 1.374 0.028 0.289 5.573
C10 #10 C15 #15 37 37 0 1.402 1.374 0.028 0.292 5.573
C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.189 5.573
C11 #11 H11 #21 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #12 C13 #13 37 37 0 1.394 1.374 0.020 0.160 5.573
C12 #12 H12 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.166 5.573
C13 #13 H13 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #14 C15 #15 37 37 0 1.397 1.374 0.023 0.200 5.573
C14 #14 H14 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C15 #15 H15 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
C16 #16 H161 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H162 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C16 #16 H163 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.0562
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 O1 #1 C6 15 6 1 0 112.621 111.230 1.391 0.062 1.480
O1 S2 #2 C3 6 15 3 0 97.315 94.075 3.240 0.406 1.804
S2 C3 #3 N4 15 3 40 0 117.127 117.388 -0.261 0.002 1.066
S2 C3 #3 N7 15 3 9 0 122.409 119.679 2.730 0.166 1.036
N4 C3 #3 N7 40 3 9 0 120.445 128.078 -7.633 1.135 0.844
C3 N4 #4 C5 3 40 1 0 121.338 118.319 3.019 0.197 1.007
C3 N4 #4 C16 3 40 1 0 118.233 118.319 -0.086 0.000 1.007
C5 N4 #4 C16 1 40 1 0 114.037 113.703 0.334 0.003 1.064
N4 C5 #5 C6 40 1 1 0 112.366 108.678 3.688 0.328 1.130
N4 C5 #5 H51 40 1 5 0 108.058 109.870 -1.812 0.052 0.719
N4 C5 #5 H52 40 1 5 0 110.214 109.870 0.344 0.002 0.719
C6 C5 #5 H51 1 1 5 0 109.464 110.549 -1.085 0.017 0.636
C6 C5 #5 H52 1 1 5 0 108.789 110.549 -1.760 0.044 0.636
H51 C5 #5 H52 5 1 5 0 107.847 108.836 -0.989 0.011 0.516
O1 C6 #6 C5 6 1 1 0 107.663 108.133 -0.470 0.005 0.992
O1 C6 #6 H61 6 1 5 0 107.926 108.577 -0.651 0.007 0.781
O1 C6 #6 H62 6 1 5 0 111.407 108.577 2.830 0.134 0.781
C5 C6 #6 H61 1 1 5 0 109.882 110.549 -0.667 0.006 0.636
C5 C6 #6 H62 1 1 5 0 112.303 110.549 1.754 0.042 0.636
H61 C6 #6 H62 5 1 5 0 107.579 108.836 -1.257 0.018 0.516
C3 N7 #7 C8 3 9 3 1 119.159 111.488 7.671 1.470 1.204
N7 C8 #8 O9 9 3 7 1 123.525 127.084 -3.559 0.326 1.147
N7 C8 #8 C10 9 3 37 2 116.561 114.740 1.821 0.076 1.060
O9 C8 #8 C10 7 3 37 1 119.867 119.968 -0.101 0.000 0.734
C8 C10 #10 C11 3 37 37 1 119.080 114.475 4.605 0.359 0.798
C8 C10 #10 C15 3 37 37 1 121.467 114.475 6.992 0.814 0.798
C11 C10 #10 C15 37 37 37 0 119.452 119.977 -0.525 0.004 0.669
C10 C11 #11 C12 37 37 37 0 120.246 119.977 0.269 0.001 0.669
C10 C11 #11 H11 37 37 5 0 120.215 120.571 -0.356 0.002 0.563
C12 C11 #11 H11 37 37 5 0 119.539 120.571 -1.032 0.013 0.563
C11 C12 #12 C13 37 37 37 0 119.997 119.977 0.020 0.000 0.669
C11 C12 #12 H12 37 37 5 0 119.896 120.571 -0.675 0.006 0.563
C13 C12 #12 H12 37 37 5 0 120.108 120.571 -0.463 0.003 0.563
C12 C13 #13 C14 37 37 37 0 120.106 119.977 0.129 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.912 120.571 -0.659 0.005 0.563
C14 C13 #13 H13 37 37 5 0 119.981 120.571 -0.590 0.004 0.563
C13 C14 #14 C15 37 37 37 0 120.071 119.977 0.094 0.000 0.669
C13 C14 #14 H14 37 37 5 0 119.957 120.571 -0.614 0.005 0.563
C15 C14 #14 H14 37 37 5 0 119.972 120.571 -0.599 0.004 0.563
C10 C15 #15 C14 37 37 37 0 120.128 119.977 0.151 0.000 0.669
C10 C15 #15 H15 37 37 5 0 120.737 120.571 0.166 0.000 0.563
C14 C15 #15 H15 37 37 5 0 119.134 120.571 -1.437 0.026 0.563
N4 C16 #16 H161 40 1 5 0 110.554 109.870 0.684 0.007 0.719
N4 C16 #16 H162 40 1 5 0 111.014 109.870 1.144 0.020 0.719
N4 C16 #16 H163 40 1 5 0 111.001 109.870 1.131 0.020 0.719
H161 C16 #16 H162 5 1 5 0 108.323 108.836 -0.513 0.003 0.516
H161 C16 #16 H163 5 1 5 0 109.013 108.836 0.177 0.000 0.516
H162 C16 #16 H163 5 1 5 0 106.815 108.836 -2.021 0.047 0.516
TOTAL ANGLE STRAIN ENERGY = 5.8551
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 O1 #1 C6 15 6 1 0 112.621 1.391 0.006 0.011 0.500
C6 O1 #1 S2 1 6 15 0 112.621 1.391 0.005 0.005 0.300
O1 S2 #2 C3 6 15 3 0 97.315 3.240 0.006 0.015 0.300
C3 S2 #2 O1 3 15 6 0 97.315 3.240 0.043 0.105 0.300
S2 C3 #3 N4 15 3 40 0 117.127 -0.261 0.043 -0.014 0.500
N4 C3 #3 S2 40 3 15 0 117.127 -0.261 0.028 -0.006 0.300
S2 C3 #3 N7 15 3 9 0 122.409 2.730 0.043 0.147 0.500
N7 C3 #3 S2 9 3 15 0 122.409 2.730 0.012 0.025 0.300
N4 C3 #3 N7 40 3 9 0 120.445 -7.633 0.028 -0.141 0.260
N7 C3 #3 N4 9 3 40 0 120.445 -7.633 0.012 -0.160 0.680
C3 N4 #4 C5 3 40 1 0 121.338 3.019 0.028 0.064 0.300
C5 N4 #4 C3 1 40 3 0 121.338 3.019 0.025 0.056 0.300
C3 N4 #4 C16 3 40 1 0 118.233 -0.086 0.028 -0.002 0.300
C16 N4 #4 C3 1 40 3 0 118.233 -0.086 0.016 -0.001 0.300
C5 N4 #4 C16 1 40 1 0 114.037 0.334 0.025 0.006 0.300
C16 N4 #4 C5 1 40 1 0 114.037 0.334 0.016 0.004 0.300
N4 C5 #5 C6 40 1 1 0 112.366 3.688 0.025 0.068 0.300
C6 C5 #5 N4 1 1 40 0 112.366 3.688 0.014 0.039 0.300
N4 C5 #5 H51 40 1 5 0 108.058 -1.812 0.025 -0.038 0.335
H51 C5 #5 N4 5 1 40 0 108.058 -1.812 0.004 0.000 0.023
N4 C5 #5 H52 40 1 5 0 110.214 0.344 0.025 0.007 0.335
H52 C5 #5 N4 5 1 40 0 110.214 0.344 0.003 0.000 0.023
C6 C5 #5 H51 1 1 5 0 109.464 -1.085 0.014 -0.009 0.227
H51 C5 #5 C6 5 1 1 0 109.464 -1.085 0.004 -0.001 0.070
C6 C5 #5 H52 1 1 5 0 108.789 -1.760 0.014 -0.014 0.227
H52 C5 #5 C6 5 1 1 0 108.789 -1.760 0.003 -0.001 0.070
H51 C5 #5 H52 5 1 5 0 107.847 -0.989 0.004 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115
O1 C6 #6 C5 6 1 1 0 107.663 -0.470 0.005 -0.002 0.417
C5 C6 #6 O1 1 1 6 0 107.663 -0.470 0.014 -0.003 0.173
O1 C6 #6 H61 6 1 5 0 107.926 -0.651 0.005 -0.003 0.436
H61 C6 #6 O1 5 1 6 0 107.926 -0.651 0.002 0.000 0.013
O1 C6 #6 H62 6 1 5 0 111.407 2.830 0.005 0.015 0.436
H62 C6 #6 O1 5 1 6 0 111.407 2.830 0.005 0.000 0.013
C5 C6 #6 H61 1 1 5 0 109.882 -0.667 0.014 -0.005 0.227
H61 C6 #6 C5 5 1 1 0 109.882 -0.667 0.002 0.000 0.070
C5 C6 #6 H62 1 1 5 0 112.303 1.754 0.014 0.014 0.227
H62 C6 #6 C5 5 1 1 0 112.303 1.754 0.005 0.001 0.070
H61 C6 #6 H62 5 1 5 0 107.579 -1.257 0.002 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.579 -1.257 0.005 -0.002 0.115
C3 N7 #7 C8 3 9 3 1 119.159 7.671 0.012 0.071 0.300
C8 N7 #7 C3 3 9 3 1 119.159 7.671 0.006 0.037 0.300
N7 C8 #8 O9 9 3 7 2 123.525 -3.559 0.006 -0.017 0.300
O9 C8 #8 N7 7 3 9 2 123.525 -3.559 0.004 -0.010 0.300
N7 C8 #8 C10 9 3 37 3 116.561 1.821 0.006 0.009 0.300
C10 C8 #8 N7 37 3 9 3 116.561 1.821 0.039 0.053 0.300
O9 C8 #8 C10 7 3 37 2 119.867 -0.101 0.004 -0.001 0.707
C10 C8 #8 O9 37 3 7 2 119.867 -0.101 0.039 0.000 0.007
C8 C10 #10 C11 3 37 37 1 119.080 4.605 0.039 0.080 0.179
C11 C10 #10 C8 37 37 3 1 119.080 4.605 0.028 0.069 0.217
C8 C10 #10 C15 3 37 37 1 121.467 6.992 0.039 0.122 0.179
C15 C10 #10 C8 37 37 3 1 121.467 6.992 0.028 0.106 0.217
C11 C10 #10 C15 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411
C15 C10 #10 C11 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411
C10 C11 #11 C12 37 37 37 0 120.246 0.269 0.028 -0.008 -0.411
C12 C11 #11 C10 37 37 37 0 120.246 0.269 0.022 -0.006 -0.411
C10 C11 #11 H11 37 37 5 0 120.215 -0.356 0.028 -0.006 0.250
H11 C11 #11 C10 5 37 37 0 120.215 -0.356 0.004 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 119.539 -1.032 0.022 -0.014 0.250
H11 C11 #11 C12 5 37 37 0 119.539 -1.032 0.004 -0.003 0.279
C11 C12 #12 C13 37 37 37 0 119.997 0.020 0.022 0.000 -0.411
C13 C12 #12 C11 37 37 37 0 119.997 0.020 0.020 0.000 -0.411
C11 C12 #12 H12 37 37 5 0 119.896 -0.675 0.022 -0.009 0.250
H12 C12 #12 C11 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 120.108 -0.463 0.020 -0.006 0.250
H12 C12 #12 C13 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279
C12 C13 #13 C14 37 37 37 0 120.106 0.129 0.020 -0.003 -0.411
C14 C13 #13 C12 37 37 37 0 120.106 0.129 0.021 -0.003 -0.411
C12 C13 #13 H13 37 37 5 0 119.912 -0.659 0.020 -0.008 0.250
H13 C13 #13 C12 5 37 37 0 119.912 -0.659 0.003 -0.002 0.279
C14 C13 #13 H13 37 37 5 0 119.981 -0.590 0.021 -0.008 0.250
H13 C13 #13 C14 5 37 37 0 119.981 -0.590 0.003 -0.001 0.279
C13 C14 #14 C15 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411
C15 C14 #14 C13 37 37 37 0 120.071 0.094 0.023 -0.002 -0.411
C13 C14 #14 H14 37 37 5 0 119.957 -0.614 0.021 -0.008 0.250
H14 C14 #14 C13 5 37 37 0 119.957 -0.614 0.003 -0.001 0.279
C15 C14 #14 H14 37 37 5 0 119.972 -0.599 0.023 -0.009 0.250
H14 C14 #14 C15 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279
C10 C15 #15 C14 37 37 37 0 120.128 0.151 0.028 -0.004 -0.411
C14 C15 #15 C10 37 37 37 0 120.128 0.151 0.023 -0.004 -0.411
C10 C15 #15 H15 37 37 5 0 120.737 0.166 0.028 0.003 0.250
H15 C15 #15 C10 5 37 37 0 120.737 0.166 0.003 0.000 0.279
C14 C15 #15 H15 37 37 5 0 119.134 -1.437 0.023 -0.021 0.250
H15 C15 #15 C14 5 37 37 0 119.134 -1.437 0.003 -0.003 0.279
N4 C16 #16 H161 40 1 5 0 110.554 0.684 0.016 0.009 0.335
H161 C16 #16 N4 5 1 40 0 110.554 0.684 0.002 0.000 0.023
N4 C16 #16 H162 40 1 5 0 111.014 1.144 0.016 0.015 0.335
H162 C16 #16 N4 5 1 40 0 111.014 1.144 0.002 0.000 0.023
N4 C16 #16 H163 40 1 5 0 111.001 1.131 0.016 0.015 0.335
H163 C16 #16 N4 5 1 40 0 111.001 1.131 0.002 0.000 0.023
H161 C16 #16 H162 5 1 5 0 108.323 -0.513 0.002 0.000 0.115
H162 C16 #16 H161 5 1 5 0 108.323 -0.513 0.002 0.000 0.115
H161 C16 #16 H163 5 1 5 0 109.013 0.177 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 109.013 0.177 0.002 0.000 0.115
H162 C16 #16 H163 5 1 5 0 106.815 -2.021 0.002 -0.001 0.115
H163 C16 #16 H162 5 1 5 0 106.815 -2.021 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6297
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 C3 N4 N7 #7 15 3 40 9 -1.328 0.005 0.130
S2 C3 N7 N4 #4 15 3 9 40 1.400 0.006 0.130
N4 C3 N7 S2 #2 40 3 9 15 -1.371 0.005 0.130
C3 N4 C5 C16 #16 3 40 1 1 25.921 -0.074 -0.005
C3 N4 C16 C5 #5 3 40 1 1 -25.073 -0.069 -0.005
C5 N4 C16 C3 #3 1 40 1 3 24.130 -0.064 -0.005
N7 C8 O9 C10 #10 9 3 7 37 2.250 0.014 0.130
N7 C8 C10 O9 #9 9 3 37 7 -2.097 0.013 0.130
O9 C8 C10 N7 #7 7 3 37 9 2.163 0.013 0.130
C8 C10 C11 C15 #15 3 37 37 37 -0.110 0.000 0.027
C8 C10 C15 C11 #11 3 37 37 37 0.113 0.000 0.027
C11 C10 C15 C8 #8 37 37 37 3 -0.110 0.000 0.027
C10 C11 C12 H11 #21 37 37 37 5 0.098 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 -0.098 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.097 0.000 0.015
C11 C12 C13 H12 #22 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015
C12 C13 C14 H13 #23 37 37 37 5 -0.063 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 0.063 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 -0.063 0.000 0.015
C13 C14 C15 H14 #24 37 37 37 5 -0.075 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 0.075 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 -0.075 0.000 0.015
C10 C15 C14 H15 #25 37 37 37 5 0.259 0.000 0.015
C10 C15 H15 C14 #14 37 37 5 37 -0.261 0.000 0.015
C14 C15 H15 C10 #10 37 37 5 37 0.257 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1500
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 S2 #2 C3 #3 N4 6 15 3 40 0 39.434 0.574 0.000 1.423 0.000
O1 S2 #2 C3 #3 N7 6 15 3 9 0 -142.139 0.536 0.000 1.423 0.000
O1 C6 #6 C5 #5 N4 6 1 1 40 0 -58.498 0.000 0.000 0.000 0.300
O1 C6 #6 C5 #5 H51 6 1 1 5 0 61.564 0.347 -0.654 1.072 0.279
O1 C6 #6 C5 #5 H52 6 1 1 5 0 179.182 0.000 -0.654 1.072 0.279
S2 O1 #1 C6 #6 C5 15 6 1 1 0 75.225 0.030 0.000 0.000 0.200
S2 O1 #1 C6 #6 H61 15 6 1 5 0 -166.211 0.025 0.000 0.000 0.200
S2 O1 #1 C6 #6 H62 15 6 1 5 0 -48.322 0.018 0.000 0.000 0.200
S2 C3 #3 N4 #4 C5 15 3 40 1 0 -34.893 1.276 0.000 3.900 0.000
S2 C3 #3 N4 #4 C16 15 3 40 1 0 174.853 0.031 0.000 3.900 0.000
S2 C3 #3 N7 #7 C8 15 3 9 3 0 -1.484 0.011 0.000 16.000 0.000
C3 S2 #2 O1 #1 C6 3 15 6 1 0 -61.006 -3.060 0.000 -4.000 0.000
C3 N4 #4 C5 #5 C6 3 40 1 1 0 41.041 0.057 0.000 0.000 0.250
C3 N4 #4 C5 #5 H51 3 40 1 5 0 -79.833 0.062 0.000 0.000 0.250
C3 N4 #4 C5 #5 H52 3 40 1 5 0 162.550 0.049 0.000 0.000 0.250
C3 N4 #4 C16 #16 H161 3 40 1 5 0 72.149 0.024 0.000 0.000 0.250
C3 N4 #4 C16 #16 H162 3 40 1 5 0 -167.605 0.025 0.000 0.000 0.250
C3 N4 #4 C16 #16 H163 3 40 1 5 0 -48.958 0.020 0.000 0.000 0.250
C3 N7 #7 C8 #8 O9 3 9 3 7 1 -78.236 1.725 0.000 1.800 0.000
C3 N7 #7 C8 #8 C10 3 9 3 37 1 104.280 1.690 0.000 1.800 0.000
N4 C3 #3 N7 #7 C8 40 3 9 3 0 176.892 0.047 0.000 16.000 0.000
N4 C5 #5 C6 #6 H61 40 1 1 5 0 -175.797 0.004 0.000 0.000 0.300
N4 C5 #5 C6 #6 H62 40 1 1 5 0 64.502 0.004 0.000 0.000 0.300
C5 N4 #4 C3 #3 N7 1 40 3 9 0 146.647 1.179 0.000 3.900 0.000
C5 N4 #4 C16 #16 H161 1 40 1 5 0 -80.205 0.064 0.000 0.000 0.250
C5 N4 #4 C16 #16 H162 1 40 1 5 0 40.041 0.062 0.000 0.000 0.250
C5 N4 #4 C16 #16 H163 1 40 1 5 0 158.688 0.070 0.000 0.000 0.250
C6 C5 #5 N4 #4 C16 1 1 40 1 0 -167.555 0.026 0.000 0.000 0.250
N7 C3 #3 N4 #4 C16 9 3 40 1 0 -3.607 0.015 0.000 3.900 0.000
N7 C8 #8 C10 #10 C11 9 3 37 37 1 -175.924 0.013 0.000 2.500 0.000
N7 C8 #8 C10 #10 C15 9 3 37 37 1 3.947 0.012 0.000 2.500 0.000
C8 C10 #10 C11 #11 C12 3 37 37 37 0 179.724 0.000 0.000 7.000 0.000
C8 C10 #10 C11 #11 H11 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000
C8 C10 #10 C15 #15 C14 3 37 37 37 0 -179.729 0.000 0.000 7.000 0.000
C8 C10 #10 C15 #15 H15 3 37 37 5 0 0.573 0.001 0.000 7.000 0.000
O9 C8 #8 C10 #10 C11 7 3 37 37 1 6.494 0.029 0.000 2.256 0.000
O9 C8 #8 C10 #10 C15 7 3 37 37 1 -173.635 0.028 0.000 2.256 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000
C10 C15 #15 C14 #14 C13 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000
C10 C15 #15 C14 #14 H14 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C11 C10 #10 C15 #15 C14 37 37 37 37 0 0.142 0.000 0.000 7.000 0.000
C11 C10 #10 C15 #15 H15 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.980 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 C15 37 37 37 37 0 -0.149 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 -0.060 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.853 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000
C15 C10 #10 C11 #11 H11 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000
C16 N4 #4 C5 #5 H51 1 40 1 5 0 71.571 0.022 0.000 0.000 0.250
C16 N4 #4 C5 #5 H52 1 40 1 5 0 -46.046 0.032 0.000 0.000 0.250
H51 C5 #5 C6 #6 H61 5 1 1 5 0 -55.735 -0.721 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H62 5 1 1 5 0 -175.436 -0.004 0.284 -1.386 0.314
H52 C5 #5 C6 #6 H61 5 1 1 5 0 61.883 -0.868 0.284 -1.386 0.314
H52 C5 #5 C6 #6 H62 5 1 1 5 0 -57.818 -0.774 0.284 -1.386 0.314
H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.051 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.028 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.075 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.247 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.6823
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.856 32.733 65.414 -32.681 -17.698 3.821
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 O1 #1 2.842 0.935 1.781 -0.846 19.481 3.742 0.071
C5 #5 S2 #2 3.116 2.156 3.870 -1.714 -3.890 4.180 0.128
C6 #6 C3 #3 2.930 1.262 2.216 -0.954 15.001 3.961 0.068
N7 #7 O1 #1 3.756 -0.071 0.056 -0.127 12.413 3.682 0.073
N7 #7 C5 #5 3.628 -0.055 0.155 -0.210 -16.520 3.867 0.069
N7 #7 C6 #6 4.218 -0.056 0.022 -0.078 -14.399 3.867 0.069
C8 #8 O1 #1 4.280 -0.047 0.014 -0.061 -15.291 3.799 0.067
C8 #8 S2 #2 2.947 4.438 6.982 -2.544 -7.737 4.198 0.129
C8 #8 N4 #4 3.597 -0.035 0.217 -0.252 -37.396 3.938 0.070
O9 #9 S2 #2 3.270 0.542 1.430 -0.888 7.639 4.040 0.113
O9 #9 C3 #3 3.009 0.417 0.989 -0.573 -29.745 3.776 0.066
O9 #9 N4 #4 4.293 -0.044 0.011 -0.054 34.352 3.717 0.070
C10 #10 S2 #2 3.762 0.046 0.671 -0.625 -1.006 4.286 0.134
C10 #10 C3 #3 3.314 0.324 0.853 -0.529 4.091 4.095 0.067
C10 #10 N4 #4 4.546 -0.049 0.015 -0.064 -4.909 4.055 0.068
C11 #11 S2 #2 4.582 -0.116 0.056 -0.173 1.441 4.286 0.134
C11 #11 C3 #3 4.520 -0.051 0.019 -0.070 -6.987 4.095 0.067
C11 #11 N7 #7 3.712 -0.044 0.178 -0.221 6.564 4.015 0.066
C11 #11 O9 #9 2.795 1.735 2.811 -1.076 7.485 3.916 0.061
C12 #12 C8 #8 3.786 -0.044 0.179 -0.223 -6.766 4.095 0.067
C12 #12 O9 #9 4.190 -0.053 0.025 -0.078 6.697 3.916 0.061
C13 #13 C8 #8 4.295 -0.062 0.036 -0.098 -7.966 4.095 0.067
C13 #13 C10 #10 2.799 3.898 5.731 -1.833 -1.130 4.193 0.068
C14 #14 N7 #7 4.238 -0.060 0.033 -0.093 7.679 4.015 0.066
C14 #14 C8 #8 3.806 -0.048 0.168 -0.216 -6.732 4.095 0.067
C14 #14 C11 #11 2.792 3.998 5.861 -1.863 1.972 4.193 0.068
C15 #15 S2 #2 4.305 -0.133 0.126 -0.260 1.533 4.286 0.134
C15 #15 C3 #3 3.608 0.016 0.321 -0.305 -8.729 4.095 0.067
C15 #15 N4 #4 4.562 -0.048 0.015 -0.063 8.513 4.055 0.068
C15 #15 N7 #7 2.841 2.082 3.320 -1.239 8.540 4.015 0.066
C15 #15 O9 #9 3.625 -0.041 0.161 -0.202 5.795 3.916 0.061
C15 #15 C12 #12 2.794 3.969 5.824 -1.855 1.970 4.193 0.068
C16 #16 O1 #1 4.260 -0.047 0.014 -0.061 -8.161 3.771 0.068
C16 #16 S2 #2 4.091 -0.126 0.169 -0.295 -2.975 4.180 0.128
C16 #16 C6 #6 3.799 -0.064 0.107 -0.171 6.688 3.938 0.068
C16 #16 N7 #7 2.756 2.011 3.248 -1.238 -21.657 3.867 0.069
C16 #16 C8 #8 4.123 -0.064 0.040 -0.104 20.409 3.961 0.068
H51 #17 O1 #1 2.637 0.243 0.561 -0.318 0.000 3.325 0.035
H51 #17 S2 #2 3.587 -0.022 0.139 -0.161 0.000 3.929 0.044
H51 #17 C3 #3 2.918 0.152 0.380 -0.228 0.000 3.633 0.027
H51 #17 C16 #16 2.789 0.277 0.570 -0.293 0.000 3.599 0.028
H52 #18 O1 #1 3.324 -0.035 0.035 -0.071 0.000 3.325 0.035
H52 #18 S2 #2 4.067 -0.042 0.029 -0.071 0.000 3.929 0.044
H52 #18 C3 #3 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027
H52 #18 C16 #16 2.629 0.610 1.038 -0.428 0.000 3.599 0.028
H61 #19 S2 #2 3.512 -0.005 0.180 -0.185 0.000 3.929 0.044
H61 #19 N4 #4 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030
H61 #19 H51 #17 2.457 0.067 0.215 -0.148 0.000 2.970 0.022
H61 #19 H52 #18 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H62 #20 S2 #2 2.719 1.776 2.733 -0.957 0.000 3.929 0.044
H62 #20 C3 #3 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H62 #20 N4 #4 2.816 0.216 0.489 -0.273 0.000 3.563 0.030
H62 #20 H51 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H62 #20 H52 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H11 #21 C8 #8 2.701 0.479 0.852 -0.374 9.434 3.633 0.027
H11 #21 O9 #9 2.493 0.472 0.900 -0.428 -11.166 3.280 0.036
H11 #21 C13 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #21 C14 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H11 #21 C15 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H12 #22 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H12 #22 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #22 C15 #15 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #22 H11 #21 2.475 0.057 0.198 -0.141 2.220 2.970 0.022
H13 #23 C10 #10 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025
H13 #23 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #23 C15 #15 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #23 H12 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H14 #24 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H14 #24 C11 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H14 #24 C12 #12 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025
H14 #24 H13 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H15 #25 S2 #2 4.198 -0.039 0.019 -0.058 -1.571 3.929 0.044
H15 #25 C3 #3 3.170 0.015 0.148 -0.133 9.917 3.633 0.027
H15 #25 N4 #4 3.848 -0.025 0.011 -0.036 -10.071 3.563 0.030
H15 #25 N7 #7 2.515 0.791 1.309 -0.517 -12.835 3.489 0.031
H15 #25 C8 #8 2.759 0.362 0.688 -0.326 9.240 3.633 0.027
H15 #25 C11 #11 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H15 #25 C12 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H15 #25 C13 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H15 #25 H14 #24 2.469 0.060 0.203 -0.143 2.225 2.970 0.022
H161 #26 C3 #3 2.843 0.234 0.503 -0.269 0.000 3.633 0.027
H161 #26 C5 #5 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H161 #26 N7 #7 2.880 0.101 0.318 -0.217 0.000 3.489 0.031
H161 #26 H51 #17 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H162 #27 C3 #3 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H162 #27 C5 #5 2.601 0.691 1.149 -0.458 0.000 3.599 0.028
H162 #27 H51 #17 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022
H162 #27 H52 #18 2.295 0.223 0.452 -0.230 0.000 2.970 0.022
H163 #28 S2 #2 4.378 -0.033 0.011 -0.044 0.000 3.929 0.044
H163 #28 C3 #3 2.690 0.504 0.887 -0.383 0.000 3.633 0.027
H163 #28 C5 #5 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028
H163 #28 N7 #7 2.625 0.464 0.857 -0.393 0.000 3.489 0.031
H163 #28 C8 #8 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C) 981051406
New Structure Name/Conformational Index: CABWEH10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 C10 #2 CB O1 #3 O2S O2 #4 O2S
C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CR
C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB
C9 #13 CB H11 #14 HC H12 #15 HC H3 #16 HC
H41 #17 HC H42 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 C10 #2 37 O1 #3 32 O2 #4 32
C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 1
C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37
C9 #13 37 H11 #14 5 H12 #15 5 H3 #16 5
H41 #17 5 H42 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C10 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H11 #14 0.000 H12 #15 0.000 H3 #16 0.000
H41 #17 0.000 H42 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 C10 #2 -0.150 O1 #3 -0.650 O2 #4 -0.650
C1 #5 0.243 C2 #6 -0.167 C3 #7 -0.288 C4 #8 0.243
C5 #9 0.028 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150
C9 #13 -0.150 H11 #14 0.000 H12 #15 0.000 H3 #16 0.150
H41 #17 0.000 H42 #18 0.000 H6 #19 0.150 H7 #20 0.150
H8 #21 0.150 H9 #22 0.150 H10 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.52123
Bond Stretching 2.00731
Angle Bending 3.15742
Out-of-Plane Bending 0.00701
Stretch-Bend 0.07253
Bond Torsion
Rotatable Bonds 3.22596
Ring Bonds -0.14430
Total Torsion 3.08166
Nonbonded
vdW Repulsion 38.27314
vdW Attraction -19.90270
Net vdW 18.37044
Electrostatic 37.82486
RMS gradient = 3.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 O2 #4 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 C1 #5 18 1 0 1.789 1.772 0.017 0.063 3.258
S1 #1 C4 #8 18 1 0 1.786 1.772 0.014 0.047 3.258
C10 #2 C5 #9 37 37 0 1.403 1.374 0.029 0.313 5.573
C10 #2 C9 #13 37 37 0 1.399 1.374 0.025 0.230 5.573
C10 #2 H10 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C1 #5 C2 #6 1 2 0 1.504 1.482 0.022 0.153 4.539
C1 #5 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #5 H12 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 C3 #7 2 2 0 1.345 1.333 0.012 0.088 9.505
C2 #6 C5 #9 2 37 1 1.475 1.449 0.026 0.229 5.007
C3 #7 C4 #8 2 1 0 1.495 1.482 0.013 0.055 4.539
C3 #7 H3 #16 2 5 0 1.084 1.083 0.001 0.001 5.170
C4 #8 H41 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #8 H42 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #9 C6 #10 37 37 0 1.404 1.374 0.030 0.342 5.573
C6 #10 C7 #11 37 37 0 1.398 1.374 0.024 0.222 5.573
C6 #10 H6 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #11 C8 #12 37 37 0 1.391 1.374 0.017 0.118 5.573
C7 #11 H7 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #12 C9 #13 37 37 0 1.392 1.374 0.018 0.123 5.573
C8 #12 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306
C9 #13 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 2.0073
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.263 120.924 0.339 0.004 1.569
O1 S1 #1 C1 32 18 1 0 108.788 107.066 1.722 0.093 1.446
O1 S1 #1 C4 32 18 1 0 108.654 107.066 1.588 0.079 1.446
O2 S1 #1 C1 32 18 1 0 108.781 107.066 1.715 0.092 1.446
O2 S1 #1 C4 32 18 1 0 108.725 107.066 1.659 0.086 1.446
C1 S1 #1 C4 1 18 1 0 98.162 101.166 -3.004 0.248 1.230
C5 C10 #2 C9 37 37 37 0 120.957 119.977 0.980 0.014 0.669
C5 C10 #2 H10 37 37 5 0 121.192 120.571 0.621 0.005 0.563
C9 C10 #2 H10 37 37 5 0 117.843 120.571 -2.728 0.094 0.563
S1 C1 #5 C2 18 1 2 0 103.980 105.110 -1.130 0.033 1.188
S1 C1 #5 H11 18 1 5 0 108.588 106.855 1.733 0.043 0.663
S1 C1 #5 H12 18 1 5 0 107.897 106.855 1.042 0.016 0.663
C2 C1 #5 H11 2 1 5 0 112.204 110.292 1.912 0.050 0.632
C2 C1 #5 H12 2 1 5 0 112.566 110.292 2.274 0.071 0.632
H11 C1 #5 H12 5 1 5 0 111.191 108.836 2.355 0.062 0.516
C1 C2 #6 C3 1 2 2 0 116.372 122.141 -5.769 0.510 0.672
C1 C2 #6 C5 1 2 37 1 119.903 116.064 3.839 0.227 0.721
C3 C2 #6 C5 2 2 37 1 123.720 117.508 6.212 0.484 0.598
C2 C3 #7 C4 2 2 1 0 117.423 122.141 -4.718 0.339 0.672
C2 C3 #7 H3 2 2 5 0 123.543 121.004 2.539 0.074 0.535
C4 C3 #7 H3 1 2 5 0 119.031 120.108 -1.077 0.011 0.446
S1 C4 #8 C3 18 1 2 0 103.885 105.110 -1.225 0.039 1.188
S1 C4 #8 H41 18 1 5 0 109.144 106.855 2.289 0.075 0.663
S1 C4 #8 H42 18 1 5 0 109.259 106.855 2.404 0.083 0.663
C3 C4 #8 H41 2 1 5 0 111.695 110.292 1.403 0.027 0.632
C3 C4 #8 H42 2 1 5 0 111.501 110.292 1.209 0.020 0.632
H41 C4 #8 H42 5 1 5 0 111.074 108.836 2.238 0.056 0.516
C10 C5 #9 C2 37 37 2 1 121.018 119.695 1.323 0.027 0.712
C10 C5 #9 C6 37 37 37 0 118.034 119.977 -1.943 0.056 0.669
C2 C5 #9 C6 2 37 37 1 120.929 119.695 1.234 0.024 0.712
C5 C6 #10 C7 37 37 37 0 121.037 119.977 1.060 0.016 0.669
C5 C6 #10 H6 37 37 5 0 120.799 120.571 0.228 0.001 0.563
C7 C6 #10 H6 37 37 5 0 118.155 120.571 -2.416 0.073 0.563
C6 C7 #11 C8 37 37 37 0 120.079 119.977 0.102 0.000 0.669
C6 C7 #11 H7 37 37 5 0 119.926 120.571 -0.645 0.005 0.563
C8 C7 #11 H7 37 37 5 0 119.994 120.571 -0.577 0.004 0.563
C7 C8 #12 C9 37 37 37 0 119.726 119.977 -0.251 0.001 0.669
C7 C8 #12 H8 37 37 5 0 120.139 120.571 -0.432 0.002 0.563
C9 C8 #12 H8 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C10 C9 #13 C8 37 37 37 0 120.162 119.977 0.185 0.001 0.669
C10 C9 #13 H9 37 37 5 0 119.915 120.571 -0.656 0.005 0.563
C8 C9 #13 H9 37 37 5 0 119.923 120.571 -0.648 0.005 0.563
TOTAL ANGLE STRAIN ENERGY = 3.1574
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.263 0.339 0.001 0.000 0.404
O2 S1 #1 O1 32 18 32 0 121.263 0.339 0.001 0.000 0.404
O1 S1 #1 C1 32 18 1 0 108.788 1.722 0.001 0.002 0.390
C1 S1 #1 O1 1 18 32 0 108.788 1.722 0.017 -0.007 -0.091
O1 S1 #1 C4 32 18 1 0 108.654 1.588 0.001 0.002 0.390
C4 S1 #1 O1 1 18 32 0 108.654 1.588 0.014 -0.005 -0.091
O2 S1 #1 C1 32 18 1 0 108.781 1.715 0.001 0.002 0.390
C1 S1 #1 O2 1 18 32 0 108.781 1.715 0.017 -0.007 -0.091
O2 S1 #1 C4 32 18 1 0 108.725 1.659 0.001 0.002 0.390
C4 S1 #1 O2 1 18 32 0 108.725 1.659 0.014 -0.005 -0.091
C1 S1 #1 C4 1 18 1 0 98.162 -3.004 0.017 -0.003 0.023
C4 S1 #1 C1 1 18 1 0 98.162 -3.004 0.014 -0.002 0.023
C5 C10 #2 C9 37 37 37 0 120.957 0.980 0.029 -0.029 -0.411
C9 C10 #2 C5 37 37 37 0 120.957 0.980 0.025 -0.025 -0.411
C5 C10 #2 H10 37 37 5 0 121.192 0.621 0.029 0.011 0.250
H10 C10 #2 C5 5 37 37 0 121.192 0.621 0.003 0.001 0.279
C9 C10 #2 H10 37 37 5 0 117.843 -2.728 0.025 -0.042 0.250
H10 C10 #2 C9 5 37 37 0 117.843 -2.728 0.003 -0.006 0.279
S1 C1 #5 C2 18 1 2 0 103.980 -1.130 0.017 -0.024 0.500
C2 C1 #5 S1 2 1 18 0 103.980 -1.130 0.022 -0.019 0.300
S1 C1 #5 H11 18 1 5 0 108.588 1.733 0.017 0.016 0.218
H11 C1 #5 S1 5 1 18 0 108.588 1.733 0.000 0.000 0.121
S1 C1 #5 H12 18 1 5 0 107.897 1.042 0.017 0.009 0.218
H12 C1 #5 S1 5 1 18 0 107.897 1.042 0.000 0.000 0.121
C2 C1 #5 H11 2 1 5 0 112.204 1.912 0.022 0.025 0.234
H11 C1 #5 C2 5 1 2 0 112.204 1.912 0.000 0.000 0.088
C2 C1 #5 H12 2 1 5 0 112.566 2.274 0.022 0.030 0.234
H12 C1 #5 C2 5 1 2 0 112.566 2.274 0.000 0.000 0.088
H11 C1 #5 H12 5 1 5 0 111.191 2.355 0.000 0.000 0.115
H12 C1 #5 H11 5 1 5 0 111.191 2.355 0.000 0.000 0.115
C1 C2 #6 C3 1 2 2 0 116.372 -5.769 0.022 -0.065 0.203
C3 C2 #6 C1 2 2 1 0 116.372 -5.769 0.012 -0.035 0.207
C1 C2 #6 C5 1 2 37 2 119.903 3.839 0.022 0.053 0.246
C5 C2 #6 C1 37 2 1 2 119.903 3.839 0.026 0.065 0.260
C3 C2 #6 C5 2 2 37 2 123.720 6.212 0.012 0.026 0.143
C5 C2 #6 C3 37 2 2 2 123.720 6.212 0.026 0.069 0.172
C2 C3 #7 C4 2 2 1 0 117.423 -4.718 0.012 -0.028 0.207
C4 C3 #7 C2 1 2 2 0 117.423 -4.718 0.013 -0.032 0.203
C2 C3 #7 H3 2 2 5 0 123.543 2.539 0.012 0.015 0.207
H3 C3 #7 C2 5 2 2 0 123.543 2.539 0.001 0.001 0.157
C4 C3 #7 H3 1 2 5 0 119.031 -1.077 0.013 -0.008 0.215
H3 C3 #7 C4 5 2 1 0 119.031 -1.077 0.001 0.000 0.128
S1 C4 #8 C3 18 1 2 0 103.885 -1.225 0.014 -0.022 0.500
C3 C4 #8 S1 2 1 18 0 103.885 -1.225 0.013 -0.012 0.300
S1 C4 #8 H41 18 1 5 0 109.144 2.289 0.014 0.018 0.218
H41 C4 #8 S1 5 1 18 0 109.144 2.289 -0.001 -0.001 0.121
S1 C4 #8 H42 18 1 5 0 109.259 2.404 0.014 0.019 0.218
H42 C4 #8 S1 5 1 18 0 109.259 2.404 -0.001 -0.001 0.121
C3 C4 #8 H41 2 1 5 0 111.695 1.403 0.013 0.011 0.234
H41 C4 #8 C3 5 1 2 0 111.695 1.403 -0.001 0.000 0.088
C3 C4 #8 H42 2 1 5 0 111.501 1.209 0.013 0.009 0.234
H42 C4 #8 C3 5 1 2 0 111.501 1.209 -0.001 0.000 0.088
H41 C4 #8 H42 5 1 5 0 111.074 2.238 -0.001 -0.001 0.115
H42 C4 #8 H41 5 1 5 0 111.074 2.238 -0.001 -0.001 0.115
C10 C5 #9 C2 37 37 2 1 121.018 1.323 0.029 0.022 0.235
C2 C5 #9 C10 2 37 37 1 121.018 1.323 0.026 0.028 0.321
C10 C5 #9 C6 37 37 37 0 118.034 -1.943 0.029 0.058 -0.411
C6 C5 #9 C10 37 37 37 0 118.034 -1.943 0.030 0.060 -0.411
C2 C5 #9 C6 2 37 37 1 120.929 1.234 0.026 0.026 0.321
C6 C5 #9 C2 37 37 2 1 120.929 1.234 0.030 0.022 0.235
C5 C6 #10 C7 37 37 37 0 121.037 1.060 0.030 -0.033 -0.411
C7 C6 #10 C5 37 37 37 0 121.037 1.060 0.024 -0.026 -0.411
C5 C6 #10 H6 37 37 5 0 120.799 0.228 0.030 0.004 0.250
H6 C6 #10 C5 5 37 37 0 120.799 0.228 0.004 0.001 0.279
C7 C6 #10 H6 37 37 5 0 118.155 -2.416 0.024 -0.037 0.250
H6 C6 #10 C7 5 37 37 0 118.155 -2.416 0.004 -0.006 0.279
C6 C7 #11 C8 37 37 37 0 120.079 0.102 0.024 -0.003 -0.411
C8 C7 #11 C6 37 37 37 0 120.079 0.102 0.017 -0.002 -0.411
C6 C7 #11 H7 37 37 5 0 119.926 -0.645 0.024 -0.010 0.250
H7 C7 #11 C6 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279
C8 C7 #11 H7 37 37 5 0 119.994 -0.577 0.017 -0.006 0.250
H7 C7 #11 C8 5 37 37 0 119.994 -0.577 0.003 -0.001 0.279
C7 C8 #12 C9 37 37 37 0 119.726 -0.251 0.017 0.005 -0.411
C9 C8 #12 C7 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411
C7 C8 #12 H8 37 37 5 0 120.139 -0.432 0.017 -0.005 0.250
H8 C8 #12 C7 5 37 37 0 120.139 -0.432 0.003 -0.001 0.279
C9 C8 #12 H8 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250
H8 C8 #12 C9 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C10 C9 #13 C8 37 37 37 0 120.162 0.185 0.025 -0.005 -0.411
C8 C9 #13 C10 37 37 37 0 120.162 0.185 0.018 -0.003 -0.411
C10 C9 #13 H9 37 37 5 0 119.915 -0.656 0.025 -0.010 0.250
H9 C9 #13 C10 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279
C8 C9 #13 H9 37 37 5 0 119.923 -0.648 0.018 -0.007 0.250
H9 C9 #13 C8 5 37 37 0 119.923 -0.648 0.003 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0725
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 C10 C9 H10 #23 37 37 37 5 -0.929 0.000 0.015
C5 C10 H10 C9 #13 37 37 5 37 0.931 0.000 0.015
C9 C10 H10 C5 #9 37 37 5 37 -0.901 0.000 0.015
C1 C2 C3 C5 #9 1 2 2 37 -0.733 0.000 0.032
C1 C2 C5 C3 #7 1 2 37 2 0.758 0.000 0.032
C3 C2 C5 C1 #5 2 2 37 1 -0.790 0.000 0.032
C2 C3 C4 H3 #16 2 2 1 5 -0.531 0.000 0.013
C2 C3 H3 C4 #8 2 2 5 1 0.566 0.000 0.013
C4 C3 H3 C2 #6 1 2 5 2 -0.539 0.000 0.013
C10 C5 C2 C6 #10 37 37 2 37 1.380 0.001 0.031
C10 C5 C6 C2 #6 37 37 37 2 -1.340 0.001 0.031
C2 C5 C6 C10 #2 2 37 37 37 1.379 0.001 0.031
C5 C6 C7 H6 #19 37 37 37 5 -0.907 0.000 0.015
C5 C6 H6 C7 #11 37 37 5 37 0.905 0.000 0.015
C7 C6 H6 C5 #9 37 37 5 37 -0.882 0.000 0.015
C6 C7 C8 H7 #20 37 37 37 5 -0.282 0.000 0.015
C6 C7 H7 C8 #12 37 37 5 37 0.281 0.000 0.015
C8 C7 H7 C6 #10 37 37 5 37 -0.281 0.000 0.015
C7 C8 C9 H8 #21 37 37 37 5 -0.125 0.000 0.015
C7 C8 H8 C9 #13 37 37 5 37 0.126 0.000 0.015
C9 C8 H8 C7 #11 37 37 5 37 -0.126 0.000 0.015
C10 C9 C8 H9 #22 37 37 37 5 -0.098 0.000 0.015
C10 C9 H9 C8 #12 37 37 5 37 0.098 0.000 0.015
C8 C9 H9 C10 #2 37 37 5 37 -0.098 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0070
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #5 C2 #6 C3 18 1 2 2 5 3.515 -0.645 0.000 0.000 -0.650
S1 C1 #5 C2 #6 C5 18 1 2 37 2 -177.330 0.000 0.000 0.000 0.000
S1 C4 #8 C3 #7 C2 18 1 2 2 5 -1.877 -0.648 0.000 0.000 -0.650
S1 C4 #8 C3 #7 H3 18 1 2 5 0 178.731 0.000 0.000 0.000 0.000
C10 C5 #9 C2 #6 C1 37 37 2 1 1 -33.434 0.864 0.000 2.952 -0.079
C10 C5 #9 C2 #6 C3 37 37 2 2 1 145.655 0.757 0.000 1.542 0.434
C10 C5 #9 C6 #10 C7 37 37 37 37 0 -0.608 0.001 0.000 7.000 0.000
C10 C5 #9 C6 #10 H6 37 37 37 5 0 178.335 0.006 0.000 7.000 0.000
C10 C9 #13 C8 #12 C7 37 37 37 37 0 -0.077 0.000 0.000 7.000 0.000
C10 C9 #13 C8 #12 H8 37 37 37 5 0 -179.932 0.000 0.000 7.000 0.000
O1 S1 #1 C1 #5 C2 32 18 1 2 0 109.018 0.092 0.000 0.000 0.100
O1 S1 #1 C1 #5 H11 32 18 1 5 0 -10.625 0.379 0.000 0.585 0.388
O1 S1 #1 C1 #5 H12 32 18 1 5 0 -131.247 0.686 0.000 0.585 0.388
O1 S1 #1 C4 #8 C3 32 18 1 2 0 -109.651 0.093 0.000 0.000 0.100
O1 S1 #1 C4 #8 H41 32 18 1 5 0 9.617 0.380 0.000 0.585 0.388
O1 S1 #1 C4 #8 H42 32 18 1 5 0 131.251 0.686 0.000 0.585 0.388
O2 S1 #1 C1 #5 C2 32 18 1 2 0 -116.980 0.099 0.000 0.000 0.100
O2 S1 #1 C1 #5 H11 32 18 1 5 0 123.376 0.793 0.000 0.585 0.388
O2 S1 #1 C1 #5 H12 32 18 1 5 0 2.754 0.387 0.000 0.585 0.388
O2 S1 #1 C4 #8 C3 32 18 1 2 0 116.498 0.099 0.000 0.000 0.100
O2 S1 #1 C4 #8 H41 32 18 1 5 0 -124.233 0.783 0.000 0.585 0.388
O2 S1 #1 C4 #8 H42 32 18 1 5 0 -2.600 0.387 0.000 0.585 0.388
C1 S1 #1 C4 #8 C3 1 18 1 2 5 3.417 0.111 0.000 0.000 0.112
C1 S1 #1 C4 #8 H41 1 18 1 5 0 122.685 0.000 0.000 0.000 0.000
C1 S1 #1 C4 #8 H42 1 18 1 5 0 -115.681 0.000 0.000 0.000 0.000
C1 C2 #6 C3 #7 C4 1 2 2 1 5 -1.135 0.005 0.000 12.000 0.000
C1 C2 #6 C3 #7 H3 1 2 2 5 0 178.228 0.011 0.000 12.000 0.000
C1 C2 #6 C5 #9 C6 1 2 37 37 1 144.957 0.923 0.000 2.952 -0.079
C2 C1 #5 S1 #1 C4 2 1 18 1 5 -3.943 0.111 0.000 0.000 0.112
C2 C3 #7 C4 #8 H41 2 2 1 5 0 -119.388 -0.719 0.501 -0.410 -0.535
C2 C3 #7 C4 #8 H42 2 2 1 5 0 115.676 -0.719 0.501 -0.410 -0.535
C2 C5 #9 C10 #2 C9 2 37 37 37 0 179.106 0.002 0.000 7.000 0.000
C2 C5 #9 C10 #2 H10 2 37 37 5 0 -1.980 0.008 0.000 7.000 0.000
C2 C5 #9 C6 #10 C7 2 37 37 37 0 -179.046 0.002 0.000 7.000 0.000
C2 C5 #9 C6 #10 H6 2 37 37 5 0 -0.103 0.000 0.000 7.000 0.000
C3 C2 #6 C1 #5 H11 2 2 1 5 0 120.672 -0.715 0.501 -0.410 -0.535
C3 C2 #6 C1 #5 H12 2 2 1 5 0 -112.998 -0.712 0.501 -0.410 -0.535
C3 C2 #6 C5 #9 C6 2 2 37 37 1 -35.954 0.682 0.000 1.542 0.434
C4 S1 #1 C1 #5 H11 1 18 1 5 0 -123.587 0.000 0.000 0.000 0.000
C4 S1 #1 C1 #5 H12 1 18 1 5 0 115.791 0.000 0.000 0.000 0.000
C4 C3 #7 C2 #6 C5 1 2 2 37 0 179.747 0.000 0.000 12.000 0.000
C5 C10 #2 C9 #13 C8 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000
C5 C10 #2 C9 #13 H9 37 37 37 5 0 179.550 0.000 0.000 7.000 0.000
C5 C2 #6 C1 #5 H11 37 2 1 5 2 -60.174 0.000 0.000 0.000 0.000
C5 C2 #6 C1 #5 H12 37 2 1 5 2 66.156 0.000 0.000 0.000 0.000
C5 C2 #6 C3 #7 H3 37 2 2 5 0 -0.891 0.003 0.000 12.000 0.000
C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H7 37 37 37 5 0 179.888 0.000 0.000 7.000 0.000
C6 C5 #9 C10 #2 C9 37 37 37 37 0 0.669 0.001 0.000 7.000 0.000
C6 C5 #9 C10 #2 H10 37 37 37 5 0 179.583 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H8 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H9 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 H6 37 37 37 5 0 -178.757 0.003 0.000 7.000 0.000
C8 C9 #13 C10 #2 H10 37 37 37 5 0 -179.286 0.001 0.000 7.000 0.000
C9 C8 #12 C7 #11 H7 37 37 37 5 0 -179.537 0.000 0.000 7.000 0.000
H3 C3 #7 C4 #8 H41 5 2 1 5 0 61.219 -0.562 -0.523 -0.228 0.208
H3 C3 #7 C4 #8 H42 5 2 1 5 0 -63.717 -0.559 -0.523 -0.228 0.208
H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.918 0.002 0.000 7.000 0.000
H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.318 0.000 0.000 7.000 0.000
H8 C8 #12 C9 #13 H9 5 37 37 5 0 0.181 0.000 0.000 7.000 0.000
H9 C9 #13 C10 #2 H10 5 37 37 5 0 0.601 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.0817
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.421 18.370 38.273 -19.903 37.825 3.226
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C10 #2 S1 #1 4.729 -0.084 0.021 -0.104 -11.358 4.100 0.133
C1 #5 C10 #2 3.036 1.130 2.024 -0.894 -2.947 4.075 0.067
C2 #6 O1 #3 3.491 0.012 0.303 -0.290 7.617 3.955 0.064
C2 #6 O2 #4 3.563 -0.018 0.236 -0.254 7.464 3.955 0.064
C3 #7 C10 #2 3.686 0.021 0.335 -0.314 2.882 4.193 0.068
C3 #7 O1 #3 3.485 0.015 0.308 -0.293 13.196 3.955 0.064
C3 #7 O2 #4 3.549 -0.012 0.248 -0.261 12.965 3.955 0.064
C5 #9 S1 #1 4.027 -0.132 0.168 -0.300 1.890 4.100 0.133
C5 #9 C4 #8 3.828 -0.054 0.146 -0.200 0.444 4.075 0.067
C6 #10 C1 #5 3.795 -0.049 0.163 -0.212 -2.365 4.075 0.067
C6 #10 C3 #7 3.030 1.675 2.783 -1.108 3.496 4.193 0.068
C6 #10 C4 #8 4.484 -0.052 0.019 -0.071 -2.674 4.075 0.067
C7 #11 C10 #2 2.785 4.103 5.999 -1.896 1.977 4.193 0.068
C7 #11 C2 #6 3.792 -0.023 0.238 -0.261 1.620 4.193 0.068
C7 #11 C3 #7 4.404 -0.062 0.036 -0.098 3.223 4.193 0.068
C8 #12 C2 #6 4.294 -0.066 0.050 -0.116 1.910 4.193 0.068
C8 #12 C5 #9 2.819 3.634 5.385 -1.752 -0.370 4.193 0.068
C9 #13 C1 #5 4.403 -0.056 0.024 -0.080 -2.722 4.075 0.067
C9 #13 C2 #6 3.791 -0.023 0.238 -0.261 1.620 4.193 0.068
C9 #13 C6 #10 2.782 4.134 6.039 -1.905 1.978 4.193 0.068
H11 #14 C10 #2 3.253 0.029 0.162 -0.133 0.000 3.793 0.025
H11 #14 O1 #3 2.636 0.293 0.631 -0.338 0.000 3.368 0.034
H11 #14 O2 #4 3.363 -0.034 0.035 -0.070 0.000 3.368 0.034
H11 #14 C3 #7 3.169 0.061 0.219 -0.158 0.000 3.793 0.025
H11 #14 C4 #8 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H11 #14 C5 #9 2.899 0.296 0.576 -0.280 0.000 3.793 0.025
H11 #14 C6 #10 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025
H12 #15 C10 #2 2.946 0.235 0.488 -0.253 0.000 3.793 0.025
H12 #15 O1 #3 3.401 -0.034 0.030 -0.065 0.000 3.368 0.034
H12 #15 O2 #4 2.614 0.333 0.689 -0.357 0.000 3.368 0.034
H12 #15 C3 #7 3.126 0.083 0.256 -0.173 0.000 3.793 0.025
H12 #15 C4 #8 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H12 #15 C5 #9 2.946 0.235 0.488 -0.253 0.000 3.793 0.025
H3 #16 S1 #1 3.633 -0.054 0.056 -0.110 11.053 3.643 0.054
H3 #16 C10 #2 4.061 -0.021 0.010 -0.031 -1.817 3.793 0.025
H3 #16 C1 #5 3.448 -0.026 0.048 -0.074 2.599 3.599 0.028
H3 #16 C5 #9 2.781 0.509 0.875 -0.366 0.375 3.793 0.025
H3 #16 C6 #10 2.863 0.351 0.655 -0.304 -2.565 3.793 0.025
H41 #17 O1 #3 2.639 0.288 0.623 -0.335 0.000 3.368 0.034
H41 #17 O2 #4 3.371 -0.034 0.034 -0.069 0.000 3.368 0.034
H41 #17 C1 #5 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028
H41 #17 C2 #6 3.159 0.066 0.227 -0.161 0.000 3.793 0.025
H41 #17 H3 #16 2.623 0.004 0.100 -0.097 0.000 2.970 0.022
H42 #18 O1 #3 3.412 -0.034 0.029 -0.063 0.000 3.368 0.034
H42 #18 O2 #4 2.635 0.293 0.632 -0.338 0.000 3.368 0.034
H42 #18 C1 #5 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028
H42 #18 C2 #6 3.135 0.078 0.247 -0.169 0.000 3.793 0.025
H42 #18 H3 #16 2.635 0.001 0.095 -0.094 0.000 2.970 0.022
H6 #19 C10 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #19 C2 #6 2.739 0.612 1.015 -0.403 -2.232 3.793 0.025
H6 #19 C3 #7 2.812 0.444 0.785 -0.341 -5.016 3.793 0.025
H6 #19 C8 #12 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H6 #19 C9 #13 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #19 H3 #16 2.413 0.097 0.263 -0.166 3.034 2.970 0.022
H7 #20 C10 #2 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H7 #20 C5 #9 3.421 -0.007 0.089 -0.096 0.306 3.793 0.025
H7 #20 C9 #13 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H7 #20 H6 #19 2.454 0.069 0.218 -0.149 2.238 2.970 0.022
H8 #21 C10 #2 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
H8 #21 C5 #9 3.906 -0.024 0.017 -0.041 0.358 3.793 0.025
H8 #21 C6 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H8 #21 H7 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H9 #22 C5 #9 3.419 -0.007 0.090 -0.097 0.306 3.793 0.025
H9 #22 C6 #10 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H9 #22 C7 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H9 #22 H8 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H10 #23 C1 #5 2.771 0.304 0.610 -0.305 4.297 3.599 0.028
H10 #23 C2 #6 2.746 0.593 0.989 -0.396 -2.226 3.793 0.025
H10 #23 C3 #7 3.979 -0.023 0.013 -0.036 -3.563 3.793 0.025
H10 #23 C6 #10 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #23 C7 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H10 #23 C8 #12 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025
H10 #23 H11 #14 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H10 #23 H12 #15 2.317 0.192 0.408 -0.216 0.000 2.970 0.022
H10 #23 H9 #22 2.449 0.072 0.223 -0.151 2.243 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM) 981051406
New Structure Name/Conformational Index: CAFORM07
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CO2M O3 #2 O2CM O4 #3 O2CM H2 #4 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 41 O3 #2 32 O4 #3 32 H2 #4 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 O3 #2 -0.500 O4 #3 -0.500 H2 #4 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 1.020 O3 #2 -0.900 O4 #3 -0.900 H2 #4 -0.220
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.01281
Bond Stretching 0.00295
Angle Bending 0.01574
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00588
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 0.00000
vdW Attraction 0.00000
Net vdW 0.00000
Electrostatic 0.00000
RMS gradient = 2.24E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 O3 #2 41 32 0 1.260 1.261 -0.001 0.001 9.756
C2 #1 O4 #3 41 32 0 1.260 1.261 -0.001 0.001 9.756
C2 #1 H2 #4 41 5 0 1.142 1.144 -0.002 0.001 3.256
TOTAL BOND STRAIN ENERGY = 0.0030
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O3 C2 #1 O4 32 41 32 0 131.017 130.600 0.417 0.004 1.181
O3 C2 #1 H2 32 41 5 0 114.494 113.960 0.534 0.006 0.912
O4 C2 #1 H2 32 41 5 0 114.489 113.960 0.529 0.006 0.912
TOTAL ANGLE STRAIN ENERGY = 0.0157
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O3 C2 #1 O4 32 41 32 0 131.017 0.417 -0.001 -0.001 0.652
O4 C2 #1 O3 32 41 32 0 131.017 0.417 -0.001 -0.001 0.652
O3 C2 #1 H2 32 41 5 0 114.494 0.534 -0.001 -0.002 0.852
H2 C2 #1 O3 5 41 32 0 114.494 0.534 -0.002 -0.001 0.276
O4 C2 #1 H2 32 41 5 0 114.489 0.529 -0.001 -0.001 0.852
H2 C2 #1 O4 5 41 32 0 114.489 0.529 -0.002 -0.001 0.276
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0059
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C2 O4 H2 #4 32 41 32 5 0.000 0.000 0.158
O3 C2 H2 O4 #3 32 41 5 32 0.000 0.000 0.158
O4 C2 H2 O3 #2 32 41 5 32 0.000 0.000 0.158
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.000 0.000 0.000 0.000 0.000 0.000
NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE 981051406
New Structure Name/Conformational Index: CAGREH10
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON O OR S 4
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO4 S2 #2 SO3 O1 #3 OSO3 O2 #4 OSO3
O3 #5 O2S O4 #6 O2S O5 #7 O2S O6 #8 O2S
N1 #9 N=C C1 #10 C=N C2 #11 CB C3 #12 CB
C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 6
O3 #5 32 O4 #6 32 O5 #7 32 O6 #8 32
N1 #9 9 C1 #10 3 C2 #11 37 C3 #12 37
C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000
N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.667 S2 #2 1.672 O1 #3 -0.334 O2 #4 -0.367
O3 #5 -0.650 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650
N1 #9 -0.638 C1 #10 0.514 C2 #11 0.086 C3 #12 -0.150
C4 #13 -0.150 C5 #14 -0.150 C6 #15 -0.150 C7 #16 -0.150
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -259.51338
Bond Stretching 3.29544
Angle Bending 6.48244
Out-of-Plane Bending 0.00491
Stretch-Bend 0.58077
Bond Torsion
Rotatable Bonds 0.00180
Ring Bonds 3.57559
Total Torsion 3.57739
Nonbonded
vdW Repulsion 46.30693
vdW Attraction -24.02815
Net vdW 22.27878
Electrostatic -295.73311
RMS gradient = 4.56E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 6 0 1.614 1.630 -0.016 0.104 5.326
S1 #1 O2 #4 18 6 0 1.591 1.630 -0.039 0.631 5.326
S1 #1 O3 #5 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 O4 #6 18 32 0 1.447 1.450 -0.003 0.008 10.748
S2 #2 O2 #4 18 6 0 1.590 1.630 -0.040 0.678 5.326
S2 #2 O5 #7 18 32 0 1.447 1.450 -0.003 0.008 10.748
S2 #2 O6 #8 18 32 0 1.445 1.450 -0.005 0.017 10.748
S2 #2 N1 #9 18 9 0 1.608 1.626 -0.018 0.113 4.465
O1 #3 C1 #10 6 3 0 1.336 1.355 -0.019 0.163 5.801
N1 #9 C1 #10 9 3 0 1.284 1.290 -0.006 0.024 10.077
C1 #10 C2 #11 3 37 1 1.483 1.457 0.026 0.214 4.488
C2 #11 C3 #12 37 37 0 1.402 1.374 0.028 0.304 5.573
C2 #11 C7 #16 37 37 0 1.402 1.374 0.028 0.305 5.573
C3 #12 C4 #13 37 37 0 1.397 1.374 0.023 0.195 5.573
C3 #12 H3 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #13 C5 #14 37 37 0 1.393 1.374 0.019 0.145 5.573
C4 #13 H4 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #14 C6 #15 37 37 0 1.394 1.374 0.020 0.150 5.573
C5 #14 H5 #19 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #15 C7 #16 37 37 0 1.397 1.374 0.023 0.208 5.573
C6 #15 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #16 H7 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 3.2954
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 6 18 6 0 104.538 103.052 1.486 0.092 1.922
O1 S1 #1 O3 6 18 32 0 106.650 108.063 -1.413 0.081 1.837
O1 S1 #1 O4 6 18 32 0 108.315 108.063 0.252 0.003 1.837
O2 S1 #1 O3 6 18 32 0 107.235 108.063 -0.828 0.028 1.837
O2 S1 #1 O4 6 18 32 0 109.039 108.063 0.976 0.038 1.837
O3 S1 #1 O4 32 18 32 0 120.004 120.924 -0.920 0.029 1.569
O2 S2 #2 O5 6 18 32 0 107.519 108.063 -0.544 0.012 1.837
O2 S2 #2 O6 6 18 32 0 109.152 108.063 1.089 0.047 1.837
O2 S2 #2 N1 6 18 9 0 99.521 97.446 2.075 0.178 1.916
O5 S2 #2 O6 32 18 32 0 120.766 120.924 -0.158 0.001 1.569
O5 S2 #2 N1 32 18 9 0 108.612 109.945 -1.333 0.062 1.583
O6 S2 #2 N1 32 18 9 0 109.176 109.945 -0.769 0.021 1.583
S1 O1 #3 C1 18 6 3 0 121.830 121.468 0.362 0.004 1.274
S1 O2 #4 S2 18 6 18 0 118.389 125.242 -6.853 1.439 1.334
S2 N1 #9 C1 18 9 3 0 119.716 114.743 4.973 0.631 1.205
O1 C1 #10 N1 6 3 9 0 125.071 119.478 5.593 0.840 1.275
O1 C1 #10 C2 6 3 37 1 111.618 102.881 8.737 1.270 0.808
N1 C1 #10 C2 9 3 37 1 123.305 119.569 3.736 0.297 0.997
C1 C2 #11 C3 3 37 37 1 118.780 114.475 4.305 0.314 0.798
C1 C2 #11 C7 3 37 37 1 121.958 114.475 7.483 0.928 0.798
C3 C2 #11 C7 37 37 37 0 119.263 119.977 -0.714 0.008 0.669
C2 C3 #12 C4 37 37 37 0 120.329 119.977 0.352 0.002 0.669
C2 C3 #12 H3 37 37 5 0 120.947 120.571 0.376 0.002 0.563
C4 C3 #12 H3 37 37 5 0 118.724 120.571 -1.847 0.043 0.563
C3 C4 #13 C5 37 37 37 0 120.049 119.977 0.072 0.000 0.669
C3 C4 #13 H4 37 37 5 0 119.983 120.571 -0.588 0.004 0.563
C5 C4 #13 H4 37 37 5 0 119.967 120.571 -0.604 0.005 0.563
C4 C5 #14 C6 37 37 37 0 120.025 119.977 0.048 0.000 0.669
C4 C5 #14 H5 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C6 C5 #14 H5 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C5 C6 #15 C7 37 37 37 0 120.164 119.977 0.187 0.001 0.669
C5 C6 #15 H6 37 37 5 0 119.836 120.571 -0.735 0.007 0.563
C7 C6 #15 H6 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C2 C7 #16 C6 37 37 37 0 120.170 119.977 0.193 0.001 0.669
C2 C7 #16 H7 37 37 5 0 121.630 120.571 1.059 0.014 0.563
C6 C7 #16 H7 37 37 5 0 118.201 120.571 -2.370 0.070 0.563
TOTAL ANGLE STRAIN ENERGY = 6.4824
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 6 18 6 0 104.538 1.486 -0.016 -0.005 0.088
O2 S1 #1 O1 6 18 6 0 104.538 1.486 -0.039 -0.013 0.088
O1 S1 #1 O3 6 18 32 0 106.650 -1.413 -0.016 0.007 0.123
O3 S1 #1 O1 32 18 6 0 106.650 -1.413 0.000 0.000 0.369
O1 S1 #1 O4 6 18 32 0 108.315 0.252 -0.016 -0.001 0.123
O4 S1 #1 O1 32 18 6 0 108.315 0.252 -0.003 -0.001 0.369
O2 S1 #1 O3 6 18 32 0 107.235 -0.828 -0.039 0.010 0.123
O3 S1 #1 O2 32 18 6 0 107.235 -0.828 0.000 0.000 0.369
O2 S1 #1 O4 6 18 32 0 109.039 0.976 -0.039 -0.012 0.123
O4 S1 #1 O2 32 18 6 0 109.039 0.976 -0.003 -0.003 0.369
O3 S1 #1 O4 32 18 32 0 120.004 -0.920 0.000 0.000 0.404
O4 S1 #1 O3 32 18 32 0 120.004 -0.920 -0.003 0.003 0.404
O2 S2 #2 O5 6 18 32 0 107.519 -0.544 -0.040 0.007 0.123
O5 S2 #2 O2 32 18 6 0 107.519 -0.544 -0.003 0.002 0.369
O2 S2 #2 O6 6 18 32 0 109.152 1.089 -0.040 -0.014 0.123
O6 S2 #2 O2 32 18 6 0 109.152 1.089 -0.005 -0.005 0.369
O2 S2 #2 N1 6 18 9 0 99.521 2.075 -0.040 -0.063 0.300
N1 S2 #2 O2 9 18 6 0 99.521 2.075 -0.018 -0.029 0.300
O5 S2 #2 O6 32 18 32 0 120.766 -0.158 -0.003 0.001 0.404
O6 S2 #2 O5 32 18 32 0 120.766 -0.158 -0.005 0.001 0.404
O5 S2 #2 N1 32 18 9 0 108.612 -1.333 -0.003 0.003 0.300
N1 S2 #2 O5 9 18 32 0 108.612 -1.333 -0.018 0.018 0.300
O6 S2 #2 N1 32 18 9 0 109.176 -0.769 -0.005 0.003 0.300
N1 S2 #2 O6 9 18 32 0 109.176 -0.769 -0.018 0.011 0.300
S1 O1 #3 C1 18 6 3 0 121.830 0.362 -0.016 -0.007 0.500
C1 O1 #3 S1 3 6 18 0 121.830 0.362 -0.019 -0.005 0.300
S1 O2 #4 S2 18 6 18 0 118.389 -6.853 -0.039 0.336 0.500
S2 O2 #4 S1 18 6 18 0 118.389 -6.853 -0.040 0.348 0.500
S2 N1 #9 C1 18 9 3 0 119.716 4.973 -0.018 -0.115 0.500
C1 N1 #9 S2 3 9 18 0 119.716 4.973 -0.006 -0.021 0.300
O1 C1 #10 N1 6 3 9 0 125.071 5.593 -0.019 -0.082 0.300
N1 C1 #10 O1 9 3 6 0 125.071 5.593 -0.006 -0.024 0.300
O1 C1 #10 C2 6 3 37 2 111.618 8.737 -0.019 -0.149 0.350
C2 C1 #10 O1 37 3 6 2 111.618 8.737 0.026 0.102 0.175
N1 C1 #10 C2 9 3 37 2 123.305 3.736 -0.006 -0.016 0.300
C2 C1 #10 N1 37 3 9 2 123.305 3.736 0.026 0.074 0.300
C1 C2 #11 C3 3 37 37 1 118.780 4.305 0.026 0.051 0.179
C3 C2 #11 C1 37 37 3 1 118.780 4.305 0.028 0.066 0.217
C1 C2 #11 C7 3 37 37 1 121.958 7.483 0.026 0.089 0.179
C7 C2 #11 C1 37 37 3 1 121.958 7.483 0.028 0.116 0.217
C3 C2 #11 C7 37 37 37 0 119.263 -0.714 0.028 0.021 -0.411
C7 C2 #11 C3 37 37 37 0 119.263 -0.714 0.028 0.021 -0.411
C2 C3 #12 C4 37 37 37 0 120.329 0.352 0.028 -0.010 -0.411
C4 C3 #12 C2 37 37 37 0 120.329 0.352 0.023 -0.008 -0.411
C2 C3 #12 H3 37 37 5 0 120.947 0.376 0.028 0.007 0.250
H3 C3 #12 C2 5 37 37 0 120.947 0.376 0.004 0.001 0.279
C4 C3 #12 H3 37 37 5 0 118.724 -1.847 0.023 -0.026 0.250
H3 C3 #12 C4 5 37 37 0 118.724 -1.847 0.004 -0.006 0.279
C3 C4 #13 C5 37 37 37 0 120.049 0.072 0.023 -0.002 -0.411
C5 C4 #13 C3 37 37 37 0 120.049 0.072 0.019 -0.001 -0.411
C3 C4 #13 H4 37 37 5 0 119.983 -0.588 0.023 -0.008 0.250
H4 C4 #13 C3 5 37 37 0 119.983 -0.588 0.004 -0.002 0.279
C5 C4 #13 H4 37 37 5 0 119.967 -0.604 0.019 -0.007 0.250
H4 C4 #13 C5 5 37 37 0 119.967 -0.604 0.004 -0.002 0.279
C4 C5 #14 C6 37 37 37 0 120.025 0.048 0.019 -0.001 -0.411
C6 C5 #14 C4 37 37 37 0 120.025 0.048 0.020 -0.001 -0.411
C4 C5 #14 H5 37 37 5 0 119.970 -0.601 0.019 -0.007 0.250
H5 C5 #14 C4 5 37 37 0 119.970 -0.601 0.004 -0.002 0.279
C6 C5 #14 H5 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250
H5 C5 #14 C6 5 37 37 0 120.005 -0.566 0.004 -0.001 0.279
C5 C6 #15 C7 37 37 37 0 120.164 0.187 0.020 -0.004 -0.411
C7 C6 #15 C5 37 37 37 0 120.164 0.187 0.023 -0.005 -0.411
C5 C6 #15 H6 37 37 5 0 119.836 -0.735 0.020 -0.009 0.250
H6 C6 #15 C5 5 37 37 0 119.836 -0.735 0.004 -0.002 0.279
C7 C6 #15 H6 37 37 5 0 120.000 -0.571 0.023 -0.008 0.250
H6 C6 #15 C7 5 37 37 0 120.000 -0.571 0.004 -0.002 0.279
C2 C7 #16 C6 37 37 37 0 120.170 0.193 0.028 -0.006 -0.411
C6 C7 #16 C2 37 37 37 0 120.170 0.193 0.023 -0.005 -0.411
C2 C7 #16 H7 37 37 5 0 121.630 1.059 0.028 0.019 0.250
H7 C7 #16 C2 5 37 37 0 121.630 1.059 0.003 0.002 0.279
C6 C7 #16 H7 37 37 5 0 118.201 -2.370 0.023 -0.035 0.250
H7 C7 #16 C6 5 37 37 0 118.201 -2.370 0.003 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5808
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 C2 #11 6 3 9 37 0.793 0.002 0.130
O1 C1 C2 N1 #9 6 3 37 9 -0.698 0.001 0.130
N1 C1 C2 O1 #3 9 3 37 6 0.776 0.002 0.130
C1 C2 C3 C7 #16 3 37 37 37 0.060 0.000 0.027
C1 C2 C7 C3 #12 3 37 37 37 -0.062 0.000 0.027
C3 C2 C7 C1 #10 37 37 37 3 0.060 0.000 0.027
C2 C3 C4 H3 #17 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #13 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #11 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #18 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #14 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #12 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #19 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #15 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #13 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #16 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #14 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 H7 #21 37 37 37 5 -0.080 0.000 0.015
C2 C7 H7 C6 #15 37 37 5 37 0.082 0.000 0.015
C6 C7 H7 C2 #11 37 37 5 37 -0.079 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 O1 #3 C1 #10 N1 18 6 3 9 0 27.746 1.192 0.000 5.500 0.000
S1 O1 #3 C1 #10 C2 18 6 3 37 2 -151.401 1.260 0.000 5.500 0.000
S1 O2 #4 S2 #2 O5 18 6 18 32 0 171.767 0.005 0.000 0.000 0.100
S1 O2 #4 S2 #2 O6 18 6 18 32 0 -55.587 0.001 0.000 0.000 0.100
S1 O2 #4 S2 #2 N1 18 6 18 9 0 58.669 0.000 0.000 0.000 0.100
S2 O2 #4 S1 #1 O1 18 6 18 6 0 -31.534 0.046 0.000 0.000 0.100
S2 O2 #4 S1 #1 O3 18 6 18 32 0 -144.511 0.064 0.000 0.000 0.100
S2 O2 #4 S1 #1 O4 18 6 18 32 0 84.119 0.035 0.000 0.000 0.100
S2 N1 #9 C1 #10 O1 18 9 3 6 0 9.098 0.400 0.000 16.000 0.000
S2 N1 #9 C1 #10 C2 18 9 3 37 0 -171.851 0.321 0.000 16.000 0.000
O1 C1 #10 C2 #11 C3 6 3 37 37 1 178.747 0.001 0.000 1.743 0.000
O1 C1 #10 C2 #11 C7 6 3 37 37 1 -1.182 0.001 0.000 1.743 0.000
O2 S1 #1 O1 #3 C1 6 18 6 3 0 -14.634 0.086 0.000 0.000 0.100
O2 S2 #2 N1 #9 C1 6 18 9 3 0 -48.333 0.000 0.000 0.000 0.000
O3 S1 #1 O1 #3 C1 32 18 6 3 0 98.760 0.072 0.000 0.000 0.100
O4 S1 #1 O1 #3 C1 32 18 6 3 0 -130.790 0.092 0.000 0.000 0.100
O5 S2 #2 N1 #9 C1 32 18 9 3 0 -160.577 0.000 0.000 0.000 0.000
O6 S2 #2 N1 #9 C1 32 18 9 3 0 65.905 0.000 0.000 0.000 0.000
N1 C1 #10 C2 #11 C3 9 3 37 37 1 -0.418 0.000 0.000 2.500 0.000
N1 C1 #10 C2 #11 C7 9 3 37 37 1 179.653 0.000 0.000 2.500 0.000
C1 C2 #11 C3 #12 C4 3 37 37 37 0 -179.881 0.000 0.000 7.000 0.000
C1 C2 #11 C3 #12 H3 3 37 37 5 0 0.147 0.000 0.000 7.000 0.000
C1 C2 #11 C7 #16 C6 3 37 37 37 0 179.877 0.000 0.000 7.000 0.000
C1 C2 #11 C7 #16 H7 3 37 37 5 0 -0.217 0.000 0.000 7.000 0.000
C2 C3 #12 C4 #13 C5 37 37 37 37 0 -0.009 0.000 0.000 7.000 0.000
C2 C3 #12 C4 #13 H4 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000
C2 C7 #16 C6 #15 C5 37 37 37 37 0 0.012 0.000 0.000 7.000 0.000
C2 C7 #16 C6 #15 H6 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000
C3 C2 #11 C7 #16 C6 37 37 37 37 0 -0.052 0.000 0.000 7.000 0.000
C3 C2 #11 C7 #16 H7 37 37 37 5 0 179.854 0.000 0.000 7.000 0.000
C3 C4 #13 C5 #14 C6 37 37 37 37 0 -0.031 0.000 0.000 7.000 0.000
C3 C4 #13 C5 #14 H5 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000
C4 C3 #12 C2 #11 C7 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 C7 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C5 C4 #13 C3 #12 H3 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000
C5 C6 #15 C7 #16 H7 37 37 37 5 0 -179.897 0.000 0.000 7.000 0.000
C6 C5 #14 C4 #13 H4 37 37 37 5 0 179.936 0.000 0.000 7.000 0.000
C7 C2 #11 C3 #12 H3 37 37 37 5 0 -179.922 0.000 0.000 7.000 0.000
C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000
H3 C3 #12 C4 #13 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H4 C4 #13 C5 #14 H5 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
H5 C5 #14 C6 #15 H6 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.083 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.5774
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-273.453 22.279 46.307 -24.028 -295.733 0.002
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S2 #2 2.871 1.926 3.581 -1.655 -47.558 3.807 0.133
O3 #5 S2 #2 3.839 -0.135 0.132 -0.267 -69.589 3.830 0.136
O4 #6 S2 #2 3.373 0.034 0.654 -0.620 -79.052 3.830 0.136
O5 #7 S1 #1 3.927 -0.132 0.098 -0.230 -67.872 3.830 0.136
O6 #8 S1 #1 3.101 0.651 1.719 -1.068 -85.661 3.830 0.136
O6 #8 O1 #3 3.128 0.044 0.417 -0.373 22.665 3.590 0.076
O6 #8 O4 #6 3.134 0.061 0.451 -0.390 44.066 3.620 0.076
N1 #9 S1 #1 2.998 1.518 3.024 -1.505 -86.926 3.899 0.137
N1 #9 O3 #5 3.870 -0.069 0.042 -0.111 35.126 3.709 0.073
N1 #9 O4 #6 3.981 -0.063 0.029 -0.092 34.163 3.709 0.073
C1 #10 O2 #4 2.768 1.503 2.544 -1.040 -16.682 3.799 0.067
C1 #10 O3 #5 3.342 0.032 0.359 -0.327 -24.519 3.823 0.068
C1 #10 O4 #6 3.592 -0.055 0.150 -0.205 -22.841 3.823 0.068
C1 #10 O5 #7 3.651 -0.062 0.122 -0.184 -22.474 3.823 0.068
C1 #10 O6 #8 3.043 0.443 1.044 -0.601 -26.896 3.823 0.068
C2 #11 S1 #1 3.817 -0.097 0.328 -0.425 9.256 4.100 0.133
C2 #11 S2 #2 3.911 -0.121 0.242 -0.363 9.060 4.100 0.133
C2 #11 O2 #4 4.202 -0.055 0.027 -0.082 -2.473 3.936 0.063
C2 #11 O3 #5 4.277 -0.054 0.023 -0.077 -4.300 3.955 0.064
C2 #11 O6 #8 4.373 -0.049 0.017 -0.067 -4.207 3.955 0.064
C3 #12 S2 #2 4.468 -0.108 0.044 -0.152 -18.430 4.100 0.133
C3 #12 O1 #3 3.623 -0.038 0.177 -0.215 3.394 3.936 0.063
C3 #12 N1 #9 2.868 1.875 3.042 -1.167 8.168 4.015 0.066
C4 #13 N1 #9 4.264 -0.059 0.030 -0.089 7.366 4.015 0.066
C4 #13 C1 #10 3.774 -0.041 0.187 -0.228 -5.020 4.095 0.067
C5 #14 C1 #10 4.285 -0.062 0.037 -0.099 -5.903 4.095 0.067
C5 #14 C2 #11 2.802 3.856 5.676 -1.820 -1.129 4.193 0.068
C6 #15 O1 #3 4.116 -0.058 0.035 -0.094 3.990 3.936 0.063
C6 #15 C1 #10 3.799 -0.047 0.172 -0.218 -4.986 4.095 0.067
C6 #15 C3 #12 2.790 4.024 5.896 -1.872 1.973 4.193 0.068
C7 #16 S1 #1 4.225 -0.128 0.091 -0.219 -19.428 4.100 0.133
C7 #16 O1 #3 2.718 2.556 3.922 -1.366 4.503 3.936 0.063
C7 #16 O3 #5 4.468 -0.045 0.013 -0.058 7.166 3.955 0.064
C7 #16 N1 #9 3.703 -0.042 0.183 -0.225 6.351 4.015 0.066
C7 #16 C4 #13 2.793 3.983 5.842 -1.859 1.971 4.193 0.068
H3 #17 S2 #2 4.090 -0.039 0.012 -0.051 20.113 3.643 0.054
H3 #17 N1 #9 2.561 0.637 1.097 -0.460 -12.170 3.489 0.031
H3 #17 C1 #10 2.701 0.479 0.853 -0.374 6.977 3.633 0.027
H3 #17 C5 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #17 C6 #15 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H3 #17 C7 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H4 #18 C2 #11 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H4 #18 C6 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H4 #18 C7 #16 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H4 #18 H3 #17 2.463 0.063 0.209 -0.146 2.230 2.970 0.022
H5 #19 C2 #11 3.890 -0.024 0.018 -0.042 1.090 3.793 0.025
H5 #19 C3 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #19 C7 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H5 #19 H4 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #20 C2 #11 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025
H6 #20 C3 #12 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #20 C4 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #20 H5 #19 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H7 #21 S1 #1 3.778 -0.052 0.034 -0.085 21.698 3.643 0.054
H7 #21 O1 #3 2.417 0.812 1.367 -0.555 -6.737 3.325 0.035
H7 #21 C1 #10 2.778 0.329 0.642 -0.313 6.788 3.633 0.027
H7 #21 C3 #12 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025
H7 #21 C4 #13 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H7 #21 C5 #14 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #21 H6 #20 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY 981051406
New Structure Name/Conformational Index: CALXES20
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 C=ON
O1 #5 O=CN N2 #6 NC=O C4 #7 CR C5 #8 C=ON
O2 #9 O=CN N3 #10 NC=O C6 #11 CR C7 #12 CO2M
O3 #13 O2CM O4 #14 O2CM H1 #15 HNR+ H2 #16 HNR+
H3 #17 HNR+ H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HNCO H9 #23 HC H10 #24 HC
H11 #25 HNCO H12 #26 HC H13 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 3
O1 #5 7 N2 #6 10 C4 #7 1 C5 #8 3
O2 #9 7 N3 #10 10 C6 #11 1 C7 #12 41
O3 #13 32 O4 #14 32 H1 #15 36 H2 #16 36
H3 #17 36 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 28 H9 #23 5 H10 #24 5
H11 #25 28 H12 #26 5 H13 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
O1 #5 0.000 N2 #6 0.000 C4 #7 0.000 C5 #8 0.000
O2 #9 0.000 N3 #10 0.000 C6 #11 0.000 C7 #12 0.000
O3 #13 -0.500 O4 #14 -0.500 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.853 C1 #2 0.564 C2 #3 0.000 C3 #4 0.569
O1 #5 -0.570 N2 #6 -0.730 C4 #7 0.361 C5 #8 0.569
O2 #9 -0.570 N3 #10 -0.730 C6 #11 0.194 C7 #12 0.906
O3 #13 -0.900 O4 #14 -0.900 H1 #15 0.450 H2 #16 0.450
H3 #17 0.450 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.370 H9 #23 0.000 H10 #24 0.000
H11 #25 0.370 H12 #26 0.000 H13 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -35.97703
Bond Stretching 3.21535
Angle Bending 11.18757
Out-of-Plane Bending -0.91758
Stretch-Bend 0.05958
Bond Torsion
Rotatable Bonds 16.13740
Ring Bonds 0.00000
Total Torsion 16.13740
Nonbonded
vdW Repulsion 61.38709
vdW Attraction -33.51320
Net vdW 27.87389
Electrostatic -93.53325
RMS gradient = 3.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 34 1 0 1.476 1.480 -0.004 0.004 3.844
N1 #1 H1 #15 34 36 0 1.051 1.028 0.023 0.229 6.163
N1 #1 H2 #16 34 36 0 1.016 1.028 -0.012 0.060 6.163
N1 #1 H3 #17 34 36 0 1.055 1.028 0.027 0.297 6.163
C1 #2 C2 #3 1 1 0 1.521 1.508 0.013 0.052 4.258
C1 #2 C3 #4 1 3 0 1.548 1.492 0.056 0.841 4.190
C1 #2 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #3 H5 #19 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #3 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #4 O1 #5 3 7 0 1.230 1.222 0.008 0.057 12.950
C3 #4 N2 #6 3 10 0 1.379 1.369 0.010 0.045 5.829
N2 #6 C4 #7 10 1 0 1.466 1.436 0.030 0.284 4.664
N2 #6 H8 #22 10 28 0 1.024 1.015 0.009 0.041 6.663
C4 #7 C5 #8 1 3 0 1.528 1.492 0.036 0.365 4.190
C4 #7 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #7 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 O2 #9 3 7 0 1.228 1.222 0.006 0.030 12.950
C5 #8 N3 #10 3 10 0 1.388 1.369 0.019 0.140 5.829
N3 #10 C6 #11 10 1 0 1.471 1.436 0.035 0.390 4.664
N3 #10 H11 #25 10 28 0 1.016 1.015 0.001 0.000 6.663
C6 #11 C7 #12 1 41 0 1.535 1.510 0.025 0.159 3.830
C6 #11 H12 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #11 H13 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #12 O3 #13 41 32 0 1.275 1.261 0.014 0.140 9.756
C7 #12 O4 #14 41 32 0 1.271 1.261 0.010 0.073 9.756
TOTAL BOND STRAIN ENERGY = 3.2154
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 1 34 36 0 111.627 111.206 0.421 0.002 0.576
C1 N1 #1 H2 1 34 36 0 118.779 111.206 7.573 0.686 0.576
C1 N1 #1 H3 1 34 36 0 111.733 111.206 0.527 0.003 0.576
H1 N1 #1 H2 36 34 36 0 108.427 107.787 0.640 0.005 0.578
H1 N1 #1 H3 36 34 36 0 96.656 107.787 -11.131 1.692 0.578
H2 N1 #1 H3 36 34 36 0 107.287 107.787 -0.500 0.003 0.578
N1 C1 #2 C2 34 1 1 0 108.515 106.493 2.022 0.104 1.179
N1 C1 #2 C3 34 1 3 0 113.151 107.871 5.280 0.672 1.141
N1 C1 #2 H7 34 1 5 0 105.853 106.224 -0.371 0.003 0.872
C2 C1 #2 C3 1 1 3 0 112.248 107.517 4.731 0.369 0.777
C2 C1 #2 H7 1 1 5 0 109.283 110.549 -1.266 0.023 0.636
C3 C1 #2 H7 3 1 5 0 107.540 108.385 -0.845 0.010 0.650
C1 C2 #3 H4 1 1 5 0 110.664 110.549 0.115 0.000 0.636
C1 C2 #3 H5 1 1 5 0 111.902 110.549 1.353 0.025 0.636
C1 C2 #3 H6 1 1 5 0 110.880 110.549 0.331 0.002 0.636
H4 C2 #3 H5 5 1 5 0 107.544 108.836 -1.292 0.019 0.516
H4 C2 #3 H6 5 1 5 0 107.914 108.836 -0.922 0.010 0.516
H5 C2 #3 H6 5 1 5 0 107.770 108.836 -1.066 0.013 0.516
C1 C3 #4 O1 1 3 7 0 121.080 124.410 -3.330 0.233 0.938
C1 C3 #4 N2 1 3 10 0 116.421 112.735 3.686 0.286 0.984
O1 C3 #4 N2 7 3 10 0 122.499 127.152 -4.653 0.444 0.907
C3 N2 #6 C4 3 10 1 0 121.345 119.600 1.745 0.054 0.821
C3 N2 #6 H8 3 10 28 0 116.220 120.277 -4.057 0.213 0.575
C4 N2 #6 H8 1 10 28 0 113.052 120.066 -7.014 0.624 0.552
N2 C4 #7 C5 10 1 3 0 107.528 102.655 4.873 0.319 0.634
N2 C4 #7 H9 10 1 5 0 107.946 107.646 0.300 0.001 0.740
N2 C4 #7 H10 10 1 5 0 112.122 107.646 4.476 0.315 0.740
C5 C4 #7 H9 3 1 5 0 109.044 108.385 0.659 0.006 0.650
C5 C4 #7 H10 3 1 5 0 110.677 108.385 2.292 0.074 0.650
H9 C4 #7 H10 5 1 5 0 109.432 108.836 0.596 0.004 0.516
C4 C5 #8 O2 1 3 7 0 122.030 124.410 -2.380 0.118 0.938
C4 C5 #8 N3 1 3 10 0 113.561 112.735 0.826 0.015 0.984
O2 C5 #8 N3 7 3 10 0 123.905 127.152 -3.247 0.214 0.907
C5 N3 #10 C6 3 10 1 0 115.908 119.600 -3.692 0.252 0.821
C5 N3 #10 H11 3 10 28 0 114.945 120.277 -5.332 0.372 0.575
C6 N3 #10 H11 1 10 28 0 112.264 120.066 -7.802 0.777 0.552
N3 C6 #11 C7 10 1 41 0 110.050 110.961 -0.911 0.020 1.087
N3 C6 #11 H12 10 1 5 0 110.214 107.646 2.568 0.105 0.740
N3 C6 #11 H13 10 1 5 0 107.317 107.646 -0.329 0.002 0.740
C7 C6 #11 H12 41 1 5 0 110.023 108.904 1.119 0.014 0.525
C7 C6 #11 H13 41 1 5 0 110.131 108.904 1.227 0.017 0.525
H12 C6 #11 H13 5 1 5 0 109.061 108.836 0.225 0.001 0.516
C6 C7 #12 O3 1 41 32 0 118.925 114.689 4.236 0.462 1.209
C6 C7 #12 O4 1 41 32 0 117.938 114.689 3.249 0.273 1.209
O3 C7 #12 O4 32 41 32 0 121.401 130.600 -9.199 2.331 1.181
TOTAL ANGLE STRAIN ENERGY = 11.1876
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 1 34 36 0 111.627 0.421 -0.004 -0.001 0.160
H1 N1 #1 C1 36 34 1 0 111.627 0.421 0.023 0.000 -0.009
C1 N1 #1 H2 1 34 36 0 118.779 7.573 -0.004 -0.011 0.160
H2 N1 #1 C1 36 34 1 0 118.779 7.573 -0.012 0.002 -0.009
C1 N1 #1 H3 1 34 36 0 111.733 0.527 -0.004 -0.001 0.160
H3 N1 #1 C1 36 34 1 0 111.733 0.527 0.027 0.000 -0.009
H1 N1 #1 H2 36 34 36 0 108.427 0.640 0.023 0.003 0.087
H2 N1 #1 H1 36 34 36 0 108.427 0.640 -0.012 -0.002 0.087
H1 N1 #1 H3 36 34 36 0 96.656 -11.131 0.023 -0.057 0.087
H3 N1 #1 H1 36 34 36 0 96.656 -11.131 0.027 -0.065 0.087
H2 N1 #1 H3 36 34 36 0 107.287 -0.500 -0.012 0.001 0.087
H3 N1 #1 H2 36 34 36 0 107.287 -0.500 0.027 -0.003 0.087
N1 C1 #2 C2 34 1 1 0 108.515 2.022 -0.004 -0.008 0.436
C2 C1 #2 N1 1 1 34 0 108.515 2.022 0.013 0.016 0.236
N1 C1 #2 C3 34 1 3 0 113.151 5.280 -0.004 -0.014 0.300
C3 C1 #2 N1 3 1 34 0 113.151 5.280 0.056 0.222 0.300
N1 C1 #2 H7 34 1 5 0 105.853 -0.371 -0.004 0.001 0.342
H7 C1 #2 N1 5 1 34 0 105.853 -0.371 0.003 0.000 -0.003
C2 C1 #2 C3 1 1 3 0 112.248 4.731 0.013 0.033 0.211
C3 C1 #2 C2 3 1 1 0 112.248 4.731 0.056 0.061 0.092
C2 C1 #2 H7 1 1 5 0 109.283 -1.266 0.013 -0.009 0.227
H7 C1 #2 C2 5 1 1 0 109.283 -1.266 0.003 -0.001 0.070
C3 C1 #2 H7 3 1 5 0 107.540 -0.845 0.056 -0.019 0.157
H7 C1 #2 C3 5 1 3 0 107.540 -0.845 0.003 -0.001 0.115
C1 C2 #3 H4 1 1 5 0 110.664 0.115 0.013 0.001 0.227
H4 C2 #3 C1 5 1 1 0 110.664 0.115 0.002 0.000 0.070
C1 C2 #3 H5 1 1 5 0 111.902 1.353 0.013 0.010 0.227
H5 C2 #3 C1 5 1 1 0 111.902 1.353 0.003 0.001 0.070
C1 C2 #3 H6 1 1 5 0 110.880 0.331 0.013 0.002 0.227
H6 C2 #3 C1 5 1 1 0 110.880 0.331 0.002 0.000 0.070
H4 C2 #3 H5 5 1 5 0 107.544 -1.292 0.002 -0.001 0.115
H5 C2 #3 H4 5 1 5 0 107.544 -1.292 0.003 -0.001 0.115
H4 C2 #3 H6 5 1 5 0 107.914 -0.922 0.002 -0.001 0.115
H6 C2 #3 H4 5 1 5 0 107.914 -0.922 0.002 -0.001 0.115
H5 C2 #3 H6 5 1 5 0 107.770 -1.066 0.003 -0.001 0.115
H6 C2 #3 H5 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115
C1 C3 #4 O1 1 3 7 0 121.080 -3.330 0.056 -0.072 0.154
O1 C3 #4 C1 7 3 1 0 121.080 -3.330 0.008 -0.056 0.856
C1 C3 #4 N2 1 3 10 0 116.421 3.686 0.056 0.115 0.223
N2 C3 #4 C1 10 3 1 0 116.421 3.686 0.010 0.071 0.732
O1 C3 #4 N2 7 3 10 0 122.499 -4.653 0.008 -0.071 0.771
N2 C3 #4 O1 10 3 7 0 122.499 -4.653 0.010 -0.043 0.353
C3 N2 #6 C4 3 10 1 0 121.345 1.745 0.010 0.016 0.340
C4 N2 #6 C3 1 10 3 0 121.345 1.745 0.030 -0.003 -0.021
C3 N2 #6 H8 3 10 28 0 116.220 -4.057 0.010 -0.015 0.137
H8 N2 #6 C3 28 10 3 0 116.220 -4.057 0.009 -0.006 0.066
C4 N2 #6 H8 1 10 28 0 113.052 -7.014 0.030 -0.082 0.155
H8 N2 #6 C4 28 10 1 0 113.052 -7.014 0.009 0.008 -0.051
N2 C4 #7 C5 10 1 3 0 107.528 4.873 0.030 0.071 0.195
C5 C4 #7 N2 3 1 10 0 107.528 4.873 0.036 0.017 0.038
N2 C4 #7 H9 10 1 5 0 107.946 0.300 0.030 0.006 0.261
H9 C4 #7 N2 5 1 10 0 107.946 0.300 0.001 0.000 0.043
N2 C4 #7 H10 10 1 5 0 112.122 4.476 0.030 0.088 0.261
H10 C4 #7 N2 5 1 10 0 112.122 4.476 0.000 0.000 0.043
C5 C4 #7 H9 3 1 5 0 109.044 0.659 0.036 0.009 0.157
H9 C4 #7 C5 5 1 3 0 109.044 0.659 0.001 0.000 0.115
C5 C4 #7 H10 3 1 5 0 110.677 2.292 0.036 0.033 0.157
H10 C4 #7 C5 5 1 3 0 110.677 2.292 0.000 0.000 0.115
H9 C4 #7 H10 5 1 5 0 109.432 0.596 0.001 0.000 0.115
H10 C4 #7 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115
C4 C5 #8 O2 1 3 7 0 122.030 -2.380 0.036 -0.033 0.154
O2 C5 #8 C4 7 3 1 0 122.030 -2.380 0.006 -0.029 0.856
C4 C5 #8 N3 1 3 10 0 113.561 0.826 0.036 0.017 0.223
N3 C5 #8 C4 10 3 1 0 113.561 0.826 0.019 0.028 0.732
O2 C5 #8 N3 7 3 10 0 123.905 -3.247 0.006 -0.036 0.771
N3 C5 #8 O2 10 3 7 0 123.905 -3.247 0.019 -0.054 0.353
C5 N3 #10 C6 3 10 1 0 115.908 -3.692 0.019 -0.059 0.340
C6 N3 #10 C5 1 10 3 0 115.908 -3.692 0.035 0.007 -0.021
C5 N3 #10 H11 3 10 28 0 114.945 -5.332 0.019 -0.034 0.137
H11 N3 #10 C5 28 10 3 0 114.945 -5.332 0.001 0.000 0.066
C6 N3 #10 H11 1 10 28 0 112.264 -7.802 0.035 -0.107 0.155
H11 N3 #10 C6 28 10 1 0 112.264 -7.802 0.001 0.001 -0.051
N3 C6 #11 C7 10 1 41 0 110.050 -0.911 0.035 -0.024 0.300
C7 C6 #11 N3 41 1 10 0 110.050 -0.911 0.025 -0.017 0.300
N3 C6 #11 H12 10 1 5 0 110.214 2.568 0.035 0.059 0.261
H12 C6 #11 N3 5 1 10 0 110.214 2.568 0.001 0.000 0.043
N3 C6 #11 H13 10 1 5 0 107.317 -0.329 0.035 -0.008 0.261
H13 C6 #11 N3 5 1 10 0 107.317 -0.329 0.001 0.000 0.043
C7 C6 #11 H12 41 1 5 0 110.023 1.119 0.025 0.008 0.118
H12 C6 #11 C7 5 1 41 0 110.023 1.119 0.001 0.000 0.093
C7 C6 #11 H13 41 1 5 0 110.131 1.227 0.025 0.009 0.118
H13 C6 #11 C7 5 1 41 0 110.131 1.227 0.001 0.000 0.093
H12 C6 #11 H13 5 1 5 0 109.061 0.225 0.001 0.000 0.115
H13 C6 #11 H12 5 1 5 0 109.061 0.225 0.001 0.000 0.115
C6 C7 #12 O3 1 41 32 0 118.925 4.236 0.025 0.132 0.503
O3 C7 #12 C6 32 41 1 0 118.925 4.236 0.014 0.144 0.943
C6 C7 #12 O4 1 41 32 0 117.938 3.249 0.025 0.101 0.503
O4 C7 #12 C6 32 41 1 0 117.938 3.249 0.010 0.079 0.943
O3 C7 #12 O4 32 41 32 0 121.401 -9.199 0.014 -0.216 0.652
O4 C7 #12 O3 32 41 32 0 121.401 -9.199 0.010 -0.156 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0596
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C3 O1 N2 #6 1 3 7 10 0.075 0.000 0.129
C1 C3 N2 O1 #5 1 3 10 7 -0.072 0.000 0.129
O1 C3 N2 C1 #2 7 3 10 1 0.076 0.000 0.129
C3 N2 C4 H8 #22 3 10 1 28 31.654 -0.439 -0.020
C3 N2 H8 C4 #7 3 10 28 1 -29.974 -0.394 -0.020
C4 N2 H8 C3 #4 1 10 28 3 29.149 -0.373 -0.020
C4 C5 O2 N3 #10 1 3 7 10 -7.195 0.146 0.129
C4 C5 N3 O2 #9 1 3 10 7 6.652 0.125 0.129
O2 C5 N3 C4 #7 7 3 10 1 -7.351 0.153 0.129
C5 N3 C6 H11 #25 3 10 1 28 -40.986 -0.737 -0.020
C5 N3 H11 C6 #11 3 10 28 1 40.591 -0.722 -0.020
C6 N3 H11 C5 #8 1 10 28 3 -39.605 -0.688 -0.020
C6 C7 O3 O4 #14 1 41 32 32 -13.032 0.663 0.178
C6 C7 O4 O3 #13 1 41 32 32 12.909 0.650 0.178
O3 C7 O4 C6 #11 32 41 32 1 -13.370 0.697 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9176
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #2 C2 #3 H4 34 1 1 5 0 178.879 0.000 0.692 -0.530 0.278
N1 C1 #2 C2 #3 H5 34 1 1 5 0 58.954 0.136 0.692 -0.530 0.278
N1 C1 #2 C2 #3 H6 34 1 1 5 0 -61.404 0.103 0.692 -0.530 0.278
N1 C1 #2 C3 #4 O1 34 1 3 7 0 107.750 0.723 0.000 0.400 0.400
N1 C1 #2 C3 #4 N2 34 1 3 10 0 -72.166 0.392 0.000 0.400 0.300
C1 C3 #4 N2 #6 C4 1 3 10 1 0 174.650 0.065 0.647 6.159 0.507
C1 C3 #4 N2 #6 H8 1 3 10 28 0 30.452 1.872 -0.294 5.805 1.342
C2 C1 #2 N1 #1 H1 1 1 34 36 0 -69.000 0.010 0.000 0.000 0.187
C2 C1 #2 N1 #1 H2 1 1 34 36 0 58.281 0.000 0.000 0.000 0.187
C2 C1 #2 N1 #1 H3 1 1 34 36 0 -175.992 0.002 0.000 0.000 0.187
C2 C1 #2 C3 #4 O1 1 1 3 7 0 -129.016 0.544 0.825 0.139 0.325
C2 C1 #2 C3 #4 N2 1 1 3 10 0 51.068 -0.007 -0.927 1.112 1.388
C3 C1 #2 N1 #1 H1 3 1 34 36 0 56.271 0.002 0.000 0.000 0.250
C3 C1 #2 N1 #1 H2 3 1 34 36 0 -176.448 0.002 0.000 0.000 0.250
C3 C1 #2 N1 #1 H3 3 1 34 36 0 -50.721 0.014 0.000 0.000 0.250
C3 C1 #2 C2 #3 H4 3 1 1 5 0 53.079 -0.168 -0.256 0.058 0.000
C3 C1 #2 C2 #3 H5 3 1 1 5 0 -66.846 -0.129 -0.256 0.058 0.000
C3 C1 #2 C2 #3 H6 3 1 1 5 0 172.795 0.000 -0.256 0.058 0.000
C3 N2 #6 C4 #7 C5 3 10 1 3 0 -106.588 0.102 3.100 -2.529 1.494
C3 N2 #6 C4 #7 H9 3 10 1 5 0 135.897 0.382 -2.099 1.363 0.021
C3 N2 #6 C4 #7 H10 3 10 1 5 0 15.290 -1.949 -2.099 1.363 0.021
O1 C3 #4 C1 #2 H7 7 3 1 5 0 -8.785 0.914 0.659 -1.407 0.308
O1 C3 #4 N2 #6 C4 7 3 10 1 0 -5.265 -0.410 -0.319 6.294 -0.147
O1 C3 #4 N2 #6 H8 7 3 10 28 0 -149.463 1.150 1.435 4.975 -0.454
N2 C3 #4 C1 #2 H7 10 3 1 5 0 171.299 0.018 -0.412 0.693 0.087
N2 C4 #7 C5 #8 O2 10 1 3 7 0 -99.590 4.425 0.338 2.772 2.145
N2 C4 #7 C5 #8 N3 10 1 3 10 0 72.557 0.543 0.548 0.000 1.795
C4 C5 #8 N3 #10 C6 1 3 10 1 0 -126.095 4.649 0.647 6.159 0.507
C4 C5 #8 N3 #10 H11 1 3 10 28 0 7.573 1.098 -0.294 5.805 1.342
C5 C4 #7 N2 #6 H8 3 1 10 28 0 38.639 0.293 0.079 0.280 0.402
C5 N3 #10 C6 #11 C7 3 10 1 41 0 78.470 0.216 0.000 0.000 1.000
C5 N3 #10 C6 #11 H12 3 10 1 5 0 -43.049 -1.177 -2.099 1.363 0.021
C5 N3 #10 C6 #11 H13 3 10 1 5 0 -161.692 0.086 -2.099 1.363 0.021
O2 C5 #8 C4 #7 H9 7 3 1 5 0 17.209 0.771 0.659 -1.407 0.308
O2 C5 #8 C4 #7 H10 7 3 1 5 0 137.637 -0.306 0.659 -1.407 0.308
O2 C5 #8 N3 #10 C6 7 3 10 1 0 45.882 2.954 -0.319 6.294 -0.147
O2 C5 #8 N3 #10 H11 7 3 10 28 0 179.550 0.000 1.435 4.975 -0.454
N3 C5 #8 C4 #7 H9 10 3 1 5 0 -170.645 0.021 -0.412 0.693 0.087
N3 C5 #8 C4 #7 H10 10 3 1 5 0 -50.216 0.077 -0.412 0.693 0.087
N3 C6 #11 C7 #12 O3 10 1 41 32 0 -75.650 0.563 0.000 0.600 0.000
N3 C6 #11 C7 #12 O4 10 1 41 32 0 89.563 0.600 0.000 0.600 0.000
C7 C6 #11 N3 #10 H11 41 1 10 28 0 -56.400 0.003 0.000 0.000 0.300
O3 C7 #12 C6 #11 H12 32 41 1 5 0 45.983 -0.014 0.000 0.000 -0.106
O3 C7 #12 C6 #11 H13 32 41 1 5 0 166.234 -0.013 0.000 0.000 -0.106
O4 C7 #12 C6 #11 H12 32 41 1 5 0 -148.804 -0.056 0.000 0.000 -0.106
O4 C7 #12 C6 #11 H13 32 41 1 5 0 -28.554 -0.057 0.000 0.000 -0.106
H1 N1 #1 C1 #2 H7 36 34 1 5 0 173.798 0.007 0.000 0.000 0.259
H2 N1 #1 C1 #2 H7 36 34 1 5 0 -58.922 0.000 0.000 0.000 0.259
H3 N1 #1 C1 #2 H7 36 34 1 5 0 66.805 0.008 0.000 0.000 0.259
H4 C2 #3 C1 #2 H7 5 1 1 5 0 -66.136 -0.952 0.284 -1.386 0.314
H5 C2 #3 C1 #2 H7 5 1 1 5 0 173.939 -0.007 0.284 -1.386 0.314
H6 C2 #3 C1 #2 H7 5 1 1 5 0 53.580 -0.662 0.284 -1.386 0.314
H8 N2 #6 C4 #7 H9 28 10 1 5 0 -78.876 -0.306 -0.616 0.000 0.274
H8 N2 #6 C4 #7 H10 28 10 1 5 0 160.516 0.048 -0.616 0.000 0.274
H11 N3 #10 C6 #11 H12 28 10 1 5 0 -177.919 0.001 -0.616 0.000 0.274
H11 N3 #10 C6 #11 H13 28 10 1 5 0 63.439 -0.444 -0.616 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 16.1374
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-49.522 27.874 61.387 -33.513 -93.533 16.137
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #5 N1 #1 3.385 -0.032 0.225 -0.257 35.251 3.717 0.070
O1 #5 C2 #3 3.545 -0.057 0.134 -0.191 0.000 3.747 0.067
N2 #6 N1 #1 3.140 0.366 0.945 -0.580 48.619 3.890 0.072
N2 #6 C2 #3 2.969 0.934 1.770 -0.836 0.000 3.914 0.070
C4 #7 N1 #1 4.461 -0.046 0.013 -0.059 -22.674 3.914 0.070
C4 #7 C1 #2 3.868 -0.067 0.085 -0.153 12.948 3.938 0.068
C4 #7 C2 #3 4.391 -0.050 0.016 -0.066 0.000 3.938 0.068
C4 #7 O1 #5 2.813 1.022 1.874 -0.852 -17.905 3.747 0.067
C5 #8 C3 #4 3.388 0.104 0.493 -0.389 23.451 3.984 0.068
C5 #8 O1 #5 3.732 -0.065 0.076 -0.142 -28.480 3.776 0.066
O2 #9 N2 #6 3.223 0.051 0.405 -0.354 31.663 3.717 0.070
N3 #10 N1 #1 4.508 -0.044 0.010 -0.055 45.367 3.890 0.072
N3 #10 C3 #4 3.455 0.025 0.352 -0.327 -39.360 3.938 0.070
N3 #10 O1 #5 3.552 -0.064 0.124 -0.188 38.365 3.717 0.070
N3 #10 N2 #6 2.980 0.844 1.656 -0.812 43.821 3.890 0.072
C6 #11 N1 #1 4.235 -0.058 0.025 -0.083 -12.831 3.914 0.070
C6 #11 C3 #4 4.063 -0.066 0.049 -0.115 8.916 3.961 0.068
C6 #11 N2 #6 3.684 -0.057 0.150 -0.208 -12.604 3.914 0.070
C6 #11 C4 #7 3.588 -0.032 0.217 -0.249 4.798 3.938 0.068
C6 #11 O2 #9 2.878 0.746 1.481 -0.735 -9.409 3.747 0.067
C7 #12 N1 #1 2.831 1.832 3.009 -1.178 -89.084 3.938 0.070
C7 #12 C1 #2 3.669 -0.046 0.177 -0.223 45.625 3.961 0.068
C7 #12 C3 #4 3.406 0.088 0.463 -0.376 49.529 3.984 0.068
C7 #12 O1 #5 3.983 -0.060 0.033 -0.093 -42.526 3.776 0.066
C7 #12 N2 #6 3.278 0.189 0.648 -0.459 -66.002 3.938 0.070
C7 #12 C4 #7 3.801 -0.063 0.114 -0.177 28.207 3.961 0.068
C7 #12 C5 #8 3.114 0.588 1.258 -0.670 40.581 3.984 0.068
C7 #12 O2 #9 3.645 -0.063 0.103 -0.165 -46.416 3.776 0.066
O3 #13 N1 #1 2.496 4.457 6.502 -2.045 100.126 3.767 0.072
O3 #13 C1 #2 3.315 0.034 0.367 -0.333 -50.094 3.795 0.069
O3 #13 C2 #3 3.987 -0.063 0.036 -0.100 0.000 3.795 0.069
O3 #13 C3 #4 3.260 0.096 0.480 -0.385 -51.371 3.823 0.068
O3 #13 N2 #6 2.857 0.965 1.830 -0.864 75.053 3.767 0.072
O3 #13 C4 #7 3.638 -0.064 0.118 -0.182 -29.265 3.795 0.069
O3 #13 C5 #8 3.167 0.205 0.669 -0.464 -52.853 3.823 0.068
O3 #13 O2 #9 3.477 -0.075 0.102 -0.176 48.296 3.559 0.076
O3 #13 N3 #10 3.073 0.299 0.840 -0.541 52.397 3.767 0.072
O4 #14 N1 #1 2.502 4.364 6.380 -2.017 99.911 3.767 0.072
O4 #14 C1 #2 3.455 -0.031 0.223 -0.254 -48.086 3.795 0.069
O4 #14 C3 #4 3.451 -0.021 0.245 -0.266 -48.573 3.823 0.068
O4 #14 O1 #5 3.818 -0.065 0.031 -0.096 44.042 3.559 0.076
O4 #14 N2 #6 3.811 -0.072 0.062 -0.134 56.517 3.767 0.072
O4 #14 C5 #8 4.052 -0.061 0.032 -0.093 -41.452 3.823 0.068
O4 #14 N3 #10 3.176 0.141 0.579 -0.437 50.723 3.767 0.072
H1 #15 C2 #3 2.745 0.076 0.285 -0.209 0.000 3.276 0.033
H1 #15 C3 #4 2.747 0.088 0.303 -0.215 22.795 3.299 0.033
H1 #15 C7 #12 2.272 1.377 2.104 -0.727 58.309 3.299 0.033
H1 #15 O3 #13 1.574 1.805 2.526 -0.721 -82.829 2.494 0.019
H1 #15 O4 #14 2.411 -0.018 0.029 -0.047 -54.638 2.494 0.019
H2 #16 C2 #3 2.742 0.078 0.288 -0.210 0.000 3.276 0.033
H2 #16 C3 #4 3.461 -0.030 0.018 -0.048 18.164 3.299 0.033
H2 #16 C7 #12 3.550 -0.028 0.013 -0.040 37.603 3.299 0.033
H3 #17 C2 #3 3.374 -0.032 0.023 -0.055 0.000 3.276 0.033
H3 #17 C3 #4 2.711 0.118 0.352 -0.235 23.100 3.299 0.033
H3 #17 C7 #12 2.301 1.202 1.872 -0.670 57.581 3.299 0.033
H3 #17 O3 #13 2.474 -0.019 0.021 -0.039 -53.288 2.494 0.019
H3 #17 O4 #14 1.595 1.599 2.260 -0.662 -81.734 2.494 0.019
H4 #18 N1 #1 3.395 -0.027 0.055 -0.081 0.000 3.563 0.030
H4 #18 C3 #4 2.749 0.380 0.714 -0.334 0.000 3.633 0.027
H4 #18 O1 #5 3.541 -0.030 0.013 -0.044 0.000 3.280 0.036
H4 #18 N2 #6 3.165 0.001 0.129 -0.129 0.000 3.563 0.030
H5 #19 N1 #1 2.698 0.407 0.768 -0.360 0.000 3.563 0.030
H5 #19 C3 #4 2.876 0.195 0.445 -0.250 0.000 3.633 0.027
H5 #19 N2 #6 2.777 0.270 0.569 -0.299 0.000 3.563 0.030
H5 #19 O3 #13 3.560 -0.031 0.017 -0.048 0.000 3.368 0.034
H5 #19 H1 #15 2.575 -0.013 0.058 -0.072 0.000 2.792 0.021
H6 #20 N1 #1 2.702 0.399 0.755 -0.356 0.000 3.563 0.030
H6 #20 C3 #4 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H6 #20 H2 #16 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021
H7 #21 O1 #5 2.518 0.410 0.811 -0.401 0.000 3.280 0.036
H7 #21 N2 #6 3.373 -0.026 0.059 -0.085 0.000 3.563 0.030
H7 #21 H2 #16 2.463 0.004 0.100 -0.096 0.000 2.792 0.021
H7 #21 H3 #17 2.439 0.010 0.112 -0.102 0.000 2.792 0.021
H7 #21 H4 #18 2.532 0.030 0.152 -0.122 0.000 2.970 0.022
H7 #21 H5 #19 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H7 #21 H6 #20 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H8 #22 N1 #1 2.857 0.011 0.172 -0.161 -36.052 3.252 0.035
H8 #22 C1 #2 2.631 0.183 0.457 -0.274 19.383 3.276 0.033
H8 #22 C2 #3 2.939 -0.006 0.128 -0.134 0.000 3.276 0.033
H8 #22 C5 #8 2.506 0.429 0.817 -0.388 20.510 3.299 0.033
H8 #22 C6 #11 3.437 -0.030 0.018 -0.048 6.839 3.276 0.033
H8 #22 C7 #12 2.842 0.032 0.205 -0.173 38.485 3.299 0.033
H8 #22 O3 #13 2.091 0.042 0.160 -0.117 -51.641 2.494 0.019
H8 #22 H1 #15 2.283 0.011 0.115 -0.104 23.698 2.614 0.022
H8 #22 H5 #19 2.445 0.009 0.109 -0.100 0.000 2.792 0.021
H9 #23 C3 #4 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H9 #23 O2 #9 2.555 0.331 0.696 -0.365 0.000 3.280 0.036
H9 #23 N3 #10 3.352 -0.024 0.064 -0.089 0.000 3.563 0.030
H9 #23 H8 #22 2.540 -0.009 0.069 -0.078 0.000 2.792 0.021
H10 #24 C3 #4 2.617 0.705 1.163 -0.458 0.000 3.633 0.027
H10 #24 O1 #5 2.441 0.624 1.114 -0.490 0.000 3.280 0.036
H10 #24 O2 #9 3.207 -0.036 0.048 -0.084 0.000 3.280 0.036
H10 #24 N3 #10 2.663 0.483 0.875 -0.391 0.000 3.563 0.030
H11 #25 C3 #4 2.944 -0.003 0.135 -0.138 23.353 3.299 0.033
H11 #25 C4 #7 2.478 0.459 0.862 -0.403 13.161 3.276 0.033
H11 #25 C7 #12 2.671 0.157 0.414 -0.258 30.678 3.299 0.033
H11 #25 H10 #24 2.363 0.037 0.162 -0.125 0.000 2.792 0.021
H12 #26 C5 #8 2.602 0.753 1.228 -0.475 0.000 3.633 0.027
H12 #26 O2 #9 2.551 0.338 0.707 -0.369 0.000 3.280 0.036
H12 #26 O3 #13 2.663 0.249 0.566 -0.317 0.000 3.368 0.034
H12 #26 O4 #14 3.251 -0.033 0.054 -0.087 0.000 3.368 0.034
H13 #27 C5 #8 3.301 -0.012 0.091 -0.102 0.000 3.633 0.027
H13 #27 O3 #13 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034
H13 #27 O4 #14 2.564 0.439 0.842 -0.403 0.000 3.368 0.034
H13 #27 H11 #25 2.420 0.016 0.123 -0.107 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY) 981051406
New Structure Name/Conformational Index: CAMALD03
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CO2M O1 #4 O2CM
O2 #5 O2CM O3 #6 O2CM O4 #7 O2CM H21 #8 HC
H22 #9 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 41 O1 #4 32
O2 #5 32 O3 #6 32 O4 #7 32 H21 #8 5
H22 #9 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 -0.500
O2 #5 -0.500 O3 #6 -0.500 O4 #7 -0.500 H21 #8 0.000
H22 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 -0.212 C3 #3 0.906 O1 #4 -0.900
O2 #5 -0.900 O3 #6 -0.900 O4 #7 -0.900 H21 #8 0.000
H22 #9 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 36.83909
Bond Stretching 0.31361
Angle Bending 1.99835
Out-of-Plane Bending 1.63450
Stretch-Bend -0.20054
Bond Torsion
Rotatable Bonds 1.47794
Ring Bonds 0.00000
Total Torsion 1.47794
Nonbonded
vdW Repulsion 7.68541
vdW Attraction -4.64129
Net vdW 3.04411
Electrostatic 28.57112
RMS gradient = 3.42E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.507 1.510 -0.003 0.003 3.830
C1 #1 O1 #4 41 32 0 1.274 1.261 0.013 0.120 9.756
C1 #1 O2 #5 41 32 0 1.268 1.261 0.007 0.031 9.756
C2 #2 C3 #3 1 41 0 1.507 1.510 -0.003 0.003 3.830
C2 #2 H21 #8 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #2 H22 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 O3 #6 41 32 0 1.274 1.261 0.013 0.119 9.756
C3 #3 O4 #7 41 32 0 1.268 1.261 0.007 0.031 9.756
TOTAL BOND STRAIN ENERGY = 0.3136
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.267 114.689 0.578 0.009 1.209
C2 C1 #1 O2 1 41 32 0 117.525 114.689 2.836 0.209 1.209
O1 C1 #1 O2 32 41 32 0 126.504 130.600 -4.096 0.447 1.181
C1 C2 #2 C3 41 1 41 0 110.292 105.400 4.892 0.548 1.082
C1 C2 #2 H21 41 1 5 0 110.881 108.904 1.977 0.044 0.525
C1 C2 #2 H22 41 1 5 0 108.810 108.904 -0.094 0.000 0.525
C3 C2 #2 H21 41 1 5 0 108.811 108.904 -0.093 0.000 0.525
C3 C2 #2 H22 41 1 5 0 110.887 108.904 1.983 0.045 0.525
H21 C2 #2 H22 5 1 5 0 107.120 108.836 -1.716 0.034 0.516
C2 C3 #3 O3 1 41 32 0 115.262 114.689 0.573 0.009 1.209
C2 C3 #3 O4 1 41 32 0 117.523 114.689 2.834 0.209 1.209
O3 C3 #3 O4 32 41 32 0 126.511 130.600 -4.089 0.445 1.181
TOTAL ANGLE STRAIN ENERGY = 1.9984
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 115.267 0.578 -0.003 -0.003 0.503
O1 C1 #1 C2 32 41 1 0 115.267 0.578 0.013 0.018 0.943
C2 C1 #1 O2 1 41 32 0 117.525 2.836 -0.003 -0.012 0.503
O2 C1 #1 C2 32 41 1 0 117.525 2.836 0.007 0.045 0.943
O1 C1 #1 O2 32 41 32 0 126.504 -4.096 0.013 -0.089 0.652
O2 C1 #1 O1 32 41 32 0 126.504 -4.096 0.007 -0.045 0.652
C1 C2 #2 C3 41 1 41 0 110.292 4.892 -0.003 -0.013 0.300
C3 C2 #2 C1 41 1 41 0 110.292 4.892 -0.003 -0.013 0.300
C1 C2 #2 H21 41 1 5 0 110.881 1.977 -0.003 -0.002 0.118
H21 C2 #2 C1 5 1 41 0 110.881 1.977 0.003 0.001 0.093
C1 C2 #2 H22 41 1 5 0 108.810 -0.094 -0.003 0.000 0.118
H22 C2 #2 C1 5 1 41 0 108.810 -0.094 0.003 0.000 0.093
C3 C2 #2 H21 41 1 5 0 108.811 -0.093 -0.003 0.000 0.118
H21 C2 #2 C3 5 1 41 0 108.811 -0.093 0.003 0.000 0.093
C3 C2 #2 H22 41 1 5 0 110.887 1.983 -0.003 -0.002 0.118
H22 C2 #2 C3 5 1 41 0 110.887 1.983 0.003 0.001 0.093
H21 C2 #2 H22 5 1 5 0 107.120 -1.716 0.003 -0.002 0.115
H22 C2 #2 H21 5 1 5 0 107.120 -1.716 0.003 -0.002 0.115
C2 C3 #3 O3 1 41 32 0 115.262 0.573 -0.003 -0.003 0.503
O3 C3 #3 C2 32 41 1 0 115.262 0.573 0.013 0.018 0.943
C2 C3 #3 O4 1 41 32 0 117.523 2.834 -0.003 -0.012 0.503
O4 C3 #3 C2 32 41 1 0 117.523 2.834 0.007 0.045 0.943
O3 C3 #3 O4 32 41 32 0 126.511 -4.089 0.013 -0.088 0.652
O4 C3 #3 O3 32 41 32 0 126.511 -4.089 0.007 -0.045 0.652
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2005
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O2 #5 1 41 32 32 -7.957 0.247 0.178
C2 C1 O2 O1 #4 1 41 32 32 8.116 0.257 0.178
O1 C1 O2 C2 #2 32 41 32 1 -8.960 0.313 0.178
C2 C3 O3 O4 #7 1 41 32 32 -7.956 0.247 0.178
C2 C3 O4 O3 #6 1 41 32 32 8.114 0.257 0.178
O3 C3 O4 C2 #2 32 41 32 1 -8.960 0.313 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.6345
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 O3 41 1 41 32 0 120.868 0.442 0.000 0.600 0.000
C1 C2 #2 C3 #3 O4 41 1 41 32 0 -68.111 0.517 0.000 0.600 0.000
C3 C2 #2 C1 #1 O1 41 1 41 32 0 120.866 0.442 0.000 0.600 0.000
C3 C2 #2 C1 #1 O2 41 1 41 32 0 -68.115 0.517 0.000 0.600 0.000
O1 C1 #1 C2 #2 H21 32 41 1 5 0 0.269 -0.106 0.000 0.000 -0.106
O1 C1 #1 C2 #2 H22 32 41 1 5 0 -117.297 -0.105 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H21 32 41 1 5 0 171.288 -0.005 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H22 32 41 1 5 0 53.722 -0.003 0.000 0.000 -0.106
O3 C3 #3 C2 #2 H21 32 41 1 5 0 -117.302 -0.105 0.000 0.000 -0.106
O3 C3 #3 C2 #2 H22 32 41 1 5 0 0.268 -0.106 0.000 0.000 -0.106
O4 C3 #3 C2 #2 H21 32 41 1 5 0 53.719 -0.003 0.000 0.000 -0.106
O4 C3 #3 C2 #2 H22 32 41 1 5 0 171.289 -0.005 0.000 0.000 -0.106
TOTAL TORSION STRAIN ENERGY = 1.4779
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.093 3.044 7.685 -4.641 28.571 1.478
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 C3 #3 3.408 -0.004 0.285 -0.289 -58.726 3.823 0.068
O2 #5 C3 #3 2.986 0.600 1.278 -0.679 -66.900 3.823 0.068
O3 #6 C1 #1 3.408 -0.004 0.285 -0.289 -58.727 3.823 0.068
O3 #6 O2 #5 3.601 -0.076 0.082 -0.158 73.676 3.620 0.076
O4 #7 C1 #1 2.986 0.600 1.278 -0.679 -66.901 3.823 0.068
O4 #7 O1 #4 3.601 -0.076 0.082 -0.158 73.676 3.620 0.076
O4 #7 O2 #5 3.617 -0.076 0.077 -0.153 73.345 3.620 0.076
H21 #8 O1 #4 2.445 0.808 1.355 -0.547 0.000 3.368 0.034
H21 #8 O2 #5 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034
H21 #8 O3 #6 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034
H21 #8 O4 #7 2.635 0.295 0.633 -0.339 0.000 3.368 0.034
H22 #9 O1 #4 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034
H22 #9 O2 #5 2.635 0.295 0.633 -0.339 0.000 3.368 0.034
H22 #9 O3 #6 2.444 0.808 1.355 -0.547 0.000 3.368 0.034
H22 #9 O4 #7 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 981051406
New Structure Name/Conformational Index: CEFMEN
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 9
SUBRING 1 has 6 PI electrons
RING 3 HAS 1 SUBRINGS
PI PAIR ON SP2-N 14
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 STHI S3 #3 S O1 #4 O=CN
O2 #5 O=CO O3 #6 OC=O O4 #7 O=CN O5 #8 OR
N1 #9 NC=O N2 #10 NC=O N3 #11 N=C N4 #12 N5B
N5 #13 NC=N N6 #14 NPYL N7 #15 N5A N8 #16 N5B
N9 #17 N5B C1 #18 CR C2 #19 C=C C3 #20 C=C
C4 #21 CR4R C5 #22 CR4R C6 #23 C=ON C7 #24 COO
C8 #25 C=ON C9 #26 C=N C10 #27 CR C11 #28 C5B
C12 #29 C5A C13 #30 C5A C14 #31 CR C15 #32 C5A
C16 #33 CR H11 #34 HC H12 #35 HC H31 #36 HOCO
H41 #37 HC H51 #38 HC H21 #39 HNCO H103 #40 HC
H121 #41 HC H510 #42 HNCN H520 #43 HNCN H141 #44 HC
H142 #45 HC H1 #46 HC H2 #47 HC H4 #48 HC
H5 #49 HC H6 #50 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 44 S3 #3 15 O1 #4 7
O2 #5 7 O3 #6 6 O4 #7 7 O5 #8 6
N1 #9 10 N2 #10 10 N3 #11 9 N4 #12 66
N5 #13 40 N6 #14 39 N7 #15 65 N8 #16 66
N9 #17 66 C1 #18 1 C2 #19 2 C3 #20 2
C4 #21 20 C5 #22 20 C6 #23 3 C7 #24 3
C8 #25 3 C9 #26 3 C10 #27 1 C11 #28 64
C12 #29 63 C13 #30 63 C14 #31 1 C15 #32 63
C16 #33 1 H11 #34 5 H12 #35 5 H31 #36 24
H41 #37 5 H51 #38 5 H21 #39 28 H103 #40 5
H121 #41 5 H510 #42 28 H520 #43 28 H141 #44 5
H142 #45 5 H1 #46 5 H2 #47 5 H4 #48 5
H5 #49 5 H6 #50 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000
O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000
N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000
N9 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000
C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000
C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000
C12 #29 0.000 C13 #30 0.000 C14 #31 0.000 C15 #32 0.000
C16 #33 0.000 H11 #34 0.000 H12 #35 0.000 H31 #36 0.000
H41 #37 0.000 H51 #38 0.000 H21 #39 0.000 H103 #40 0.000
H121 #41 0.000 H510 #42 0.000 H520 #43 0.000 H141 #44 0.000
H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000
H5 #49 0.000 H6 #50 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.447 S2 #2 -0.080 S3 #3 -0.286 O1 #4 -0.570
O2 #5 -0.570 O3 #6 -0.650 O4 #7 -0.570 O5 #8 -0.217
N1 #9 -0.394 N2 #10 -0.655 N3 #11 -0.513 N4 #12 -0.565
N5 #13 -0.884 N6 #14 0.314 N7 #15 -0.418 N8 #16 0.000
N9 #17 -0.338 C1 #18 0.368 C2 #19 -0.276 C3 #20 0.123
C4 #21 0.442 C5 #22 0.278 C6 #23 0.577 C7 #24 0.706
C8 #25 0.630 C9 #26 0.536 C10 #27 0.280 C11 #28 0.141
C12 #29 -0.110 C13 #30 0.462 C14 #31 0.368 C15 #32 0.242
C16 #33 0.256 H11 #34 0.000 H12 #35 0.000 H31 #36 0.500
H41 #37 0.000 H51 #38 0.000 H21 #39 0.370 H103 #40 0.000
H121 #41 0.150 H510 #42 0.400 H520 #43 0.400 H141 #44 0.000
H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000
H5 #49 0.000 H6 #50 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 33.08430
Bond Stretching 4.08445
Angle Bending 27.27323
Out-of-Plane Bending -1.40284
Stretch-Bend 0.25966
Bond Torsion
Rotatable Bonds 9.25490
Ring Bonds 6.67907
Total Torsion 15.93397
Nonbonded
vdW Repulsion 85.59226
vdW Attraction -56.32363
Net vdW 29.26863
Electrostatic -42.33281
RMS gradient = 4.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #18 15 1 0 1.815 1.805 0.010 0.021 2.893
S1 #1 C4 #21 15 20 0 1.817 1.822 -0.005 0.005 2.757
S2 #2 C12 #29 44 63 0 1.714 1.717 -0.003 0.003 3.589
S2 #2 C13 #30 44 63 0 1.713 1.717 -0.004 0.005 3.589
S3 #3 C14 #31 15 1 0 1.823 1.805 0.018 0.067 2.893
S3 #3 C15 #32 15 63 0 1.725 1.733 -0.008 0.019 3.724
O1 #4 C6 #23 7 3 0 1.209 1.222 -0.013 0.170 12.950
O2 #5 C7 #24 7 3 0 1.217 1.222 -0.005 0.021 12.950
O3 #6 C7 #24 6 3 0 1.347 1.355 -0.008 0.029 5.801
O3 #6 H31 #36 6 24 0 0.981 0.981 0.000 0.000 7.403
O4 #7 C8 #25 7 3 0 1.223 1.222 0.001 0.001 12.950
O5 #8 N3 #11 6 9 0 1.400 1.395 0.005 0.009 4.491
O5 #8 C10 #27 6 1 0 1.424 1.418 0.006 0.011 5.047
N1 #9 C3 #20 10 2 0 1.367 1.362 0.005 0.011 6.329
N1 #9 C4 #21 10 20 0 1.451 1.456 -0.005 0.009 4.240
N1 #9 C6 #23 10 3 0 1.356 1.369 -0.013 0.072 5.829
N2 #10 C5 #22 10 20 0 1.484 1.456 0.028 0.219 4.240
N2 #10 C8 #25 10 3 0 1.379 1.369 0.010 0.039 5.829
N2 #10 H21 #39 10 28 0 1.019 1.015 0.004 0.006 6.663
N3 #11 C9 #26 9 3 0 1.305 1.290 0.015 0.166 10.077
N4 #12 C11 #28 66 64 0 1.399 1.369 0.030 0.264 4.456
N4 #12 C13 #30 66 63 0 1.307 1.313 -0.006 0.019 8.326
N5 #13 C13 #30 40 63 0 1.343 1.348 -0.005 0.014 6.733
N5 #13 H510 #42 40 28 0 1.014 1.018 -0.004 0.006 6.576
N5 #13 H520 #43 40 28 0 1.012 1.018 -0.006 0.016 6.576
N6 #14 N7 #15 39 65 0 1.344 1.339 0.005 0.011 5.513
N6 #14 C15 #32 39 63 0 1.364 1.364 0.000 0.000 6.301
N6 #14 C16 #33 39 1 0 1.435 1.445 -0.010 0.041 6.114
N7 #15 N8 #16 65 66 0 1.327 1.323 0.004 0.008 7.243
N8 #16 N9 #17 66 66 0 1.375 1.368 0.007 0.014 3.874
N9 #17 C15 #32 66 63 0 1.312 1.313 -0.001 0.001 8.326
C1 #18 C2 #19 1 2 0 1.517 1.482 0.035 0.367 4.539
C1 #18 H11 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #18 H12 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #19 C3 #20 2 2 0 1.357 1.333 0.024 0.361 9.505
C2 #19 C14 #31 2 1 0 1.518 1.482 0.036 0.398 4.539
C3 #20 C7 #24 2 3 1 1.492 1.468 0.024 0.178 4.565
C4 #21 C5 #22 20 20 0 1.561 1.526 0.035 0.302 3.663
C4 #21 H41 #37 20 5 0 1.096 1.093 0.003 0.003 4.852
C5 #22 C6 #23 20 3 0 1.555 1.530 0.025 0.143 3.298
C5 #22 H51 #38 20 5 0 1.098 1.093 0.005 0.010 4.852
C8 #25 C9 #26 3 3 1 1.532 1.489 0.043 0.547 4.418
C9 #26 C11 #28 3 64 1 1.467 1.431 0.036 0.462 5.288
C10 #27 H103 #40 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #27 H1 #46 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #27 H2 #47 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #28 C12 #29 64 63 0 1.385 1.377 0.008 0.030 7.118
C12 #29 H121 #41 63 5 0 1.081 1.080 0.001 0.000 5.531
C14 #31 H141 #44 1 5 0 1.092 1.093 -0.001 0.000 4.766
C14 #31 H142 #45 1 5 0 1.096 1.093 0.003 0.003 4.766
C16 #33 H4 #48 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #33 H5 #49 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #33 H6 #50 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.0845
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C4 1 15 20 0 93.179 94.913 -1.734 0.091 1.366
C12 S2 #2 C13 63 44 63 0 89.708 88.495 1.213 0.063 1.962
C14 S3 #3 C15 1 15 63 0 101.684 98.330 3.354 0.314 1.304
C7 O3 #6 H31 3 6 24 0 102.402 111.948 -9.546 1.242 0.583
N3 O5 #8 C10 9 6 1 0 108.385 106.496 1.889 0.126 1.628
C3 N1 #9 C4 2 10 20 0 125.470 111.544 13.926 4.345 1.132
C3 N1 #9 C6 2 10 3 0 130.389 120.703 9.686 1.918 1.000
C4 N1 #9 C6 20 10 3 4 96.713 93.349 3.364 0.332 1.371
C5 N2 #10 C8 20 10 3 0 121.395 122.540 -1.145 0.027 0.936
C5 N2 #10 H21 20 10 28 0 120.805 123.394 -2.589 0.083 0.555
C8 N2 #10 H21 3 10 28 0 115.994 120.277 -4.283 0.238 0.575
O5 N3 #11 C9 6 9 3 0 112.906 106.872 6.034 1.207 1.579
C11 N4 #12 C13 64 66 63 0 110.980 103.779 7.201 1.302 1.206
C13 N5 #13 H510 63 40 28 0 114.613 116.188 -1.575 0.037 0.670
C13 N5 #13 H520 63 40 28 0 117.329 116.188 1.141 0.019 0.670
H510 N5 #13 H520 28 40 28 0 113.801 109.160 4.641 0.256 0.560
N7 N6 #14 C15 65 39 63 0 109.406 112.087 -2.681 0.206 1.284
N7 N6 #14 C16 65 39 1 0 120.683 118.049 2.634 0.166 1.111
C15 N6 #14 C16 63 39 1 0 129.911 123.380 6.531 0.762 0.854
N6 N7 #15 N8 39 65 66 0 105.128 106.360 -1.232 0.053 1.589
N7 N8 #16 N9 65 66 66 0 111.077 111.306 -0.229 0.002 1.932
N8 N9 #17 C15 66 66 63 0 105.845 106.735 -0.890 0.025 1.406
S1 C1 #18 C2 15 1 2 0 112.870 109.560 3.310 0.253 1.078
S1 C1 #18 H11 15 1 5 0 105.892 109.609 -3.717 0.179 0.576
S1 C1 #18 H12 15 1 5 0 109.242 109.609 -0.367 0.002 0.576
C2 C1 #18 H11 2 1 5 0 110.182 110.292 -0.110 0.000 0.632
C2 C1 #18 H12 2 1 5 0 110.464 110.292 0.172 0.000 0.632
H11 C1 #18 H12 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
C1 C2 #19 C3 1 2 2 0 122.223 122.141 0.082 0.000 0.672
C1 C2 #19 C14 1 2 1 0 114.380 118.043 -3.663 0.227 0.752
C3 C2 #19 C14 2 2 1 0 123.317 122.141 1.176 0.020 0.672
N1 C3 #20 C2 10 2 2 0 121.783 120.828 0.955 0.020 1.003
N1 C3 #20 C7 10 2 3 1 115.481 115.698 -0.217 0.001 1.039
C2 C3 #20 C7 2 2 3 1 122.736 111.297 11.439 1.438 0.545
S1 C4 #21 N1 15 20 10 0 108.602 109.525 -0.923 0.022 1.170
S1 C4 #21 C5 15 20 20 0 117.927 109.793 8.134 1.447 1.058
S1 C4 #21 H41 15 20 5 0 114.190 114.339 -0.149 0.000 0.562
N1 C4 #21 C5 10 20 20 4 86.975 87.497 -0.522 0.009 1.468
N1 C4 #21 H41 10 20 5 0 112.758 112.010 0.748 0.008 0.663
C5 C4 #21 H41 20 20 5 0 113.185 113.940 -0.755 0.007 0.564
N2 C5 #22 C4 10 20 20 0 118.930 113.170 5.760 0.720 1.032
N2 C5 #22 C6 10 20 3 0 116.019 113.988 2.031 0.091 1.016
N2 C5 #22 H51 10 20 5 0 110.318 112.010 -1.692 0.042 0.663
C4 C5 #22 C6 20 20 3 4 84.658 88.961 -4.303 0.637 1.524
C4 C5 #22 H51 20 20 5 0 113.453 113.940 -0.487 0.003 0.564
C6 C5 #22 H51 3 20 5 0 111.284 112.989 -1.705 0.040 0.624
O1 C6 #23 N1 7 3 10 0 133.188 127.152 6.036 0.694 0.907
O1 C6 #23 C5 7 3 20 0 135.925 129.492 6.433 0.618 0.713
N1 C6 #23 C5 10 3 20 4 90.611 92.724 -2.113 0.133 1.338
O2 C7 #24 O3 7 3 6 0 121.517 124.425 -2.908 0.218 1.155
O2 C7 #24 C3 7 3 2 1 126.239 122.623 3.616 0.261 0.936
O3 C7 #24 C3 6 3 2 1 112.137 106.510 5.627 0.622 0.932
O4 C8 #25 N2 7 3 10 0 123.975 127.152 -3.177 0.205 0.907
O4 C8 #25 C9 7 3 3 1 120.981 117.024 3.957 0.307 0.919
N2 C8 #25 C9 10 3 3 1 114.983 110.421 4.562 0.499 1.129
N3 C9 #26 C8 9 3 3 1 122.655 115.704 6.951 1.058 1.050
N3 C9 #26 C11 9 3 64 1 117.231 117.060 0.171 0.001 1.053
C8 C9 #26 C11 3 3 64 2 120.092 118.840 1.252 0.030 0.880
O5 C10 #27 H103 6 1 5 0 110.235 108.577 1.658 0.046 0.781
O5 C10 #27 H1 6 1 5 0 108.387 108.577 -0.190 0.001 0.781
O5 C10 #27 H2 6 1 5 0 110.228 108.577 1.651 0.046 0.781
H103 C10 #27 H1 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H103 C10 #27 H2 5 1 5 0 110.252 108.836 1.416 0.022 0.516
H1 C10 #27 H2 5 1 5 0 108.843 108.836 0.007 0.000 0.516
N4 C11 #28 C9 66 64 3 1 121.232 121.821 -0.589 0.007 0.949
N4 C11 #28 C12 66 64 63 0 113.379 111.621 1.758 0.069 1.038
C9 C11 #28 C12 3 64 63 1 125.385 124.890 0.495 0.004 0.828
S2 C12 #29 C11 44 63 64 0 110.552 108.480 2.072 0.079 0.853
S2 C12 #29 H121 44 63 5 0 120.254 126.141 -5.887 0.311 0.393
C11 C12 #29 H121 64 63 5 0 129.192 131.721 -2.529 0.082 0.577
S2 C13 #30 N4 44 63 66 0 115.368 114.516 0.852 0.014 0.854
S2 C13 #30 N5 44 63 40 0 121.583 125.881 -4.298 0.393 0.943
N4 C13 #30 N5 66 63 40 0 123.040 130.926 -7.886 1.352 0.940
S3 C14 #31 C2 15 1 2 0 112.715 109.560 3.155 0.230 1.078
S3 C14 #31 H141 15 1 5 0 106.906 109.609 -2.703 0.094 0.576
S3 C14 #31 H142 15 1 5 0 107.580 109.609 -2.029 0.053 0.576
C2 C14 #31 H141 2 1 5 0 114.000 110.292 3.708 0.186 0.632
C2 C14 #31 H142 2 1 5 0 108.658 110.292 -1.634 0.037 0.632
H141 C14 #31 H142 5 1 5 0 106.632 108.836 -2.204 0.056 0.516
S3 C15 #32 N6 15 63 39 0 123.904 117.958 5.946 0.790 1.064
S3 C15 #32 N9 15 63 66 0 127.551 124.490 3.061 0.193 0.962
N6 C15 #32 N9 39 63 66 0 108.543 110.865 -2.322 0.122 1.012
N6 C16 #33 H4 39 1 5 0 108.716 106.299 2.417 0.102 0.811
N6 C16 #33 H5 39 1 5 0 108.759 106.299 2.460 0.106 0.811
N6 C16 #33 H6 39 1 5 0 109.622 106.299 3.323 0.192 0.811
H4 C16 #33 H5 5 1 5 0 110.712 108.836 1.876 0.039 0.516
H4 C16 #33 H6 5 1 5 0 109.526 108.836 0.690 0.005 0.516
H5 C16 #33 H6 5 1 5 0 109.485 108.836 0.649 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 27.2732
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C4 1 15 20 0 93.179 -1.734 0.010 -0.013 0.300
C4 S1 #1 C1 20 15 1 0 93.179 -1.734 -0.005 0.007 0.300
C12 S2 #2 C13 63 44 63 0 89.708 1.213 -0.003 -0.006 0.591
C13 S2 #2 C12 63 44 63 0 89.708 1.213 -0.004 -0.008 0.591
C14 S3 #3 C15 1 15 63 0 101.684 3.354 0.018 0.046 0.300
C15 S3 #3 C14 63 15 1 0 101.684 3.354 -0.008 -0.021 0.300
C7 O3 #6 H31 3 6 24 0 102.402 -9.546 -0.008 0.042 0.215
H31 O3 #6 C7 24 6 3 0 102.402 -9.546 0.000 0.000 0.064
N3 O5 #8 C10 9 6 1 0 108.385 1.889 0.005 0.008 0.300
C10 O5 #8 N3 1 6 9 0 108.385 1.889 0.006 0.008 0.300
C3 N1 #9 C4 2 10 20 0 125.470 13.926 0.005 0.051 0.300
C4 N1 #9 C3 20 10 2 0 125.470 13.926 -0.005 -0.055 0.300
C3 N1 #9 C6 2 10 3 0 130.389 9.686 0.005 0.036 0.300
C6 N1 #9 C3 3 10 2 0 130.389 9.686 -0.013 -0.095 0.300
C4 N1 #9 C6 20 10 3 4 96.713 3.364 -0.005 -0.013 0.300
C6 N1 #9 C4 3 10 20 4 96.713 3.364 -0.013 -0.033 0.300
C5 N2 #10 C8 20 10 3 0 121.395 -1.145 0.028 -0.024 0.300
C8 N2 #10 C5 3 10 20 0 121.395 -1.145 0.010 -0.008 0.300
C5 N2 #10 H21 20 10 28 0 120.805 -2.589 0.028 -0.054 0.300
H21 N2 #10 C5 28 10 20 0 120.805 -2.589 0.004 -0.002 0.100
C8 N2 #10 H21 3 10 28 0 115.994 -4.283 0.010 -0.014 0.137
H21 N2 #10 C8 28 10 3 0 115.994 -4.283 0.004 -0.003 0.066
O5 N3 #11 C9 6 9 3 0 112.906 6.034 0.005 0.024 0.300
C9 N3 #11 O5 3 9 6 0 112.906 6.034 0.015 0.070 0.300
C11 N4 #12 C13 64 66 63 0 110.980 7.201 0.030 -0.092 -0.173
C13 N4 #12 C11 63 66 64 0 110.980 7.201 -0.006 -0.022 0.213
C13 N5 #13 H510 63 40 28 0 114.613 -1.575 -0.005 0.006 0.300
H510 N5 #13 C13 28 40 63 0 114.613 -1.575 -0.004 0.001 0.100
C13 N5 #13 H520 63 40 28 0 117.329 1.141 -0.005 -0.005 0.300
H520 N5 #13 C13 28 40 63 0 117.329 1.141 -0.006 -0.002 0.100
H510 N5 #13 H520 28 40 28 0 113.801 4.641 -0.004 -0.004 0.094
H520 N5 #13 H510 28 40 28 0 113.801 4.641 -0.006 -0.006 0.094
N7 N6 #14 C15 65 39 63 0 109.406 -2.681 0.005 -0.018 0.506
C15 N6 #14 N7 63 39 65 0 109.406 -2.681 0.000 0.000 0.741
N7 N6 #14 C16 65 39 1 0 120.683 2.634 0.005 0.011 0.300
C16 N6 #14 N7 1 39 65 0 120.683 2.634 -0.010 -0.019 0.300
C15 N6 #14 C16 63 39 1 0 129.911 6.531 0.000 0.001 0.500
C16 N6 #14 C15 1 39 63 0 129.911 6.531 -0.010 -0.049 0.313
N6 N7 #15 N8 39 65 66 0 105.128 -1.232 0.005 -0.007 0.397
N8 N7 #15 N6 66 65 39 0 105.128 -1.232 0.004 -0.003 0.258
N7 N8 #16 N9 65 66 66 0 111.077 -0.229 0.004 0.000 0.199
N9 N8 #16 N7 66 66 65 0 111.077 -0.229 0.007 0.000 0.101
N8 N9 #17 C15 66 66 63 0 105.845 -0.890 0.007 -0.001 0.077
C15 N9 #17 N8 63 66 66 0 105.845 -0.890 -0.001 0.001 0.234
S1 C1 #18 C2 15 1 2 0 112.870 3.310 0.010 0.042 0.500
C2 C1 #18 S1 2 1 15 0 112.870 3.310 0.035 0.086 0.300
S1 C1 #18 H11 15 1 5 0 105.892 -3.717 0.010 -0.024 0.255
H11 C1 #18 S1 5 1 15 0 105.892 -3.717 0.002 0.000 0.018
S1 C1 #18 H12 15 1 5 0 109.242 -0.367 0.010 -0.002 0.255
H12 C1 #18 S1 5 1 15 0 109.242 -0.367 0.002 0.000 0.018
C2 C1 #18 H11 2 1 5 0 110.182 -0.110 0.035 -0.002 0.234
H11 C1 #18 C2 5 1 2 0 110.182 -0.110 0.002 0.000 0.088
C2 C1 #18 H12 2 1 5 0 110.464 0.172 0.035 0.003 0.234
H12 C1 #18 C2 5 1 2 0 110.464 0.172 0.002 0.000 0.088
H11 C1 #18 H12 5 1 5 0 107.987 -0.849 0.002 -0.001 0.115
H12 C1 #18 H11 5 1 5 0 107.987 -0.849 0.002 -0.001 0.115
C1 C2 #19 C3 1 2 2 0 122.223 0.082 0.035 0.001 0.203
C3 C2 #19 C1 2 2 1 0 122.223 0.082 0.024 0.001 0.207
C1 C2 #19 C14 1 2 1 0 114.380 -3.663 0.035 -0.080 0.250
C14 C2 #19 C1 1 2 1 0 114.380 -3.663 0.036 -0.083 0.250
C3 C2 #19 C14 2 2 1 0 123.317 1.176 0.024 0.014 0.207
C14 C2 #19 C3 1 2 2 0 123.317 1.176 0.036 0.022 0.203
N1 C3 #20 C2 10 2 2 0 121.783 0.955 0.005 0.004 0.300
C2 C3 #20 N1 2 2 10 0 121.783 0.955 0.024 0.017 0.300
N1 C3 #20 C7 10 2 3 1 115.481 -0.217 0.005 -0.001 0.300
C7 C3 #20 N1 3 2 10 1 115.481 -0.217 0.024 -0.004 0.300
C2 C3 #20 C7 2 2 3 2 122.736 11.439 0.024 0.105 0.155
C7 C3 #20 C2 3 2 2 2 122.736 11.439 0.024 0.077 0.112
S1 C4 #21 N1 15 20 10 0 108.602 -0.923 -0.005 0.006 0.500
N1 C4 #21 S1 10 20 15 0 108.602 -0.923 -0.005 0.004 0.300
S1 C4 #21 C5 15 20 20 0 117.927 8.134 -0.005 -0.051 0.500
C5 C4 #21 S1 20 20 15 0 117.927 8.134 0.035 0.215 0.300
S1 C4 #21 H41 15 20 5 0 114.190 -0.149 -0.005 0.001 0.350
H41 C4 #21 S1 5 20 15 0 114.190 -0.149 0.003 0.000 0.050
N1 C4 #21 C5 10 20 20 4 86.975 -0.522 -0.005 0.002 0.300
C5 C4 #21 N1 20 20 10 4 86.975 -0.522 0.035 -0.014 0.300
N1 C4 #21 H41 10 20 5 0 112.758 0.748 -0.005 -0.003 0.300
H41 C4 #21 N1 5 20 10 0 112.758 0.748 0.003 0.001 0.100
C5 C4 #21 H41 20 20 5 0 113.185 -0.755 0.035 -0.005 0.079
H41 C4 #21 C5 5 20 20 0 113.185 -0.755 0.003 -0.001 0.101
N2 C5 #22 C4 10 20 20 0 118.930 5.760 0.028 0.120 0.300
C4 C5 #22 N2 20 20 10 0 118.930 5.760 0.035 0.152 0.300
N2 C5 #22 C6 10 20 3 0 116.019 2.031 0.028 0.042 0.300
C6 C5 #22 N2 3 20 10 0 116.019 2.031 0.025 0.039 0.300
N2 C5 #22 H51 10 20 5 0 110.318 -1.692 0.028 -0.035 0.300
H51 C5 #22 N2 5 20 10 0 110.318 -1.692 0.005 -0.002 0.100
C4 C5 #22 C6 20 20 3 4 84.658 -4.303 0.035 -0.165 0.437
C6 C5 #22 C4 3 20 20 4 84.658 -4.303 0.025 -0.165 0.607
C4 C5 #22 H51 20 20 5 0 113.453 -0.487 0.035 -0.003 0.079
H51 C5 #22 C4 5 20 20 0 113.453 -0.487 0.005 -0.001 0.101
C6 C5 #22 H51 3 20 5 0 111.284 -1.705 0.025 0.005 -0.049
H51 C5 #22 C6 5 20 3 0 111.284 -1.705 0.005 -0.004 0.171
O1 C6 #23 N1 7 3 10 0 133.188 6.036 -0.013 -0.156 0.771
N1 C6 #23 O1 10 3 7 0 133.188 6.036 -0.013 -0.069 0.353
O1 C6 #23 C5 7 3 20 0 135.925 6.433 -0.013 -0.186 0.865
C5 C6 #23 O1 20 3 7 0 135.925 6.433 0.025 -0.074 -0.181
N1 C6 #23 C5 10 3 20 4 90.611 -2.113 -0.013 0.021 0.300
C5 C6 #23 N1 20 3 10 4 90.611 -2.113 0.025 -0.040 0.300
O2 C7 #24 O3 7 3 6 0 121.517 -2.908 -0.005 0.020 0.578
O3 C7 #24 O2 6 3 7 0 121.517 -2.908 -0.008 0.030 0.494
O2 C7 #24 C3 7 3 2 1 126.239 3.616 -0.005 -0.034 0.794
C3 C7 #24 O2 2 3 7 1 126.239 3.616 0.024 0.046 0.214
O3 C7 #24 C3 6 3 2 1 112.137 5.627 -0.008 -0.055 0.473
C3 C7 #24 O3 2 3 6 1 112.137 5.627 0.024 0.145 0.429
O4 C8 #25 N2 7 3 10 0 123.975 -3.177 0.001 -0.007 0.771
N2 C8 #25 O4 10 3 7 0 123.975 -3.177 0.010 -0.027 0.353
O4 C8 #25 C9 7 3 3 1 120.981 3.957 0.001 0.010 0.866
C9 C8 #25 O4 3 3 7 1 120.981 3.957 0.043 -0.040 -0.093
N2 C8 #25 C9 10 3 3 1 114.983 4.562 0.010 0.033 0.300
C9 C8 #25 N2 3 3 10 1 114.983 4.562 0.043 0.149 0.300
N3 C9 #26 C8 9 3 3 1 122.655 6.951 0.015 0.080 0.300
C8 C9 #26 N3 3 3 9 1 122.655 6.951 0.043 0.227 0.300
N3 C9 #26 C11 9 3 64 2 117.231 0.171 0.015 0.002 0.300
C11 C9 #26 N3 64 3 9 2 117.231 0.171 0.036 0.005 0.300
C8 C9 #26 C11 3 3 64 3 120.092 1.252 0.043 0.041 0.300
C11 C9 #26 C8 64 3 3 3 120.092 1.252 0.036 0.034 0.300
O5 C10 #27 H103 6 1 5 0 110.235 1.658 0.006 0.010 0.436
H103 C10 #27 O5 5 1 6 0 110.235 1.658 0.001 0.000 0.013
O5 C10 #27 H1 6 1 5 0 108.387 -0.190 0.006 -0.001 0.436
H1 C10 #27 O5 5 1 6 0 108.387 -0.190 0.000 0.000 0.013
O5 C10 #27 H2 6 1 5 0 110.228 1.651 0.006 0.010 0.436
H2 C10 #27 O5 5 1 6 0 110.228 1.651 0.001 0.000 0.013
H103 C10 #27 H1 5 1 5 0 108.849 0.013 0.001 0.000 0.115
H1 C10 #27 H103 5 1 5 0 108.849 0.013 0.000 0.000 0.115
H103 C10 #27 H2 5 1 5 0 110.252 1.416 0.001 0.001 0.115
H2 C10 #27 H103 5 1 5 0 110.252 1.416 0.001 0.001 0.115
H1 C10 #27 H2 5 1 5 0 108.843 0.007 0.000 0.000 0.115
H2 C10 #27 H1 5 1 5 0 108.843 0.007 0.001 0.000 0.115
N4 C11 #28 C9 66 64 3 1 121.232 -0.589 0.030 -0.013 0.300
C9 C11 #28 N4 3 64 66 1 121.232 -0.589 0.036 -0.016 0.300
N4 C11 #28 C12 66 64 63 0 113.379 1.758 0.030 0.010 0.078
C12 C11 #28 N4 63 64 66 0 113.379 1.758 0.008 0.006 0.171
C9 C11 #28 C12 3 64 63 1 125.385 0.495 0.036 0.013 0.300
C12 C11 #28 C9 63 64 3 1 125.385 0.495 0.008 0.003 0.300
S2 C12 #29 C11 44 63 64 0 110.552 2.072 -0.003 -0.010 0.581
C11 C12 #29 S2 64 63 44 0 110.552 2.072 0.008 0.017 0.426
S2 C12 #29 H121 44 63 5 0 120.254 -5.887 -0.003 0.022 0.446
H121 C12 #29 S2 5 63 44 0 120.254 -5.887 0.001 0.000 -0.015
C11 C12 #29 H121 64 63 5 0 129.192 -2.529 0.008 -0.018 0.370
H121 C12 #29 C11 5 63 64 0 129.192 -2.529 0.001 0.000 0.055
S2 C13 #30 N4 44 63 66 0 115.368 0.852 -0.004 -0.005 0.542
N4 C13 #30 S2 66 63 44 0 115.368 0.852 -0.006 -0.004 0.365
S2 C13 #30 N5 44 63 40 0 121.583 -4.298 -0.004 0.023 0.500
N5 C13 #30 S2 40 63 44 0 121.583 -4.298 -0.005 0.017 0.300
N4 C13 #30 N5 66 63 40 0 123.040 -7.886 -0.006 0.034 0.300
N5 C13 #30 N4 40 63 66 0 123.040 -7.886 -0.005 0.032 0.300
S3 C14 #31 C2 15 1 2 0 112.715 3.155 0.018 0.073 0.500
C2 C14 #31 S3 2 1 15 0 112.715 3.155 0.036 0.086 0.300
S3 C14 #31 H141 15 1 5 0 106.906 -2.703 0.018 -0.032 0.255
H141 C14 #31 S3 5 1 15 0 106.906 -2.703 -0.001 0.000 0.018
S3 C14 #31 H142 15 1 5 0 107.580 -2.029 0.018 -0.024 0.255
H142 C14 #31 S3 5 1 15 0 107.580 -2.029 0.003 0.000 0.018
C2 C14 #31 H141 2 1 5 0 114.000 3.708 0.036 0.079 0.234
H141 C14 #31 C2 5 1 2 0 114.000 3.708 -0.001 -0.001 0.088
C2 C14 #31 H142 2 1 5 0 108.658 -1.634 0.036 -0.035 0.234
H142 C14 #31 C2 5 1 2 0 108.658 -1.634 0.003 -0.001 0.088
H141 C14 #31 H142 5 1 5 0 106.632 -2.204 -0.001 0.001 0.115
H142 C14 #31 H141 5 1 5 0 106.632 -2.204 0.003 -0.002 0.115
S3 C15 #32 N6 15 63 39 0 123.904 5.946 -0.008 -0.062 0.500
N6 C15 #32 S3 39 63 15 0 123.904 5.946 0.000 0.000 0.300
S3 C15 #32 N9 15 63 66 0 127.551 3.061 -0.008 -0.032 0.500
N9 C15 #32 S3 66 63 15 0 127.551 3.061 -0.001 -0.003 0.300
N6 C15 #32 N9 39 63 66 0 108.543 -2.322 0.000 0.000 0.436
N9 C15 #32 N6 66 63 39 0 108.543 -2.322 -0.001 0.004 0.525
N6 C16 #33 H4 39 1 5 0 108.716 2.417 -0.010 -0.035 0.607
H4 C16 #33 N6 5 1 39 0 108.716 2.417 0.000 0.000 0.092
N6 C16 #33 H5 39 1 5 0 108.759 2.460 -0.010 -0.036 0.607
H5 C16 #33 N6 5 1 39 0 108.759 2.460 0.000 0.000 0.092
N6 C16 #33 H6 39 1 5 0 109.622 3.323 -0.010 -0.048 0.607
H6 C16 #33 N6 5 1 39 0 109.622 3.323 0.000 0.000 0.092
H4 C16 #33 H5 5 1 5 0 110.712 1.876 0.000 0.000 0.115
H5 C16 #33 H4 5 1 5 0 110.712 1.876 0.000 0.000 0.115
H4 C16 #33 H6 5 1 5 0 109.526 0.690 0.000 0.000 0.115
H6 C16 #33 H4 5 1 5 0 109.526 0.690 0.000 0.000 0.115
H5 C16 #33 H6 5 1 5 0 109.485 0.649 0.000 0.000 0.115
H6 C16 #33 H5 5 1 5 0 109.485 0.649 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2597
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C4 C6 #23 2 10 20 3 27.545 -0.333 -0.020
C3 N1 C6 C4 #21 2 10 3 20 -29.636 -0.385 -0.020
C4 N1 C6 C3 #20 20 10 3 2 22.286 -0.218 -0.020
C5 N2 C8 H21 #39 20 10 3 28 13.628 -0.081 -0.020
C5 N2 H21 C8 #25 20 10 28 3 -13.542 -0.080 -0.020
C8 N2 H21 C5 #22 3 10 28 20 12.929 -0.073 -0.020
C13 N5 H510 H520 #43 63 40 28 28 36.943 -0.209 -0.007
C13 N5 H520 H510 #42 63 40 28 28 -37.956 -0.221 -0.007
H510 N5 H520 C13 #30 28 40 28 63 36.669 -0.206 -0.007
N7 N6 C15 C16 #33 65 39 63 1 0.122 0.000 0.020
N7 N6 C16 C15 #32 65 39 1 63 -0.134 0.000 0.020
C15 N6 C16 N7 #15 63 39 1 65 0.150 0.000 0.020
C1 C2 C3 C14 #31 1 2 2 1 2.870 0.005 0.030
C1 C2 C14 C3 #20 1 2 1 2 -2.665 0.005 0.030
C3 C2 C14 C1 #18 2 2 1 1 2.905 0.006 0.030
N1 C3 C2 C7 #24 10 2 2 3 0.224 0.000 0.020
N1 C3 C7 C2 #19 10 2 3 2 -0.211 0.000 0.020
C2 C3 C7 N1 #9 2 2 3 10 0.226 0.000 0.020
O1 C6 N1 C5 #22 7 3 10 20 5.495 0.085 0.129
O1 C6 C5 N1 #9 7 3 20 10 -5.761 0.094 0.129
N1 C6 C5 O1 #4 10 3 20 7 4.004 0.045 0.129
O2 C7 O3 C3 #20 7 3 6 2 3.284 0.030 0.127
O2 C7 C3 O3 #6 7 3 2 6 -3.471 0.034 0.127
O3 C7 C3 O2 #5 6 3 2 7 3.022 0.025 0.127
O4 C8 N2 C9 #26 7 3 10 3 2.546 0.018 0.130
O4 C8 C9 N2 #10 7 3 3 10 -2.463 0.017 0.130
N2 C8 C9 O4 #7 10 3 3 7 2.329 0.015 0.130
N3 C9 C8 C11 #28 9 3 3 64 -1.527 0.007 0.130
N3 C9 C11 C8 #25 9 3 64 3 1.446 0.006 0.130
C8 C9 C11 N3 #11 3 3 64 9 -1.486 0.006 0.130
N4 C11 C9 C12 #29 66 64 3 63 -0.666 0.000 0.040
N4 C11 C12 C9 #26 66 64 63 3 0.621 0.000 0.040
C9 C11 C12 N4 #12 3 64 63 66 -0.699 0.000 0.040
S2 C12 C11 H121 #41 44 63 64 5 0.387 0.000 0.014
S2 C12 H121 C11 #28 44 63 5 64 -0.420 0.000 0.014
C11 C12 H121 S2 #2 64 63 5 44 0.468 0.000 0.014
S2 C13 N4 N5 #13 44 63 66 40 0.941 0.001 0.050
S2 C13 N5 N4 #12 44 63 40 66 -0.998 0.001 0.050
N4 C13 N5 S2 #2 66 63 40 44 1.014 0.001 0.050
S3 C15 N6 N9 #17 15 63 39 66 0.466 0.000 0.050
S3 C15 N9 N6 #14 15 63 66 39 -0.488 0.000 0.050
N6 C15 N9 S3 #3 39 63 66 15 0.408 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4028
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #18 C2 #19 C3 15 1 2 2 0 25.433 -0.402 0.000 0.000 -0.650
S1 C1 #18 C2 #19 C14 15 1 2 1 0 -151.416 0.000 0.000 0.000 0.000
S1 C4 #21 N1 #9 C3 15 20 10 2 0 -41.898 0.000 0.000 0.000 0.000
S1 C4 #21 N1 #9 C6 15 20 10 3 0 110.350 0.000 0.000 0.000 0.000
S1 C4 #21 C5 #22 N2 15 20 20 10 0 14.448 0.173 0.000 0.000 0.200
S1 C4 #21 C5 #22 C6 15 20 20 3 0 -102.405 0.160 0.000 0.000 0.200
S1 C4 #21 C5 #22 H51 15 20 20 5 0 146.688 0.117 0.000 0.000 0.200
S2 C12 #29 C11 #28 N4 44 63 64 66 0 0.275 0.000 0.000 7.000 0.000
S2 C12 #29 C11 #28 C9 44 63 64 3 0 179.514 0.001 0.000 7.000 0.000
S2 C13 #30 N4 #12 C11 44 63 66 64 0 1.258 0.003 0.000 7.000 0.000
S2 C13 #30 N5 #13 H510 44 63 40 28 0 161.894 0.348 0.000 3.600 0.000
S2 C13 #30 N5 #13 H520 44 63 40 28 0 24.467 0.618 0.000 3.600 0.000
S3 C14 #31 C2 #19 C1 15 1 2 1 0 -55.734 0.000 0.000 0.000 0.000
S3 C14 #31 C2 #19 C3 15 1 2 2 0 127.456 -0.626 0.000 0.000 -0.650
S3 C15 #32 N6 #14 N7 15 63 39 65 0 -179.190 0.001 0.000 4.000 0.000
S3 C15 #32 N6 #14 C16 15 63 39 1 0 0.651 0.001 0.000 4.000 0.000
S3 C15 #32 N9 #17 N8 15 63 66 66 0 179.294 0.001 0.000 7.000 0.000
O1 C6 #23 N1 #9 C3 7 3 10 2 0 -16.202 0.467 0.000 6.000 0.000
O1 C6 #23 N1 #9 C4 7 3 10 20 0 -166.341 0.335 0.000 6.000 0.000
O1 C6 #23 C5 #22 N2 7 3 20 10 0 47.005 0.259 0.000 0.400 0.400
O1 C6 #23 C5 #22 C4 7 3 20 20 0 166.675 0.000 0.000 0.000 0.000
O1 C6 #23 C5 #22 H51 7 3 20 5 0 -80.211 -0.033 0.000 0.000 -0.131
O2 C7 #24 O3 #6 H31 7 3 6 24 0 -2.812 1.618 1.662 6.152 -0.058
O2 C7 #24 C3 #20 N1 7 3 2 10 1 47.960 1.379 0.000 2.500 0.000
O2 C7 #24 C3 #20 C2 7 3 2 2 1 -131.789 1.160 0.362 1.978 0.000
O3 C7 #24 C3 #20 N1 6 3 2 10 1 -128.292 1.540 0.000 2.500 0.000
O3 C7 #24 C3 #20 C2 6 3 2 2 1 51.959 0.794 -0.143 1.466 0.000
O4 C8 #25 N2 #10 C5 7 3 10 20 0 3.170 0.018 0.000 6.000 0.000
O4 C8 #25 N2 #10 H21 7 3 10 28 0 167.974 0.188 1.435 4.975 -0.454
O4 C8 #25 C9 #26 N3 7 3 3 9 1 -131.233 0.339 0.000 0.600 0.000
O4 C8 #25 C9 #26 C11 7 3 3 64 1 50.532 0.358 0.000 0.600 0.000
O5 N3 #11 C9 #26 C8 6 9 3 3 0 2.389 0.028 0.000 16.000 0.000
O5 N3 #11 C9 #26 C11 6 9 3 64 0 -179.329 0.002 0.000 16.000 0.000
N1 C3 #20 C2 #19 C1 10 2 2 1 0 8.536 0.264 0.000 12.000 0.000
N1 C3 #20 C2 #19 C14 10 2 2 1 0 -174.898 0.095 0.000 12.000 0.000
N1 C4 #21 S1 #1 C1 10 20 15 1 0 60.296 0.000 0.000 0.000 0.336
N1 C4 #21 C5 #22 N2 10 20 20 10 0 123.931 0.198 0.000 0.000 0.200
N1 C4 #21 C5 #22 C6 10 20 20 3 4 7.077 0.000 0.000 0.000 0.000
N1 C4 #21 C5 #22 H51 10 20 20 5 0 -103.829 0.166 0.000 0.000 0.200
N1 C6 #23 C5 #22 N2 10 3 20 10 0 -127.233 -0.289 0.000 0.000 -0.300
N1 C6 #23 C5 #22 C4 10 3 20 20 4 -7.564 -0.288 0.000 0.000 -0.300
N1 C6 #23 C5 #22 H51 10 3 20 5 0 105.550 -0.259 0.000 0.000 -0.300
N2 C5 #22 C4 #21 H41 10 20 20 5 0 -122.567 0.199 0.000 0.000 0.200
N2 C8 #25 C9 #26 N3 10 3 3 9 1 51.484 0.367 0.000 0.600 0.000
N2 C8 #25 C9 #26 C11 10 3 3 64 1 -126.751 0.385 0.000 0.600 0.000
N3 O5 #8 C10 #27 H103 9 6 1 5 0 60.877 0.000 0.000 0.000 0.200
N3 O5 #8 C10 #27 H1 9 6 1 5 0 179.913 0.000 0.000 0.000 0.200
N3 O5 #8 C10 #27 H2 9 6 1 5 0 -61.060 0.000 0.000 0.000 0.200
N3 C9 #26 C11 #28 N4 9 3 64 66 1 -1.824 0.003 0.000 2.500 0.000
N3 C9 #26 C11 #28 C12 9 3 64 63 1 178.993 0.001 0.000 2.500 0.000
N4 C11 #28 C9 #26 C8 66 64 3 3 1 176.504 0.009 0.000 2.500 0.000
N4 C11 #28 C12 #29 H121 66 64 63 5 0 179.775 0.000 0.000 7.000 0.000
N4 C13 #30 S2 #2 C12 66 63 44 63 0 -0.949 0.002 0.000 7.000 0.000
N4 C13 #30 N5 #13 H510 66 63 40 28 0 -16.915 0.305 0.000 3.600 0.000
N4 C13 #30 N5 #13 H520 66 63 40 28 0 -154.342 0.675 0.000 3.600 0.000
N5 C13 #30 S2 #2 C12 40 63 44 63 0 -179.844 0.000 0.000 7.000 0.000
N5 C13 #30 N4 #12 C11 40 63 66 64 0 -179.865 0.000 0.000 7.000 0.000
N6 N7 #15 N8 #16 N9 39 65 66 66 0 0.189 0.000 0.000 7.000 0.000
N6 C15 #32 S3 #3 C14 39 63 15 1 0 -176.676 0.005 0.000 1.423 0.000
N6 C15 #32 N9 #17 N8 39 63 66 66 0 -0.191 0.000 0.000 7.000 0.000
N7 N6 #14 C15 #32 N9 65 39 63 66 0 0.318 0.000 0.000 4.000 0.000
N7 N6 #14 C16 #33 H4 65 39 1 5 0 118.621 0.000 0.000 0.000 0.000
N7 N6 #14 C16 #33 H5 65 39 1 5 0 -120.753 0.000 0.000 0.000 0.000
N7 N6 #14 C16 #33 H6 65 39 1 5 0 -1.077 0.000 0.000 0.000 0.000
N7 N8 #16 N9 #17 C15 65 66 66 63 0 0.000 0.000 0.000 7.000 0.000
N8 N7 #15 N6 #14 C15 66 65 39 63 0 -0.305 0.000 0.000 4.000 0.000
N8 N7 #15 N6 #14 C16 66 65 39 1 0 179.837 0.000 0.000 4.000 0.000
N9 C15 #32 S3 #3 C14 66 63 15 1 0 3.912 0.007 0.000 1.423 0.000
N9 C15 #32 N6 #14 C16 66 63 39 1 0 -179.841 0.000 0.000 4.000 0.000
C1 S1 #1 C4 #21 C5 1 15 20 20 0 156.922 0.108 0.000 0.000 0.336
C1 S1 #1 C4 #21 H41 1 15 20 5 0 -66.477 0.010 0.000 0.000 0.336
C1 C2 #19 C3 #20 C7 1 2 2 3 0 -171.730 0.248 0.000 12.000 0.000
C1 C2 #19 C14 #31 H141 1 2 1 5 0 -177.840 0.000 0.000 -0.184 0.220
C1 C2 #19 C14 #31 H142 1 2 1 5 0 63.406 -0.145 0.000 -0.184 0.220
C2 C1 #18 S1 #1 C4 2 1 15 20 0 -54.078 0.010 0.000 0.000 0.400
C2 C3 #20 N1 #9 C4 2 2 10 20 0 0.979 0.002 0.000 6.000 0.000
C2 C3 #20 N1 #9 C6 2 2 10 3 0 -141.637 2.311 0.000 6.000 0.000
C2 C14 #31 S3 #3 C15 2 1 15 63 0 -73.435 0.047 0.000 0.000 0.400
C3 N1 #9 C4 #21 C5 2 10 20 20 0 -160.392 0.000 0.000 0.000 0.000
C3 N1 #9 C4 #21 H41 2 10 20 5 0 85.694 0.000 0.000 0.000 0.000
C3 N1 #9 C6 #23 C5 2 10 3 20 0 158.303 0.820 0.000 6.000 0.000
C3 C2 #19 C1 #18 H11 2 2 1 5 0 143.575 -0.451 0.501 -0.410 -0.535
C3 C2 #19 C1 #18 H12 2 2 1 5 0 -97.194 -0.550 0.501 -0.410 -0.535
C3 C2 #19 C14 #31 H141 2 2 1 5 0 5.350 -0.028 0.501 -0.410 -0.535
C3 C2 #19 C14 #31 H142 2 2 1 5 0 -113.404 -0.714 0.501 -0.410 -0.535
C3 C7 #24 O3 #6 H31 2 3 6 24 2 173.642 0.063 0.256 4.519 0.258
C4 S1 #1 C1 #18 H11 20 15 1 5 0 -174.702 0.008 0.000 0.000 0.400
C4 S1 #1 C1 #18 H12 20 15 1 5 0 69.229 0.023 0.000 0.000 0.400
C4 N1 #9 C3 #20 C7 20 10 2 3 2 -178.773 0.003 0.000 6.000 0.000
C4 N1 #9 C6 #23 C5 20 10 3 20 4 8.164 0.121 0.000 6.000 0.000
C4 C5 #22 N2 #10 C8 20 20 10 3 0 73.833 0.000 0.000 0.000 0.000
C4 C5 #22 N2 #10 H21 20 20 10 28 0 -90.246 0.000 0.000 0.000 0.000
C5 N2 #10 C8 #25 C9 20 10 3 3 2 -179.639 0.000 0.000 6.000 0.000
C5 C4 #21 N1 #9 C6 20 20 10 3 4 -8.144 0.000 0.000 0.000 0.000
C6 N1 #9 C3 #20 C7 3 10 2 3 2 38.612 2.337 0.000 6.000 0.000
C6 N1 #9 C4 #21 H41 3 10 20 5 0 -122.058 0.000 0.000 0.000 0.000
C6 C5 #22 N2 #10 C8 3 20 10 3 0 172.542 0.000 0.000 0.000 0.000
C6 C5 #22 N2 #10 H21 3 20 10 28 0 8.463 0.000 0.000 0.000 0.000
C6 C5 #22 C4 #21 H41 3 20 20 5 0 120.579 0.083 0.000 0.000 0.083
C7 C3 #20 C2 #19 C14 3 2 2 1 0 4.835 0.085 0.000 12.000 0.000
C8 N2 #10 C5 #22 H51 3 10 20 5 0 -59.762 0.000 0.000 0.000 0.000
C8 C9 #26 C11 #28 C12 3 3 64 63 1 -2.678 0.005 0.000 2.500 0.000
C9 N3 #11 O5 #8 C10 3 9 6 1 0 173.176 0.051 0.000 3.600 0.000
C9 C8 #25 N2 #10 H21 3 3 10 28 2 -14.835 0.393 0.000 6.000 0.000
C9 C11 #28 N4 #12 C13 3 64 66 63 0 179.755 0.000 0.000 7.000 0.000
C9 C11 #28 C12 #29 H121 3 64 63 5 0 -0.986 0.002 0.000 7.000 0.000
C11 C12 #29 S2 #2 C13 64 63 44 63 0 0.339 0.000 0.000 7.000 0.000
C12 C11 #28 N4 #12 C13 63 64 66 63 0 -0.971 0.002 0.000 7.000 0.000
C13 S2 #2 C12 #29 H121 63 44 63 5 0 -179.213 0.001 0.000 7.000 0.000
C14 C2 #19 C1 #18 H11 1 2 1 5 0 -33.274 0.036 0.000 -0.184 0.220
C14 C2 #19 C1 #18 H12 1 2 1 5 0 85.957 -0.096 0.000 -0.184 0.220
C15 S3 #3 C14 #31 H141 63 15 1 5 0 52.587 0.015 0.000 0.000 0.400
C15 S3 #3 C14 #31 H142 63 15 1 5 0 166.799 0.046 0.000 0.000 0.400
C15 N6 #14 C16 #33 H4 63 39 1 5 0 -61.204 0.000 0.000 0.000 -0.113
C15 N6 #14 C16 #33 H5 63 39 1 5 0 59.422 0.000 0.000 0.000 -0.113
C15 N6 #14 C16 #33 H6 63 39 1 5 0 179.097 0.000 0.000 0.000 -0.113
H41 C4 #21 C5 #22 H51 5 20 20 5 0 9.673 0.397 0.000 0.000 0.424
H51 C5 #22 N2 #10 H21 5 20 10 28 0 136.159 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 15.9340
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.809 29.269 85.592 -56.324 -42.333 9.255
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S3 #3 S1 #1 5.006 -0.174 0.045 -0.219 8.396 4.369 0.268
O1 #4 S1 #1 4.350 -0.095 0.043 -0.139 19.228 4.040 0.113
O2 #5 O1 #4 3.171 -0.031 0.255 -0.286 33.492 3.493 0.076
O3 #6 S3 #3 4.654 -0.075 0.019 -0.095 13.123 4.057 0.117
O3 #6 O1 #4 3.723 -0.069 0.038 -0.107 32.605 3.526 0.076
O4 #7 S1 #1 3.779 -0.087 0.261 -0.348 22.099 4.040 0.113
O4 #7 S2 #2 4.751 -0.064 0.013 -0.078 3.154 4.040 0.113
O5 #8 S1 #1 3.527 0.076 0.657 -0.580 9.005 4.057 0.117
O5 #8 O4 #7 3.677 -0.071 0.044 -0.116 11.022 3.526 0.076
N1 #9 S3 #3 4.977 -0.068 0.012 -0.080 7.444 4.162 0.130
N1 #9 O2 #5 2.950 0.476 1.102 -0.627 18.645 3.717 0.070
N1 #9 O3 #6 3.418 -0.036 0.221 -0.257 18.393 3.742 0.071
N2 #10 S1 #1 3.166 1.679 3.211 -1.532 22.677 4.162 0.130
N2 #10 O1 #4 3.226 0.049 0.401 -0.352 28.384 3.717 0.070
N2 #10 O5 #8 2.712 1.701 2.843 -1.142 17.092 3.742 0.071
N2 #10 N1 #9 3.276 0.146 0.587 -0.441 19.323 3.890 0.072
N3 #11 S1 #1 4.603 -0.093 0.030 -0.123 16.364 4.127 0.126
N3 #11 S2 #2 4.887 -0.069 0.014 -0.083 2.760 4.127 0.126
N3 #11 O4 #7 3.470 -0.063 0.138 -0.201 20.688 3.655 0.072
N3 #11 N2 #10 3.001 0.628 1.341 -0.713 27.430 3.841 0.072
N4 #12 N3 #11 2.790 1.070 1.973 -0.903 25.431 3.709 0.071
N7 #15 S3 #3 3.870 -0.093 0.325 -0.418 7.596 4.162 0.130
N8 #16 S3 #3 3.839 -0.097 0.250 -0.347 0.000 4.075 0.118
N9 #17 O2 #5 3.610 -0.073 0.061 -0.134 17.486 3.559 0.074
N9 #17 N1 #9 4.296 -0.047 0.013 -0.059 10.178 3.767 0.070
C1 #18 S3 #3 3.199 1.516 2.966 -1.450 -8.072 4.180 0.128
C1 #18 O3 #6 4.328 -0.044 0.011 -0.055 -18.152 3.771 0.068
C1 #18 N1 #9 2.893 1.310 2.297 -0.987 -12.275 3.914 0.070
C1 #18 N9 #17 4.215 -0.050 0.017 -0.068 -9.693 3.795 0.067
C2 #19 O1 #4 4.331 -0.046 0.016 -0.063 11.941 3.916 0.061
C2 #19 O2 #5 3.526 -0.016 0.225 -0.241 10.973 3.916 0.061
C2 #19 O3 #6 2.928 1.085 1.935 -0.851 15.026 3.936 0.063
C2 #19 N6 #14 4.626 -0.048 0.014 -0.062 -6.163 4.095 0.069
C2 #19 N8 #16 4.530 -0.041 0.011 -0.052 0.000 3.955 0.063
C2 #19 N9 #17 3.233 0.251 0.716 -0.466 9.451 3.955 0.063
C3 #20 S1 #1 3.053 3.890 6.282 -2.392 -4.427 4.286 0.134
C3 #20 S3 #3 3.904 -0.062 0.430 -0.492 -2.223 4.286 0.134
C3 #20 O1 #4 3.085 0.467 1.039 -0.572 -5.588 3.916 0.061
C3 #20 N2 #10 4.462 -0.053 0.020 -0.072 -5.949 4.055 0.068
C3 #20 N9 #17 3.421 0.052 0.376 -0.324 -3.992 3.955 0.063
C4 #21 O1 #4 3.295 0.019 0.327 -0.307 -18.759 3.747 0.067
C4 #21 O4 #7 3.392 -0.024 0.230 -0.255 -24.306 3.747 0.067
C4 #21 O5 #8 4.320 -0.044 0.011 -0.056 -7.289 3.771 0.068
C4 #21 C2 #19 2.923 1.789 2.927 -1.138 -10.233 4.075 0.067
C5 #22 O4 #7 2.847 0.870 1.658 -0.789 -13.623 3.747 0.067
C5 #22 O5 #8 3.933 -0.064 0.039 -0.103 -5.030 3.771 0.068
C5 #22 N3 #11 4.437 -0.045 0.011 -0.056 -10.553 3.867 0.069
C5 #22 C1 #18 4.099 -0.064 0.040 -0.104 6.144 3.938 0.068
C5 #22 C2 #19 4.198 -0.064 0.045 -0.110 -6.007 4.075 0.067
C5 #22 C3 #20 3.407 0.162 0.587 -0.426 2.471 4.075 0.067
C6 #23 S1 #1 3.344 0.827 1.959 -1.132 -18.926 4.198 0.129
C6 #23 O2 #5 3.291 0.037 0.358 -0.321 -32.687 3.776 0.066
C6 #23 O3 #6 3.876 -0.066 0.052 -0.118 -31.725 3.799 0.067
C6 #23 C1 #18 4.067 -0.066 0.048 -0.114 17.136 3.961 0.068
C6 #23 C2 #19 3.609 0.015 0.320 -0.305 -10.855 4.095 0.067
C7 #24 S1 #1 4.472 -0.114 0.057 -0.171 -23.162 4.198 0.129
C7 #24 S3 #3 4.477 -0.113 0.056 -0.170 -14.803 4.198 0.129
C7 #24 O1 #4 3.069 0.293 0.798 -0.505 -42.821 3.776 0.066
C7 #24 N9 #17 3.496 -0.035 0.204 -0.239 -22.341 3.823 0.067
C7 #24 C1 #18 3.904 -0.067 0.082 -0.149 16.365 3.961 0.068
C7 #24 C4 #21 3.810 -0.064 0.111 -0.175 20.122 3.961 0.068
C7 #24 C5 #22 4.345 -0.053 0.020 -0.074 14.820 3.961 0.068
C7 #24 C6 #23 3.007 0.969 1.807 -0.838 33.166 3.984 0.068
C8 #25 S1 #1 3.578 0.185 0.917 -0.732 -25.775 4.198 0.129
C8 #25 S2 #2 4.737 -0.090 0.027 -0.117 -3.496 4.198 0.129
C8 #25 O5 #8 2.678 2.203 3.488 -1.286 -12.482 3.799 0.067
C8 #25 N1 #9 4.352 -0.053 0.019 -0.072 -18.727 3.938 0.070
C8 #25 N4 #12 3.888 -0.066 0.054 -0.119 -22.523 3.823 0.067
C8 #25 C4 #21 3.332 0.142 0.560 -0.418 20.509 3.961 0.068
C8 #25 C6 #23 3.862 -0.066 0.101 -0.166 23.141 3.984 0.068
C9 #26 S1 #1 4.578 -0.105 0.042 -0.147 -17.193 4.198 0.129
C9 #26 S2 #2 3.986 -0.114 0.249 -0.363 -2.646 4.198 0.129
C9 #26 C5 #22 3.858 -0.066 0.095 -0.161 9.497 3.961 0.068
C10 #27 S1 #1 4.304 -0.124 0.088 -0.212 -9.546 4.180 0.128
C10 #27 N2 #10 4.062 -0.066 0.043 -0.110 -14.811 3.914 0.070
C10 #27 C8 #25 4.095 -0.065 0.044 -0.109 14.134 3.961 0.068
C10 #27 C9 #26 3.472 0.026 0.346 -0.320 10.613 3.961 0.068
C11 #28 O4 #7 3.068 0.508 1.100 -0.592 -6.428 3.916 0.061
C11 #28 O5 #8 3.618 -0.037 0.180 -0.217 -2.080 3.936 0.063
C11 #28 N2 #10 3.632 -0.011 0.267 -0.278 -6.255 4.055 0.068
C11 #28 N5 #13 3.516 0.050 0.394 -0.343 -8.717 4.055 0.068
C11 #28 C10 #27 4.654 -0.044 0.012 -0.056 2.791 4.075 0.067
C12 #29 O4 #7 3.072 0.498 1.085 -0.587 6.668 3.916 0.061
C12 #29 N2 #10 4.126 -0.067 0.054 -0.121 5.729 4.055 0.068
C12 #29 N3 #11 3.668 -0.034 0.206 -0.239 3.780 4.015 0.066
C12 #29 N5 #13 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068
C12 #29 C8 #25 3.044 1.169 2.082 -0.913 -5.578 4.095 0.067
C13 #30 N3 #11 4.081 -0.065 0.054 -0.119 -19.056 4.015 0.066
C13 #30 C9 #26 3.610 0.015 0.320 -0.304 16.856 4.095 0.067
C14 #31 S1 #1 4.109 -0.127 0.159 -0.286 -9.855 4.180 0.128
C14 #31 O2 #5 3.993 -0.058 0.029 -0.088 -17.237 3.747 0.067
C14 #31 O3 #6 2.962 0.546 1.197 -0.651 -26.389 3.771 0.068
C14 #31 N1 #9 3.790 -0.067 0.105 -0.172 -9.408 3.914 0.070
C14 #31 N6 #14 4.081 -0.067 0.048 -0.115 6.970 3.961 0.070
C14 #31 N8 #16 4.356 -0.043 0.011 -0.054 0.000 3.795 0.067
C14 #31 N9 #17 2.989 0.517 1.151 -0.633 -10.201 3.795 0.067
C14 #31 C4 #21 4.438 -0.048 0.014 -0.062 12.043 3.938 0.068
C14 #31 C7 #24 2.999 0.930 1.752 -0.821 21.221 3.961 0.068
C15 #32 C1 #18 4.008 -0.066 0.082 -0.148 7.307 4.075 0.067
C15 #32 C2 #19 3.328 0.460 1.068 -0.607 -4.942 4.193 0.068
C15 #32 C3 #20 3.984 -0.060 0.129 -0.189 2.463 4.193 0.068
C15 #32 C7 #24 4.323 -0.061 0.033 -0.094 12.993 4.095 0.067
C16 #33 S3 #3 3.264 1.129 2.403 -1.275 -5.494 4.180 0.128
C16 #33 N8 #16 3.493 -0.041 0.191 -0.232 0.000 3.795 0.067
C16 #33 N9 #17 3.578 -0.056 0.142 -0.198 -5.933 3.795 0.067
H11 #34 S3 #3 3.168 0.230 0.590 -0.360 0.000 3.929 0.044
H11 #34 N1 #9 3.866 -0.024 0.010 -0.035 0.000 3.563 0.030
H11 #34 C3 #20 3.335 0.007 0.121 -0.114 0.000 3.793 0.025
H11 #34 C4 #21 3.622 -0.028 0.026 -0.054 0.000 3.599 0.028
H11 #34 C14 #31 2.636 0.590 1.011 -0.421 0.000 3.599 0.028
H12 #35 S3 #3 3.073 0.383 0.821 -0.438 0.000 3.929 0.044
H12 #35 N1 #9 3.331 -0.023 0.070 -0.092 0.000 3.563 0.030
H12 #35 C3 #20 3.089 0.105 0.292 -0.186 0.000 3.793 0.025
H12 #35 C4 #21 2.866 0.180 0.427 -0.246 0.000 3.599 0.028
H12 #35 C14 #31 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H12 #35 C15 #32 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025
H31 #36 O2 #5 2.196 -0.004 0.072 -0.076 -31.606 2.443 0.019
H31 #36 C3 #20 3.155 -0.021 0.081 -0.103 4.795 3.403 0.031
H41 #37 O4 #7 3.532 -0.031 0.014 -0.045 0.000 3.280 0.036
H41 #37 N2 #10 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030
H41 #37 C1 #18 2.905 0.142 0.368 -0.226 0.000 3.599 0.028
H41 #37 C2 #19 3.299 0.015 0.137 -0.122 0.000 3.793 0.025
H41 #37 C3 #20 3.035 0.146 0.355 -0.209 0.000 3.793 0.025
H41 #37 C6 #23 2.901 0.169 0.406 -0.237 0.000 3.633 0.027
H41 #37 C8 #25 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027
H41 #37 H12 #35 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022
H51 #38 S1 #1 3.796 -0.043 0.069 -0.111 0.000 3.929 0.044
H51 #38 O1 #4 3.070 -0.028 0.083 -0.111 0.000 3.280 0.036
H51 #38 O4 #7 2.851 0.024 0.204 -0.180 0.000 3.280 0.036
H51 #38 N1 #9 2.739 0.330 0.656 -0.327 0.000 3.563 0.030
H51 #38 C8 #25 2.810 0.279 0.569 -0.290 0.000 3.633 0.027
H51 #38 H41 #37 2.436 0.081 0.237 -0.157 0.000 2.970 0.022
H21 #39 O5 #8 2.210 -0.003 0.075 -0.078 -11.796 2.469 0.019
H21 #39 N3 #11 2.657 -0.017 0.011 -0.028 -23.284 2.561 0.018
H21 #39 C4 #21 3.203 -0.033 0.044 -0.077 12.519 3.276 0.033
H21 #39 C6 #23 2.743 0.091 0.309 -0.218 19.040 3.299 0.033
H21 #39 C9 #26 2.534 0.368 0.730 -0.362 19.115 3.299 0.033
H21 #39 C10 #27 3.409 -0.031 0.020 -0.051 9.946 3.276 0.033
H103 #40 N3 #11 2.555 0.657 1.125 -0.468 0.000 3.489 0.031
H103 #40 C9 #26 3.803 -0.025 0.015 -0.041 0.000 3.633 0.027
H121 #41 O4 #7 2.584 0.278 0.618 -0.340 -10.779 3.280 0.036
H121 #41 N4 #12 3.373 -0.034 0.033 -0.066 -6.169 3.368 0.034
H121 #41 C8 #25 2.878 0.192 0.441 -0.249 10.717 3.633 0.027
H121 #41 C9 #26 2.939 0.134 0.351 -0.217 6.698 3.633 0.027
H121 #41 C13 #30 3.473 -0.013 0.074 -0.087 4.900 3.793 0.025
H510 #42 N4 #12 2.502 -0.018 0.017 -0.036 -22.071 2.494 0.018
H520 #43 S2 #2 2.804 -0.030 0.028 -0.058 -2.792 2.793 0.030
H141 #44 O2 #5 3.446 -0.033 0.019 -0.052 0.000 3.280 0.036
H141 #44 O3 #6 2.398 0.894 1.478 -0.584 0.000 3.325 0.035
H141 #44 N9 #17 2.771 0.117 0.356 -0.238 0.000 3.368 0.034
H141 #44 C1 #18 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H141 #44 C3 #20 2.713 0.685 1.113 -0.429 0.000 3.793 0.025
H141 #44 C7 #24 2.594 0.781 1.265 -0.484 0.000 3.633 0.027
H141 #44 C15 #32 2.829 0.412 0.740 -0.328 0.000 3.793 0.025
H142 #45 S1 #1 4.234 -0.038 0.017 -0.054 0.000 3.929 0.044
H142 #45 O3 #6 3.239 -0.035 0.049 -0.084 0.000 3.325 0.035
H142 #45 C1 #18 2.815 0.240 0.516 -0.276 0.000 3.599 0.028
H142 #45 C3 #20 3.183 0.055 0.208 -0.154 0.000 3.793 0.025
H142 #45 C7 #24 3.635 -0.027 0.027 -0.055 0.000 3.633 0.027
H142 #45 C15 #32 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025
H142 #45 H11 #34 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H1 #46 S1 #1 3.925 -0.045 0.045 -0.090 0.000 3.929 0.044
H1 #46 N3 #11 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031
H2 #47 N3 #11 2.556 0.653 1.119 -0.466 0.000 3.489 0.031
H2 #47 C9 #26 3.736 -0.027 0.019 -0.046 0.000 3.633 0.027
H4 #48 S3 #3 3.226 0.163 0.483 -0.320 0.000 3.929 0.044
H4 #48 N7 #15 3.109 0.016 0.160 -0.144 0.000 3.563 0.030
H4 #48 C15 #32 2.864 0.349 0.652 -0.303 0.000 3.793 0.025
H5 #49 S3 #3 3.212 0.177 0.507 -0.329 0.000 3.929 0.044
H5 #49 N7 #15 3.122 0.012 0.152 -0.141 0.000 3.563 0.030
H5 #49 C15 #32 2.855 0.365 0.674 -0.309 0.000 3.793 0.025
H6 #50 S3 #3 4.331 -0.034 0.013 -0.047 0.000 3.929 0.044
H6 #50 N7 #15 2.492 1.061 1.659 -0.598 0.000 3.563 0.030
H6 #50 C15 #32 3.388 -0.002 0.100 -0.102 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA 981051407
New Structure Name/Conformational Index: CETROI01
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 4
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 9
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CR C2 #3 CR O1 #4 OR
C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR
O2 #9 OR C7 #10 CR C8 #11 CSP N1 #12 NSP
C9 #13 CR O3 #14 OR O4 #15 OR C10 #16 CR
O5 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HOR H14 #31 HOR H15 #32 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 1 C2 #3 1 O1 #4 6
C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1
O2 #9 6 C7 #10 1 C8 #11 4 N1 #12 42
C9 #13 1 O3 #14 6 O4 #15 6 C10 #16 1
O5 #17 6 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 21 H14 #31 21 H15 #32 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
O2 #9 0.000 C7 #10 0.000 C8 #11 0.000 N1 #12 0.000
C9 #13 0.000 O3 #14 0.000 O4 #15 0.000 C10 #16 0.000
O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.460 C1 #2 0.430 C2 #3 0.280 O1 #4 -0.560
C3 #5 0.280 C4 #6 0.280 C5 #7 0.280 C6 #8 0.280
O2 #9 -0.560 C7 #10 0.510 C8 #11 0.357 N1 #12 -0.557
C9 #13 0.000 O3 #14 -0.680 O4 #15 -0.680 C10 #16 0.280
O5 #17 -0.680 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.400 H14 #31 0.400 H15 #32 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 126.08935
Bond Stretching 2.83305
Angle Bending 5.32906
Out-of-Plane Bending 0.00000
Stretch-Bend 0.71336
Bond Torsion
Rotatable Bonds 1.14564
Ring Bonds 10.40358
Total Torsion 11.54922
Nonbonded
vdW Repulsion 52.90399
vdW Attraction -34.01213
Net vdW 18.89186
Electrostatic 86.77280
RMS gradient = 2.95E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 15 1 0 1.840 1.805 0.035 0.237 2.893
S1 #1 C7 #10 15 1 0 1.827 1.805 0.022 0.094 2.893
C1 #2 C2 #3 1 1 0 1.545 1.508 0.037 0.391 4.258
C1 #2 C8 #11 1 4 0 1.476 1.459 0.017 0.090 4.707
C1 #2 H1 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.159 5.047
C2 #3 C9 #13 1 1 0 1.529 1.508 0.021 0.125 4.258
C2 #3 H2 #19 1 5 0 1.099 1.093 0.006 0.012 4.766
O1 #4 C3 #5 6 1 0 1.440 1.418 0.022 0.175 5.047
C3 #5 C4 #6 1 1 0 1.534 1.508 0.026 0.192 4.258
C3 #5 C7 #10 1 1 0 1.540 1.508 0.032 0.290 4.258
C3 #5 H3 #20 1 5 0 1.099 1.093 0.006 0.013 4.766
C4 #6 C5 #7 1 1 0 1.531 1.508 0.023 0.161 4.258
C4 #6 O3 #14 1 6 0 1.437 1.418 0.019 0.131 5.047
C4 #6 H4 #21 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.176 4.258
C5 #7 O4 #15 1 6 0 1.427 1.418 0.009 0.032 5.047
C5 #7 H5 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #8 O2 #9 1 6 0 1.442 1.418 0.024 0.200 5.047
C6 #8 C10 #16 1 1 0 1.532 1.508 0.024 0.168 4.258
C6 #8 H6 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
O2 #9 C7 #10 6 1 0 1.429 1.418 0.011 0.039 5.047
C7 #10 H7 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 N1 #12 4 42 0 1.161 1.160 0.001 0.001 16.582
C9 #13 H8 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #13 H10 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
O3 #14 H13 #30 6 21 0 0.978 0.972 0.006 0.020 7.794
O4 #15 H14 #31 6 21 0 0.979 0.972 0.007 0.028 7.794
C10 #16 O5 #17 1 6 0 1.430 1.418 0.012 0.048 5.047
C10 #16 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #16 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
O5 #17 H15 #32 6 21 0 0.977 0.972 0.005 0.013 7.794
TOTAL BOND STRAIN ENERGY = 2.8330
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C7 1 15 1 0 97.818 97.335 0.483 0.008 1.654
S1 C1 #2 C2 15 1 1 0 109.580 107.397 2.183 0.076 0.743
S1 C1 #2 C8 15 1 4 0 111.451 112.432 -0.981 0.022 1.028
S1 C1 #2 H1 15 1 5 0 106.230 109.609 -3.379 0.148 0.576
C2 C1 #2 C8 1 1 4 0 112.178 110.265 1.913 0.080 1.006
C2 C1 #2 H1 1 1 5 0 108.761 110.549 -1.788 0.045 0.636
C8 C1 #2 H1 4 1 5 0 108.423 111.417 -2.994 0.123 0.615
C1 C2 #3 O1 1 1 6 0 112.954 108.133 4.821 0.488 0.992
C1 C2 #3 C9 1 1 1 0 112.418 109.608 2.810 0.144 0.851
C1 C2 #3 H2 1 1 5 0 109.400 110.549 -1.149 0.019 0.636
O1 C2 #3 C9 6 1 1 0 107.037 108.133 -1.096 0.026 0.992
O1 C2 #3 H2 6 1 5 0 108.088 108.577 -0.489 0.004 0.781
C9 C2 #3 H2 1 1 5 0 106.661 110.549 -3.888 0.216 0.636
C2 O1 #4 C3 1 6 1 0 112.662 106.926 5.736 0.829 1.197
O1 C3 #5 C4 6 1 1 0 107.325 108.133 -0.808 0.014 0.992
O1 C3 #5 C7 6 1 1 0 113.255 108.133 5.122 0.550 0.992
O1 C3 #5 H3 6 1 5 0 108.429 108.577 -0.148 0.000 0.781
C4 C3 #5 C7 1 1 1 0 108.444 109.608 -1.164 0.025 0.851
C4 C3 #5 H3 1 1 5 0 107.838 110.549 -2.711 0.104 0.636
C7 C3 #5 H3 1 1 5 0 111.338 110.549 0.789 0.009 0.636
C3 C4 #6 C5 1 1 1 0 111.085 109.608 1.477 0.040 0.851
C3 C4 #6 O3 1 1 6 0 110.273 108.133 2.140 0.098 0.992
C3 C4 #6 H4 1 1 5 0 110.665 110.549 0.116 0.000 0.636
C5 C4 #6 O3 1 1 6 0 108.659 108.133 0.526 0.006 0.992
C5 C4 #6 H4 1 1 5 0 110.343 110.549 -0.206 0.001 0.636
O3 C4 #6 H4 6 1 5 0 105.658 108.577 -2.919 0.149 0.781
C4 C5 #7 C6 1 1 1 0 109.792 109.608 0.184 0.001 0.851
C4 C5 #7 O4 1 1 6 0 109.120 108.133 0.987 0.021 0.992
C4 C5 #7 H5 1 1 5 0 109.127 110.549 -1.422 0.028 0.636
C6 C5 #7 O4 1 1 6 0 111.210 108.133 3.077 0.202 0.992
C6 C5 #7 H5 1 1 5 0 110.313 110.549 -0.236 0.001 0.636
O4 C5 #7 H5 6 1 5 0 107.218 108.577 -1.359 0.032 0.781
C5 C6 #8 O2 1 1 6 0 110.484 108.133 2.351 0.118 0.992
C5 C6 #8 C10 1 1 1 0 111.472 109.608 1.864 0.064 0.851
C5 C6 #8 H6 1 1 5 0 111.052 110.549 0.503 0.004 0.636
O2 C6 #8 C10 6 1 1 0 107.463 108.133 -0.670 0.010 0.992
O2 C6 #8 H6 6 1 5 0 108.258 108.577 -0.319 0.002 0.781
C10 C6 #8 H6 1 1 5 0 107.970 110.549 -2.579 0.094 0.636
C6 O2 #9 C7 1 6 1 0 112.208 106.926 5.282 0.705 1.197
S1 C7 #10 C3 15 1 1 0 109.963 107.397 2.566 0.105 0.743
S1 C7 #10 O2 15 1 6 0 109.095 112.012 -2.917 0.242 1.273
S1 C7 #10 H7 15 1 5 0 107.014 109.609 -2.595 0.087 0.576
C3 C7 #10 O2 1 1 6 0 110.395 108.133 2.262 0.110 0.992
C3 C7 #10 H7 1 1 5 0 111.222 110.549 0.673 0.006 0.636
O2 C7 #10 H7 6 1 5 0 109.068 108.577 0.491 0.004 0.781
C1 C8 #11 N1 1 4 42 0 179.556 180.000 -0.444 0.002 0.463
C2 C9 #13 H8 1 1 5 0 111.380 110.549 0.831 0.010 0.636
C2 C9 #13 H9 1 1 5 0 111.686 110.549 1.137 0.018 0.636
C2 C9 #13 H10 1 1 5 0 109.984 110.549 -0.565 0.004 0.636
H8 C9 #13 H9 5 1 5 0 109.048 108.836 0.212 0.001 0.516
H8 C9 #13 H10 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
H9 C9 #13 H10 5 1 5 0 106.172 108.836 -2.664 0.082 0.516
C4 O3 #14 H13 1 6 21 0 105.592 106.503 -0.911 0.015 0.793
C5 O4 #15 H14 1 6 21 0 105.483 106.503 -1.020 0.018 0.793
C6 C10 #16 O5 1 1 6 0 109.516 108.133 1.383 0.041 0.992
C6 C10 #16 H11 1 1 5 0 111.743 110.549 1.194 0.020 0.636
C6 C10 #16 H12 1 1 5 0 111.131 110.549 0.582 0.005 0.636
O5 C10 #16 H11 6 1 5 0 108.205 108.577 -0.372 0.002 0.781
O5 C10 #16 H12 6 1 5 0 107.182 108.577 -1.395 0.034 0.781
H11 C10 #16 H12 5 1 5 0 108.915 108.836 0.079 0.000 0.516
C10 O5 #17 H15 1 6 21 0 105.616 106.503 -0.887 0.014 0.793
TOTAL ANGLE STRAIN ENERGY = 5.3291
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C7 1 15 1 0 97.818 0.483 0.035 0.005 0.125
C7 S1 #1 C1 1 15 1 0 97.818 0.483 0.022 0.003 0.125
S1 C1 #2 C2 15 1 1 0 109.580 2.183 0.035 0.042 0.217
C2 C1 #2 S1 1 1 15 0 109.580 2.183 0.037 0.028 0.139
S1 C1 #2 C8 15 1 4 0 111.451 -0.981 0.035 -0.043 0.500
C8 C1 #2 S1 4 1 15 0 111.451 -0.981 0.017 -0.012 0.300
S1 C1 #2 H1 15 1 5 0 106.230 -3.379 0.035 -0.076 0.255
H1 C1 #2 S1 5 1 15 0 106.230 -3.379 0.003 0.000 0.018
C2 C1 #2 C8 1 1 4 0 112.178 1.913 0.037 0.053 0.300
C8 C1 #2 C2 4 1 1 0 112.178 1.913 0.017 0.024 0.300
C2 C1 #2 H1 1 1 5 0 108.761 -1.788 0.037 -0.038 0.227
H1 C1 #2 C2 5 1 1 0 108.761 -1.788 0.003 -0.001 0.070
C8 C1 #2 H1 4 1 5 0 108.423 -2.994 0.017 -0.037 0.300
H1 C1 #2 C8 5 1 4 0 108.423 -2.994 0.003 -0.002 0.100
C1 C2 #3 O1 1 1 6 0 112.954 4.821 0.037 0.078 0.173
O1 C2 #3 C1 6 1 1 0 112.954 4.821 0.021 0.108 0.417
C1 C2 #3 C9 1 1 1 0 112.418 2.810 0.037 0.054 0.206
C9 C2 #3 C1 1 1 1 0 112.418 2.810 0.021 0.030 0.206
C1 C2 #3 H2 1 1 5 0 109.400 -1.149 0.037 -0.024 0.227
H2 C2 #3 C1 5 1 1 0 109.400 -1.149 0.006 -0.001 0.070
O1 C2 #3 C9 6 1 1 0 107.037 -1.096 0.021 -0.025 0.417
C9 C2 #3 O1 1 1 6 0 107.037 -1.096 0.021 -0.010 0.173
O1 C2 #3 H2 6 1 5 0 108.088 -0.489 0.021 -0.011 0.436
H2 C2 #3 O1 5 1 6 0 108.088 -0.489 0.006 0.000 0.013
C9 C2 #3 H2 1 1 5 0 106.661 -3.888 0.021 -0.046 0.227
H2 C2 #3 C9 5 1 1 0 106.661 -3.888 0.006 -0.004 0.070
C2 O1 #4 C3 1 6 1 0 112.662 5.736 0.021 0.095 0.309
C3 O1 #4 C2 1 6 1 0 112.662 5.736 0.022 0.100 0.309
O1 C3 #5 C4 6 1 1 0 107.325 -0.808 0.022 -0.019 0.417
C4 C3 #5 O1 1 1 6 0 107.325 -0.808 0.026 -0.009 0.173
O1 C3 #5 C7 6 1 1 0 113.255 5.122 0.022 0.120 0.417
C7 C3 #5 O1 1 1 6 0 113.255 5.122 0.032 0.071 0.173
O1 C3 #5 H3 6 1 5 0 108.429 -0.148 0.022 -0.004 0.436
H3 C3 #5 O1 5 1 6 0 108.429 -0.148 0.006 0.000 0.013
C4 C3 #5 C7 1 1 1 0 108.444 -1.164 0.026 -0.015 0.206
C7 C3 #5 C4 1 1 1 0 108.444 -1.164 0.032 -0.019 0.206
C4 C3 #5 H3 1 1 5 0 107.838 -2.711 0.026 -0.040 0.227
H3 C3 #5 C4 5 1 1 0 107.838 -2.711 0.006 -0.003 0.070
C7 C3 #5 H3 1 1 5 0 111.338 0.789 0.032 0.014 0.227
H3 C3 #5 C7 5 1 1 0 111.338 0.789 0.006 0.001 0.070
C3 C4 #6 C5 1 1 1 0 111.085 1.477 0.026 0.020 0.206
C5 C4 #6 C3 1 1 1 0 111.085 1.477 0.023 0.018 0.206
C3 C4 #6 O3 1 1 6 0 110.273 2.140 0.026 0.024 0.173
O3 C4 #6 C3 6 1 1 0 110.273 2.140 0.019 0.043 0.417
C3 C4 #6 H4 1 1 5 0 110.665 0.116 0.026 0.002 0.227
H4 C4 #6 C3 5 1 1 0 110.665 0.116 0.004 0.000 0.070
C5 C4 #6 O3 1 1 6 0 108.659 0.526 0.023 0.005 0.173
O3 C4 #6 C5 6 1 1 0 108.659 0.526 0.019 0.011 0.417
C5 C4 #6 H4 1 1 5 0 110.343 -0.206 0.023 -0.003 0.227
H4 C4 #6 C5 5 1 1 0 110.343 -0.206 0.004 0.000 0.070
O3 C4 #6 H4 6 1 5 0 105.658 -2.919 0.019 -0.062 0.436
H4 C4 #6 O3 5 1 6 0 105.658 -2.919 0.004 0.000 0.013
C4 C5 #7 C6 1 1 1 0 109.792 0.184 0.023 0.002 0.206
C6 C5 #7 C4 1 1 1 0 109.792 0.184 0.025 0.002 0.206
C4 C5 #7 O4 1 1 6 0 109.120 0.987 0.023 0.010 0.173
O4 C5 #7 C4 6 1 1 0 109.120 0.987 0.009 0.010 0.417
C4 C5 #7 H5 1 1 5 0 109.127 -1.422 0.023 -0.019 0.227
H5 C5 #7 C4 5 1 1 0 109.127 -1.422 0.004 -0.001 0.070
C6 C5 #7 O4 1 1 6 0 111.210 3.077 0.025 0.033 0.173
O4 C5 #7 C6 6 1 1 0 111.210 3.077 0.009 0.031 0.417
C6 C5 #7 H5 1 1 5 0 110.313 -0.236 0.025 -0.003 0.227
H5 C5 #7 C6 5 1 1 0 110.313 -0.236 0.004 0.000 0.070
O4 C5 #7 H5 6 1 5 0 107.218 -1.359 0.009 -0.014 0.436
H5 C5 #7 O4 5 1 6 0 107.218 -1.359 0.004 0.000 0.013
C5 C6 #8 O2 1 1 6 0 110.484 2.351 0.025 0.025 0.173
O2 C6 #8 C5 6 1 1 0 110.484 2.351 0.024 0.059 0.417
C5 C6 #8 C10 1 1 1 0 111.472 1.864 0.025 0.024 0.206
C10 C6 #8 C5 1 1 1 0 111.472 1.864 0.024 0.023 0.206
C5 C6 #8 H6 1 1 5 0 111.052 0.503 0.025 0.007 0.227
H6 C6 #8 C5 5 1 1 0 111.052 0.503 0.005 0.000 0.070
O2 C6 #8 C10 6 1 1 0 107.463 -0.670 0.024 -0.017 0.417
C10 C6 #8 O2 1 1 6 0 107.463 -0.670 0.024 -0.007 0.173
O2 C6 #8 H6 6 1 5 0 108.258 -0.319 0.024 -0.008 0.436
H6 C6 #8 O2 5 1 6 0 108.258 -0.319 0.005 0.000 0.013
C10 C6 #8 H6 1 1 5 0 107.970 -2.579 0.024 -0.035 0.227
H6 C6 #8 C10 5 1 1 0 107.970 -2.579 0.005 -0.002 0.070
C6 O2 #9 C7 1 6 1 0 112.208 5.282 0.024 0.099 0.309
C7 O2 #9 C6 1 6 1 0 112.208 5.282 0.011 0.043 0.309
S1 C7 #10 C3 15 1 1 0 109.963 2.566 0.022 0.030 0.217
C3 C7 #10 S1 1 1 15 0 109.963 2.566 0.032 0.028 0.139
S1 C7 #10 O2 15 1 6 0 109.095 -2.917 0.022 -0.080 0.500
O2 C7 #10 S1 6 1 15 0 109.095 -2.917 0.011 -0.023 0.300
S1 C7 #10 H7 15 1 5 0 107.014 -2.595 0.022 -0.036 0.255
H7 C7 #10 S1 5 1 15 0 107.014 -2.595 0.003 0.000 0.018
C3 C7 #10 O2 1 1 6 0 110.395 2.262 0.032 0.031 0.173
O2 C7 #10 C3 6 1 1 0 110.395 2.262 0.011 0.025 0.417
C3 C7 #10 H7 1 1 5 0 111.222 0.673 0.032 0.012 0.227
H7 C7 #10 C3 5 1 1 0 111.222 0.673 0.003 0.000 0.070
O2 C7 #10 H7 6 1 5 0 109.068 0.491 0.011 0.006 0.436
H7 C7 #10 O2 5 1 6 0 109.068 0.491 0.003 0.000 0.013
C2 C9 #13 H8 1 1 5 0 111.380 0.831 0.021 0.010 0.227
H8 C9 #13 C2 5 1 1 0 111.380 0.831 0.001 0.000 0.070
C2 C9 #13 H9 1 1 5 0 111.686 1.137 0.021 0.013 0.227
H9 C9 #13 C2 5 1 1 0 111.686 1.137 0.002 0.000 0.070
C2 C9 #13 H10 1 1 5 0 109.984 -0.565 0.021 -0.007 0.227
H10 C9 #13 C2 5 1 1 0 109.984 -0.565 0.003 0.000 0.070
H8 C9 #13 H9 5 1 5 0 109.048 0.212 0.001 0.000 0.115
H9 C9 #13 H8 5 1 5 0 109.048 0.212 0.002 0.000 0.115
H8 C9 #13 H10 5 1 5 0 108.386 -0.450 0.001 0.000 0.115
H10 C9 #13 H8 5 1 5 0 108.386 -0.450 0.003 0.000 0.115
H9 C9 #13 H10 5 1 5 0 106.172 -2.664 0.002 -0.002 0.115
H10 C9 #13 H9 5 1 5 0 106.172 -2.664 0.003 -0.002 0.115
C4 O3 #14 H13 1 6 21 0 105.592 -0.911 0.019 -0.011 0.256
H13 O3 #14 C4 21 6 1 0 105.592 -0.911 0.006 -0.002 0.143
C5 O4 #15 H14 1 6 21 0 105.483 -1.020 0.009 -0.006 0.256
H14 O4 #15 C5 21 6 1 0 105.483 -1.020 0.007 -0.003 0.143
C6 C10 #16 O5 1 1 6 0 109.516 1.383 0.024 0.014 0.173
O5 C10 #16 C6 6 1 1 0 109.516 1.383 0.012 0.017 0.417
C6 C10 #16 H11 1 1 5 0 111.743 1.194 0.024 0.016 0.227
H11 C10 #16 C6 5 1 1 0 111.743 1.194 0.001 0.000 0.070
C6 C10 #16 H12 1 1 5 0 111.131 0.582 0.024 0.008 0.227
H12 C10 #16 C6 5 1 1 0 111.131 0.582 0.002 0.000 0.070
O5 C10 #16 H11 6 1 5 0 108.205 -0.372 0.012 -0.005 0.436
H11 C10 #16 O5 5 1 6 0 108.205 -0.372 0.001 0.000 0.013
O5 C10 #16 H12 6 1 5 0 107.182 -1.395 0.012 -0.018 0.436
H12 C10 #16 O5 5 1 6 0 107.182 -1.395 0.002 0.000 0.013
H11 C10 #16 H12 5 1 5 0 108.915 0.079 0.001 0.000 0.115
H12 C10 #16 H11 5 1 5 0 108.915 0.079 0.002 0.000 0.115
C10 O5 #17 H15 1 6 21 0 105.616 -0.887 0.012 -0.007 0.256
H15 O5 #17 C10 21 6 1 0 105.616 -0.887 0.005 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7134
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 C2 #3 O1 15 1 1 6 0 62.565 0.001 0.000 0.000 0.300
S1 C1 #2 C2 #3 C9 15 1 1 1 0 -176.175 0.002 -0.714 0.698 0.000
S1 C1 #2 C2 #3 H2 15 1 1 5 0 -57.874 0.414 1.142 -0.644 0.367
S1 C7 #10 C3 #5 O1 15 1 1 6 0 -62.407 0.001 0.000 0.000 0.300
S1 C7 #10 C3 #5 C4 15 1 1 1 0 178.580 0.000 -0.714 0.698 0.000
S1 C7 #10 C3 #5 H3 15 1 1 5 0 60.093 0.372 1.142 -0.644 0.367
S1 C7 #10 O2 #9 C6 15 1 6 1 0 175.920 0.002 0.000 0.000 0.200
C1 S1 #1 C7 #10 C3 1 15 1 1 0 52.768 -0.718 -1.047 0.170 0.398
C1 S1 #1 C7 #10 O2 1 15 1 6 0 173.974 0.010 0.000 0.000 0.400
C1 S1 #1 C7 #10 H7 1 15 1 5 0 -68.156 0.605 1.143 -0.231 0.447
C1 C2 #3 O1 #4 C3 1 1 6 1 0 -66.045 0.171 -0.681 0.755 0.755
C1 C2 #3 C9 #13 H8 1 1 1 5 0 54.780 0.088 0.639 -0.630 0.264
C1 C2 #3 C9 #13 H9 1 1 1 5 0 -67.419 -0.085 0.639 -0.630 0.264
C1 C2 #3 C9 #13 H10 1 1 1 5 0 174.965 0.001 0.639 -0.630 0.264
C2 C1 #2 S1 #1 C7 1 1 15 1 0 -52.858 -0.718 -1.047 0.170 0.398
C2 O1 #4 C3 #5 C4 1 6 1 1 0 -174.462 0.021 -0.681 0.755 0.755
C2 O1 #4 C3 #5 C7 1 6 1 1 0 65.883 0.167 -0.681 0.755 0.755
C2 O1 #4 C3 #5 H3 1 6 1 5 0 -58.218 0.668 0.571 0.319 0.570
O1 C2 #3 C1 #2 C8 6 1 1 4 0 -61.779 0.001 0.000 0.000 0.300
O1 C2 #3 C1 #2 H1 6 1 1 5 0 178.294 0.001 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H8 6 1 1 5 0 179.367 0.000 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H9 6 1 1 5 0 57.168 0.254 -0.654 1.072 0.279
O1 C2 #3 C9 #13 H10 6 1 1 5 0 -60.448 0.323 -0.654 1.072 0.279
O1 C3 #5 C4 #6 C5 6 1 1 1 0 -176.708 0.009 -0.688 1.757 0.477
O1 C3 #5 C4 #6 O3 6 1 1 6 0 62.764 1.407 0.408 1.397 0.961
O1 C3 #5 C4 #6 H4 6 1 1 5 0 -53.777 0.185 -0.654 1.072 0.279
O1 C3 #5 C7 #10 O2 6 1 1 6 0 177.170 0.009 0.408 1.397 0.961
O1 C3 #5 C7 #10 H7 6 1 1 5 0 55.953 0.229 -0.654 1.072 0.279
C3 O1 #4 C2 #3 C9 1 6 1 1 0 169.695 0.072 -0.681 0.755 0.755
C3 O1 #4 C2 #3 H2 1 6 1 5 0 55.141 0.673 0.571 0.319 0.570
C3 C4 #6 C5 #7 C6 1 1 1 1 0 53.179 0.529 0.103 0.681 0.332
C3 C4 #6 C5 #7 O4 1 1 1 6 0 175.301 0.018 -0.688 1.757 0.477
C3 C4 #6 C5 #7 H5 1 1 1 5 0 -67.839 -0.089 0.639 -0.630 0.264
C3 C4 #6 O3 #14 H13 1 1 6 21 0 -52.413 0.179 0.000 0.270 0.237
C3 C7 #10 O2 #9 C6 1 1 6 1 0 -63.138 0.112 -0.681 0.755 0.755
C4 C3 #5 C7 #10 O2 1 1 1 6 0 58.157 0.744 -0.688 1.757 0.477
C4 C3 #5 C7 #10 H7 1 1 1 5 0 -63.060 -0.035 0.639 -0.630 0.264
C4 C5 #7 C6 #8 O2 1 1 1 6 0 -55.332 0.656 -0.688 1.757 0.477
C4 C5 #7 C6 #8 C10 1 1 1 1 0 -174.750 0.012 0.103 0.681 0.332
C4 C5 #7 C6 #8 H6 1 1 1 5 0 64.810 -0.056 0.639 -0.630 0.264
C4 C5 #7 O4 #15 H14 1 1 6 21 0 48.766 0.173 0.000 0.270 0.237
C5 C4 #6 C3 #5 C7 1 1 1 1 0 -54.023 0.536 0.103 0.681 0.332
C5 C4 #6 C3 #5 H3 1 1 1 5 0 66.659 -0.077 0.639 -0.630 0.264
C5 C4 #6 O3 #14 H13 1 1 6 21 0 -174.386 0.008 0.000 0.270 0.237
C5 C6 #8 O2 #9 C7 1 1 6 1 0 61.453 0.080 -0.681 0.755 0.755
C5 C6 #8 C10 #16 O5 1 1 1 6 0 178.476 0.002 -0.688 1.757 0.477
C5 C6 #8 C10 #16 H11 1 1 1 5 0 -61.643 -0.016 0.639 -0.630 0.264
C5 C6 #8 C10 #16 H12 1 1 1 5 0 60.247 0.003 0.639 -0.630 0.264
C6 C5 #7 C4 #6 O3 1 1 1 6 0 174.657 0.023 -0.688 1.757 0.477
C6 C5 #7 C4 #6 H4 1 1 1 5 0 -69.938 -0.109 0.639 -0.630 0.264
C6 C5 #7 O4 #15 H14 1 1 6 21 0 170.029 0.024 0.000 0.270 0.237
C6 O2 #9 C7 #10 H7 1 6 1 5 0 59.351 0.667 0.571 0.319 0.570
C6 C10 #16 O5 #17 H15 1 1 6 21 0 -49.072 0.173 0.000 0.270 0.237
O2 C6 #8 C5 #7 O4 6 1 1 6 0 -176.200 0.016 0.408 1.397 0.961
O2 C6 #8 C5 #7 H5 6 1 1 5 0 64.969 0.419 -0.654 1.072 0.279
O2 C6 #8 C10 #16 O5 6 1 1 6 0 57.281 1.308 0.408 1.397 0.961
O2 C6 #8 C10 #16 H11 6 1 1 5 0 177.163 0.004 -0.654 1.072 0.279
O2 C6 #8 C10 #16 H12 6 1 1 5 0 -60.947 0.334 -0.654 1.072 0.279
O2 C7 #10 C3 #5 H3 6 1 1 5 0 -60.330 0.320 -0.654 1.072 0.279
C7 S1 #1 C1 #2 C8 1 15 1 4 0 71.908 0.038 0.000 0.000 0.400
C7 S1 #1 C1 #2 H1 1 15 1 5 0 -170.186 0.031 1.143 -0.231 0.447
C7 C3 #5 C4 #6 O3 1 1 1 6 0 -174.551 0.024 -0.688 1.757 0.477
C7 C3 #5 C4 #6 H4 1 1 1 5 0 68.909 -0.100 0.639 -0.630 0.264
C7 O2 #9 C6 #8 C10 1 6 1 1 0 -176.734 0.007 -0.681 0.755 0.755
C7 O2 #9 C6 #8 H6 1 6 1 5 0 -60.352 0.668 0.571 0.319 0.570
C8 C1 #2 C2 #3 C9 4 1 1 1 0 59.481 0.000 0.000 0.000 0.300
C8 C1 #2 C2 #3 H2 4 1 1 5 0 177.782 0.001 0.000 0.000 0.300
C9 C2 #3 C1 #2 H1 1 1 1 5 0 -60.446 0.000 0.639 -0.630 0.264
O3 C4 #6 C3 #5 H3 6 1 1 5 0 -53.869 0.187 -0.654 1.072 0.279
O3 C4 #6 C5 #7 O4 6 1 1 6 0 -63.222 1.416 0.408 1.397 0.961
O3 C4 #6 C5 #7 H5 6 1 1 5 0 53.639 0.182 -0.654 1.072 0.279
O4 C5 #7 C4 #6 H4 6 1 1 5 0 52.183 0.153 -0.654 1.072 0.279
O4 C5 #7 C6 #8 C10 6 1 1 1 0 64.382 0.942 -0.688 1.757 0.477
O4 C5 #7 C6 #8 H6 6 1 1 5 0 -56.058 0.231 -0.654 1.072 0.279
C10 C6 #8 C5 #7 H5 1 1 1 5 0 -54.449 0.094 0.639 -0.630 0.264
O5 C10 #16 C6 #8 H6 6 1 1 5 0 -59.290 0.299 -0.654 1.072 0.279
H1 C1 #2 C2 #3 H2 5 1 1 5 0 57.855 -0.775 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H8 5 1 1 5 0 -65.123 -0.933 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H9 5 1 1 5 0 172.678 -0.010 0.284 -1.386 0.314
H2 C2 #3 C9 #13 H10 5 1 1 5 0 55.062 -0.703 0.284 -1.386 0.314
H3 C3 #5 C4 #6 H4 5 1 1 5 0 -170.409 -0.017 0.284 -1.386 0.314
H3 C3 #5 C7 #10 H7 5 1 1 5 0 178.453 0.000 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H5 5 1 1 5 0 169.044 -0.022 0.284 -1.386 0.314
H4 C4 #6 O3 #14 H13 5 1 6 21 0 67.207 0.191 0.596 -0.276 0.346
H5 C5 #7 C6 #8 H6 5 1 1 5 0 -174.889 -0.005 0.284 -1.386 0.314
H5 C5 #7 O4 #15 H14 5 1 6 21 0 -69.300 0.182 0.596 -0.276 0.346
H6 C6 #8 C10 #16 H11 5 1 1 5 0 60.591 -0.840 0.284 -1.386 0.314
H6 C6 #8 C10 #16 H12 5 1 1 5 0 -177.519 -0.001 0.284 -1.386 0.314
H11 C10 #16 O5 #17 H15 5 1 6 21 0 -171.099 0.015 0.596 -0.276 0.346
H12 C10 #16 O5 #17 H15 5 1 6 21 0 71.587 0.175 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 11.5492
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
106.810 18.892 52.904 -34.012 86.773 1.146
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 S1 #1 3.172 1.010 2.161 -1.151 19.914 4.057 0.117
C3 #5 C1 #2 3.000 0.855 1.645 -0.790 9.832 3.938 0.068
C4 #6 S1 #1 4.132 -0.128 0.148 -0.276 -7.670 4.180 0.128
C4 #6 C1 #2 4.405 -0.049 0.016 -0.065 8.974 3.938 0.068
C4 #6 C2 #3 3.713 -0.057 0.142 -0.199 5.188 3.938 0.068
C5 #7 S1 #1 4.585 -0.101 0.038 -0.140 -9.227 4.180 0.128
C5 #7 O1 #4 3.765 -0.068 0.069 -0.137 -10.237 3.771 0.068
C6 #8 S1 #1 3.996 -0.117 0.226 -0.344 -7.928 4.180 0.128
C6 #8 O1 #4 4.205 -0.050 0.016 -0.066 -12.238 3.771 0.068
C6 #8 C3 #5 2.903 1.318 2.294 -0.976 6.613 3.938 0.068
O2 #9 C1 #2 4.064 -0.057 0.026 -0.083 -14.579 3.771 0.068
O2 #9 C2 #3 4.301 -0.045 0.012 -0.057 -11.966 3.771 0.068
O2 #9 O1 #4 3.725 -0.071 0.042 -0.113 20.689 3.558 0.076
O2 #9 C4 #6 2.867 0.881 1.683 -0.802 -13.388 3.771 0.068
C7 #10 C2 #3 3.001 0.851 1.640 -0.788 11.657 3.938 0.068
C7 #10 C5 #7 2.887 1.406 2.415 -1.009 12.108 3.938 0.068
C8 #11 O1 #4 3.001 0.721 1.427 -0.706 -16.325 3.909 0.064
C8 #11 C3 #5 3.673 -0.025 0.229 -0.254 8.919 4.053 0.067
C8 #11 C7 #10 3.244 0.393 0.960 -0.567 13.769 4.053 0.067
N1 #12 S1 #1 3.726 -0.019 0.517 -0.535 16.903 4.162 0.130
N1 #12 C2 #3 3.521 -0.017 0.262 -0.279 -10.880 3.914 0.070
N1 #12 O1 #4 3.773 -0.071 0.064 -0.135 27.100 3.742 0.071
N1 #12 C3 #5 4.476 -0.046 0.012 -0.058 -11.445 3.914 0.070
N1 #12 C7 #10 3.978 -0.069 0.057 -0.126 -23.425 3.914 0.070
C9 #13 S1 #1 4.174 -0.128 0.130 -0.259 0.000 4.180 0.128
C9 #13 C3 #5 3.700 -0.055 0.149 -0.204 0.000 3.938 0.068
C9 #13 C7 #10 4.429 -0.048 0.015 -0.063 0.000 3.938 0.068
C9 #13 C8 #11 3.019 1.139 2.039 -0.900 0.000 4.053 0.067
C9 #13 N1 #12 3.767 -0.066 0.113 -0.179 0.000 3.914 0.070
O3 #14 C2 #3 4.130 -0.054 0.021 -0.075 -15.124 3.771 0.068
O3 #14 O1 #4 2.840 0.471 1.130 -0.659 32.814 3.558 0.076
O3 #14 C6 #8 3.761 -0.068 0.070 -0.138 -12.443 3.771 0.068
O3 #14 C7 #10 3.771 -0.068 0.068 -0.136 -22.607 3.771 0.068
O4 #15 C3 #5 3.771 -0.068 0.068 -0.136 -12.410 3.771 0.068
O4 #15 O2 #9 3.702 -0.072 0.046 -0.118 25.278 3.558 0.076
O4 #15 C7 #10 4.168 -0.052 0.018 -0.070 -27.300 3.771 0.068
O4 #15 O3 #14 2.840 0.472 1.131 -0.659 39.851 3.558 0.076
C10 #16 S1 #1 5.037 -0.064 0.011 -0.075 -8.408 4.180 0.128
C10 #16 C3 #5 4.297 -0.055 0.022 -0.076 5.988 3.938 0.068
C10 #16 C4 #6 3.876 -0.067 0.083 -0.150 4.974 3.938 0.068
C10 #16 C7 #10 3.702 -0.055 0.148 -0.203 9.479 3.938 0.068
C10 #16 O4 #15 2.996 0.454 1.059 -0.605 -15.570 3.771 0.068
O5 #17 C5 #7 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068
O5 #17 O2 #9 2.769 0.706 1.481 -0.775 33.639 3.558 0.076
O5 #17 C7 #10 4.079 -0.057 0.025 -0.081 -27.892 3.771 0.068
H1 #18 O1 #4 3.410 -0.034 0.025 -0.060 0.000 3.325 0.035
H1 #18 C7 #10 3.724 -0.027 0.018 -0.045 0.000 3.599 0.028
H1 #18 N1 #12 3.162 0.002 0.131 -0.129 0.000 3.563 0.030
H1 #18 C9 #13 2.789 0.277 0.570 -0.293 0.000 3.599 0.028
H2 #19 S1 #1 2.925 0.765 1.367 -0.602 0.000 3.929 0.044
H2 #19 C3 #5 2.593 0.717 1.184 -0.467 0.000 3.599 0.028
H2 #19 C7 #10 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028
H2 #19 C8 #11 3.444 -0.013 0.076 -0.089 0.000 3.763 0.025
H2 #19 H1 #18 2.475 0.057 0.198 -0.141 0.000 2.970 0.022
H3 #20 S1 #1 2.969 0.628 1.174 -0.546 0.000 3.929 0.044
H3 #20 C1 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H3 #20 C2 #3 2.623 0.627 1.061 -0.434 0.000 3.599 0.028
H3 #20 C5 #7 2.796 0.268 0.556 -0.289 0.000 3.599 0.028
H3 #20 C6 #8 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028
H3 #20 O2 #9 2.725 0.134 0.391 -0.257 0.000 3.325 0.035
H3 #20 O3 #14 2.619 0.271 0.603 -0.332 0.000 3.325 0.035
H3 #20 H2 #19 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H4 #21 O1 #4 2.607 0.291 0.632 -0.342 0.000 3.325 0.035
H4 #21 C6 #8 2.835 0.216 0.480 -0.264 0.000 3.599 0.028
H4 #21 O2 #9 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035
H4 #21 C7 #10 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H4 #21 O4 #15 2.616 0.276 0.611 -0.334 0.000 3.325 0.035
H4 #21 H3 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H5 #22 C3 #5 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H5 #22 O2 #9 2.749 0.111 0.355 -0.243 0.000 3.325 0.035
H5 #22 C7 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H5 #22 O3 #14 2.604 0.296 0.641 -0.344 0.000 3.325 0.035
H5 #22 C10 #16 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H5 #22 H3 #20 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H5 #22 H4 #21 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #23 S1 #1 4.279 -0.036 0.015 -0.051 0.000 3.929 0.044
H6 #23 C3 #5 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H6 #23 C4 #6 2.802 0.259 0.543 -0.285 0.000 3.599 0.028
H6 #23 C7 #10 2.623 0.625 1.059 -0.434 0.000 3.599 0.028
H6 #23 O4 #15 2.696 0.164 0.440 -0.275 0.000 3.325 0.035
H6 #23 O5 #17 2.643 0.234 0.547 -0.313 0.000 3.325 0.035
H6 #23 H4 #21 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022
H6 #23 H5 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H7 #24 C1 #2 2.958 0.100 0.301 -0.201 0.000 3.599 0.028
H7 #24 C2 #3 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028
H7 #24 O1 #4 2.749 0.111 0.354 -0.243 0.000 3.325 0.035
H7 #24 C4 #6 2.771 0.304 0.610 -0.306 0.000 3.599 0.028
H7 #24 C5 #7 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028
H7 #24 C6 #8 2.623 0.625 1.059 -0.434 0.000 3.599 0.028
H7 #24 C8 #11 2.900 0.269 0.540 -0.271 0.000 3.763 0.025
H7 #24 N1 #12 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030
H7 #24 H3 #20 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H7 #24 H4 #21 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022
H7 #24 H6 #23 2.383 0.121 0.301 -0.180 0.000 2.970 0.022
H8 #25 C1 #2 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H8 #25 O1 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H8 #25 C8 #11 3.320 0.005 0.118 -0.113 0.000 3.763 0.025
H8 #25 H1 #18 2.570 0.018 0.128 -0.111 0.000 2.970 0.022
H8 #25 H2 #19 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H9 #26 C1 #2 2.885 0.161 0.397 -0.236 0.000 3.599 0.028
H9 #26 O1 #4 2.638 0.242 0.559 -0.317 0.000 3.325 0.035
H9 #26 C8 #11 2.782 0.469 0.823 -0.354 0.000 3.763 0.025
H9 #26 N1 #12 3.213 -0.009 0.108 -0.117 0.000 3.563 0.030
H9 #26 H2 #19 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H10 #27 C1 #2 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H10 #27 O1 #4 2.638 0.240 0.557 -0.317 0.000 3.325 0.035
H10 #27 H2 #19 2.418 0.093 0.257 -0.164 0.000 2.970 0.022
H11 #28 C5 #7 2.816 0.239 0.515 -0.276 0.000 3.599 0.028
H11 #28 O2 #9 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H11 #28 O4 #15 2.720 0.139 0.399 -0.260 0.000 3.325 0.035
H11 #28 H5 #22 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H11 #28 H6 #23 2.502 0.043 0.175 -0.131 0.000 2.970 0.022
H12 #29 C5 #7 2.796 0.266 0.554 -0.288 0.000 3.599 0.028
H12 #29 O2 #9 2.672 0.194 0.486 -0.292 0.000 3.325 0.035
H12 #29 O4 #15 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035
H12 #29 H5 #22 2.553 0.023 0.139 -0.115 0.000 2.970 0.022
H12 #29 H6 #23 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #30 O1 #4 2.374 -0.018 0.031 -0.049 -30.691 2.469 0.019
H13 #30 C3 #5 2.507 0.392 0.766 -0.374 10.910 3.276 0.033
H13 #30 C5 #7 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033
H13 #30 H3 #20 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021
H13 #30 H4 #21 2.284 0.083 0.238 -0.156 0.000 2.792 0.021
H14 #31 C4 #6 2.446 0.546 0.984 -0.438 11.176 3.276 0.033
H14 #31 C6 #8 3.259 -0.033 0.035 -0.068 8.430 3.276 0.033
H14 #31 O3 #14 2.343 -0.017 0.036 -0.053 -37.738 2.469 0.019
H14 #31 H4 #21 2.686 -0.020 0.035 -0.054 0.000 2.792 0.021
H14 #31 H5 #22 2.312 0.064 0.208 -0.144 0.000 2.792 0.021
H15 #32 C6 #8 2.460 0.508 0.931 -0.423 11.115 3.276 0.033
H15 #32 O2 #9 2.262 -0.010 0.056 -0.067 -32.170 2.469 0.019
H15 #32 C7 #10 3.533 -0.028 0.012 -0.040 18.906 3.276 0.033
H15 #32 H6 #23 2.764 -0.021 0.024 -0.045 0.000 2.792 0.021
H15 #32 H11 #28 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021
H15 #32 H12 #29 2.329 0.055 0.192 -0.138 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI 981051407
New Structure Name/Conformational Index: CEWCUC10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO O1 #2 OP C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB
C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB
H10 #21 HC H11 #22 HC H12 #23 HC H13 #24 HC
H14 #25 HC H15 #26 HC H16 #27 HC H17 #28 HC
H18 #29 HC H19 #30 HC H20 #31 HC H21 #32 HC
H22 #33 HC H23 #34 HC H24 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 32 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37
C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37
H10 #21 5 H11 #22 5 H12 #23 5 H13 #24 5
H14 #25 5 H15 #26 5 H16 #27 5 H17 #28 5
H18 #29 5 H19 #30 5 H20 #31 5 H21 #32 5
H22 #33 5 H23 #34 5 H24 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000
C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000
H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 H13 #24 0.000
H14 #25 0.000 H15 #26 0.000 H16 #27 0.000 H17 #28 0.000
H18 #29 0.000 H19 #30 0.000 H20 #31 0.000 H21 #32 0.000
H22 #33 0.000 H23 #34 0.000 H24 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.117 O1 #2 -0.700 C1 #3 -0.139 C2 #4 -0.150
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.139 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150
C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.139 C14 #16 -0.150
C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150
H10 #21 0.150 H11 #22 0.150 H12 #23 0.150 H13 #24 0.150
H14 #25 0.150 H15 #26 0.150 H16 #27 0.150 H17 #28 0.150
H18 #29 0.150 H19 #30 0.150 H20 #31 0.150 H21 #32 0.150
H22 #33 0.150 H23 #34 0.150 H24 #35 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.91584
Bond Stretching 5.71722
Angle Bending 1.41243
Out-of-Plane Bending 0.00210
Stretch-Bend -0.95397
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.02875
Total Torsion 0.02875
Nonbonded
vdW Repulsion 78.51308
vdW Attraction -40.50741
Net vdW 38.00567
Electrostatic 69.70364
RMS gradient = 3.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 32 0 1.520 1.510 0.010 0.064 8.296
P1 #1 C1 #3 25 37 0 1.804 1.755 0.049 0.564 3.586
P1 #1 C7 #9 25 37 0 1.804 1.755 0.049 0.565 3.586
P1 #1 C13 #15 25 37 0 1.804 1.755 0.049 0.563 3.586
C1 #3 C2 #4 37 37 0 1.404 1.374 0.030 0.342 5.573
C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.307 5.573
C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.168 5.573
C2 #4 H10 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #5 C4 #6 37 37 0 1.393 1.374 0.019 0.136 5.573
C3 #5 H11 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.394 1.374 0.020 0.147 5.573
C4 #6 H12 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.193 5.573
C5 #7 H13 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #8 H14 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #9 C8 #10 37 37 0 1.404 1.374 0.030 0.340 5.573
C7 #9 C12 #14 37 37 0 1.402 1.374 0.028 0.307 5.573
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.170 5.573
C8 #10 H15 #26 37 5 0 1.089 1.084 0.005 0.011 5.306
C9 #11 C10 #12 37 37 0 1.393 1.374 0.019 0.138 5.573
C9 #11 H16 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #12 C11 #13 37 37 0 1.394 1.374 0.020 0.147 5.573
C10 #12 H17 #28 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.193 5.573
C11 #13 H18 #29 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #14 H19 #30 37 5 0 1.087 1.084 0.003 0.003 5.306
C13 #15 C14 #16 37 37 0 1.404 1.374 0.030 0.342 5.573
C13 #15 C18 #20 37 37 0 1.403 1.374 0.029 0.309 5.573
C14 #16 C15 #17 37 37 0 1.395 1.374 0.021 0.169 5.573
C14 #16 H20 #31 37 5 0 1.089 1.084 0.005 0.011 5.306
C15 #17 C16 #18 37 37 0 1.393 1.374 0.019 0.138 5.573
C15 #17 H21 #32 37 5 0 1.087 1.084 0.003 0.004 5.306
C16 #18 C17 #19 37 37 0 1.394 1.374 0.020 0.148 5.573
C16 #18 H22 #33 37 5 0 1.087 1.084 0.003 0.003 5.306
C17 #19 C18 #20 37 37 0 1.396 1.374 0.022 0.191 5.573
C17 #19 H23 #34 37 5 0 1.087 1.084 0.003 0.004 5.306
C18 #20 H24 #35 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 5.7172
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 C1 32 25 37 0 110.846 113.430 -2.584 0.163 1.097
O1 P1 #1 C7 32 25 37 0 110.844 113.430 -2.586 0.164 1.097
O1 P1 #1 C13 32 25 37 0 110.850 113.430 -2.580 0.163 1.097
C1 P1 #1 C7 37 25 37 0 108.061 107.124 0.937 0.018 0.947
C1 P1 #1 C13 37 25 37 0 108.060 107.124 0.936 0.018 0.947
C7 P1 #1 C13 37 25 37 0 108.063 107.124 0.939 0.018 0.947
P1 C1 #3 C2 25 37 37 0 118.638 121.600 -2.962 0.141 0.718
P1 C1 #3 C6 25 37 37 0 122.671 121.600 1.071 0.018 0.718
C2 C1 #3 C6 37 37 37 0 118.690 119.977 -1.287 0.025 0.669
C1 C2 #4 C3 37 37 37 0 120.749 119.977 0.772 0.009 0.669
C1 C2 #4 H10 37 37 5 0 119.619 120.571 -0.952 0.011 0.563
C3 C2 #4 H10 37 37 5 0 119.631 120.571 -0.940 0.011 0.563
C2 C3 #5 C4 37 37 37 0 119.942 119.977 -0.035 0.000 0.669
C2 C3 #5 H11 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C4 C3 #5 H11 37 37 5 0 120.116 120.571 -0.455 0.003 0.563
C3 C4 #6 C5 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C3 C4 #6 H12 37 37 5 0 119.980 120.571 -0.591 0.004 0.563
C5 C4 #6 H12 37 37 5 0 120.040 120.571 -0.531 0.003 0.563
C4 C5 #7 C6 37 37 37 0 120.141 119.977 0.164 0.000 0.669
C4 C5 #7 H13 37 37 5 0 119.893 120.571 -0.678 0.006 0.563
C6 C5 #7 H13 37 37 5 0 119.965 120.571 -0.606 0.005 0.563
C1 C6 #8 C5 37 37 37 0 120.498 119.977 0.521 0.004 0.669
C1 C6 #8 H14 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C5 C6 #8 H14 37 37 5 0 118.688 120.571 -1.883 0.044 0.563
P1 C7 #9 C8 25 37 37 0 118.639 121.600 -2.961 0.141 0.718
P1 C7 #9 C12 25 37 37 0 122.666 121.600 1.066 0.018 0.718
C8 C7 #9 C12 37 37 37 0 118.694 119.977 -1.283 0.024 0.669
C7 C8 #10 C9 37 37 37 0 120.749 119.977 0.772 0.009 0.669
C7 C8 #10 H15 37 37 5 0 119.623 120.571 -0.948 0.011 0.563
C9 C8 #10 H15 37 37 5 0 119.626 120.571 -0.945 0.011 0.563
C8 C9 #11 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669
C8 C9 #11 H16 37 37 5 0 119.943 120.571 -0.628 0.005 0.563
C10 C9 #11 H16 37 37 5 0 120.120 120.571 -0.451 0.003 0.563
C9 C10 #12 C11 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C9 C10 #12 H17 37 37 5 0 119.969 120.571 -0.602 0.004 0.563
C11 C10 #12 H17 37 37 5 0 120.051 120.571 -0.520 0.003 0.563
C10 C11 #13 C12 37 37 37 0 120.144 119.977 0.167 0.000 0.669
C10 C11 #13 H18 37 37 5 0 119.887 120.571 -0.684 0.006 0.563
C12 C11 #13 H18 37 37 5 0 119.969 120.571 -0.602 0.004 0.563
C7 C12 #14 C11 37 37 37 0 120.496 119.977 0.519 0.004 0.669
C7 C12 #14 H19 37 37 5 0 120.818 120.571 0.247 0.001 0.563
C11 C12 #14 H19 37 37 5 0 118.685 120.571 -1.886 0.044 0.563
P1 C13 #15 C14 25 37 37 0 118.639 121.600 -2.961 0.141 0.718
P1 C13 #15 C18 25 37 37 0 122.673 121.600 1.073 0.018 0.718
C14 C13 #15 C18 37 37 37 0 118.686 119.977 -1.291 0.025 0.669
C13 C14 #16 C15 37 37 37 0 120.754 119.977 0.777 0.009 0.669
C13 C14 #16 H20 37 37 5 0 119.619 120.571 -0.952 0.011 0.563
C15 C14 #16 H20 37 37 5 0 119.626 120.571 -0.945 0.011 0.563
C14 C15 #17 C16 37 37 37 0 119.935 119.977 -0.042 0.000 0.669
C14 C15 #17 H21 37 37 5 0 119.945 120.571 -0.626 0.005 0.563
C16 C15 #17 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563
C15 C16 #18 C17 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C15 C16 #18 H22 37 37 5 0 119.971 120.571 -0.600 0.004 0.563
C17 C16 #18 H22 37 37 5 0 120.049 120.571 -0.522 0.003 0.563
C16 C17 #19 C18 37 37 37 0 120.146 119.977 0.169 0.000 0.669
C16 C17 #19 H23 37 37 5 0 119.884 120.571 -0.687 0.006 0.563
C18 C17 #19 H23 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C13 C18 #20 C17 37 37 37 0 120.498 119.977 0.521 0.004 0.669
C13 C18 #20 H24 37 37 5 0 120.812 120.571 0.241 0.001 0.563
C17 C18 #20 H24 37 37 5 0 118.689 120.571 -1.882 0.044 0.563
TOTAL ANGLE STRAIN ENERGY = 1.4124
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 C1 32 25 37 0 110.846 -2.584 0.010 -0.020 0.300
C1 P1 #1 O1 37 25 32 0 110.846 -2.584 0.049 -0.096 0.300
O1 P1 #1 C7 32 25 37 0 110.844 -2.586 0.010 -0.020 0.300
C7 P1 #1 O1 37 25 32 0 110.844 -2.586 0.049 -0.096 0.300
O1 P1 #1 C13 32 25 37 0 110.850 -2.580 0.010 -0.020 0.300
C13 P1 #1 O1 37 25 32 0 110.850 -2.580 0.049 -0.095 0.300
C1 P1 #1 C7 37 25 37 0 108.061 0.937 0.049 0.035 0.300
C7 P1 #1 C1 37 25 37 0 108.061 0.937 0.049 0.035 0.300
C1 P1 #1 C13 37 25 37 0 108.060 0.936 0.049 0.035 0.300
C13 P1 #1 C1 37 25 37 0 108.060 0.936 0.049 0.035 0.300
C7 P1 #1 C13 37 25 37 0 108.063 0.939 0.049 0.035 0.300
C13 P1 #1 C7 37 25 37 0 108.063 0.939 0.049 0.035 0.300
P1 C1 #3 C2 25 37 37 0 118.638 -2.962 0.049 -0.183 0.500
C2 C1 #3 P1 37 37 25 0 118.638 -2.962 0.030 -0.067 0.300
P1 C1 #3 C6 25 37 37 0 122.671 1.071 0.049 0.066 0.500
C6 C1 #3 P1 37 37 25 0 122.671 1.071 0.028 0.023 0.300
C2 C1 #3 C6 37 37 37 0 118.690 -1.287 0.030 0.040 -0.411
C6 C1 #3 C2 37 37 37 0 118.690 -1.287 0.028 0.038 -0.411
C1 C2 #4 C3 37 37 37 0 120.749 0.772 0.030 -0.024 -0.411
C3 C2 #4 C1 37 37 37 0 120.749 0.772 0.021 -0.017 -0.411
C1 C2 #4 H10 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250
H10 C2 #4 C1 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279
C3 C2 #4 H10 37 37 5 0 119.631 -0.940 0.021 -0.012 0.250
H10 C2 #4 C3 5 37 37 0 119.631 -0.940 0.005 -0.004 0.279
C2 C3 #5 C4 37 37 37 0 119.942 -0.035 0.021 0.001 -0.411
C4 C3 #5 C2 37 37 37 0 119.942 -0.035 0.019 0.001 -0.411
C2 C3 #5 H11 37 37 5 0 119.941 -0.630 0.021 -0.008 0.250
H11 C3 #5 C2 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279
C4 C3 #5 H11 37 37 5 0 120.116 -0.455 0.019 -0.005 0.250
H11 C3 #5 C4 5 37 37 0 120.116 -0.455 0.003 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C5 C4 #6 C3 37 37 37 0 119.980 0.003 0.020 0.000 -0.411
C3 C4 #6 H12 37 37 5 0 119.980 -0.591 0.019 -0.007 0.250
H12 C4 #6 C3 5 37 37 0 119.980 -0.591 0.003 -0.001 0.279
C5 C4 #6 H12 37 37 5 0 120.040 -0.531 0.020 -0.007 0.250
H12 C4 #6 C5 5 37 37 0 120.040 -0.531 0.003 -0.001 0.279
C4 C5 #7 C6 37 37 37 0 120.141 0.164 0.020 -0.003 -0.411
C6 C5 #7 C4 37 37 37 0 120.141 0.164 0.022 -0.004 -0.411
C4 C5 #7 H13 37 37 5 0 119.893 -0.678 0.020 -0.008 0.250
H13 C5 #7 C4 5 37 37 0 119.893 -0.678 0.003 -0.002 0.279
C6 C5 #7 H13 37 37 5 0 119.965 -0.606 0.022 -0.009 0.250
H13 C5 #7 C6 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279
C1 C6 #8 C5 37 37 37 0 120.498 0.521 0.028 -0.015 -0.411
C5 C6 #8 C1 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411
C1 C6 #8 H14 37 37 5 0 120.814 0.243 0.028 0.004 0.250
H14 C6 #8 C1 5 37 37 0 120.814 0.243 0.003 0.001 0.279
C5 C6 #8 H14 37 37 5 0 118.688 -1.883 0.022 -0.027 0.250
H14 C6 #8 C5 5 37 37 0 118.688 -1.883 0.003 -0.004 0.279
P1 C7 #9 C8 25 37 37 0 118.639 -2.961 0.049 -0.183 0.500
C8 C7 #9 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300
P1 C7 #9 C12 25 37 37 0 122.666 1.066 0.049 0.066 0.500
C12 C7 #9 P1 37 37 25 0 122.666 1.066 0.028 0.023 0.300
C8 C7 #9 C12 37 37 37 0 118.694 -1.283 0.030 0.040 -0.411
C12 C7 #9 C8 37 37 37 0 118.694 -1.283 0.028 0.038 -0.411
C7 C8 #10 C9 37 37 37 0 120.749 0.772 0.030 -0.024 -0.411
C9 C8 #10 C7 37 37 37 0 120.749 0.772 0.021 -0.017 -0.411
C7 C8 #10 H15 37 37 5 0 119.623 -0.948 0.030 -0.018 0.250
H15 C8 #10 C7 5 37 37 0 119.623 -0.948 0.005 -0.004 0.279
C9 C8 #10 H15 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250
H15 C8 #10 C9 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279
C8 C9 #11 C10 37 37 37 0 119.937 -0.040 0.021 0.001 -0.411
C10 C9 #11 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C8 C9 #11 H16 37 37 5 0 119.943 -0.628 0.021 -0.008 0.250
H16 C9 #11 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279
C10 C9 #11 H16 37 37 5 0 120.120 -0.451 0.019 -0.005 0.250
H16 C9 #11 C10 5 37 37 0 120.120 -0.451 0.003 -0.001 0.279
C9 C10 #12 C11 37 37 37 0 119.979 0.002 0.019 0.000 -0.411
C11 C10 #12 C9 37 37 37 0 119.979 0.002 0.020 0.000 -0.411
C9 C10 #12 H17 37 37 5 0 119.969 -0.602 0.019 -0.007 0.250
H17 C10 #12 C9 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279
C11 C10 #12 H17 37 37 5 0 120.051 -0.520 0.020 -0.006 0.250
H17 C10 #12 C11 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C10 C11 #13 C12 37 37 37 0 120.144 0.167 0.020 -0.003 -0.411
C12 C11 #13 C10 37 37 37 0 120.144 0.167 0.022 -0.004 -0.411
C10 C11 #13 H18 37 37 5 0 119.887 -0.684 0.020 -0.008 0.250
H18 C11 #13 C10 5 37 37 0 119.887 -0.684 0.003 -0.002 0.279
C12 C11 #13 H18 37 37 5 0 119.969 -0.602 0.022 -0.008 0.250
H18 C11 #13 C12 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279
C7 C12 #14 C11 37 37 37 0 120.496 0.519 0.028 -0.015 -0.411
C11 C12 #14 C7 37 37 37 0 120.496 0.519 0.022 -0.012 -0.411
C7 C12 #14 H19 37 37 5 0 120.818 0.247 0.028 0.004 0.250
H19 C12 #14 C7 5 37 37 0 120.818 0.247 0.003 0.001 0.279
C11 C12 #14 H19 37 37 5 0 118.685 -1.886 0.022 -0.027 0.250
H19 C12 #14 C11 5 37 37 0 118.685 -1.886 0.003 -0.004 0.279
P1 C13 #15 C14 25 37 37 0 118.639 -2.961 0.049 -0.182 0.500
C14 C13 #15 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300
P1 C13 #15 C18 25 37 37 0 122.673 1.073 0.049 0.066 0.500
C18 C13 #15 P1 37 37 25 0 122.673 1.073 0.029 0.023 0.300
C14 C13 #15 C18 37 37 37 0 118.686 -1.291 0.030 0.040 -0.411
C18 C13 #15 C14 37 37 37 0 118.686 -1.291 0.029 0.038 -0.411
C13 C14 #16 C15 37 37 37 0 120.754 0.777 0.030 -0.024 -0.411
C15 C14 #16 C13 37 37 37 0 120.754 0.777 0.021 -0.017 -0.411
C13 C14 #16 H20 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250
H20 C14 #16 C13 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279
C15 C14 #16 H20 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250
H20 C14 #16 C15 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279
C14 C15 #17 C16 37 37 37 0 119.935 -0.042 0.021 0.001 -0.411
C16 C15 #17 C14 37 37 37 0 119.935 -0.042 0.019 0.001 -0.411
C14 C15 #17 H21 37 37 5 0 119.945 -0.626 0.021 -0.008 0.250
H21 C15 #17 C14 5 37 37 0 119.945 -0.626 0.003 -0.001 0.279
C16 C15 #17 H21 37 37 5 0 120.119 -0.452 0.019 -0.005 0.250
H21 C15 #17 C16 5 37 37 0 120.119 -0.452 0.003 -0.001 0.279
C15 C16 #18 C17 37 37 37 0 119.979 0.002 0.019 0.000 -0.411
C17 C16 #18 C15 37 37 37 0 119.979 0.002 0.020 0.000 -0.411
C15 C16 #18 H22 37 37 5 0 119.971 -0.600 0.019 -0.007 0.250
H22 C16 #18 C15 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279
C17 C16 #18 H22 37 37 5 0 120.049 -0.522 0.020 -0.006 0.250
H22 C16 #18 C17 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279
C16 C17 #19 C18 37 37 37 0 120.146 0.169 0.020 -0.003 -0.411
C18 C17 #19 C16 37 37 37 0 120.146 0.169 0.022 -0.004 -0.411
C16 C17 #19 H23 37 37 5 0 119.884 -0.687 0.020 -0.008 0.250
H23 C17 #19 C16 5 37 37 0 119.884 -0.687 0.003 -0.002 0.279
C18 C17 #19 H23 37 37 5 0 119.970 -0.601 0.022 -0.008 0.250
H23 C17 #19 C18 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279
C13 C18 #20 C17 37 37 37 0 120.498 0.521 0.029 -0.015 -0.411
C17 C18 #20 C13 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411
C13 C18 #20 H24 37 37 5 0 120.812 0.241 0.029 0.004 0.250
H24 C18 #20 C13 5 37 37 0 120.812 0.241 0.003 0.001 0.279
C17 C18 #20 H24 37 37 5 0 118.689 -1.882 0.022 -0.026 0.250
H24 C18 #20 C17 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9540
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P1 C1 C2 C6 #8 25 37 37 37 0.401 0.000 0.035
P1 C1 C6 C2 #4 25 37 37 37 -0.418 0.000 0.035
C2 C1 C6 P1 #1 37 37 37 25 0.401 0.000 0.035
C1 C2 C3 H10 #21 37 37 37 5 0.332 0.000 0.015
C1 C2 H10 C3 #5 37 37 5 37 -0.328 0.000 0.015
C3 C2 H10 C1 #3 37 37 5 37 0.328 0.000 0.015
C2 C3 C4 H11 #22 37 37 37 5 0.251 0.000 0.015
C2 C3 H11 C4 #6 37 37 5 37 -0.251 0.000 0.015
C4 C3 H11 C2 #4 37 37 5 37 0.252 0.000 0.015
C3 C4 C5 H12 #23 37 37 37 5 0.284 0.000 0.015
C3 C4 H12 C5 #7 37 37 5 37 -0.284 0.000 0.015
C5 C4 H12 C3 #5 37 37 5 37 0.284 0.000 0.015
C4 C5 C6 H13 #24 37 37 37 5 0.228 0.000 0.015
C4 C5 H13 C6 #8 37 37 5 37 -0.228 0.000 0.015
C6 C5 H13 C4 #6 37 37 5 37 0.228 0.000 0.015
C1 C6 C5 H14 #25 37 37 37 5 -0.127 0.000 0.015
C1 C6 H14 C5 #7 37 37 5 37 0.128 0.000 0.015
C5 C6 H14 C1 #3 37 37 5 37 -0.125 0.000 0.015
P1 C7 C8 C12 #14 25 37 37 37 0.406 0.000 0.035
P1 C7 C12 C8 #10 25 37 37 37 -0.423 0.000 0.035
C8 C7 C12 P1 #1 37 37 37 25 0.406 0.000 0.035
C7 C8 C9 H15 #26 37 37 37 5 0.335 0.000 0.015
C7 C8 H15 C9 #11 37 37 5 37 -0.331 0.000 0.015
C9 C8 H15 C7 #9 37 37 5 37 0.331 0.000 0.015
C8 C9 C10 H16 #27 37 37 37 5 0.241 0.000 0.015
C8 C9 H16 C10 #12 37 37 5 37 -0.241 0.000 0.015
C10 C9 H16 C8 #10 37 37 5 37 0.241 0.000 0.015
C9 C10 C11 H17 #28 37 37 37 5 0.301 0.000 0.015
C9 C10 H17 C11 #13 37 37 5 37 -0.301 0.000 0.015
C11 C10 H17 C9 #11 37 37 5 37 0.302 0.000 0.015
C10 C11 C12 H18 #29 37 37 37 5 0.215 0.000 0.015
C10 C11 H18 C12 #14 37 37 5 37 -0.214 0.000 0.015
C12 C11 H18 C10 #12 37 37 5 37 0.214 0.000 0.015
C7 C12 C11 H19 #30 37 37 37 5 -0.132 0.000 0.015
C7 C12 H19 C11 #13 37 37 5 37 0.132 0.000 0.015
C11 C12 H19 C7 #9 37 37 5 37 -0.129 0.000 0.015
P1 C13 C14 C18 #20 25 37 37 37 0.401 0.000 0.035
P1 C13 C18 C14 #16 25 37 37 37 -0.418 0.000 0.035
C14 C13 C18 P1 #1 37 37 37 25 0.401 0.000 0.035
C13 C14 C15 H20 #31 37 37 37 5 0.327 0.000 0.015
C13 C14 H20 C15 #17 37 37 5 37 -0.323 0.000 0.015
C15 C14 H20 C13 #15 37 37 5 37 0.323 0.000 0.015
C14 C15 C16 H21 #32 37 37 37 5 0.248 0.000 0.015
C14 C15 H21 C16 #18 37 37 5 37 -0.248 0.000 0.015
C16 C15 H21 C14 #16 37 37 5 37 0.248 0.000 0.015
C15 C16 C17 H22 #33 37 37 37 5 0.294 0.000 0.015
C15 C16 H22 C17 #19 37 37 5 37 -0.294 0.000 0.015
C17 C16 H22 C15 #17 37 37 5 37 0.294 0.000 0.015
C16 C17 C18 H23 #34 37 37 37 5 0.226 0.000 0.015
C16 C17 H23 C18 #20 37 37 5 37 -0.225 0.000 0.015
C18 C17 H23 C16 #18 37 37 5 37 0.226 0.000 0.015
C13 C18 C17 H24 #35 37 37 37 5 -0.128 0.000 0.015
C13 C18 H24 C17 #19 37 37 5 37 0.128 0.000 0.015
C17 C18 H24 C13 #15 37 37 5 37 -0.125 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0021
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #3 C2 #4 C3 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000
P1 C1 #3 C2 #4 H10 25 37 37 5 0 1.098 0.003 0.000 7.000 0.000
P1 C1 #3 C6 #8 C5 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000
P1 C1 #3 C6 #8 H14 25 37 37 5 0 -0.868 0.002 0.000 7.000 0.000
P1 C7 #9 C8 #10 C9 25 37 37 37 0 -179.286 0.001 0.000 7.000 0.000
P1 C7 #9 C8 #10 H15 25 37 37 5 0 1.099 0.003 0.000 7.000 0.000
P1 C7 #9 C12 #14 C11 25 37 37 37 0 179.283 0.001 0.000 7.000 0.000
P1 C7 #9 C12 #14 H19 25 37 37 5 0 -0.871 0.002 0.000 7.000 0.000
P1 C13 #15 C14 #16 C15 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000
P1 C13 #15 C14 #16 H20 25 37 37 5 0 1.094 0.003 0.000 7.000 0.000
P1 C13 #15 C18 #20 C17 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000
P1 C13 #15 C18 #20 H24 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000
O1 P1 #1 C1 #3 C2 32 25 37 37 0 -36.439 0.000 0.000 0.000 0.000
O1 P1 #1 C1 #3 C6 32 25 37 37 0 144.037 0.000 0.000 0.000 0.000
O1 P1 #1 C7 #9 C8 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000
O1 P1 #1 C7 #9 C12 32 25 37 37 0 144.044 0.000 0.000 0.000 0.000
O1 P1 #1 C13 #15 C14 32 25 37 37 0 -36.436 0.000 0.000 0.000 0.000
O1 P1 #1 C13 #15 C18 32 25 37 37 0 144.040 0.000 0.000 0.000 0.000
C1 P1 #1 C7 #9 C8 37 25 37 37 0 85.208 0.000 0.000 0.000 0.000
C1 P1 #1 C7 #9 C12 37 25 37 37 0 -94.310 0.000 0.000 0.000 0.000
C1 P1 #1 C13 #15 C14 37 25 37 37 0 -158.086 0.000 0.000 0.000 0.000
C1 P1 #1 C13 #15 C18 37 25 37 37 0 22.390 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H11 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H13 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C2 C1 #3 P1 #1 C7 37 37 25 37 0 -158.084 0.000 0.000 0.000 0.000
C2 C1 #3 P1 #1 C13 37 37 25 37 0 85.213 0.000 0.000 0.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.243 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 H14 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.109 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H12 37 37 37 5 0 -179.782 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.125 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H13 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 H10 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H14 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H11 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000
C6 C1 #3 P1 #1 C7 37 37 25 37 0 22.392 0.000 0.000 0.000 0.000
C6 C1 #3 P1 #1 C13 37 37 25 37 0 -94.311 0.000 0.000 0.000 0.000
C6 C1 #3 C2 #4 H10 37 37 37 5 0 -179.359 0.001 0.000 7.000 0.000
C6 C5 #7 C4 #6 H12 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C7 P1 #1 C13 #15 C14 37 25 37 37 0 85.212 0.000 0.000 0.000 0.000
C7 P1 #1 C13 #15 C18 37 25 37 37 0 -94.311 0.000 0.000 0.000 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.073 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 H16 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 H18 37 37 37 5 0 179.793 0.000 0.000 7.000 0.000
C8 C7 #9 P1 #1 C13 37 37 25 37 0 -158.091 0.000 0.000 0.000 0.000
C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.235 0.000 0.000 7.000 0.000
C8 C7 #9 C12 #14 H19 37 37 37 5 0 179.612 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.127 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H17 37 37 37 5 0 -179.779 0.000 0.000 7.000 0.000
C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.251 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 H18 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C10 C9 #11 C8 #10 H15 37 37 37 5 0 179.542 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 H19 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000
C11 C10 #12 C9 #11 H16 37 37 37 5 0 179.595 0.000 0.000 7.000 0.000
C12 C7 #9 P1 #1 C13 37 37 25 37 0 22.391 0.000 0.000 0.000 0.000
C12 C7 #9 C8 #10 H15 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000
C12 C11 #13 C10 #12 H17 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
C13 C14 #16 C15 #17 C16 37 37 37 37 0 -0.083 0.000 0.000 7.000 0.000
C13 C14 #16 C15 #17 H21 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000
C13 C18 #20 C17 #19 C16 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000
C13 C18 #20 C17 #19 H23 37 37 37 5 0 179.787 0.000 0.000 7.000 0.000
C14 C13 #15 C18 #20 C17 37 37 37 37 0 -0.242 0.000 0.000 7.000 0.000
C14 C13 #15 C18 #20 H24 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000
C14 C15 #17 C16 #18 C17 37 37 37 37 0 -0.117 0.000 0.000 7.000 0.000
C14 C15 #17 C16 #18 H22 37 37 37 5 0 -179.777 0.000 0.000 7.000 0.000
C15 C14 #16 C13 #15 C18 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000
C15 C16 #18 C17 #19 C18 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000
C15 C16 #18 C17 #19 H23 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000
C16 C15 #17 C14 #16 H20 37 37 37 5 0 179.541 0.000 0.000 7.000 0.000
C16 C17 #19 C18 #20 H24 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C17 C16 #18 C15 #17 H21 37 37 37 5 0 179.597 0.000 0.000 7.000 0.000
C18 C13 #15 C14 #16 H20 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000
C18 C17 #19 C16 #18 H22 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
H10 C2 #4 C3 #5 H11 5 37 37 5 0 -0.177 0.000 0.000 7.000 0.000
H11 C3 #5 C4 #6 H12 5 37 37 5 0 -0.072 0.000 0.000 7.000 0.000
H12 C4 #6 C5 #7 H13 5 37 37 5 0 0.061 0.000 0.000 7.000 0.000
H13 C5 #7 C6 #8 H14 5 37 37 5 0 -0.065 0.000 0.000 7.000 0.000
H15 C8 #10 C9 #11 H16 5 37 37 5 0 -0.180 0.000 0.000 7.000 0.000
H16 C9 #11 C10 #12 H17 5 37 37 5 0 -0.057 0.000 0.000 7.000 0.000
H17 C10 #12 C11 #13 H18 5 37 37 5 0 0.042 0.000 0.000 7.000 0.000
H18 C11 #13 C12 #14 H19 5 37 37 5 0 -0.057 0.000 0.000 7.000 0.000
H20 C14 #16 C15 #17 H21 5 37 37 5 0 -0.173 0.000 0.000 7.000 0.000
H21 C15 #17 C16 #18 H22 5 37 37 5 0 -0.064 0.000 0.000 7.000 0.000
H22 C16 #18 C17 #19 H23 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000
H23 C17 #19 C18 #20 H24 5 37 37 5 0 -0.068 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0288
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.709 38.006 78.513 -40.507 69.704 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C3 #5 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C3 #5 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C4 #6 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C4 #6 C1 #3 2.808 3.783 5.580 -1.798 1.817 4.193 0.068
C5 #7 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125
C5 #7 C2 #4 2.785 4.091 5.983 -1.892 1.976 4.193 0.068
C6 #8 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C6 #8 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C7 #9 C2 #4 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C7 #9 C5 #7 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C7 #9 C6 #8 3.214 0.785 1.545 -0.760 1.591 4.193 0.068
C8 #10 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C8 #10 C1 #3 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C8 #10 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C8 #10 C6 #8 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C9 #11 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C9 #11 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C9 #11 C6 #8 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C10 #12 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C10 #12 C7 #9 2.808 3.782 5.580 -1.798 1.817 4.193 0.068
C11 #13 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125
C11 #13 C6 #8 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C11 #13 C8 #10 2.785 4.091 5.983 -1.892 1.976 4.193 0.068
C12 #14 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C12 #14 C1 #3 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C12 #14 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C12 #14 C9 #11 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
C13 #15 C2 #4 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C13 #15 C6 #8 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C13 #15 C8 #10 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C13 #15 C11 #13 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C13 #15 C12 #14 3.214 0.786 1.546 -0.760 1.591 4.193 0.068
C14 #16 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064
C14 #16 C1 #3 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068
C14 #16 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C14 #16 C7 #9 3.651 0.041 0.375 -0.334 1.403 4.193 0.068
C14 #16 C8 #10 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068
C14 #16 C12 #14 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C15 #17 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125
C15 #17 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064
C15 #17 C12 #14 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C16 #18 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125
C16 #18 C13 #15 2.808 3.782 5.579 -1.797 1.817 4.193 0.068
C17 #19 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125
C17 #19 C1 #3 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068
C17 #19 C12 #14 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C17 #19 C14 #16 2.785 4.092 5.984 -1.892 1.976 4.193 0.068
C18 #20 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064
C18 #20 C1 #3 3.214 0.785 1.545 -0.760 1.591 4.193 0.068
C18 #20 C2 #4 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068
C18 #20 C3 #5 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068
C18 #20 C5 #7 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068
C18 #20 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C18 #20 C7 #9 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068
C18 #20 C12 #14 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068
C18 #20 C15 #17 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
H10 #21 P1 #1 2.878 0.154 0.547 -0.393 14.250 3.449 0.061
H10 #21 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H10 #21 C4 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H10 #21 C5 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #21 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #21 C13 #15 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H10 #21 C18 #20 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H11 #22 C1 #3 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H11 #22 C5 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H11 #22 C6 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H11 #22 H10 #21 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H12 #23 C1 #3 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H12 #23 C2 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H12 #23 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #23 H11 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H13 #24 C1 #3 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H13 #24 C2 #4 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H13 #24 C3 #5 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H13 #24 H12 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H14 #25 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H14 #25 C2 #4 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H14 #25 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H14 #25 C4 #6 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H14 #25 C7 #9 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H14 #25 C8 #10 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H14 #25 C11 #13 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H14 #25 C12 #14 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H14 #25 C13 #15 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H14 #25 C18 #20 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H14 #25 H13 #24 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H15 #26 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061
H15 #26 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H15 #26 C1 #3 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H15 #26 C6 #8 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H15 #26 C10 #12 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H15 #26 C11 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H15 #26 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H16 #27 C7 #9 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H16 #27 C11 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H16 #27 C12 #14 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H16 #27 H15 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H17 #28 C7 #9 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H17 #28 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H17 #28 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H17 #28 H16 #27 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H18 #29 C7 #9 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H18 #29 C8 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H18 #29 C9 #11 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025
H18 #29 H17 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H19 #30 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H19 #30 C1 #3 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H19 #30 C6 #8 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H19 #30 C8 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H19 #30 C9 #11 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H19 #30 C10 #12 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H19 #30 C13 #15 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H19 #30 C14 #16 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H19 #30 C17 #19 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H19 #30 C18 #20 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H19 #30 H18 #29 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H20 #31 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061
H20 #31 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034
H20 #31 C7 #9 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025
H20 #31 C12 #14 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025
H20 #31 C16 #18 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H20 #31 C17 #19 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H20 #31 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H21 #32 C13 #15 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025
H21 #32 C17 #19 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H21 #32 C18 #20 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H21 #32 H20 #31 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H22 #33 C13 #15 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025
H22 #33 C14 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H22 #33 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H22 #33 H21 #32 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H23 #34 C13 #15 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025
H23 #34 C14 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H23 #34 C15 #17 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H23 #34 H22 #33 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H24 #35 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061
H24 #35 C1 #3 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025
H24 #35 C2 #4 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025
H24 #35 C5 #7 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025
H24 #35 C6 #8 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025
H24 #35 C7 #9 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025
H24 #35 C12 #14 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H24 #35 C14 #16 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H24 #35 C15 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H24 #35 C16 #18 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H24 #35 H23 #34 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-ISOBUTYL-1-METHYLXANTHINE 981051407
New Structure Name/Conformational Index: CEWVIJ10
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NPYL N4 #6 N5B C1 #7 CONN C2 #8 C5B
C3 #9 C5A C4 #10 C=ON C5 #11 C5A C6 #12 CR
C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR
H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
H13 #29 HC H14 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 39 N4 #6 66 C1 #7 3 C2 #8 64
C3 #9 63 C4 #10 3 C5 #11 63 C6 #12 1
C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1
H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
H13 #29 5 H14 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.420 N2 #4 -0.423
N3 #5 0.033 N4 #6 -0.565 C1 #7 0.690 C2 #8 0.290
C3 #9 -0.237 C4 #10 0.715 C5 #11 0.037 C6 #12 0.300
C7 #13 0.300 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
H1 #17 0.270 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -123.17149
Bond Stretching 2.65717
Angle Bending 6.61758
Out-of-Plane Bending -0.00113
Stretch-Bend -0.28951
Bond Torsion
Rotatable Bonds -6.50549
Ring Bonds -1.39244
Total Torsion -7.89793
Nonbonded
vdW Repulsion 53.23810
vdW Attraction -30.77172
Net vdW 22.46639
Electrostatic -146.72406
RMS gradient = 2.71E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #7 7 3 0 1.235 1.222 0.013 0.151 12.950
O2 #2 C4 #10 7 3 0 1.227 1.222 0.005 0.019 12.950
N1 #3 C1 #7 10 3 0 1.412 1.369 0.043 0.699 5.829
N1 #3 C4 #10 10 3 0 1.396 1.369 0.027 0.299 5.829
N1 #3 C6 #12 10 1 0 1.450 1.436 0.014 0.060 4.664
N2 #4 C1 #7 10 3 0 1.399 1.369 0.030 0.354 5.829
N2 #4 C2 #8 10 64 0 1.375 1.376 -0.001 0.000 5.952
N2 #4 C7 #13 10 1 0 1.461 1.436 0.025 0.204 4.664
N3 #5 C3 #9 39 63 0 1.364 1.364 0.000 0.000 6.301
N3 #5 C5 #11 39 63 0 1.371 1.364 0.007 0.022 6.301
N3 #5 H1 #17 39 23 0 1.012 1.012 0.000 0.000 7.112
N4 #6 C2 #8 66 64 0 1.362 1.369 -0.007 0.015 4.456
N4 #6 C5 #11 66 63 0 1.318 1.313 0.005 0.017 8.326
C2 #8 C3 #9 64 63 0 1.359 1.377 -0.018 0.174 7.118
C3 #9 C4 #10 63 3 1 1.417 1.423 -0.006 0.016 5.468
C5 #11 H2 #18 63 5 0 1.082 1.080 0.002 0.002 5.531
C6 #12 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 C8 #14 1 1 0 1.541 1.508 0.033 0.317 4.258
C7 #13 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #13 H7 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #14 C9 #15 1 1 0 1.530 1.508 0.022 0.141 4.258
C8 #14 C10 #16 1 1 0 1.530 1.508 0.022 0.137 4.258
C8 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #15 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #15 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #15 H11 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #16 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #16 H13 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #16 H14 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.6572
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 3 0 125.620 120.274 5.346 0.428 0.709
C1 N1 #3 C6 3 10 1 0 116.277 119.600 -3.323 0.203 0.821
C4 N1 #3 C6 3 10 1 0 118.098 119.600 -1.502 0.041 0.821
C1 N2 #4 C2 3 10 64 0 119.063 117.574 1.489 0.050 1.048
C1 N2 #4 C7 3 10 1 0 120.263 119.600 0.663 0.008 0.821
C2 N2 #4 C7 64 10 1 0 120.668 121.315 -0.647 0.009 0.960
C3 N3 #5 C5 63 39 63 0 106.603 109.599 -2.996 0.231 1.152
C3 N3 #5 H1 63 39 23 0 126.312 127.770 -1.458 0.026 0.551
C5 N3 #5 H1 63 39 23 0 127.085 127.770 -0.685 0.006 0.551
C2 N4 #6 C5 64 66 63 0 104.514 103.779 0.735 0.014 1.206
O1 C1 #7 N1 7 3 10 0 120.889 127.152 -6.263 0.814 0.907
O1 C1 #7 N2 7 3 10 0 121.821 127.152 -5.331 0.586 0.907
N1 C1 #7 N2 10 3 10 0 117.289 114.923 2.366 0.195 1.612
N2 C2 #8 N4 10 64 66 0 126.823 121.125 5.698 0.728 1.065
N2 C2 #8 C3 10 64 63 0 121.589 123.695 -2.106 0.092 0.937
N4 C2 #8 C3 66 64 63 0 111.587 111.621 -0.034 0.000 1.038
N3 C3 #9 C2 39 63 64 0 105.556 107.255 -1.699 0.052 0.813
N3 C3 #9 C4 39 63 3 1 130.591 125.395 5.196 0.513 0.900
C2 C3 #9 C4 64 63 3 1 123.853 130.065 -6.212 0.676 0.766
O2 C4 #10 N1 7 3 10 0 125.188 127.152 -1.964 0.078 0.907
O2 C4 #10 C3 7 3 63 1 122.231 126.456 -4.225 0.417 1.036
N1 C4 #10 C3 10 3 63 1 112.581 114.623 -2.042 0.100 1.075
N3 C5 #11 N4 39 63 66 0 111.740 110.865 0.875 0.017 1.012
N3 C5 #11 H2 39 63 5 0 122.361 121.127 1.234 0.020 0.617
N4 C5 #11 H2 66 63 5 0 125.899 125.134 0.765 0.008 0.643
N1 C6 #12 H3 10 1 5 0 108.854 107.646 1.208 0.023 0.740
N1 C6 #12 H4 10 1 5 0 109.059 107.646 1.413 0.032 0.740
N1 C6 #12 H5 10 1 5 0 112.565 107.646 4.919 0.379 0.740
H3 C6 #12 H4 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
H3 C6 #12 H5 5 1 5 0 108.962 108.836 0.126 0.000 0.516
H4 C6 #12 H5 5 1 5 0 108.914 108.836 0.078 0.000 0.516
N2 C7 #13 C8 10 1 1 0 113.381 109.960 3.421 0.263 1.050
N2 C7 #13 H6 10 1 5 0 109.552 107.646 1.906 0.058 0.740
N2 C7 #13 H7 10 1 5 0 107.631 107.646 -0.015 0.000 0.740
C8 C7 #13 H6 1 1 5 0 109.747 110.549 -0.802 0.009 0.636
C8 C7 #13 H7 1 1 5 0 110.143 110.549 -0.406 0.002 0.636
H6 C7 #13 H7 5 1 5 0 106.115 108.836 -2.721 0.085 0.516
C7 C8 #14 C9 1 1 1 0 109.781 109.608 0.173 0.001 0.851
C7 C8 #14 C10 1 1 1 0 112.165 109.608 2.557 0.120 0.851
C7 C8 #14 H8 1 1 5 0 109.290 110.549 -1.259 0.022 0.636
C9 C8 #14 C10 1 1 1 0 109.834 109.608 0.226 0.001 0.851
C9 C8 #14 H8 1 1 5 0 107.782 110.549 -2.767 0.109 0.636
C10 C8 #14 H8 1 1 5 0 107.870 110.549 -2.679 0.102 0.636
C8 C9 #15 H9 1 1 5 0 110.800 110.549 0.251 0.001 0.636
C8 C9 #15 H10 1 1 5 0 111.295 110.549 0.746 0.008 0.636
C8 C9 #15 H11 1 1 5 0 110.835 110.549 0.286 0.001 0.636
H9 C9 #15 H10 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H9 C9 #15 H11 5 1 5 0 107.680 108.836 -1.156 0.015 0.516
H10 C9 #15 H11 5 1 5 0 108.025 108.836 -0.811 0.007 0.516
C8 C10 #16 H12 1 1 5 0 111.226 110.549 0.677 0.006 0.636
C8 C10 #16 H13 1 1 5 0 110.722 110.549 0.173 0.000 0.636
C8 C10 #16 H14 1 1 5 0 111.305 110.549 0.756 0.008 0.636
H12 C10 #16 H13 5 1 5 0 107.281 108.836 -1.555 0.028 0.516
H12 C10 #16 H14 5 1 5 0 108.229 108.836 -0.607 0.004 0.516
H13 C10 #16 H14 5 1 5 0 107.917 108.836 -0.919 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 6.6176
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 3 0 125.620 5.346 0.043 -0.125 -0.219
C4 N1 #3 C1 3 10 3 0 125.620 5.346 0.027 -0.081 -0.219
C1 N1 #3 C6 3 10 1 0 116.277 -3.323 0.043 -0.121 0.340
C6 N1 #3 C1 1 10 3 0 116.277 -3.323 0.014 0.002 -0.021
C4 N1 #3 C6 3 10 1 0 118.098 -1.502 0.027 -0.035 0.340
C6 N1 #3 C4 1 10 3 0 118.098 -1.502 0.014 0.001 -0.021
C1 N2 #4 C2 3 10 64 0 119.063 1.489 0.030 0.034 0.300
C2 N2 #4 C1 64 10 3 0 119.063 1.489 -0.001 -0.001 0.300
C1 N2 #4 C7 3 10 1 0 120.263 0.663 0.030 0.017 0.340
C7 N2 #4 C1 1 10 3 0 120.263 0.663 0.025 -0.001 -0.021
C2 N2 #4 C7 64 10 1 0 120.668 -0.647 -0.001 0.000 0.300
C7 N2 #4 C2 1 10 64 0 120.668 -0.647 0.025 -0.012 0.300
C3 N3 #5 C5 63 39 63 0 106.603 -2.996 0.000 0.001 0.469
C5 N3 #5 C3 63 39 63 0 106.603 -2.996 0.007 -0.025 0.469
C3 N3 #5 H1 63 39 23 0 126.312 -1.458 0.000 0.000 0.422
H1 N3 #5 C3 23 39 63 0 126.312 -1.458 0.000 0.000 -0.131
C5 N3 #5 H1 63 39 23 0 127.085 -0.685 0.007 -0.005 0.422
H1 N3 #5 C5 23 39 63 0 127.085 -0.685 0.000 0.000 -0.131
C2 N4 #6 C5 64 66 63 0 104.514 0.735 -0.007 0.002 -0.173
C5 N4 #6 C2 63 66 64 0 104.514 0.735 0.005 0.002 0.213
O1 C1 #7 N1 7 3 10 0 120.889 -6.263 0.013 -0.156 0.771
N1 C1 #7 O1 10 3 7 0 120.889 -6.263 0.043 -0.236 0.353
O1 C1 #7 N2 7 3 10 0 121.821 -5.331 0.013 -0.133 0.771
N2 C1 #7 O1 10 3 7 0 121.821 -5.331 0.030 -0.142 0.353
N1 C1 #7 N2 10 3 10 0 117.289 2.366 0.043 0.266 1.050
N2 C1 #7 N1 10 3 10 0 117.289 2.366 0.030 0.187 1.050
N2 C2 #8 N4 10 64 66 0 126.823 5.698 -0.001 -0.004 0.300
N4 C2 #8 N2 66 64 10 0 126.823 5.698 -0.007 -0.029 0.300
N2 C2 #8 C3 10 64 63 0 121.589 -2.106 -0.001 0.001 0.300
C3 C2 #8 N2 63 64 10 0 121.589 -2.106 -0.018 0.029 0.300
N4 C2 #8 C3 66 64 63 0 111.587 -0.034 -0.007 0.000 0.078
C3 C2 #8 N4 63 64 66 0 111.587 -0.034 -0.018 0.000 0.171
N3 C3 #9 C2 39 63 64 0 105.556 -1.699 0.000 0.000 0.422
C2 C3 #9 N3 64 63 39 0 105.556 -1.699 -0.018 0.032 0.409
N3 C3 #9 C4 39 63 3 1 130.591 5.196 0.000 -0.001 0.300
C4 C3 #9 N3 3 63 39 1 130.591 5.196 -0.006 -0.025 0.300
C2 C3 #9 C4 64 63 3 1 123.853 -6.212 -0.018 0.085 0.300
C4 C3 #9 C2 3 63 64 1 123.853 -6.212 -0.006 0.030 0.300
O2 C4 #10 N1 7 3 10 0 125.188 -1.964 0.005 -0.017 0.771
N1 C4 #10 O2 10 3 7 0 125.188 -1.964 0.027 -0.048 0.353
O2 C4 #10 C3 7 3 63 2 122.231 -4.225 0.005 -0.014 0.300
C3 C4 #10 O2 63 3 7 2 122.231 -4.225 -0.006 0.020 0.300
N1 C4 #10 C3 10 3 63 2 112.581 -2.042 0.027 -0.042 0.300
C3 C4 #10 N1 63 3 10 2 112.581 -2.042 -0.006 0.010 0.300
N3 C5 #11 N4 39 63 66 0 111.740 0.875 0.007 0.007 0.436
N4 C5 #11 N3 66 63 39 0 111.740 0.875 0.005 0.006 0.525
N3 C5 #11 H2 39 63 5 0 122.361 1.234 0.007 0.014 0.654
H2 C5 #11 N3 5 63 39 0 122.361 1.234 0.002 0.000 0.009
N4 C5 #11 H2 66 63 5 0 125.899 0.765 0.005 0.005 0.464
H2 C5 #11 N4 5 63 66 0 125.899 0.765 0.002 0.001 0.110
N1 C6 #12 H3 10 1 5 0 108.854 1.208 0.014 0.011 0.261
H3 C6 #12 N1 5 1 10 0 108.854 1.208 0.002 0.000 0.043
N1 C6 #12 H4 10 1 5 0 109.059 1.413 0.014 0.013 0.261
H4 C6 #12 N1 5 1 10 0 109.059 1.413 0.002 0.000 0.043
N1 C6 #12 H5 10 1 5 0 112.565 4.919 0.014 0.044 0.261
H5 C6 #12 N1 5 1 10 0 112.565 4.919 0.000 0.000 0.043
H3 C6 #12 H4 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H4 C6 #12 H3 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H3 C6 #12 H5 5 1 5 0 108.962 0.126 0.002 0.000 0.115
H5 C6 #12 H3 5 1 5 0 108.962 0.126 0.000 0.000 0.115
H4 C6 #12 H5 5 1 5 0 108.914 0.078 0.002 0.000 0.115
H5 C6 #12 H4 5 1 5 0 108.914 0.078 0.000 0.000 0.115
N2 C7 #13 C8 10 1 1 0 113.381 3.421 0.025 0.073 0.338
C8 C7 #13 N2 1 1 10 0 113.381 3.421 0.033 0.053 0.187
N2 C7 #13 H6 10 1 5 0 109.552 1.906 0.025 0.032 0.261
H6 C7 #13 N2 5 1 10 0 109.552 1.906 0.004 0.001 0.043
N2 C7 #13 H7 10 1 5 0 107.631 -0.015 0.025 0.000 0.261
H7 C7 #13 N2 5 1 10 0 107.631 -0.015 0.005 0.000 0.043
C8 C7 #13 H6 1 1 5 0 109.747 -0.802 0.033 -0.015 0.227
H6 C7 #13 C8 5 1 1 0 109.747 -0.802 0.004 -0.001 0.070
C8 C7 #13 H7 1 1 5 0 110.143 -0.406 0.033 -0.008 0.227
H7 C7 #13 C8 5 1 1 0 110.143 -0.406 0.005 0.000 0.070
H6 C7 #13 H7 5 1 5 0 106.115 -2.721 0.004 -0.003 0.115
H7 C7 #13 H6 5 1 5 0 106.115 -2.721 0.005 -0.004 0.115
C7 C8 #14 C9 1 1 1 0 109.781 0.173 0.033 0.003 0.206
C9 C8 #14 C7 1 1 1 0 109.781 0.173 0.022 0.002 0.206
C7 C8 #14 C10 1 1 1 0 112.165 2.557 0.033 0.044 0.206
C10 C8 #14 C7 1 1 1 0 112.165 2.557 0.022 0.029 0.206
C7 C8 #14 H8 1 1 5 0 109.290 -1.259 0.033 -0.024 0.227
H8 C8 #14 C7 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070
C9 C8 #14 C10 1 1 1 0 109.834 0.226 0.022 0.003 0.206
C10 C8 #14 C9 1 1 1 0 109.834 0.226 0.022 0.003 0.206
C9 C8 #14 H8 1 1 5 0 107.782 -2.767 0.022 -0.035 0.227
H8 C8 #14 C9 5 1 1 0 107.782 -2.767 0.004 -0.002 0.070
C10 C8 #14 H8 1 1 5 0 107.870 -2.679 0.022 -0.033 0.227
H8 C8 #14 C10 5 1 1 0 107.870 -2.679 0.004 -0.002 0.070
C8 C9 #15 H9 1 1 5 0 110.800 0.251 0.022 0.003 0.227
H9 C9 #15 C8 5 1 1 0 110.800 0.251 0.002 0.000 0.070
C8 C9 #15 H10 1 1 5 0 111.295 0.746 0.022 0.009 0.227
H10 C9 #15 C8 5 1 1 0 111.295 0.746 0.002 0.000 0.070
C8 C9 #15 H11 1 1 5 0 110.835 0.286 0.022 0.004 0.227
H11 C9 #15 C8 5 1 1 0 110.835 0.286 0.002 0.000 0.070
H9 C9 #15 H10 5 1 5 0 108.066 -0.770 0.002 0.000 0.115
H10 C9 #15 H9 5 1 5 0 108.066 -0.770 0.002 -0.001 0.115
H9 C9 #15 H11 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115
H11 C9 #15 H9 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115
H10 C9 #15 H11 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115
H11 C9 #15 H10 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115
C8 C10 #16 H12 1 1 5 0 111.226 0.677 0.022 0.008 0.227
H12 C10 #16 C8 5 1 1 0 111.226 0.677 0.001 0.000 0.070
C8 C10 #16 H13 1 1 5 0 110.722 0.173 0.022 0.002 0.227
H13 C10 #16 C8 5 1 1 0 110.722 0.173 0.002 0.000 0.070
C8 C10 #16 H14 1 1 5 0 111.305 0.756 0.022 0.009 0.227
H14 C10 #16 C8 5 1 1 0 111.305 0.756 0.002 0.000 0.070
H12 C10 #16 H13 5 1 5 0 107.281 -1.555 0.001 -0.001 0.115
H13 C10 #16 H12 5 1 5 0 107.281 -1.555 0.002 -0.001 0.115
H12 C10 #16 H14 5 1 5 0 108.229 -0.607 0.001 0.000 0.115
H14 C10 #16 H12 5 1 5 0 108.229 -0.607 0.002 0.000 0.115
H13 C10 #16 H14 5 1 5 0 107.917 -0.919 0.002 -0.001 0.115
H14 C10 #16 H13 5 1 5 0 107.917 -0.919 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2895
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 C6 #12 3 10 3 1 0.696 0.000 -0.020
C1 N1 C6 C4 #10 3 10 1 3 -0.631 0.000 -0.020
C4 N1 C6 C1 #7 3 10 1 3 0.641 0.000 -0.020
C1 N2 C2 C7 #13 3 10 64 1 -0.770 0.000 -0.020
C1 N2 C7 C2 #8 3 10 1 64 0.779 0.000 -0.020
C2 N2 C7 C1 #7 64 10 1 3 -0.782 0.000 -0.020
C3 N3 C5 H1 #17 63 39 63 23 0.000 0.000 -0.014
C3 N3 H1 C5 #11 63 39 23 63 0.000 0.000 -0.014
C5 N3 H1 C3 #9 63 39 23 63 0.000 0.000 -0.014
O1 C1 N1 N2 #4 7 3 10 10 -0.156 0.000 0.113
O1 C1 N2 N1 #3 7 3 10 10 0.158 0.000 0.113
N1 C1 N2 O1 #1 10 3 10 7 -0.151 0.000 0.113
N2 C2 N4 C3 #9 10 64 66 63 0.057 0.000 0.040
N2 C2 C3 N4 #6 10 64 63 66 0.000 0.000 0.040
N4 C2 C3 N2 #4 66 64 63 10 0.000 0.000 0.040
N3 C3 C2 C4 #10 39 63 64 3 -0.058 0.000 0.050
N3 C3 C4 C2 #8 39 63 3 64 0.074 0.000 0.050
C2 C3 C4 N3 #5 64 63 3 39 -0.068 0.000 0.050
O2 C4 N1 C3 #9 7 3 10 63 0.065 0.000 0.116
O2 C4 C3 N1 #3 7 3 63 10 -0.062 0.000 0.116
N1 C4 C3 O2 #2 10 3 63 7 0.000 0.000 0.116
N3 C5 N4 H2 #18 39 63 66 5 0.000 0.000 0.068
N3 C5 H2 N4 #6 39 63 5 66 0.000 0.000 0.068
N4 C5 H2 N3 #5 66 63 5 39 0.000 0.000 0.068
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0011
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #7 N1 #3 C4 7 3 10 3 0 179.071 0.000 0.776 -0.585 -0.145
O1 C1 #7 N1 #3 C6 7 3 10 1 0 -0.153 -0.466 -0.319 6.294 -0.147
O1 C1 #7 N2 #4 C2 7 3 10 64 0 -179.373 0.001 0.000 6.000 0.000
O1 C1 #7 N2 #4 C7 7 3 10 1 0 -0.264 -0.466 -0.319 6.294 -0.147
O2 C4 #10 N1 #3 C1 7 3 10 3 0 -179.322 0.000 0.776 -0.585 -0.145
O2 C4 #10 N1 #3 C6 7 3 10 1 0 -0.111 -0.466 -0.319 6.294 -0.147
O2 C4 #10 C3 #9 N3 7 3 63 39 1 -0.178 0.000 0.000 2.500 0.000
O2 C4 #10 C3 #9 C2 7 3 63 64 1 179.733 0.000 0.000 2.500 0.000
N1 C1 #7 N2 #4 C2 10 3 10 64 0 0.450 0.000 0.000 6.000 0.000
N1 C1 #7 N2 #4 C7 10 3 10 1 0 179.559 0.000 0.000 6.000 0.000
N1 C4 #10 C3 #9 N3 10 3 63 39 1 179.890 0.000 0.000 2.500 0.000
N1 C4 #10 C3 #9 C2 10 3 63 64 1 -0.199 0.000 0.000 2.500 0.000
N2 C1 #7 N1 #3 C4 10 3 10 3 0 -0.753 0.001 0.000 6.000 0.000
N2 C1 #7 N1 #3 C6 10 3 10 1 0 -179.977 0.000 0.000 6.000 0.000
N2 C2 #8 N4 #6 C5 10 64 66 63 0 -179.893 0.000 0.000 7.000 0.000
N2 C2 #8 C3 #9 N3 10 64 63 39 0 179.893 0.000 0.000 7.000 0.000
N2 C2 #8 C3 #9 C4 10 64 63 3 0 -0.037 0.000 0.000 7.000 0.000
N2 C7 #13 C8 #14 C9 10 1 1 1 0 -172.408 0.012 0.000 0.000 0.300
N2 C7 #13 C8 #14 C10 10 1 1 1 0 65.189 0.006 0.000 0.000 0.300
N2 C7 #13 C8 #14 H8 10 1 1 5 0 -54.391 0.009 0.000 0.000 0.427
N3 C3 #9 C2 #8 N4 39 63 64 66 0 -0.049 0.000 0.000 7.000 0.000
N3 C5 #11 N4 #6 C2 39 63 66 64 0 -0.023 0.000 0.000 7.000 0.000
N4 C2 #8 N2 #4 C1 66 64 10 3 0 179.840 0.000 0.000 6.000 0.000
N4 C2 #8 N2 #4 C7 66 64 10 1 0 0.735 0.001 0.000 6.000 0.000
N4 C2 #8 C3 #9 C4 66 64 63 3 0 -179.979 0.000 0.000 7.000 0.000
N4 C5 #11 N3 #5 C3 66 63 39 63 0 -0.006 0.000 0.000 4.000 0.000
N4 C5 #11 N3 #5 H1 66 63 39 23 0 179.985 0.000 0.000 4.000 0.000
C1 N1 #3 C4 #10 C3 3 10 3 63 2 0.608 0.001 0.000 6.000 0.000
C1 N1 #3 C6 #12 H3 3 10 1 5 0 60.748 -0.525 -2.099 1.363 0.021
C1 N1 #3 C6 #12 H4 3 10 1 5 0 -57.345 -0.650 -2.099 1.363 0.021
C1 N1 #3 C6 #12 H5 3 10 1 5 0 -178.339 0.001 -2.099 1.363 0.021
C1 N2 #4 C2 #8 C3 3 10 64 63 0 -0.092 0.000 0.000 6.000 0.000
C1 N2 #4 C7 #13 C8 3 10 1 1 0 -100.824 0.981 -1.027 0.694 0.948
C1 N2 #4 C7 #13 H6 3 10 1 5 0 22.143 -1.813 -2.099 1.363 0.021
C1 N2 #4 C7 #13 H7 3 10 1 5 0 137.100 0.368 -2.099 1.363 0.021
C2 N2 #4 C7 #13 C8 64 10 1 1 0 78.271 0.064 0.000 0.000 0.300
C2 N2 #4 C7 #13 H6 64 10 1 5 0 -158.763 0.084 0.000 0.000 0.300
C2 N2 #4 C7 #13 H7 64 10 1 5 0 -43.806 0.051 0.000 0.000 0.300
C2 N4 #6 C5 #11 H2 64 66 63 5 0 179.982 0.000 0.000 7.000 0.000
C2 C3 #9 N3 #5 C5 64 63 39 63 0 0.033 0.000 0.000 4.000 0.000
C2 C3 #9 N3 #5 H1 64 63 39 23 0 -179.958 0.000 0.000 4.000 0.000
C3 N3 #5 C5 #11 H2 63 39 63 5 0 179.989 0.000 0.000 4.000 0.000
C3 C2 #8 N2 #4 C7 63 64 10 1 0 -179.197 0.001 0.000 6.000 0.000
C3 C2 #8 N4 #6 C5 63 64 66 63 0 0.045 0.000 0.000 7.000 0.000
C3 C4 #10 N1 #3 C6 63 3 10 1 2 179.819 0.000 0.000 6.000 0.000
C4 N1 #3 C6 #12 H3 3 10 1 5 0 -118.537 0.525 -2.099 1.363 0.021
C4 N1 #3 C6 #12 H4 3 10 1 5 0 123.370 0.499 -2.099 1.363 0.021
C4 N1 #3 C6 #12 H5 3 10 1 5 0 2.376 -2.075 -2.099 1.363 0.021
C4 C3 #9 N3 #5 C5 3 63 39 63 0 179.956 0.000 0.000 4.000 0.000
C4 C3 #9 N3 #5 H1 3 63 39 23 0 -0.035 0.000 0.000 4.000 0.000
C7 C8 #14 C9 #15 H9 1 1 1 5 0 58.731 0.025 0.639 -0.630 0.264
C7 C8 #14 C9 #15 H10 1 1 1 5 0 -61.542 -0.015 0.639 -0.630 0.264
C7 C8 #14 C9 #15 H11 1 1 1 5 0 178.214 0.000 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H12 1 1 1 5 0 -63.332 -0.038 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H13 1 1 1 5 0 177.482 0.000 0.639 -0.630 0.264
C7 C8 #14 C10 #16 H14 1 1 1 5 0 57.443 0.045 0.639 -0.630 0.264
C9 C8 #14 C7 #13 H6 1 1 1 5 0 64.732 -0.055 0.639 -0.630 0.264
C9 C8 #14 C7 #13 H7 1 1 1 5 0 -51.741 0.141 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H12 1 1 1 5 0 174.296 0.001 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H13 1 1 1 5 0 55.109 0.083 0.639 -0.630 0.264
C9 C8 #14 C10 #16 H14 1 1 1 5 0 -64.930 -0.058 0.639 -0.630 0.264
C10 C8 #14 C7 #13 H6 1 1 1 5 0 -57.670 0.042 0.639 -0.630 0.264
C10 C8 #14 C7 #13 H7 1 1 1 5 0 -174.144 0.001 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H9 1 1 1 5 0 -177.493 0.000 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H10 1 1 1 5 0 62.234 -0.024 0.639 -0.630 0.264
C10 C8 #14 C9 #15 H11 1 1 1 5 0 -58.010 0.036 0.639 -0.630 0.264
H1 N3 #5 C5 #11 H2 23 39 63 5 0 -0.020 0.000 0.000 4.000 0.000
H6 C7 #13 C8 #14 H8 5 1 1 5 0 -177.250 -0.001 0.284 -1.386 0.314
H7 C7 #13 C8 #14 H8 5 1 1 5 0 66.276 -0.954 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H9 5 1 1 5 0 -60.218 -0.832 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H10 5 1 1 5 0 179.509 0.000 0.284 -1.386 0.314
H8 C8 #14 C9 #15 H11 5 1 1 5 0 59.265 -0.809 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H12 5 1 1 5 0 57.075 -0.756 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H13 5 1 1 5 0 -62.111 -0.873 0.284 -1.386 0.314
H8 C8 #14 C10 #16 H14 5 1 1 5 0 177.850 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -7.8979
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-130.763 22.466 53.238 -30.772 -146.724 -6.505
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 O2 #2 4.094 -0.054 0.020 -0.074 19.323 3.717 0.070
N3 #5 O2 #2 2.958 0.570 1.233 -0.663 -1.567 3.776 0.068
N3 #5 N1 #3 3.670 -0.053 0.175 -0.228 -0.934 3.938 0.072
N3 #5 N2 #4 3.486 0.008 0.327 -0.318 -0.989 3.938 0.072
N4 #6 N1 #3 4.066 -0.059 0.026 -0.085 19.159 3.767 0.070
C1 #7 O2 #2 3.630 -0.062 0.108 -0.170 -26.615 3.776 0.066
C1 #7 N3 #5 4.101 -0.067 0.048 -0.116 1.833 3.984 0.070
C1 #7 N4 #6 3.687 -0.063 0.105 -0.169 -25.995 3.823 0.067
C2 #8 O1 #1 3.529 -0.017 0.223 -0.240 -11.510 3.916 0.061
C2 #8 O2 #2 3.562 -0.027 0.199 -0.226 -11.405 3.916 0.061
C2 #8 N1 #3 2.715 3.800 5.603 -1.804 -10.983 4.055 0.068
C3 #9 O1 #1 4.002 -0.060 0.046 -0.106 11.053 3.916 0.061
C3 #9 C1 #7 2.767 3.414 5.089 -1.675 -14.432 4.095 0.067
C4 #10 O1 #1 3.604 -0.060 0.118 -0.178 -27.777 3.776 0.066
C4 #10 N2 #4 2.868 1.568 2.650 -1.083 -25.817 3.938 0.070
C4 #10 N4 #6 3.604 -0.056 0.140 -0.196 -27.550 3.823 0.067
C5 #11 O2 #2 4.248 -0.050 0.021 -0.071 -1.608 3.916 0.061
C5 #11 N1 #3 4.458 -0.053 0.020 -0.073 -1.129 4.055 0.068
C5 #11 N2 #4 3.462 0.092 0.472 -0.380 -1.095 4.055 0.068
C5 #11 C1 #7 4.474 -0.054 0.021 -0.075 1.848 4.095 0.067
C5 #11 C4 #10 3.589 0.026 0.343 -0.316 1.786 4.095 0.067
C6 #12 O1 #1 2.698 1.713 2.826 -1.112 -15.503 3.747 0.067
C6 #12 O2 #2 2.800 1.088 1.966 -0.878 -14.950 3.747 0.067
C6 #12 N2 #4 3.705 -0.060 0.140 -0.200 -8.421 3.914 0.070
C6 #12 C2 #8 4.164 -0.065 0.050 -0.116 6.864 4.075 0.067
C6 #12 C3 #9 3.684 -0.022 0.234 -0.257 -4.736 4.075 0.067
C7 #13 O1 #1 2.795 1.114 2.002 -0.888 -14.977 3.747 0.067
C7 #13 N1 #3 3.752 -0.065 0.120 -0.184 -8.259 3.914 0.070
C7 #13 N4 #6 2.942 0.663 1.365 -0.703 -14.123 3.795 0.067
C7 #13 C3 #9 3.722 -0.033 0.207 -0.240 -4.689 4.075 0.067
C7 #13 C4 #10 4.329 -0.054 0.021 -0.076 16.270 3.961 0.068
C7 #13 C5 #11 4.210 -0.064 0.044 -0.108 0.854 4.075 0.067
C8 #14 O1 #1 3.656 -0.065 0.091 -0.156 0.000 3.747 0.067
C8 #14 N4 #6 3.416 -0.018 0.250 -0.267 0.000 3.795 0.067
C8 #14 C1 #7 3.438 0.048 0.388 -0.341 0.000 3.961 0.068
C8 #14 C2 #8 3.227 0.468 1.072 -0.604 0.000 4.075 0.067
C8 #14 C3 #9 4.449 -0.054 0.021 -0.075 0.000 4.075 0.067
C8 #14 C5 #11 4.642 -0.044 0.012 -0.057 0.000 4.075 0.067
C9 #15 N2 #4 3.829 -0.069 0.092 -0.161 0.000 3.914 0.070
C9 #15 C2 #8 4.529 -0.050 0.017 -0.067 0.000 4.075 0.067
C10 #16 O1 #1 3.367 -0.015 0.252 -0.267 0.000 3.747 0.067
C10 #16 N2 #4 3.081 0.543 1.203 -0.660 0.000 3.914 0.070
C10 #16 C1 #7 3.444 0.044 0.380 -0.337 0.000 3.961 0.068
C10 #16 C2 #8 3.972 -0.065 0.092 -0.157 0.000 4.075 0.067
H1 #17 C2 #8 3.152 -0.021 0.082 -0.103 6.095 3.403 0.031
H1 #17 C4 #10 2.897 0.011 0.164 -0.153 16.317 3.299 0.033
H2 #18 C2 #8 3.176 0.058 0.214 -0.156 3.361 3.793 0.025
H2 #18 C3 #9 3.226 0.038 0.178 -0.141 -2.698 3.793 0.025
H2 #18 H1 #17 2.563 -0.012 0.062 -0.074 3.860 2.792 0.021
H3 #19 O1 #1 2.671 0.156 0.430 -0.275 0.000 3.280 0.036
H3 #19 O2 #2 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036
H3 #19 C1 #7 2.700 0.481 0.856 -0.375 0.000 3.633 0.027
H3 #19 C4 #10 3.141 0.023 0.165 -0.141 0.000 3.633 0.027
H4 #20 O1 #1 2.630 0.207 0.511 -0.304 0.000 3.280 0.036
H4 #20 O2 #2 3.577 -0.029 0.012 -0.041 0.000 3.280 0.036
H4 #20 C1 #7 2.678 0.533 0.927 -0.395 0.000 3.633 0.027
H4 #20 C4 #10 3.173 0.014 0.146 -0.133 0.000 3.633 0.027
H5 #21 O2 #2 2.376 0.870 1.453 -0.582 0.000 3.280 0.036
H5 #21 C1 #7 3.375 -0.019 0.069 -0.089 0.000 3.633 0.027
H5 #21 C3 #9 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025
H5 #21 C4 #10 2.537 0.998 1.555 -0.558 0.000 3.633 0.027
H6 #22 O1 #1 2.403 0.760 1.302 -0.542 0.000 3.280 0.036
H6 #22 C1 #7 2.575 0.846 1.352 -0.507 0.000 3.633 0.027
H6 #22 C2 #8 3.338 0.007 0.119 -0.113 0.000 3.793 0.025
H6 #22 C9 #15 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H6 #22 C10 #16 2.775 0.298 0.600 -0.303 0.000 3.599 0.028
H7 #23 N4 #6 2.691 0.203 0.491 -0.288 0.000 3.368 0.034
H7 #23 C1 #7 3.264 -0.006 0.105 -0.110 0.000 3.633 0.027
H7 #23 C2 #8 2.633 0.950 1.469 -0.518 0.000 3.793 0.025
H7 #23 C3 #9 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H7 #23 C5 #11 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025
H7 #23 C9 #15 2.690 0.457 0.827 -0.370 0.000 3.599 0.028
H7 #23 C10 #16 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H8 #24 N2 #4 2.724 0.356 0.695 -0.338 0.000 3.563 0.030
H8 #24 N4 #6 2.840 0.066 0.269 -0.203 0.000 3.368 0.034
H8 #24 C1 #7 3.824 -0.025 0.014 -0.039 0.000 3.633 0.027
H8 #24 C2 #8 2.957 0.222 0.470 -0.247 0.000 3.793 0.025
H8 #24 C5 #11 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025
H8 #24 H6 #22 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #24 H7 #23 2.546 0.025 0.143 -0.118 0.000 2.970 0.022
H9 #25 C7 #13 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H9 #25 C10 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H9 #25 H6 #22 3.147 -0.019 0.010 -0.029 0.000 2.970 0.022
H9 #25 H7 #23 2.470 0.060 0.203 -0.143 0.000 2.970 0.022
H9 #25 H8 #24 2.481 0.054 0.192 -0.139 0.000 2.970 0.022
H10 #26 C7 #13 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H10 #26 C10 #16 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H10 #26 H6 #22 2.608 0.007 0.107 -0.100 0.000 2.970 0.022
H10 #26 H7 #23 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H10 #26 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H11 #27 C7 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H11 #27 C10 #16 2.739 0.358 0.688 -0.329 0.000 3.599 0.028
H11 #27 H8 #24 2.476 0.057 0.197 -0.141 0.000 2.970 0.022
H12 #28 O1 #1 3.024 -0.023 0.100 -0.123 0.000 3.280 0.036
H12 #28 N1 #3 3.793 -0.026 0.013 -0.039 0.000 3.563 0.030
H12 #28 N2 #4 2.812 0.221 0.497 -0.276 0.000 3.563 0.030
H12 #28 C1 #7 2.930 0.142 0.364 -0.222 0.000 3.633 0.027
H12 #28 C2 #8 3.585 -0.021 0.050 -0.071 0.000 3.793 0.025
H12 #28 C7 #13 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H12 #28 C9 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H12 #28 H8 #24 2.468 0.061 0.204 -0.144 0.000 2.970 0.022
H13 #29 C7 #13 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H13 #29 C9 #15 2.715 0.405 0.754 -0.349 0.000 3.599 0.028
H13 #29 H8 #24 2.494 0.047 0.182 -0.134 0.000 2.970 0.022
H13 #29 H10 #26 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H13 #29 H11 #27 2.491 0.048 0.184 -0.135 0.000 2.970 0.022
H14 #30 O1 #1 3.051 -0.026 0.090 -0.116 0.000 3.280 0.036
H14 #30 N2 #4 3.440 -0.028 0.046 -0.075 0.000 3.563 0.030
H14 #30 C1 #7 3.515 -0.026 0.042 -0.068 0.000 3.633 0.027
H14 #30 C7 #13 2.794 0.270 0.560 -0.290 0.000 3.599 0.028
H14 #30 C9 #15 2.802 0.258 0.542 -0.284 0.000 3.599 0.028
H14 #30 H6 #22 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H14 #30 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H14 #30 H10 #26 2.633 0.002 0.096 -0.094 0.000 2.970 0.022
H14 #30 H11 #27 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A 981051407
New Structure Name/Conformational Index: CEWYIM30
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C O2 #2 OC=C C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB H1 #15 HOCC H2 #16 HOCC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 H1 #15 29 H2 #16 29
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.532 O2 #2 -0.532 C1 #3 0.000 C2 #4 0.083
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 0.000
C7 #9 0.000 C8 #10 0.083 C9 #11 -0.150 C10 #12 -0.150
C11 #13 -0.150 C12 #14 0.000 H1 #15 0.450 H2 #16 0.450
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150 H8 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.79923
Bond Stretching 14.95841
Angle Bending 42.04869
Out-of-Plane Bending 0.00630
Stretch-Bend -20.57686
Bond Torsion
Rotatable Bonds 1.28697
Ring Bonds 0.19191
Total Torsion 1.47888
Nonbonded
vdW Repulsion 44.98759
vdW Attraction -21.61453
Net vdW 23.37306
Electrostatic -6.48926
RMS gradient = 3.69E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #4 6 37 0 1.359 1.376 -0.017 0.119 5.614
O1 #1 H1 #15 6 29 0 0.971 0.973 -0.002 0.002 7.839
O2 #2 C8 #10 6 37 0 1.359 1.376 -0.017 0.119 5.614
O2 #2 H2 #16 6 29 0 0.971 0.973 -0.002 0.002 7.839
C1 #3 C2 #4 37 37 0 1.432 1.374 0.058 1.194 5.573
C1 #3 C6 #8 37 37 0 1.382 1.374 0.008 0.024 5.573
C1 #3 C7 #9 37 37 0 1.495 1.374 0.121 4.637 5.573
C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.145 5.573
C3 #5 C4 #6 37 37 0 1.412 1.374 0.038 0.548 5.573
C3 #5 H3 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.244 5.573
C4 #6 H4 #18 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #7 C6 #8 37 37 0 1.431 1.374 0.057 1.169 5.573
C5 #7 H5 #19 37 5 0 1.084 1.084 0.000 0.000 5.306
C6 #8 C12 #14 37 37 0 1.476 1.374 0.102 3.415 5.573
C7 #9 C8 #10 37 37 0 1.432 1.374 0.058 1.189 5.573
C7 #9 C12 #14 37 37 0 1.382 1.374 0.008 0.025 5.573
C8 #10 C9 #11 37 37 0 1.393 1.374 0.019 0.146 5.573
C9 #11 C10 #12 37 37 0 1.412 1.374 0.038 0.546 5.573
C9 #11 H6 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #12 C11 #13 37 37 0 1.399 1.374 0.025 0.245 5.573
C10 #12 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #13 C12 #14 37 37 0 1.431 1.374 0.057 1.169 5.573
C11 #13 H8 #22 37 5 0 1.084 1.084 0.000 0.000 5.306
TOTAL BOND STRAIN ENERGY = 14.9584
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 H1 37 6 29 0 107.381 105.409 1.972 0.061 0.726
C8 O2 #2 H2 37 6 29 0 107.375 105.409 1.966 0.061 0.726
C2 C1 #3 C6 37 37 37 0 119.958 119.977 -0.019 0.000 0.669
C2 C1 #3 C7 37 37 37 0 150.441 119.977 30.464 10.716 0.669
C6 C1 #3 C7 37 37 37 4 89.602 90.193 -0.591 0.011 1.380
O1 C2 #4 C1 6 37 37 0 121.637 116.495 5.142 0.541 0.968
O1 C2 #4 C3 6 37 37 0 119.445 116.495 2.950 0.181 0.968
C1 C2 #4 C3 37 37 37 0 118.910 119.977 -1.067 0.017 0.669
C2 C3 #5 C4 37 37 37 0 120.673 119.977 0.696 0.007 0.669
C2 C3 #5 H3 37 37 5 0 119.659 120.571 -0.912 0.010 0.563
C4 C3 #5 H3 37 37 5 0 119.663 120.571 -0.908 0.010 0.563
C3 C4 #6 C5 37 37 37 0 121.131 119.977 1.154 0.019 0.669
C3 C4 #6 H4 37 37 5 0 119.225 120.571 -1.346 0.023 0.563
C5 C4 #6 H4 37 37 5 0 119.642 120.571 -0.929 0.011 0.563
C4 C5 #7 C6 37 37 37 0 117.716 119.977 -2.261 0.076 0.669
C4 C5 #7 H5 37 37 5 0 121.873 120.571 1.302 0.021 0.563
C6 C5 #7 H5 37 37 5 0 120.410 120.571 -0.161 0.000 0.563
C1 C6 #8 C5 37 37 37 0 121.589 119.977 1.612 0.038 0.669
C1 C6 #8 C12 37 37 37 4 90.384 90.193 0.191 0.001 1.380
C5 C6 #8 C12 37 37 37 0 148.025 119.977 28.048 9.279 0.669
C1 C7 #9 C8 37 37 37 0 150.440 119.977 30.463 10.716 0.669
C1 C7 #9 C12 37 37 37 4 89.595 90.193 -0.598 0.011 1.380
C8 C7 #9 C12 37 37 37 0 119.964 119.977 -0.013 0.000 0.669
O2 C8 #10 C7 6 37 37 0 121.642 116.495 5.147 0.542 0.968
O2 C8 #10 C9 6 37 37 0 119.441 116.495 2.946 0.180 0.968
C7 C8 #10 C9 37 37 37 0 118.910 119.977 -1.067 0.017 0.669
C8 C9 #11 C10 37 37 37 0 120.669 119.977 0.692 0.007 0.669
C8 C9 #11 H6 37 37 5 0 119.662 120.571 -0.909 0.010 0.563
C10 C9 #11 H6 37 37 5 0 119.664 120.571 -0.907 0.010 0.563
C9 C10 #12 C11 37 37 37 0 121.138 119.977 1.161 0.020 0.669
C9 C10 #12 H7 37 37 5 0 119.229 120.571 -1.342 0.022 0.563
C11 C10 #12 H7 37 37 5 0 119.631 120.571 -0.940 0.011 0.563
C10 C11 #13 C12 37 37 37 0 117.715 119.977 -2.262 0.076 0.669
C10 C11 #13 H8 37 37 5 0 121.880 120.571 1.309 0.021 0.563
C12 C11 #13 H8 37 37 5 0 120.405 120.571 -0.166 0.000 0.563
C6 C12 #14 C7 37 37 37 4 90.381 90.193 0.188 0.001 1.380
C6 C12 #14 C11 37 37 37 0 148.036 119.977 28.059 9.285 0.669
C7 C12 #14 C11 37 37 37 0 121.581 119.977 1.604 0.037 0.669
TOTAL ANGLE STRAIN ENERGY = 42.0487
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 H1 37 6 29 0 107.381 1.972 -0.017 -0.020 0.241
H1 O1 #1 C2 29 6 37 0 107.381 1.972 -0.002 -0.001 0.130
C8 O2 #2 H2 37 6 29 0 107.375 1.966 -0.017 -0.020 0.241
H2 O2 #2 C8 29 6 37 0 107.375 1.966 -0.002 -0.001 0.130
C2 C1 #3 C6 37 37 37 0 119.958 -0.019 0.058 0.001 -0.411
C6 C1 #3 C2 37 37 37 0 119.958 -0.019 0.008 0.000 -0.411
C2 C1 #3 C7 37 37 37 0 150.441 30.464 0.058 -1.816 -0.411
C7 C1 #3 C2 37 37 37 0 150.441 30.464 0.121 -3.799 -0.411
C6 C1 #3 C7 37 37 37 4 89.602 -0.591 0.008 -0.004 0.300
C7 C1 #3 C6 37 37 37 4 89.602 -0.591 0.121 -0.054 0.300
O1 C2 #4 C1 6 37 37 0 121.637 5.142 -0.017 -0.181 0.830
C1 C2 #4 O1 37 37 6 0 121.637 5.142 0.058 0.253 0.339
O1 C2 #4 C3 6 37 37 0 119.445 2.950 -0.017 -0.104 0.830
C3 C2 #4 O1 37 37 6 0 119.445 2.950 0.019 0.049 0.339
C1 C2 #4 C3 37 37 37 0 118.910 -1.067 0.058 0.064 -0.411
C3 C2 #4 C1 37 37 37 0 118.910 -1.067 0.019 0.021 -0.411
C2 C3 #5 C4 37 37 37 0 120.673 0.696 0.019 -0.014 -0.411
C4 C3 #5 C2 37 37 37 0 120.673 0.696 0.038 -0.028 -0.411
C2 C3 #5 H3 37 37 5 0 119.659 -0.912 0.019 -0.011 0.250
H3 C3 #5 C2 5 37 37 0 119.659 -0.912 0.003 -0.002 0.279
C4 C3 #5 H3 37 37 5 0 119.663 -0.908 0.038 -0.022 0.250
H3 C3 #5 C4 5 37 37 0 119.663 -0.908 0.003 -0.002 0.279
C3 C4 #6 C5 37 37 37 0 121.131 1.154 0.038 -0.046 -0.411
C5 C4 #6 C3 37 37 37 0 121.131 1.154 0.025 -0.030 -0.411
C3 C4 #6 H4 37 37 5 0 119.225 -1.346 0.038 -0.032 0.250
H4 C4 #6 C3 5 37 37 0 119.225 -1.346 0.004 -0.004 0.279
C5 C4 #6 H4 37 37 5 0 119.642 -0.929 0.025 -0.015 0.250
H4 C4 #6 C5 5 37 37 0 119.642 -0.929 0.004 -0.003 0.279
C4 C5 #7 C6 37 37 37 0 117.716 -2.261 0.025 0.059 -0.411
C6 C5 #7 C4 37 37 37 0 117.716 -2.261 0.057 0.133 -0.411
C4 C5 #7 H5 37 37 5 0 121.873 1.302 0.025 0.021 0.250
H5 C5 #7 C4 5 37 37 0 121.873 1.302 0.000 0.000 0.279
C6 C5 #7 H5 37 37 5 0 120.410 -0.161 0.057 -0.006 0.250
H5 C5 #7 C6 5 37 37 0 120.410 -0.161 0.000 0.000 0.279
C1 C6 #8 C5 37 37 37 0 121.589 1.612 0.008 -0.013 -0.411
C5 C6 #8 C1 37 37 37 0 121.589 1.612 0.057 -0.095 -0.411
C1 C6 #8 C12 37 37 37 4 90.384 0.191 0.008 0.001 0.300
C12 C6 #8 C1 37 37 37 4 90.384 0.191 0.102 0.015 0.300
C5 C6 #8 C12 37 37 37 0 148.025 28.048 0.057 -1.654 -0.411
C12 C6 #8 C5 37 37 37 0 148.025 28.048 0.102 -2.950 -0.411
C1 C7 #9 C8 37 37 37 0 150.440 30.463 0.121 -3.799 -0.411
C8 C7 #9 C1 37 37 37 0 150.440 30.463 0.058 -1.813 -0.411
C1 C7 #9 C12 37 37 37 4 89.595 -0.598 0.121 -0.054 0.300
C12 C7 #9 C1 37 37 37 4 89.595 -0.598 0.008 -0.004 0.300
C8 C7 #9 C12 37 37 37 0 119.964 -0.013 0.058 0.001 -0.411
C12 C7 #9 C8 37 37 37 0 119.964 -0.013 0.008 0.000 -0.411
O2 C8 #10 C7 6 37 37 0 121.642 5.147 -0.017 -0.181 0.830
C7 C8 #10 O2 37 37 6 0 121.642 5.147 0.058 0.253 0.339
O2 C8 #10 C9 6 37 37 0 119.441 2.946 -0.017 -0.104 0.830
C9 C8 #10 O2 37 37 6 0 119.441 2.946 0.019 0.049 0.339
C7 C8 #10 C9 37 37 37 0 118.910 -1.067 0.058 0.064 -0.411
C9 C8 #10 C7 37 37 37 0 118.910 -1.067 0.019 0.021 -0.411
C8 C9 #11 C10 37 37 37 0 120.669 0.692 0.019 -0.014 -0.411
C10 C9 #11 C8 37 37 37 0 120.669 0.692 0.038 -0.027 -0.411
C8 C9 #11 H6 37 37 5 0 119.662 -0.909 0.019 -0.011 0.250
H6 C9 #11 C8 5 37 37 0 119.662 -0.909 0.003 -0.002 0.279
C10 C9 #11 H6 37 37 5 0 119.664 -0.907 0.038 -0.022 0.250
H6 C9 #11 C10 5 37 37 0 119.664 -0.907 0.003 -0.002 0.279
C9 C10 #12 C11 37 37 37 0 121.138 1.161 0.038 -0.046 -0.411
C11 C10 #12 C9 37 37 37 0 121.138 1.161 0.025 -0.030 -0.411
C9 C10 #12 H7 37 37 5 0 119.229 -1.342 0.038 -0.032 0.250
H7 C10 #12 C9 5 37 37 0 119.229 -1.342 0.004 -0.004 0.279
C11 C10 #12 H7 37 37 5 0 119.631 -0.940 0.025 -0.015 0.250
H7 C10 #12 C11 5 37 37 0 119.631 -0.940 0.004 -0.003 0.279
C10 C11 #13 C12 37 37 37 0 117.715 -2.262 0.025 0.059 -0.411
C12 C11 #13 C10 37 37 37 0 117.715 -2.262 0.057 0.133 -0.411
C10 C11 #13 H8 37 37 5 0 121.880 1.309 0.025 0.021 0.250
H8 C11 #13 C10 5 37 37 0 121.880 1.309 0.000 0.000 0.279
C12 C11 #13 H8 37 37 5 0 120.405 -0.166 0.057 -0.006 0.250
H8 C11 #13 C12 5 37 37 0 120.405 -0.166 0.000 0.000 0.279
C6 C12 #14 C7 37 37 37 4 90.381 0.188 0.102 0.014 0.300
C7 C12 #14 C6 37 37 37 4 90.381 0.188 0.008 0.001 0.300
C6 C12 #14 C11 37 37 37 0 148.036 28.059 0.102 -2.951 -0.411
C11 C12 #14 C6 37 37 37 0 148.036 28.059 0.057 -1.655 -0.411
C7 C12 #14 C11 37 37 37 0 121.581 1.604 0.008 -0.013 -0.411
C11 C12 #14 C7 37 37 37 0 121.581 1.604 0.057 -0.095 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -20.5769
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #9 37 37 37 37 0.000 0.000 0.035
C2 C1 C7 C6 #8 37 37 37 37 -0.062 0.000 0.035
C6 C1 C7 C2 #4 37 37 37 37 0.000 0.000 0.035
O1 C2 C1 C3 #5 6 37 37 37 0.840 0.001 0.048
O1 C2 C3 C1 #3 6 37 37 37 -0.822 0.001 0.048
C1 C2 C3 O1 #1 37 37 37 6 0.817 0.001 0.048
C2 C3 C4 H3 #17 37 37 37 5 0.679 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 -0.672 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.672 0.000 0.015
C3 C4 C5 H4 #18 37 37 37 5 0.381 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.373 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.375 0.000 0.015
C4 C5 C6 H5 #19 37 37 37 5 -0.164 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.171 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.168 0.000 0.015
C1 C6 C5 C12 #14 37 37 37 37 -0.328 0.000 0.035
C1 C6 C12 C5 #7 37 37 37 37 0.280 0.000 0.035
C5 C6 C12 C1 #3 37 37 37 37 -0.528 0.000 0.035
C1 C7 C8 C12 #14 37 37 37 37 0.062 0.000 0.035
C1 C7 C12 C8 #10 37 37 37 37 0.000 0.000 0.035
C8 C7 C12 C1 #3 37 37 37 37 0.000 0.000 0.035
O2 C8 C7 C9 #11 6 37 37 37 0.844 0.001 0.048
O2 C8 C9 C7 #9 6 37 37 37 -0.825 0.001 0.048
C7 C8 C9 O2 #2 37 37 37 6 0.821 0.001 0.048
C8 C9 C10 H6 #20 37 37 37 5 0.680 0.000 0.015
C8 C9 H6 C10 #12 37 37 5 37 -0.674 0.000 0.015
C10 C9 H6 C8 #10 37 37 5 37 0.674 0.000 0.015
C9 C10 C11 H7 #21 37 37 37 5 0.386 0.000 0.015
C9 C10 H7 C11 #13 37 37 5 37 -0.378 0.000 0.015
C11 C10 H7 C9 #11 37 37 5 37 0.380 0.000 0.015
C10 C11 C12 H8 #22 37 37 37 5 -0.173 0.000 0.015
C10 C11 H8 C12 #14 37 37 5 37 0.180 0.000 0.015
C12 C11 H8 C10 #12 37 37 5 37 -0.177 0.000 0.015
C6 C12 C7 C11 #13 37 37 37 37 -0.282 0.000 0.035
C6 C12 C11 C7 #9 37 37 37 37 0.532 0.000 0.035
C7 C12 C11 C6 #8 37 37 37 37 -0.331 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0063
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #4 C1 #3 C6 6 37 37 37 0 -177.272 0.016 0.000 7.000 0.000
O1 C2 #4 C1 #3 C7 6 37 37 37 0 2.800 0.017 0.000 7.000 0.000
O1 C2 #4 C3 #5 C4 6 37 37 37 0 177.814 0.010 0.000 7.000 0.000
O1 C2 #4 C3 #5 H3 6 37 37 5 0 -1.404 0.004 0.000 7.000 0.000
O2 C8 #10 C7 #9 C1 6 37 37 37 0 2.805 0.017 0.000 7.000 0.000
O2 C8 #10 C7 #9 C12 6 37 37 37 0 -177.267 0.016 0.000 7.000 0.000
O2 C8 #10 C9 #11 C10 6 37 37 37 0 177.811 0.010 0.000 7.000 0.000
O2 C8 #10 C9 #11 H6 6 37 37 5 0 -1.405 0.004 0.000 7.000 0.000
C1 C2 #4 O1 #1 H1 37 37 6 29 0 19.327 0.307 0.000 2.801 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -1.247 0.003 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.534 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.184 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C1 C6 #8 C12 #14 C7 37 37 37 37 4 1.540 0.004 0.000 6.000 0.000
C1 C6 #8 C12 #14 C11 37 37 37 37 0 -178.992 0.002 0.000 7.000 0.000
C1 C7 #9 C8 #10 C9 37 37 37 37 0 -178.159 0.007 0.000 7.000 0.000
C1 C7 #9 C12 #14 C6 37 37 37 37 4 -1.424 0.004 0.000 6.000 0.000
C1 C7 #9 C12 #14 C11 37 37 37 37 0 178.907 0.003 0.000 7.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -1.060 0.002 0.000 7.000 0.000
C2 C1 #3 C6 #8 C12 37 37 37 37 0 178.612 0.004 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 37 37 0 1.396 0.004 0.000 7.000 0.000
C2 C1 #3 C7 #9 C12 37 37 37 37 0 -178.542 0.005 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000
C3 C2 #4 O1 #1 H1 37 37 6 29 0 -159.709 0.337 0.000 2.801 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 1.768 0.007 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 37 0 -178.160 0.007 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.722 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.471 0.001 0.000 7.000 0.000
C4 C5 #7 C6 #8 C12 37 37 37 37 0 -179.564 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.221 0.001 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 37 0 178.905 0.003 0.000 7.000 0.000
C5 C6 #8 C12 #14 C7 37 37 37 37 0 -178.988 0.002 0.000 7.000 0.000
C5 C6 #8 C12 #14 C11 37 37 37 37 0 0.480 0.000 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 37 37 0 -178.541 0.005 0.000 7.000 0.000
C6 C1 #3 C7 #9 C12 37 37 37 37 4 1.520 0.004 0.000 6.000 0.000
C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.716 0.000 0.000 7.000 0.000
C6 C12 #14 C7 #9 C8 37 37 37 37 0 178.612 0.004 0.000 7.000 0.000
C6 C12 #14 C11 #13 C10 37 37 37 37 0 -179.567 0.000 0.000 7.000 0.000
C6 C12 #14 C11 #13 H8 37 37 37 5 0 0.634 0.001 0.000 7.000 0.000
C7 C1 #3 C6 #8 C12 37 37 37 37 4 -1.424 0.004 0.000 6.000 0.000
C7 C8 #10 O2 #2 H2 37 37 6 29 0 19.319 0.307 0.000 2.801 0.000
C7 C8 #10 C9 #11 C10 37 37 37 37 0 -1.246 0.003 0.000 7.000 0.000
C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.537 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 C10 37 37 37 37 0 -0.191 0.000 0.000 7.000 0.000
C7 C12 #14 C11 #13 H8 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000
C8 C7 #9 C12 #14 C11 37 37 37 37 0 -1.058 0.002 0.000 7.000 0.000
C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C8 C9 #11 C10 #12 H7 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000
C9 C8 #10 O2 #2 H2 37 37 6 29 0 -159.712 0.337 0.000 2.801 0.000
C9 C8 #10 C7 #9 C12 37 37 37 37 0 1.769 0.007 0.000 7.000 0.000
C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.731 0.001 0.000 7.000 0.000
C9 C10 #12 C11 #13 H8 37 37 37 5 0 -179.472 0.001 0.000 7.000 0.000
C11 C10 #12 C9 #11 H6 37 37 37 5 0 179.213 0.001 0.000 7.000 0.000
C12 C6 #8 C5 #7 H5 37 37 37 5 0 0.626 0.001 0.000 7.000 0.000
C12 C11 #13 C10 #12 H7 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 -0.343 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.091 0.000 0.000 7.000 0.000
H6 C9 #11 C10 #12 H7 5 37 37 5 0 -0.345 0.000 0.000 7.000 0.000
H7 C10 #12 C11 #13 H8 5 37 37 5 0 0.084 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.4789
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.171 23.373 44.988 -21.615 -6.489 1.287
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.089 -0.049 0.012 -0.061 22.751 3.558 0.076
C1 #3 O2 #2 3.471 0.013 0.298 -0.284 0.000 3.936 0.063
C2 #4 O2 #2 4.258 -0.052 0.023 -0.075 -3.386 3.936 0.063
C4 #6 O1 #1 3.673 -0.047 0.150 -0.197 5.344 3.936 0.063
C4 #6 C1 #3 2.806 3.802 5.606 -1.804 0.000 4.193 0.068
C5 #7 O1 #1 4.205 -0.055 0.027 -0.081 6.234 3.936 0.063
C5 #7 C2 #4 2.847 3.301 4.949 -1.648 -1.064 4.193 0.068
C6 #8 O1 #1 3.685 -0.049 0.144 -0.193 0.000 3.936 0.063
C6 #8 O2 #2 4.427 -0.044 0.014 -0.058 0.000 3.936 0.063
C6 #8 C3 #5 2.796 3.947 5.794 -1.848 0.000 4.193 0.068
C7 #9 O1 #1 3.471 0.013 0.298 -0.284 0.000 3.936 0.063
C7 #9 C3 #5 3.928 -0.053 0.155 -0.208 0.000 4.193 0.068
C7 #9 C4 #6 4.162 -0.068 0.075 -0.142 0.000 4.193 0.068
C7 #9 C5 #7 3.444 0.245 0.732 -0.487 0.000 4.193 0.068
C8 #10 O1 #1 4.258 -0.052 0.023 -0.075 -3.386 3.936 0.063
C8 #10 C2 #4 3.986 -0.060 0.129 -0.189 0.420 4.193 0.068
C8 #10 C6 #8 3.437 0.256 0.749 -0.493 0.000 4.193 0.068
C9 #11 C1 #3 3.928 -0.053 0.155 -0.208 0.000 4.193 0.068
C9 #11 C6 #8 4.148 -0.068 0.078 -0.146 0.000 4.193 0.068
C10 #12 O2 #2 3.673 -0.047 0.150 -0.197 5.344 3.936 0.063
C10 #12 C1 #3 4.162 -0.068 0.075 -0.142 0.000 4.193 0.068
C10 #12 C6 #8 3.898 -0.049 0.170 -0.218 0.000 4.193 0.068
C10 #12 C7 #9 2.806 3.804 5.608 -1.804 0.000 4.193 0.068
C11 #13 O2 #2 4.205 -0.055 0.027 -0.081 6.234 3.936 0.063
C11 #13 C1 #3 3.444 0.245 0.732 -0.487 0.000 4.193 0.068
C11 #13 C5 #7 3.904 -0.050 0.167 -0.216 1.417 4.193 0.068
C11 #13 C8 #10 2.847 3.301 4.949 -1.648 -1.064 4.193 0.068
C12 #14 O1 #1 4.427 -0.044 0.014 -0.058 0.000 3.936 0.063
C12 #14 O2 #2 3.685 -0.049 0.144 -0.193 0.000 3.936 0.063
C12 #14 C2 #4 3.437 0.256 0.749 -0.493 0.000 4.193 0.068
C12 #14 C3 #5 4.148 -0.068 0.078 -0.146 0.000 4.193 0.068
C12 #14 C4 #6 3.898 -0.049 0.170 -0.218 0.000 4.193 0.068
C12 #14 C9 #11 2.796 3.945 5.792 -1.847 0.000 4.193 0.068
H1 #15 C1 #3 2.444 0.831 1.363 -0.532 0.000 3.403 0.031
H1 #15 C3 #5 3.145 -0.020 0.084 -0.105 -5.262 3.403 0.031
H1 #15 C7 #9 3.086 -0.012 0.106 -0.119 0.000 3.403 0.031
H1 #15 C8 #10 3.613 -0.028 0.014 -0.042 3.365 3.403 0.031
H2 #16 C1 #3 3.086 -0.012 0.106 -0.119 0.000 3.403 0.031
H2 #16 C2 #4 3.613 -0.028 0.014 -0.042 3.365 3.403 0.031
H2 #16 C7 #9 2.444 0.832 1.364 -0.532 0.000 3.403 0.031
H2 #16 C9 #11 3.145 -0.020 0.084 -0.105 -5.262 3.403 0.031
H2 #16 H1 #15 2.522 -0.021 0.034 -0.054 26.142 2.614 0.022
H3 #17 O1 #1 2.611 0.285 0.624 -0.339 -7.477 3.325 0.035
H3 #17 C1 #3 3.423 -0.007 0.089 -0.096 0.000 3.793 0.025
H3 #17 C5 #7 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025
H3 #17 C6 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H4 #18 C1 #3 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H4 #18 C2 #4 3.415 -0.006 0.091 -0.097 0.890 3.793 0.025
H4 #18 C6 #8 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H4 #18 H3 #17 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H5 #19 C1 #3 3.431 -0.009 0.086 -0.095 0.000 3.793 0.025
H5 #19 C2 #4 3.931 -0.023 0.016 -0.039 1.032 3.793 0.025
H5 #19 C3 #5 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H5 #19 C11 #13 4.023 -0.022 0.011 -0.033 -1.834 3.793 0.025
H5 #19 C12 #14 3.236 0.034 0.173 -0.138 0.000 3.793 0.025
H5 #19 H4 #18 2.510 0.040 0.169 -0.129 2.189 2.970 0.022
H6 #20 O2 #2 2.611 0.285 0.624 -0.339 -7.477 3.325 0.035
H6 #20 C7 #9 3.423 -0.007 0.089 -0.096 0.000 3.793 0.025
H6 #20 C11 #13 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025
H6 #20 C12 #14 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H7 #21 C7 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H7 #21 C8 #10 3.415 -0.006 0.091 -0.097 0.890 3.793 0.025
H7 #21 C12 #14 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #22 C5 #7 4.023 -0.022 0.011 -0.033 -1.834 3.793 0.025
H8 #22 C6 #8 3.236 0.034 0.173 -0.138 0.000 3.793 0.025
H8 #22 C7 #9 3.431 -0.009 0.086 -0.095 0.000 3.793 0.025
H8 #22 C8 #10 3.931 -0.023 0.016 -0.039 1.032 3.793 0.025
H8 #22 C9 #11 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H8 #22 H7 #21 2.510 0.040 0.169 -0.129 2.189 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2.3,4.5,6-TRIANHYDRO-D-IDITOL 981051407
New Structure Name/Conformational Index: CIHWUL10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 CR3R
C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R C5 #8 CR3R
C6 #9 CR3R H1 #10 HC H2 #11 HC H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 22
C2 #5 22 C3 #6 22 C4 #7 22 C5 #8 22
C6 #9 22 H1 #10 5 H2 #11 5 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.296 O2 #2 -0.296 O3 #3 -0.296 C1 #4 -0.052
C2 #5 0.048 C3 #6 0.048 C4 #7 0.048 C5 #8 0.048
C6 #9 -0.052 H1 #10 0.100 H2 #11 0.100 H3 #12 0.100
H4 #13 0.100 H5 #14 0.100 H6 #15 0.100 H7 #16 0.100
H8 #17 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 15.14486
Bond Stretching 0.34172
Angle Bending 1.56288
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35099
Bond Torsion
Rotatable Bonds 2.30617
Ring Bonds 6.77043
Total Torsion 9.07659
Nonbonded
vdW Repulsion 6.84151
vdW Attraction -6.23257
Net vdW 0.60895
Electrostatic 3.90571
RMS gradient = 3.04E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 6 22 0 1.429 1.433 -0.004 0.005 4.556
O1 #1 C2 #5 6 22 0 1.440 1.433 0.007 0.014 4.556
O2 #2 C3 #6 6 22 0 1.435 1.433 0.002 0.002 4.556
O2 #2 C4 #7 6 22 0 1.435 1.433 0.002 0.002 4.556
O3 #3 C5 #8 6 22 0 1.440 1.433 0.007 0.014 4.556
O3 #3 C6 #9 6 22 0 1.429 1.433 -0.004 0.005 4.556
C1 #4 C2 #5 22 22 0 1.509 1.499 0.010 0.029 3.969
C1 #4 H1 #10 22 5 0 1.082 1.082 0.000 0.000 5.191
C1 #4 H2 #11 22 5 0 1.083 1.082 0.001 0.000 5.191
C2 #5 C3 #6 22 22 0 1.514 1.499 0.015 0.063 3.969
C2 #5 H3 #12 22 5 0 1.087 1.082 0.005 0.008 5.191
C3 #6 C4 #7 22 22 0 1.516 1.499 0.017 0.084 3.969
C3 #6 H4 #13 22 5 0 1.086 1.082 0.004 0.007 5.191
C4 #7 C5 #8 22 22 0 1.514 1.499 0.015 0.064 3.969
C4 #7 H5 #14 22 5 0 1.086 1.082 0.004 0.007 5.191
C5 #8 C6 #9 22 22 0 1.509 1.499 0.010 0.029 3.969
C5 #8 H6 #15 22 5 0 1.087 1.082 0.005 0.009 5.191
C6 #9 H7 #16 22 5 0 1.082 1.082 0.000 0.000 5.191
C6 #9 H8 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
TOTAL BOND STRAIN ENERGY = 0.3417
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 22 6 22 3 63.478 58.680 4.798 0.118 0.242
C3 O2 #2 C4 22 6 22 3 63.781 58.680 5.101 0.133 0.242
C5 O3 #3 C6 22 6 22 3 63.479 58.680 4.799 0.118 0.242
O1 C1 #4 C2 6 22 22 3 58.593 60.711 -2.118 0.020 0.205
O1 C1 #4 H1 6 22 5 0 117.551 117.836 -0.285 0.001 0.683
O1 C1 #4 H2 6 22 5 0 117.604 117.836 -0.232 0.001 0.683
C2 C1 #4 H1 22 22 5 0 118.956 117.875 1.081 0.015 0.583
C2 C1 #4 H2 22 22 5 0 118.174 117.875 0.299 0.001 0.583
H1 C1 #4 H2 5 22 5 0 114.663 114.938 -0.275 0.000 0.242
O1 C2 #5 C1 6 22 22 3 57.929 60.711 -2.782 0.035 0.205
O1 C2 #5 C3 6 22 22 0 114.338 115.942 -1.604 0.064 1.124
O1 C2 #5 H3 6 22 5 0 115.858 117.836 -1.978 0.059 0.683
C1 C2 #5 C3 22 22 22 0 124.173 124.070 0.103 0.000 0.787
C1 C2 #5 H3 22 22 5 0 116.430 117.875 -1.445 0.027 0.583
C3 C2 #5 H3 22 22 5 0 115.058 117.875 -2.817 0.103 0.583
O2 C3 #6 C2 6 22 22 0 114.667 115.942 -1.275 0.040 1.124
O2 C3 #6 C4 6 22 22 3 58.108 60.711 -2.603 0.031 0.205
O2 C3 #6 H4 6 22 5 0 115.891 117.836 -1.945 0.057 0.683
C2 C3 #6 C4 22 22 22 0 123.813 124.070 -0.257 0.001 0.787
C2 C3 #6 H4 22 22 5 0 114.778 117.875 -3.097 0.125 0.583
C4 C3 #6 H4 22 22 5 0 116.864 117.875 -1.011 0.013 0.583
O2 C4 #7 C3 6 22 22 3 58.110 60.711 -2.601 0.031 0.205
O2 C4 #7 C5 6 22 22 0 114.663 115.942 -1.279 0.041 1.124
O2 C4 #7 H5 6 22 5 0 115.898 117.836 -1.938 0.057 0.683
C3 C4 #7 C5 22 22 22 0 123.816 124.070 -0.254 0.001 0.787
C3 C4 #7 H5 22 22 5 0 116.870 117.875 -1.005 0.013 0.583
C5 C4 #7 H5 22 22 5 0 114.768 117.875 -3.107 0.126 0.583
O3 C5 #8 C4 6 22 22 0 114.337 115.942 -1.605 0.064 1.124
O3 C5 #8 C6 6 22 22 3 57.926 60.711 -2.785 0.036 0.205
O3 C5 #8 H6 6 22 5 0 115.863 117.836 -1.973 0.059 0.683
C4 C5 #8 C6 22 22 22 0 124.168 124.070 0.098 0.000 0.787
C4 C5 #8 H6 22 22 5 0 115.055 117.875 -2.820 0.104 0.583
C6 C5 #8 H6 22 22 5 0 116.437 117.875 -1.438 0.027 0.583
O3 C6 #9 C5 6 22 22 3 58.595 60.711 -2.116 0.020 0.205
O3 C6 #9 H7 6 22 5 0 117.554 117.836 -0.282 0.001 0.683
O3 C6 #9 H8 6 22 5 0 117.607 117.836 -0.229 0.001 0.683
C5 C6 #9 H7 22 22 5 0 118.959 117.875 1.084 0.015 0.583
C5 C6 #9 H8 22 22 5 0 118.172 117.875 0.297 0.001 0.583
H7 C6 #9 H8 5 22 5 0 114.658 114.938 -0.280 0.000 0.242
TOTAL ANGLE STRAIN ENERGY = 1.5629
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 22 6 22 5 63.478 4.798 -0.004 -0.014 0.300
C2 O1 #1 C1 22 6 22 5 63.478 4.798 0.007 0.024 0.300
C3 O2 #2 C4 22 6 22 5 63.781 5.101 0.002 0.009 0.300
C4 O2 #2 C3 22 6 22 5 63.781 5.101 0.002 0.009 0.300
C5 O3 #3 C6 22 6 22 5 63.479 4.799 0.007 0.024 0.300
C6 O3 #3 C5 22 6 22 5 63.479 4.799 -0.004 -0.014 0.300
O1 C1 #4 C2 6 22 22 5 58.593 -2.118 -0.004 0.006 0.300
C2 C1 #4 O1 22 22 6 5 58.593 -2.118 0.010 -0.016 0.300
O1 C1 #4 H1 6 22 5 0 117.551 -0.285 -0.004 0.001 0.300
H1 C1 #4 O1 5 22 6 0 117.551 -0.285 0.000 0.000 0.100
O1 C1 #4 H2 6 22 5 0 117.604 -0.232 -0.004 0.001 0.300
H2 C1 #4 O1 5 22 6 0 117.604 -0.232 0.001 0.000 0.100
C2 C1 #4 H1 22 22 5 0 118.956 1.081 0.010 0.003 0.108
H1 C1 #4 C2 5 22 22 0 118.956 1.081 0.000 0.000 0.181
C2 C1 #4 H2 22 22 5 0 118.174 0.299 0.010 0.001 0.108
H2 C1 #4 C2 5 22 22 0 118.174 0.299 0.001 0.000 0.181
H1 C1 #4 H2 5 22 5 0 114.663 -0.275 0.000 0.000 0.254
H2 C1 #4 H1 5 22 5 0 114.663 -0.275 0.001 0.000 0.254
O1 C2 #5 C1 6 22 22 5 57.929 -2.782 0.007 -0.014 0.300
C1 C2 #5 O1 22 22 6 5 57.929 -2.782 0.010 -0.021 0.300
O1 C2 #5 C3 6 22 22 0 114.338 -1.604 0.007 -0.008 0.300
C3 C2 #5 O1 22 22 6 0 114.338 -1.604 0.015 -0.018 0.300
O1 C2 #5 H3 6 22 5 0 115.858 -1.978 0.007 -0.010 0.300
H3 C2 #5 O1 5 22 6 0 115.858 -1.978 0.005 -0.002 0.100
C1 C2 #5 C3 22 22 22 0 124.173 0.103 0.010 0.001 0.300
C3 C2 #5 C1 22 22 22 0 124.173 0.103 0.015 0.001 0.300
C1 C2 #5 H3 22 22 5 0 116.430 -1.445 0.010 -0.004 0.108
H3 C2 #5 C1 5 22 22 0 116.430 -1.445 0.005 -0.003 0.181
C3 C2 #5 H3 22 22 5 0 115.058 -2.817 0.015 -0.012 0.108
H3 C2 #5 C3 5 22 22 0 115.058 -2.817 0.005 -0.006 0.181
O2 C3 #6 C2 6 22 22 0 114.667 -1.275 0.002 -0.002 0.300
C2 C3 #6 O2 22 22 6 0 114.667 -1.275 0.015 -0.015 0.300
O2 C3 #6 C4 6 22 22 5 58.108 -2.603 0.002 -0.004 0.300
C4 C3 #6 O2 22 22 6 5 58.108 -2.603 0.017 -0.034 0.300
O2 C3 #6 H4 6 22 5 0 115.891 -1.945 0.002 -0.003 0.300
H4 C3 #6 O2 5 22 6 0 115.891 -1.945 0.004 -0.002 0.100
C2 C3 #6 C4 22 22 22 0 123.813 -0.257 0.015 -0.003 0.300
C4 C3 #6 C2 22 22 22 0 123.813 -0.257 0.017 -0.003 0.300
C2 C3 #6 H4 22 22 5 0 114.778 -3.097 0.015 -0.013 0.108
H4 C3 #6 C2 5 22 22 0 114.778 -3.097 0.004 -0.006 0.181
C4 C3 #6 H4 22 22 5 0 116.864 -1.011 0.017 -0.005 0.108
H4 C3 #6 C4 5 22 22 0 116.864 -1.011 0.004 -0.002 0.181
O2 C4 #7 C3 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300
C3 C4 #7 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300
O2 C4 #7 C5 6 22 22 0 114.663 -1.279 0.002 -0.002 0.300
C5 C4 #7 O2 22 22 6 0 114.663 -1.279 0.015 -0.015 0.300
O2 C4 #7 H5 6 22 5 0 115.898 -1.938 0.002 -0.003 0.300
H5 C4 #7 O2 5 22 6 0 115.898 -1.938 0.004 -0.002 0.100
C3 C4 #7 C5 22 22 22 0 123.816 -0.254 0.017 -0.003 0.300
C5 C4 #7 C3 22 22 22 0 123.816 -0.254 0.015 -0.003 0.300
C3 C4 #7 H5 22 22 5 0 116.870 -1.005 0.017 -0.005 0.108
H5 C4 #7 C3 5 22 22 0 116.870 -1.005 0.004 -0.002 0.181
C5 C4 #7 H5 22 22 5 0 114.768 -3.107 0.015 -0.013 0.108
H5 C4 #7 C5 5 22 22 0 114.768 -3.107 0.004 -0.006 0.181
O3 C5 #8 C4 6 22 22 0 114.337 -1.605 0.007 -0.008 0.300
C4 C5 #8 O3 22 22 6 0 114.337 -1.605 0.015 -0.018 0.300
O3 C5 #8 C6 6 22 22 5 57.926 -2.785 0.007 -0.014 0.300
C6 C5 #8 O3 22 22 6 5 57.926 -2.785 0.010 -0.021 0.300
O3 C5 #8 H6 6 22 5 0 115.863 -1.973 0.007 -0.010 0.300
H6 C5 #8 O3 5 22 6 0 115.863 -1.973 0.005 -0.002 0.100
C4 C5 #8 C6 22 22 22 0 124.168 0.098 0.015 0.001 0.300
C6 C5 #8 C4 22 22 22 0 124.168 0.098 0.010 0.001 0.300
C4 C5 #8 H6 22 22 5 0 115.055 -2.820 0.015 -0.012 0.108
H6 C5 #8 C4 5 22 22 0 115.055 -2.820 0.005 -0.006 0.181
C6 C5 #8 H6 22 22 5 0 116.437 -1.438 0.010 -0.004 0.108
H6 C5 #8 C6 5 22 22 0 116.437 -1.438 0.005 -0.003 0.181
O3 C6 #9 C5 6 22 22 5 58.595 -2.116 -0.004 0.006 0.300
C5 C6 #9 O3 22 22 6 5 58.595 -2.116 0.010 -0.016 0.300
O3 C6 #9 H7 6 22 5 0 117.554 -0.282 -0.004 0.001 0.300
H7 C6 #9 O3 5 22 6 0 117.554 -0.282 0.000 0.000 0.100
O3 C6 #9 H8 6 22 5 0 117.607 -0.229 -0.004 0.001 0.300
H8 C6 #9 O3 5 22 6 0 117.607 -0.229 0.001 0.000 0.100
C5 C6 #9 H7 22 22 5 0 118.959 1.084 0.010 0.003 0.108
H7 C6 #9 C5 5 22 22 0 118.959 1.084 0.000 0.000 0.181
C5 C6 #9 H8 22 22 5 0 118.172 0.297 0.010 0.001 0.108
H8 C6 #9 C5 5 22 22 0 118.172 0.297 0.001 0.000 0.181
H7 C6 #9 H8 5 22 5 0 114.658 -0.280 0.000 0.000 0.254
H8 C6 #9 H7 5 22 5 0 114.658 -0.280 0.001 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3510
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 C2 #5 C3 6 22 22 22 0 99.348 0.173 0.000 0.000 0.236
O1 C1 #4 C2 #5 H3 6 22 22 5 0 -105.266 0.203 0.000 0.000 0.236
O1 C2 #5 C1 #4 H1 6 22 22 5 0 -106.352 0.207 0.000 0.000 0.236
O1 C2 #5 C1 #4 H2 6 22 22 5 0 106.788 0.209 0.000 0.000 0.236
O1 C2 #5 C3 #6 O2 6 22 22 6 0 178.611 0.000 0.000 0.000 0.236
O1 C2 #5 C3 #6 C4 6 22 22 22 0 111.699 0.225 0.000 0.000 0.236
O1 C2 #5 C3 #6 H4 6 22 22 5 0 -43.554 0.041 0.000 0.000 0.236
O2 C3 #6 C2 #5 C1 6 22 22 22 0 112.020 0.226 0.000 0.000 0.236
O2 C3 #6 C2 #5 H3 6 22 22 5 0 -43.667 0.041 0.000 0.000 0.236
O2 C3 #6 C4 #7 C5 6 22 22 22 0 100.065 0.177 0.000 0.000 0.236
O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.155 0.202 0.000 0.000 0.236
O2 C4 #7 C3 #6 C2 6 22 22 22 0 100.070 0.177 0.000 0.000 0.236
O2 C4 #7 C3 #6 H4 6 22 22 5 0 -105.148 0.202 0.000 0.000 0.236
O2 C4 #7 C5 #8 O3 6 22 22 6 0 178.610 0.000 0.000 0.000 0.236
O2 C4 #7 C5 #8 C6 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236
O2 C4 #7 C5 #8 H6 6 22 22 5 0 -43.665 0.041 0.000 0.000 0.236
O3 C5 #8 C4 #7 C3 6 22 22 22 0 111.695 0.225 0.000 0.000 0.236
O3 C5 #8 C4 #7 H5 6 22 22 5 0 -43.559 0.041 0.000 0.000 0.236
O3 C5 #8 C6 #9 H7 6 22 22 5 0 -106.355 0.207 0.000 0.000 0.236
O3 C5 #8 C6 #9 H8 6 22 22 5 0 106.793 0.209 0.000 0.000 0.236
O3 C6 #9 C5 #8 C4 6 22 22 22 0 99.347 0.173 0.000 0.000 0.236
O3 C6 #9 C5 #8 H6 6 22 22 5 0 -105.268 0.203 0.000 0.000 0.236
C1 O1 #1 C2 #5 C3 22 6 22 22 0 -116.365 0.215 0.000 0.000 0.217
C1 O1 #1 C2 #5 H3 22 6 22 5 0 106.261 0.190 0.000 0.000 0.217
C1 C2 #5 C3 #6 C4 22 22 22 22 0 45.107 0.034 0.000 0.000 0.236
C1 C2 #5 C3 #6 H4 22 22 22 5 0 -110.145 0.221 0.000 0.000 0.236
C2 O1 #1 C1 #4 H1 22 6 22 5 0 108.739 0.199 0.000 0.000 0.217
C2 O1 #1 C1 #4 H2 22 6 22 5 0 -107.759 0.195 0.000 0.000 0.217
C2 C3 #6 O2 #2 C4 22 22 6 22 0 -115.815 0.214 0.000 0.000 0.217
C2 C3 #6 C4 #7 C5 22 22 22 22 0 -159.866 0.060 0.000 0.000 0.236
C2 C3 #6 C4 #7 H5 22 22 22 5 0 -5.085 0.232 0.000 0.000 0.236
C3 O2 #2 C4 #7 C5 22 6 22 22 0 -115.820 0.214 0.000 0.000 0.217
C3 O2 #2 C4 #7 H5 22 6 22 5 0 106.837 0.192 0.000 0.000 0.217
C3 C2 #5 C1 #4 H1 22 22 22 5 0 -7.003 0.228 0.000 0.000 0.236
C3 C2 #5 C1 #4 H2 22 22 22 5 0 -153.864 0.094 0.000 0.000 0.236
C3 C4 #7 C5 #8 C6 22 22 22 22 0 45.109 0.034 0.000 0.000 0.236
C3 C4 #7 C5 #8 H6 22 22 22 5 0 -110.579 0.222 0.000 0.000 0.236
C4 O2 #2 C3 #6 H4 22 6 22 5 0 106.832 0.192 0.000 0.000 0.217
C4 C3 #6 C2 #5 H3 22 22 22 5 0 -110.579 0.222 0.000 0.000 0.236
C4 C5 #8 O3 #3 C6 22 22 6 22 0 -116.359 0.215 0.000 0.000 0.217
C4 C5 #8 C6 #9 H7 22 22 22 5 0 -7.007 0.228 0.000 0.000 0.236
C4 C5 #8 C6 #9 H8 22 22 22 5 0 -153.859 0.094 0.000 0.000 0.236
C5 O3 #3 C6 #9 H7 22 6 22 5 0 108.742 0.199 0.000 0.000 0.217
C5 O3 #3 C6 #9 H8 22 6 22 5 0 -107.756 0.195 0.000 0.000 0.217
C5 C4 #7 C3 #6 H4 22 22 22 5 0 -5.083 0.232 0.000 0.000 0.236
C6 O3 #3 C5 #8 H6 22 6 22 5 0 106.267 0.190 0.000 0.000 0.217
C6 C5 #8 C4 #7 H5 22 22 22 5 0 -110.145 0.221 0.000 0.000 0.236
H1 C1 #4 C2 #5 H3 5 22 22 5 0 148.382 0.128 0.000 0.000 0.236
H2 C1 #4 C2 #5 H3 5 22 22 5 0 1.522 0.236 0.000 0.000 0.236
H3 C2 #5 C3 #6 H4 5 22 22 5 0 94.168 0.144 0.000 0.000 0.236
H4 C3 #6 C4 #7 H5 5 22 22 5 0 149.697 0.120 0.000 0.000 0.236
H5 C4 #7 C5 #8 H6 5 22 22 5 0 94.167 0.144 0.000 0.000 0.236
H6 C5 #8 C6 #9 H7 5 22 22 5 0 148.377 0.128 0.000 0.000 0.236
H6 C5 #8 C6 #9 H8 5 22 22 5 0 1.526 0.236 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 9.0766
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
6.821 0.609 6.842 -6.233 3.906 2.306
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076
O3 #3 O2 #2 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076
C1 #4 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067
C3 #6 O3 #3 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067
C4 #7 O1 #1 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067
C4 #7 C1 #4 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068
C5 #8 C2 #5 4.048 -0.067 0.055 -0.122 0.140 3.984 0.068
C6 #9 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067
C6 #9 C3 #6 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068
H1 #10 C3 #6 2.903 0.167 0.402 -0.235 0.405 3.633 0.027
H1 #10 C4 #7 3.124 0.029 0.176 -0.147 0.502 3.633 0.027
H2 #11 C3 #6 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027
H3 #12 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035
H3 #12 C4 #7 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027
H3 #12 H1 #10 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022
H3 #12 H2 #11 2.504 0.042 0.173 -0.131 0.975 2.970 0.022
H4 #13 O1 #1 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035
H4 #13 C1 #4 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027
H4 #13 C5 #8 2.866 0.206 0.461 -0.255 0.410 3.633 0.027
H4 #13 C6 #9 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027
H4 #13 H3 #12 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022
H5 #14 O3 #3 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035
H5 #14 C1 #4 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027
H5 #14 C2 #5 2.866 0.206 0.461 -0.255 0.410 3.633 0.027
H5 #14 C6 #9 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027
H5 #14 H1 #10 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022
H5 #14 H4 #13 3.121 -0.020 0.011 -0.031 0.785 2.970 0.022
H6 #15 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035
H6 #15 C3 #6 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027
H6 #15 H5 #14 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022
H7 #16 C3 #6 3.124 0.029 0.176 -0.147 0.502 3.633 0.027
H7 #16 C4 #7 2.903 0.167 0.402 -0.235 0.405 3.633 0.027
H7 #16 H4 #13 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022
H7 #16 H6 #15 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022
H8 #17 C4 #7 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027
H8 #17 H6 #15 2.504 0.042 0.173 -0.131 0.975 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE ( 981051407
New Structure Name/Conformational Index: CIJXOI10
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C7 #1 CR C8 #2 CR C9 #3 CR C10 #4 CR
C11 #5 C=N C12 #6 C=OR C13 #7 CR C14 #8 CR
C15 #9 CR N7 #10 N+=C O12 #11 O=CR H1 #12 HNC+
H7 #13 HC H81 #14 HC H82 #15 HC H9 #16 HC
H10 #17 HC H131 #18 HC H132 #19 HC H141 #20 HC
H142 #21 HC H143 #22 HC H151 #23 HC H152 #24 HC
H153 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C7 #1 1 C8 #2 1 C9 #3 1 C10 #4 1
C11 #5 3 C12 #6 3 C13 #7 1 C14 #8 1
C15 #9 1 N7 #10 54 O12 #11 7 H1 #12 36
H7 #13 5 H81 #14 5 H82 #15 5 H9 #16 5
H10 #17 5 H131 #18 5 H132 #19 5 H141 #20 5
H142 #21 5 H143 #22 5 H151 #23 5 H152 #24 5
H153 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C7 #1 0.000 C8 #2 0.000 C9 #3 0.000 C10 #4 0.000
C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 C14 #8 0.000
C15 #9 0.000 N7 #10 1.000 O12 #11 0.000 H1 #12 0.000
H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000
H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000
H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000
H153 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C7 #1 0.346 C8 #2 0.000 C9 #3 0.000 C10 #4 0.122
C11 #5 0.278 C12 #6 0.448 C13 #7 0.061 C14 #8 0.000
C15 #9 0.061 N7 #10 -0.146 O12 #11 -0.570 H1 #12 0.400
H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000
H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000
H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000
H153 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.48127
Bond Stretching 3.23028
Angle Bending 7.13379
Out-of-Plane Bending 0.03339
Stretch-Bend -0.38250
Bond Torsion
Rotatable Bonds -0.10089
Ring Bonds 3.76889
Total Torsion 3.66800
Nonbonded
vdW Repulsion 48.80924
vdW Attraction -25.83138
Net vdW 22.97786
Electrostatic -9.17955
RMS gradient = 2.94E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C7 #1 C8 #2 1 1 0 1.545 1.508 0.037 0.388 4.258
C7 #1 C13 #7 1 1 0 1.539 1.508 0.031 0.270 4.258
C7 #1 N7 #10 1 54 0 1.503 1.461 0.042 0.507 4.267
C7 #1 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #2 C9 #3 1 1 0 1.558 1.508 0.050 0.694 4.258
C8 #2 H81 #14 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #2 H82 #15 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #3 C10 #4 1 1 0 1.549 1.508 0.041 0.483 4.258
C9 #3 C14 #8 1 1 0 1.527 1.508 0.019 0.102 4.258
C9 #3 H9 #16 1 5 0 1.099 1.093 0.006 0.013 4.766
C10 #4 C11 #5 1 3 0 1.512 1.492 0.020 0.114 4.190
C10 #4 C12 #6 1 3 0 1.526 1.492 0.034 0.324 4.190
C10 #4 H10 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #5 C15 #9 3 1 0 1.483 1.492 -0.009 0.026 4.190
C11 #5 N7 #10 3 54 0 1.287 1.280 0.007 0.038 10.333
C12 #6 C13 #7 3 1 0 1.522 1.492 0.030 0.248 4.190
C12 #6 O12 #11 3 7 0 1.222 1.222 0.000 0.000 12.950
C13 #7 H131 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #7 H132 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #8 H141 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C14 #8 H142 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C14 #8 H143 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C15 #9 H151 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #9 H152 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C15 #9 H153 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
N7 #10 H1 #12 54 36 0 1.026 1.022 0.004 0.006 6.529
TOTAL BOND STRAIN ENERGY = 3.2303
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C8 C7 #1 C13 1 1 1 0 109.730 109.608 0.122 0.000 0.851
C8 C7 #1 N7 1 1 54 0 105.898 106.424 -0.526 0.007 1.173
C8 C7 #1 H7 1 1 5 0 112.668 110.549 2.119 0.062 0.636
C13 C7 #1 N7 1 1 54 0 106.960 106.424 0.536 0.007 1.173
C13 C7 #1 H7 1 1 5 0 112.755 110.549 2.206 0.067 0.636
N7 C7 #1 H7 54 1 5 0 108.428 106.973 1.455 0.040 0.874
C7 C8 #2 C9 1 1 1 0 109.888 109.608 0.280 0.001 0.851
C7 C8 #2 H81 1 1 5 0 109.942 110.549 -0.607 0.005 0.636
C7 C8 #2 H82 1 1 5 0 109.967 110.549 -0.582 0.005 0.636
C9 C8 #2 H81 1 1 5 0 108.889 110.549 -1.660 0.039 0.636
C9 C8 #2 H82 1 1 5 0 111.421 110.549 0.872 0.011 0.636
H81 C8 #2 H82 5 1 5 0 106.673 108.836 -2.163 0.054 0.516
C8 C9 #3 C10 1 1 1 0 108.662 109.608 -0.946 0.017 0.851
C8 C9 #3 C14 1 1 1 0 111.968 109.608 2.360 0.102 0.851
C8 C9 #3 H9 1 1 5 0 107.708 110.549 -2.841 0.115 0.636
C10 C9 #3 C14 1 1 1 0 112.805 109.608 3.197 0.186 0.851
C10 C9 #3 H9 1 1 5 0 108.293 110.549 -2.256 0.072 0.636
C14 C9 #3 H9 1 1 5 0 107.212 110.549 -3.337 0.159 0.636
C9 C10 #4 C11 1 1 3 0 106.314 107.517 -1.203 0.025 0.777
C9 C10 #4 C12 1 1 3 0 107.537 107.517 0.020 0.000 0.777
C9 C10 #4 H10 1 1 5 0 113.036 110.549 2.487 0.085 0.636
C11 C10 #4 C12 3 1 3 0 106.930 111.746 -4.816 0.512 0.974
C11 C10 #4 H10 3 1 5 0 111.396 108.385 3.011 0.126 0.650
C12 C10 #4 H10 3 1 5 0 111.287 108.385 2.902 0.118 0.650
C10 C11 #5 C15 1 3 1 0 125.116 118.016 7.100 1.209 1.151
C10 C11 #5 N7 1 3 54 0 113.495 111.322 2.173 0.116 1.135
C15 C11 #5 N7 1 3 54 0 121.389 111.322 10.067 2.344 1.135
C10 C12 #6 C13 1 3 1 0 113.776 118.016 -4.240 0.467 1.151
C10 C12 #6 O12 1 3 7 0 123.091 124.410 -1.319 0.036 0.938
C13 C12 #6 O12 1 3 7 0 123.099 124.410 -1.311 0.036 0.938
C7 C13 #7 C12 1 1 3 0 106.652 107.517 -0.865 0.013 0.777
C7 C13 #7 H131 1 1 5 0 111.109 110.549 0.560 0.004 0.636
C7 C13 #7 H132 1 1 5 0 111.154 110.549 0.605 0.005 0.636
C12 C13 #7 H131 3 1 5 0 109.310 108.385 0.925 0.012 0.650
C12 C13 #7 H132 3 1 5 0 108.559 108.385 0.174 0.000 0.650
H131 C13 #7 H132 5 1 5 0 109.956 108.836 1.120 0.014 0.516
C9 C14 #8 H141 1 1 5 0 110.432 110.549 -0.117 0.000 0.636
C9 C14 #8 H142 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C9 C14 #8 H143 1 1 5 0 111.936 110.549 1.387 0.027 0.636
H141 C14 #8 H142 5 1 5 0 107.870 108.836 -0.966 0.011 0.516
H141 C14 #8 H143 5 1 5 0 107.721 108.836 -1.115 0.014 0.516
H142 C14 #8 H143 5 1 5 0 108.084 108.836 -0.752 0.006 0.516
C11 C15 #9 H151 3 1 5 0 109.096 108.385 0.711 0.007 0.650
C11 C15 #9 H152 3 1 5 0 112.101 108.385 3.716 0.192 0.650
C11 C15 #9 H153 3 1 5 0 109.087 108.385 0.702 0.007 0.650
H151 C15 #9 H152 5 1 5 0 108.933 108.836 0.097 0.000 0.516
H151 C15 #9 H153 5 1 5 0 108.645 108.836 -0.191 0.000 0.516
H152 C15 #9 H153 5 1 5 0 108.918 108.836 0.082 0.000 0.516
C7 N7 #10 C11 1 54 3 0 117.277 124.083 -6.806 0.752 0.707
C7 N7 #10 H1 1 54 36 0 121.513 122.881 -1.368 0.012 0.294
C11 N7 #10 H1 3 54 36 0 121.206 119.698 1.508 0.034 0.685
TOTAL ANGLE STRAIN ENERGY = 7.1338
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C8 C7 #1 C13 1 1 1 0 109.730 0.122 0.037 0.002 0.206
C13 C7 #1 C8 1 1 1 0 109.730 0.122 0.031 0.002 0.206
C8 C7 #1 N7 1 1 54 0 105.898 -0.526 0.037 -0.015 0.300
N7 C7 #1 C8 54 1 1 0 105.898 -0.526 0.042 -0.017 0.300
C8 C7 #1 H7 1 1 5 0 112.668 2.119 0.037 0.045 0.227
H7 C7 #1 C8 5 1 1 0 112.668 2.119 0.000 0.000 0.070
C13 C7 #1 N7 1 1 54 0 106.960 0.536 0.031 0.012 0.300
N7 C7 #1 C13 54 1 1 0 106.960 0.536 0.042 0.017 0.300
C13 C7 #1 H7 1 1 5 0 112.755 2.206 0.031 0.038 0.227
H7 C7 #1 C13 5 1 1 0 112.755 2.206 0.000 0.000 0.070
N7 C7 #1 H7 54 1 5 0 108.428 1.455 0.042 0.053 0.343
H7 C7 #1 N7 5 1 54 0 108.428 1.455 0.000 0.000 0.016
C7 C8 #2 C9 1 1 1 0 109.888 0.280 0.037 0.005 0.206
C9 C8 #2 C7 1 1 1 0 109.888 0.280 0.050 0.007 0.206
C7 C8 #2 H81 1 1 5 0 109.942 -0.607 0.037 -0.013 0.227
H81 C8 #2 C7 5 1 1 0 109.942 -0.607 0.005 -0.001 0.070
C7 C8 #2 H82 1 1 5 0 109.967 -0.582 0.037 -0.012 0.227
H82 C8 #2 C7 5 1 1 0 109.967 -0.582 0.004 0.000 0.070
C9 C8 #2 H81 1 1 5 0 108.889 -1.660 0.050 -0.047 0.227
H81 C8 #2 C9 5 1 1 0 108.889 -1.660 0.005 -0.001 0.070
C9 C8 #2 H82 1 1 5 0 111.421 0.872 0.050 0.025 0.227
H82 C8 #2 C9 5 1 1 0 111.421 0.872 0.004 0.001 0.070
H81 C8 #2 H82 5 1 5 0 106.673 -2.163 0.005 -0.003 0.115
H82 C8 #2 H81 5 1 5 0 106.673 -2.163 0.004 -0.002 0.115
C8 C9 #3 C10 1 1 1 0 108.662 -0.946 0.050 -0.024 0.206
C10 C9 #3 C8 1 1 1 0 108.662 -0.946 0.041 -0.020 0.206
C8 C9 #3 C14 1 1 1 0 111.968 2.360 0.050 0.061 0.206
C14 C9 #3 C8 1 1 1 0 111.968 2.360 0.019 0.023 0.206
C8 C9 #3 H9 1 1 5 0 107.708 -2.841 0.050 -0.081 0.227
H9 C9 #3 C8 5 1 1 0 107.708 -2.841 0.006 -0.003 0.070
C10 C9 #3 C14 1 1 1 0 112.805 3.197 0.041 0.068 0.206
C14 C9 #3 C10 1 1 1 0 112.805 3.197 0.019 0.031 0.206
C10 C9 #3 H9 1 1 5 0 108.293 -2.256 0.041 -0.053 0.227
H9 C9 #3 C10 5 1 1 0 108.293 -2.256 0.006 -0.002 0.070
C14 C9 #3 H9 1 1 5 0 107.212 -3.337 0.019 -0.035 0.227
H9 C9 #3 C14 5 1 1 0 107.212 -3.337 0.006 -0.004 0.070
C9 C10 #4 C11 1 1 3 0 106.314 -1.203 0.041 -0.026 0.211
C11 C10 #4 C9 3 1 1 0 106.314 -1.203 0.020 -0.006 0.092
C9 C10 #4 C12 1 1 3 0 107.537 0.020 0.041 0.000 0.211
C12 C10 #4 C9 3 1 1 0 107.537 0.020 0.034 0.000 0.092
C9 C10 #4 H10 1 1 5 0 113.036 2.487 0.041 0.059 0.227
H10 C10 #4 C9 5 1 1 0 113.036 2.487 0.000 0.000 0.070
C11 C10 #4 C12 3 1 3 0 106.930 -4.816 0.020 -0.072 0.300
C12 C10 #4 C11 3 1 3 0 106.930 -4.816 0.034 -0.123 0.300
C11 C10 #4 H10 3 1 5 0 111.396 3.011 0.020 0.024 0.157
H10 C10 #4 C11 5 1 3 0 111.396 3.011 0.000 0.000 0.115
C12 C10 #4 H10 3 1 5 0 111.287 2.902 0.034 0.039 0.157
H10 C10 #4 C12 5 1 3 0 111.287 2.902 0.000 0.000 0.115
C10 C11 #5 C15 1 3 1 0 125.116 7.100 0.020 0.127 0.358
C15 C11 #5 C10 1 3 1 0 125.116 7.100 -0.009 -0.058 0.358
C10 C11 #5 N7 1 3 54 0 113.495 2.173 0.020 0.033 0.300
N7 C11 #5 C10 54 3 1 0 113.495 2.173 0.007 0.012 0.300
C15 C11 #5 N7 1 3 54 0 121.389 10.067 -0.009 -0.069 0.300
N7 C11 #5 C15 54 3 1 0 121.389 10.067 0.007 0.055 0.300
C10 C12 #6 C13 1 3 1 0 113.776 -4.240 0.034 -0.129 0.358
C13 C12 #6 C10 1 3 1 0 113.776 -4.240 0.030 -0.113 0.358
C10 C12 #6 O12 1 3 7 0 123.091 -1.319 0.034 -0.017 0.154
O12 C12 #6 C10 7 3 1 0 123.091 -1.319 0.000 0.000 0.856
C13 C12 #6 O12 1 3 7 0 123.099 -1.311 0.030 -0.015 0.154
O12 C12 #6 C13 7 3 1 0 123.099 -1.311 0.000 0.000 0.856
C7 C13 #7 C12 1 1 3 0 106.652 -0.865 0.031 -0.014 0.211
C12 C13 #7 C7 3 1 1 0 106.652 -0.865 0.030 -0.006 0.092
C7 C13 #7 H131 1 1 5 0 111.109 0.560 0.031 0.010 0.227
H131 C13 #7 C7 5 1 1 0 111.109 0.560 0.001 0.000 0.070
C7 C13 #7 H132 1 1 5 0 111.154 0.605 0.031 0.011 0.227
H132 C13 #7 C7 5 1 1 0 111.154 0.605 0.002 0.000 0.070
C12 C13 #7 H131 3 1 5 0 109.310 0.925 0.030 0.011 0.157
H131 C13 #7 C12 5 1 3 0 109.310 0.925 0.001 0.000 0.115
C12 C13 #7 H132 3 1 5 0 108.559 0.174 0.030 0.002 0.157
H132 C13 #7 C12 5 1 3 0 108.559 0.174 0.002 0.000 0.115
H131 C13 #7 H132 5 1 5 0 109.956 1.120 0.001 0.000 0.115
H132 C13 #7 H131 5 1 5 0 109.956 1.120 0.002 0.001 0.115
C9 C14 #8 H141 1 1 5 0 110.432 -0.117 0.019 -0.001 0.227
H141 C14 #8 C9 5 1 1 0 110.432 -0.117 0.002 0.000 0.070
C9 C14 #8 H142 1 1 5 0 110.650 0.101 0.019 0.001 0.227
H142 C14 #8 C9 5 1 1 0 110.650 0.101 0.002 0.000 0.070
C9 C14 #8 H143 1 1 5 0 111.936 1.387 0.019 0.015 0.227
H143 C14 #8 C9 5 1 1 0 111.936 1.387 0.002 0.000 0.070
H141 C14 #8 H142 5 1 5 0 107.870 -0.966 0.002 -0.001 0.115
H142 C14 #8 H141 5 1 5 0 107.870 -0.966 0.002 -0.001 0.115
H141 C14 #8 H143 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115
H143 C14 #8 H141 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115
H142 C14 #8 H143 5 1 5 0 108.084 -0.752 0.002 0.000 0.115
H143 C14 #8 H142 5 1 5 0 108.084 -0.752 0.002 0.000 0.115
C11 C15 #9 H151 3 1 5 0 109.096 0.711 -0.009 -0.003 0.157
H151 C15 #9 C11 5 1 3 0 109.096 0.711 0.001 0.000 0.115
C11 C15 #9 H152 3 1 5 0 112.101 3.716 -0.009 -0.013 0.157
H152 C15 #9 C11 5 1 3 0 112.101 3.716 0.001 0.001 0.115
C11 C15 #9 H153 3 1 5 0 109.087 0.702 -0.009 -0.003 0.157
H153 C15 #9 C11 5 1 3 0 109.087 0.702 0.001 0.000 0.115
H151 C15 #9 H152 5 1 5 0 108.933 0.097 0.001 0.000 0.115
H152 C15 #9 H151 5 1 5 0 108.933 0.097 0.001 0.000 0.115
H151 C15 #9 H153 5 1 5 0 108.645 -0.191 0.001 0.000 0.115
H153 C15 #9 H151 5 1 5 0 108.645 -0.191 0.001 0.000 0.115
H152 C15 #9 H153 5 1 5 0 108.918 0.082 0.001 0.000 0.115
H153 C15 #9 H152 5 1 5 0 108.918 0.082 0.001 0.000 0.115
C7 N7 #10 C11 1 54 3 0 117.277 -6.806 0.042 -0.139 0.192
C11 N7 #10 C7 3 54 1 0 117.277 -6.806 0.007 0.006 -0.051
C7 N7 #10 H1 1 54 36 0 121.513 -1.368 0.042 -0.035 0.240
H1 N7 #10 C7 36 54 1 0 121.513 -1.368 0.004 -0.001 0.079
C11 N7 #10 H1 3 54 36 0 121.206 1.508 0.007 0.000 0.005
H1 N7 #10 C11 36 54 3 0 121.206 1.508 0.004 0.002 0.127
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3825
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C10 C11 C15 N7 #10 1 3 1 54 0.175 0.000 0.130
C10 C11 N7 C15 #9 1 3 54 1 -0.156 0.000 0.130
C15 C11 N7 C10 #4 1 3 54 1 0.167 0.000 0.130
C10 C12 C13 O12 #11 1 3 1 7 1.738 0.010 0.146
C10 C12 O12 C13 #7 1 3 7 1 -1.899 0.012 0.146
C13 C12 O12 C10 #4 1 3 7 1 1.899 0.012 0.146
C7 N7 C11 H1 #12 1 54 3 36 -0.601 0.000 0.016
C7 N7 H1 C11 #5 1 54 36 3 0.627 0.000 0.016
C11 N7 H1 C7 #1 3 54 36 1 -0.625 0.000 0.016
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C7 C8 #2 C9 #3 C10 1 1 1 1 0 0.993 0.435 0.103 0.681 0.332
C7 C8 #2 C9 #3 C14 1 1 1 1 0 126.259 0.787 0.103 0.681 0.332
C7 C8 #2 C9 #3 H9 1 1 1 5 0 -116.111 -0.068 0.639 -0.630 0.264
C7 C13 #7 C12 #6 C10 1 1 3 1 0 2.383 0.646 0.103 0.177 0.545
C7 C13 #7 C12 #6 O12 1 1 3 7 0 -179.692 0.000 0.825 0.139 0.325
C7 N7 #10 C11 #5 C10 1 54 3 1 0 -0.617 0.001 0.000 8.000 0.000
C7 N7 #10 C11 #5 C15 1 54 3 1 0 179.566 0.000 0.000 8.000 0.000
C8 C7 #1 C13 #7 C12 1 1 1 3 0 59.032 -0.065 0.066 -0.156 0.143
C8 C7 #1 C13 #7 H131 1 1 1 5 0 -60.010 0.007 0.639 -0.630 0.264
C8 C7 #1 C13 #7 H132 1 1 1 5 0 177.193 0.000 0.639 -0.630 0.264
C8 C7 #1 N7 #10 C11 1 1 54 3 0 -57.783 0.000 0.000 0.000 0.000
C8 C7 #1 N7 #10 H1 1 1 54 36 0 121.512 0.000 0.000 0.000 0.000
C8 C9 #3 C10 #4 C11 1 1 1 3 0 -56.551 -0.056 0.066 -0.156 0.143
C8 C9 #3 C10 #4 C12 1 1 1 3 0 57.698 -0.060 0.066 -0.156 0.143
C8 C9 #3 C10 #4 H10 1 1 1 5 0 -179.065 0.000 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H141 1 1 1 5 0 61.058 -0.008 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H142 1 1 1 5 0 -179.579 0.000 0.639 -0.630 0.264
C8 C9 #3 C14 #8 H143 1 1 1 5 0 -58.955 0.022 0.639 -0.630 0.264
C9 C8 #2 C7 #1 C13 1 1 1 1 0 -61.701 0.605 0.103 0.681 0.332
C9 C8 #2 C7 #1 N7 1 1 1 54 0 53.410 0.009 0.000 0.000 0.300
C9 C8 #2 C7 #1 H7 1 1 1 5 0 171.779 0.002 0.639 -0.630 0.264
C9 C10 #4 C11 #5 C15 1 1 3 1 0 -120.320 0.702 0.103 0.177 0.545
C9 C10 #4 C11 #5 N7 1 1 3 54 0 59.870 0.299 0.000 0.400 0.300
C9 C10 #4 C12 #6 C13 1 1 3 1 0 -61.693 0.214 0.103 0.177 0.545
C9 C10 #4 C12 #6 O12 1 1 3 7 0 120.382 0.632 0.825 0.139 0.325
C10 C9 #3 C8 #2 H81 1 1 1 5 0 121.466 -0.042 0.639 -0.630 0.264
C10 C9 #3 C8 #2 H82 1 1 1 5 0 -121.148 -0.043 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H141 1 1 1 5 0 -175.992 0.001 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H142 1 1 1 5 0 -56.629 0.058 0.639 -0.630 0.264
C10 C9 #3 C14 #8 H143 1 1 1 5 0 63.995 -0.046 0.639 -0.630 0.264
C10 C11 #5 C15 #9 H151 1 3 1 5 0 -60.003 0.009 -0.073 0.085 0.531
C10 C11 #5 C15 #9 H152 1 3 1 5 0 179.256 0.000 -0.073 0.085 0.531
C10 C11 #5 C15 #9 H153 1 3 1 5 0 58.538 0.007 -0.073 0.085 0.531
C10 C11 #5 N7 #10 H1 1 3 54 36 0 -179.914 0.000 0.000 8.000 0.000
C10 C12 #6 C13 #7 H131 1 3 1 5 0 122.590 0.572 -0.073 0.085 0.531
C10 C12 #6 C13 #7 H132 1 3 1 5 0 -117.468 0.576 -0.073 0.085 0.531
C11 C10 #4 C9 #3 C14 3 1 1 1 0 178.675 0.000 0.066 -0.156 0.143
C11 C10 #4 C9 #3 H9 3 1 1 5 0 60.179 -0.148 -0.256 0.058 0.000
C11 C10 #4 C12 #6 C13 3 1 3 1 0 52.144 0.023 0.000 0.000 0.550
C11 C10 #4 C12 #6 O12 3 1 3 7 0 -125.782 0.654 0.000 0.400 0.400
C11 N7 #10 C7 #1 C13 3 54 1 1 0 59.207 0.000 0.000 0.000 0.000
C11 N7 #10 C7 #1 H7 3 54 1 5 0 -178.933 0.000 0.000 0.000 -0.315
C12 C10 #4 C9 #3 C14 3 1 1 1 0 -67.076 -0.082 0.066 -0.156 0.143
C12 C10 #4 C9 #3 H9 3 1 1 5 0 174.428 0.000 -0.256 0.058 0.000
C12 C10 #4 C11 #5 C15 3 1 3 1 0 125.017 0.541 0.000 0.000 0.550
C12 C10 #4 C11 #5 N7 3 1 3 54 0 -54.793 0.273 0.000 0.400 0.300
C12 C13 #7 C7 #1 N7 3 1 1 54 0 -55.400 0.004 0.000 0.000 0.300
C12 C13 #7 C7 #1 H7 3 1 1 5 0 -174.497 0.000 -0.256 0.058 0.000
C13 C7 #1 C8 #2 H81 1 1 1 5 0 178.465 0.000 0.639 -0.630 0.264
C13 C7 #1 C8 #2 H82 1 1 1 5 0 61.300 -0.011 0.639 -0.630 0.264
C13 C7 #1 N7 #10 H1 1 1 54 36 0 -121.498 0.000 0.000 0.000 0.000
C13 C12 #6 C10 #4 H10 1 3 1 5 0 174.005 0.014 -0.073 0.085 0.531
C14 C9 #3 C8 #2 H81 1 1 1 5 0 -113.268 -0.083 0.639 -0.630 0.264
C14 C9 #3 C8 #2 H82 1 1 1 5 0 4.118 0.896 0.639 -0.630 0.264
C14 C9 #3 C10 #4 H10 1 1 1 5 0 56.161 0.065 0.639 -0.630 0.264
C15 C11 #5 C10 #4 H10 1 3 1 5 0 3.224 0.455 -0.073 0.085 0.531
C15 C11 #5 N7 #10 H1 1 3 54 36 0 0.268 0.000 0.000 8.000 0.000
N7 C7 #1 C8 #2 H81 54 1 1 5 0 -66.424 0.008 0.000 0.000 0.300
N7 C7 #1 C8 #2 H82 54 1 1 5 0 176.411 0.003 0.000 0.000 0.300
N7 C7 #1 C13 #7 H131 54 1 1 5 0 -174.442 0.006 0.000 0.000 0.300
N7 C7 #1 C13 #7 H132 54 1 1 5 0 62.761 0.002 0.000 0.000 0.300
N7 C11 #5 C10 #4 H10 54 3 1 5 0 -176.586 0.004 0.000 0.400 0.300
N7 C11 #5 C15 #9 H151 54 3 1 5 0 119.793 0.601 0.000 0.400 0.300
N7 C11 #5 C15 #9 H152 54 3 1 5 0 -0.949 0.300 0.000 0.400 0.300
N7 C11 #5 C15 #9 H153 54 3 1 5 0 -121.666 0.589 0.000 0.400 0.300
O12 C12 #6 C10 #4 H10 7 3 1 5 0 -3.920 0.956 0.659 -1.407 0.308
O12 C12 #6 C13 #7 H131 7 3 1 5 0 -59.485 -0.547 0.659 -1.407 0.308
O12 C12 #6 C13 #7 H132 7 3 1 5 0 60.457 -0.573 0.659 -1.407 0.308
H1 N7 #10 C7 #1 H7 36 54 1 5 0 0.362 0.315 0.000 0.000 0.315
H7 C7 #1 C8 #2 H81 5 1 1 5 0 51.945 -0.616 0.284 -1.386 0.314
H7 C7 #1 C8 #2 H82 5 1 1 5 0 -65.219 -0.935 0.284 -1.386 0.314
H7 C7 #1 C13 #7 H131 5 1 1 5 0 66.460 -0.957 0.284 -1.386 0.314
H7 C7 #1 C13 #7 H132 5 1 1 5 0 -56.336 -0.737 0.284 -1.386 0.314
H81 C8 #2 C9 #3 H9 5 1 1 5 0 4.361 0.585 0.284 -1.386 0.314
H82 C8 #2 C9 #3 H9 5 1 1 5 0 121.747 -0.622 0.284 -1.386 0.314
H9 C9 #3 C10 #4 H10 5 1 1 5 0 -62.335 -0.878 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H141 5 1 1 5 0 -56.867 -0.750 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H142 5 1 1 5 0 62.496 -0.881 0.284 -1.386 0.314
H9 C9 #3 C14 #8 H143 5 1 1 5 0 -176.880 -0.002 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.6680
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.697 22.978 48.809 -25.831 -9.180 -0.101
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C10 #4 C7 #1 2.579 4.672 6.738 -2.067 3.999 3.938 0.068
C11 #5 C8 #2 2.835 1.872 3.050 -1.177 0.000 3.961 0.068
C12 #6 C8 #2 2.879 1.563 2.630 -1.067 0.000 3.961 0.068
C13 #7 C9 #3 2.994 0.880 1.680 -0.801 0.000 3.938 0.068
C13 #7 C11 #5 2.866 1.651 2.749 -1.099 1.448 3.961 0.068
C14 #8 C7 #1 3.687 -0.053 0.155 -0.208 0.000 3.938 0.068
C14 #8 C11 #5 3.841 -0.065 0.100 -0.166 0.000 3.961 0.068
C14 #8 C12 #6 3.044 0.756 1.502 -0.747 0.000 3.961 0.068
C14 #8 C13 #7 3.724 -0.058 0.137 -0.195 0.000 3.938 0.068
C15 #9 C7 #1 3.785 -0.064 0.112 -0.176 1.371 3.938 0.068
C15 #9 C8 #2 4.211 -0.059 0.028 -0.087 0.000 3.938 0.068
C15 #9 C9 #3 3.653 -0.047 0.174 -0.221 0.000 3.938 0.068
C15 #9 C12 #6 3.678 -0.048 0.172 -0.220 1.826 3.961 0.068
C15 #9 C13 #7 4.247 -0.057 0.025 -0.083 0.288 3.938 0.068
N7 #10 C9 #3 2.810 2.706 4.174 -1.469 0.000 4.053 0.069
N7 #10 C12 #6 2.763 3.404 5.098 -1.695 -5.795 4.073 0.069
N7 #10 C14 #8 4.250 -0.064 0.037 -0.101 0.000 4.053 0.069
O12 #11 C7 #1 3.627 -0.064 0.101 -0.165 -13.363 3.747 0.067
O12 #11 C8 #2 4.014 -0.057 0.027 -0.085 0.000 3.747 0.067
O12 #11 C9 #3 3.440 -0.038 0.194 -0.232 0.000 3.747 0.067
O12 #11 C11 #5 3.436 -0.029 0.214 -0.243 -11.321 3.776 0.066
O12 #11 C14 #8 3.599 -0.062 0.111 -0.173 0.000 3.747 0.067
O12 #11 N7 #10 3.904 -0.064 0.061 -0.125 6.994 3.889 0.064
H1 #12 C8 #2 3.224 -0.033 0.041 -0.073 0.000 3.276 0.033
H1 #12 C10 #4 3.315 -0.033 0.028 -0.061 3.612 3.276 0.033
H1 #12 C13 #7 3.235 -0.033 0.039 -0.072 1.850 3.276 0.033
H1 #12 C15 #9 2.620 0.197 0.479 -0.282 2.276 3.276 0.033
H7 #13 C9 #3 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028
H7 #13 C10 #4 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028
H7 #13 C11 #5 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027
H7 #13 C12 #6 3.437 -0.024 0.055 -0.079 0.000 3.633 0.027
H7 #13 H1 #12 2.391 0.026 0.142 -0.116 0.000 2.792 0.021
H81 #14 C10 #4 3.260 -0.010 0.096 -0.107 0.000 3.599 0.028
H81 #14 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H81 #14 C12 #6 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H81 #14 C13 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H81 #14 C14 #8 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H81 #14 N7 #10 2.720 0.640 1.064 -0.424 0.000 3.763 0.026
H81 #14 H7 #13 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H82 #15 C10 #4 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028
H82 #15 C11 #5 3.840 -0.025 0.013 -0.038 0.000 3.633 0.027
H82 #15 C12 #6 3.285 -0.009 0.097 -0.106 0.000 3.633 0.027
H82 #15 C13 #7 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H82 #15 C14 #8 2.562 0.825 1.330 -0.505 0.000 3.599 0.028
H82 #15 N7 #10 3.400 -0.009 0.092 -0.101 0.000 3.763 0.026
H82 #15 H7 #13 2.586 0.013 0.119 -0.106 0.000 2.970 0.022
H9 #16 C7 #1 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028
H9 #16 C11 #5 2.658 0.585 0.999 -0.414 0.000 3.633 0.027
H9 #16 C12 #6 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027
H9 #16 C15 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #16 N7 #10 3.135 0.069 0.239 -0.170 0.000 3.763 0.026
H9 #16 H81 #14 2.249 0.295 0.556 -0.261 0.000 2.970 0.022
H9 #16 H82 #15 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022
H10 #17 C7 #1 3.670 -0.028 0.022 -0.049 0.000 3.599 0.028
H10 #17 C8 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028
H10 #17 C13 #7 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H10 #17 C14 #8 2.831 0.221 0.487 -0.266 0.000 3.599 0.028
H10 #17 C15 #9 2.771 0.304 0.610 -0.306 0.000 3.599 0.028
H10 #17 N7 #10 3.271 0.017 0.146 -0.129 0.000 3.763 0.026
H10 #17 O12 #11 2.591 0.266 0.600 -0.334 0.000 3.280 0.036
H10 #17 H9 #16 2.553 0.023 0.139 -0.116 0.000 2.970 0.022
H131 #18 C8 #2 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H131 #18 C9 #3 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028
H131 #18 C10 #4 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028
H131 #18 C11 #5 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027
H131 #18 C14 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028
H131 #18 N7 #10 3.414 -0.010 0.088 -0.098 0.000 3.763 0.026
H131 #18 O12 #11 2.747 0.085 0.314 -0.229 0.000 3.280 0.036
H131 #18 H7 #13 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H131 #18 H82 #15 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H132 #19 C8 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H132 #19 C10 #4 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028
H132 #19 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027
H132 #19 N7 #10 2.719 0.641 1.065 -0.424 0.000 3.763 0.026
H132 #19 O12 #11 2.742 0.089 0.321 -0.232 0.000 3.280 0.036
H132 #19 H7 #13 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H141 #20 C8 #2 2.813 0.243 0.520 -0.277 0.000 3.599 0.028
H141 #20 C10 #4 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028
H141 #20 H82 #15 2.592 0.011 0.116 -0.105 0.000 2.970 0.022
H141 #20 H9 #16 2.443 0.076 0.229 -0.153 0.000 2.970 0.022
H142 #21 C8 #2 3.511 -0.028 0.038 -0.066 0.000 3.599 0.028
H142 #21 C10 #4 2.792 0.272 0.563 -0.291 0.000 3.599 0.028
H142 #21 C12 #6 3.435 -0.023 0.056 -0.079 0.000 3.633 0.027
H142 #21 H9 #16 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H142 #21 H10 #17 2.618 0.005 0.103 -0.098 0.000 2.970 0.022
H143 #22 C7 #1 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028
H143 #22 C8 #2 2.819 0.235 0.509 -0.274 0.000 3.599 0.028
H143 #22 C10 #4 2.869 0.177 0.422 -0.244 0.000 3.599 0.028
H143 #22 C12 #6 2.763 0.355 0.679 -0.324 0.000 3.633 0.027
H143 #22 C13 #7 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H143 #22 O12 #11 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036
H143 #22 H82 #15 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H143 #22 H9 #16 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H143 #22 H131 #18 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H151 #23 C10 #4 2.944 0.111 0.318 -0.207 0.000 3.599 0.028
H151 #23 C12 #6 3.713 -0.027 0.021 -0.048 0.000 3.633 0.027
H151 #23 N7 #10 3.116 0.079 0.256 -0.177 0.000 3.763 0.026
H151 #23 H10 #17 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022
H152 #24 C10 #4 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028
H152 #24 N7 #10 2.566 1.207 1.820 -0.613 0.000 3.763 0.026
H152 #24 H1 #12 2.318 0.061 0.203 -0.142 0.000 2.792 0.021
H153 #25 C9 #3 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H153 #25 C10 #4 2.934 0.118 0.330 -0.212 0.000 3.599 0.028
H153 #25 N7 #10 3.126 0.073 0.247 -0.173 0.000 3.763 0.026
H153 #25 H10 #17 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE 981051407
New Structure Name/Conformational Index: CIKSEU10
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 13
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 2 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 3 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=C C2 #2 C=N N3 #3 N=C C3 #4 C=N
C4 #5 C=C C5 #6 C=C N6 #7 N=C C6 #8 C=N
C7 #9 C=C C8 #10 C=C C9 #11 C=C C91 #12 C=C
N9 #13 NC=N C10 #14 CSP N11 #15 NSP H8 #16 HC
H6 #17 HC H5 #18 HC H4 #19 HC H2 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 C2 #2 3 N3 #3 9 C3 #4 3
C4 #5 2 C5 #6 2 N6 #7 9 C6 #8 3
C7 #9 2 C8 #10 2 C9 #11 2 C91 #12 2
N9 #13 40 C10 #14 4 N11 #15 42 H8 #16 5
H6 #17 5 H5 #18 5 H4 #19 5 H2 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C91 #12 0.000
N9 #13 0.000 C10 #14 0.000 N11 #15 0.000 H8 #16 0.000
H6 #17 0.000 H5 #18 0.000 H4 #19 0.000 H2 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.621 C2 #2 0.601 N3 #3 -0.661 C3 #4 0.486
C4 #5 0.079 C5 #6 0.021 N6 #7 -0.621 C6 #8 0.486
C7 #9 -0.136 C8 #10 -0.150 C9 #11 -0.150 C91 #12 0.271
N9 #13 -0.200 C10 #14 0.492 N11 #15 -0.557 H8 #16 0.150
H6 #17 0.150 H5 #18 0.150 H4 #19 0.150 H2 #20 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -38.93480
Bond Stretching 2.21130
Angle Bending 12.27962
Out-of-Plane Bending 0.00000
Stretch-Bend -1.10303
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.19500
Total Torsion -0.19500
Nonbonded
vdW Repulsion 53.94390
vdW Attraction -24.81450
Net vdW 29.12940
Electrostatic -81.25709
RMS gradient = 3.19E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 9 3 0 1.299 1.290 0.009 0.059 10.077
N1 #1 C91 #12 9 2 1 1.373 1.360 0.013 0.071 6.385
C2 #2 N3 #3 3 9 1 1.377 1.364 0.013 0.074 6.273
C2 #2 H2 #20 3 5 0 1.104 1.101 0.003 0.002 4.650
N3 #3 C3 #4 9 3 0 1.304 1.290 0.014 0.141 10.077
C3 #4 C4 #5 3 2 1 1.491 1.468 0.023 0.166 4.565
C3 #4 N9 #13 3 40 0 1.378 1.370 0.008 0.031 6.110
C4 #5 C5 #6 2 2 0 1.346 1.333 0.013 0.121 9.505
C4 #5 C10 #14 2 4 1 1.416 1.415 0.001 0.000 5.657
C5 #6 N6 #7 2 9 1 1.384 1.360 0.024 0.257 6.385
C5 #6 H8 #16 2 5 0 1.090 1.083 0.007 0.018 5.170
N6 #7 C6 #8 9 3 0 1.311 1.290 0.021 0.309 10.077
C6 #8 C7 #9 3 2 1 1.493 1.468 0.025 0.198 4.565
C6 #8 N9 #13 3 40 0 1.390 1.370 0.020 0.173 6.110
C7 #9 C8 #10 2 2 0 1.342 1.333 0.009 0.056 9.505
C7 #9 H6 #17 2 5 0 1.081 1.083 -0.002 0.001 5.170
C8 #10 C9 #11 2 2 1 1.452 1.430 0.022 0.175 5.310
C8 #10 H5 #18 2 5 0 1.086 1.083 0.003 0.003 5.170
C9 #11 C91 #12 2 2 0 1.350 1.333 0.017 0.189 9.505
C9 #11 H4 #19 2 5 0 1.086 1.083 0.003 0.003 5.170
C91 #12 N9 #13 2 40 0 1.390 1.370 0.020 0.163 6.110
C10 #14 N11 #15 4 42 0 1.161 1.160 0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 2.2113
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C91 3 9 2 1 115.490 109.856 5.634 0.830 1.242
N1 C2 #2 N3 9 3 9 1 126.442 120.094 6.348 0.945 1.119
N1 C2 #2 H2 9 3 5 0 117.808 119.491 -1.683 0.039 0.623
N3 C2 #2 H2 9 3 5 1 115.750 117.168 -1.418 0.028 0.638
C2 N3 #3 C3 3 9 3 1 116.569 111.488 5.081 0.657 1.204
N3 C3 #4 C4 9 3 2 1 120.557 122.253 -1.696 0.053 0.831
N3 C3 #4 N9 9 3 40 0 122.916 128.078 -5.162 0.511 0.844
C4 C3 #4 N9 2 3 40 1 116.527 123.437 -6.910 0.998 0.910
C3 C4 #5 C5 3 2 2 1 115.194 111.297 3.897 0.177 0.545
C3 C4 #5 C10 3 2 4 2 122.034 119.739 2.295 0.100 0.878
C5 C4 #5 C10 2 2 4 1 122.771 121.053 1.718 0.058 0.902
C4 C5 #6 N6 2 2 9 1 127.143 123.536 3.607 0.267 0.960
C4 C5 #6 H8 2 2 5 0 119.219 121.004 -1.785 0.038 0.535
N6 C5 #6 H8 9 2 5 1 113.639 117.000 -3.361 0.163 0.643
C5 N6 #7 C6 2 9 3 1 116.543 109.856 6.687 1.161 1.242
N6 C6 #8 C7 9 3 2 1 117.810 122.253 -4.443 0.371 0.831
N6 C6 #8 N9 9 3 40 0 122.619 128.078 -5.459 0.572 0.844
C7 C6 #8 N9 2 3 40 1 119.571 123.437 -3.866 0.306 0.910
C6 C7 #9 C8 3 2 2 1 116.657 111.297 5.360 0.330 0.545
C6 C7 #9 H6 3 2 5 1 119.045 117.291 1.754 0.032 0.487
C8 C7 #9 H6 2 2 5 0 124.298 121.004 3.294 0.124 0.535
C7 C8 #10 C9 2 2 2 1 121.768 121.550 0.218 0.001 0.747
C7 C8 #10 H5 2 2 5 0 120.625 121.004 -0.379 0.002 0.535
C9 C8 #10 H5 2 2 5 1 117.607 118.442 -0.835 0.007 0.463
C8 C9 #11 C91 2 2 2 1 121.130 121.550 -0.420 0.003 0.747
C8 C9 #11 H4 2 2 5 1 118.227 118.442 -0.215 0.000 0.463
C91 C9 #11 H4 2 2 5 0 120.643 121.004 -0.361 0.002 0.535
N1 C91 #12 C9 9 2 2 1 118.569 123.536 -4.967 0.537 0.960
N1 C91 #12 N9 9 2 40 1 122.101 130.521 -8.420 1.517 0.922
C9 C91 #12 N9 2 2 40 0 119.330 126.830 -7.500 1.003 0.773
C3 N9 #13 C6 3 40 3 0 121.974 128.240 -6.266 0.793 0.883
C3 N9 #13 C91 3 40 2 0 116.483 121.660 -5.177 0.597 0.981
C6 N9 #13 C91 3 40 2 0 121.543 121.660 -0.117 0.000 0.981
C4 C10 #14 N11 2 4 42 1 177.685 180.000 -2.315 0.056 0.474
TOTAL ANGLE STRAIN ENERGY = 12.2796
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C91 3 9 2 1 115.490 5.634 0.009 0.039 0.300
C91 N1 #1 C2 2 9 3 1 115.490 5.634 0.013 0.053 0.300
N1 C2 #2 N3 9 3 9 1 126.442 6.348 0.009 0.044 0.300
N3 C2 #2 N1 9 3 9 1 126.442 6.348 0.013 0.062 0.300
N1 C2 #2 H2 9 3 5 0 117.808 -1.683 0.009 -0.026 0.669
H2 C2 #2 N1 5 3 9 0 117.808 -1.683 0.003 0.000 0.037
N3 C2 #2 H2 9 3 5 2 115.750 -1.418 0.013 -0.014 0.300
H2 C2 #2 N3 5 3 9 2 115.750 -1.418 0.003 -0.001 0.100
C2 N3 #3 C3 3 9 3 1 116.569 5.081 0.013 0.050 0.300
C3 N3 #3 C2 3 9 3 1 116.569 5.081 0.014 0.054 0.300
N3 C3 #4 C4 9 3 2 1 120.557 -1.696 0.014 -0.037 0.610
C4 C3 #4 N3 2 3 9 1 120.557 -1.696 0.023 -0.022 0.227
N3 C3 #4 N9 9 3 40 0 122.916 -5.162 0.014 -0.125 0.680
N9 C3 #4 N3 40 3 9 0 122.916 -5.162 0.008 -0.029 0.260
C4 C3 #4 N9 2 3 40 1 116.527 -6.910 0.023 -0.120 0.300
N9 C3 #4 C4 40 3 2 1 116.527 -6.910 0.008 -0.044 0.300
C3 C4 #5 C5 3 2 2 2 115.194 3.897 0.023 0.025 0.112
C5 C4 #5 C3 2 2 3 2 115.194 3.897 0.013 0.020 0.155
C3 C4 #5 C10 3 2 4 3 122.034 2.295 0.023 0.040 0.300
C10 C4 #5 C3 4 2 3 3 122.034 2.295 0.001 0.001 0.300
C5 C4 #5 C10 2 2 4 2 122.771 1.718 0.013 0.017 0.300
C10 C4 #5 C5 4 2 2 2 122.771 1.718 0.001 0.001 0.300
C4 C5 #6 N6 2 2 9 2 127.143 3.607 0.013 0.037 0.300
N6 C5 #6 C4 9 2 2 2 127.143 3.607 0.024 0.066 0.300
C4 C5 #6 H8 2 2 5 0 119.219 -1.785 0.013 -0.012 0.207
H8 C5 #6 C4 5 2 2 0 119.219 -1.785 0.007 -0.005 0.157
N6 C5 #6 H8 9 2 5 2 113.639 -3.361 0.024 -0.061 0.300
H8 C5 #6 N6 5 2 9 2 113.639 -3.361 0.007 -0.006 0.100
C5 N6 #7 C6 2 9 3 1 116.543 6.687 0.024 0.122 0.300
C6 N6 #7 C5 3 9 2 1 116.543 6.687 0.021 0.106 0.300
N6 C6 #8 C7 9 3 2 1 117.810 -4.443 0.021 -0.143 0.610
C7 C6 #8 N6 2 3 9 1 117.810 -4.443 0.025 -0.064 0.227
N6 C6 #8 N9 9 3 40 0 122.619 -5.459 0.021 -0.196 0.680
N9 C6 #8 N6 40 3 9 0 122.619 -5.459 0.020 -0.072 0.260
C7 C6 #8 N9 2 3 40 1 119.571 -3.866 0.025 -0.073 0.300
N9 C6 #8 C7 40 3 2 1 119.571 -3.866 0.020 -0.059 0.300
C6 C7 #9 C8 3 2 2 2 116.657 5.360 0.025 0.038 0.112
C8 C7 #9 C6 2 2 3 2 116.657 5.360 0.009 0.019 0.155
C6 C7 #9 H6 3 2 5 1 119.045 1.754 0.025 0.029 0.264
H6 C7 #9 C6 5 2 3 1 119.045 1.754 -0.002 -0.001 0.156
C8 C7 #9 H6 2 2 5 0 124.298 3.294 0.009 0.016 0.207
H6 C7 #9 C8 5 2 2 0 124.298 3.294 -0.002 -0.002 0.157
C7 C8 #10 C9 2 2 2 1 121.768 0.218 0.009 0.001 0.219
C9 C8 #10 C7 2 2 2 1 121.768 0.218 0.022 0.003 0.250
C7 C8 #10 H5 2 2 5 0 120.625 -0.379 0.009 -0.002 0.207
H5 C8 #10 C7 5 2 2 0 120.625 -0.379 0.003 0.000 0.157
C9 C8 #10 H5 2 2 5 1 117.607 -0.835 0.022 -0.012 0.267
H5 C8 #10 C9 5 2 2 1 117.607 -0.835 0.003 -0.001 0.159
C8 C9 #11 C91 2 2 2 1 121.130 -0.420 0.022 -0.006 0.250
C91 C9 #11 C8 2 2 2 1 121.130 -0.420 0.017 -0.004 0.219
C8 C9 #11 H4 2 2 5 1 118.227 -0.215 0.022 -0.003 0.267
H4 C9 #11 C8 5 2 2 1 118.227 -0.215 0.003 0.000 0.159
C91 C9 #11 H4 2 2 5 0 120.643 -0.361 0.017 -0.003 0.207
H4 C9 #11 C91 5 2 2 0 120.643 -0.361 0.003 0.000 0.157
N1 C91 #12 C9 9 2 2 2 118.569 -4.967 0.013 -0.047 0.300
C9 C91 #12 N1 2 2 9 2 118.569 -4.967 0.017 -0.063 0.300
N1 C91 #12 N9 9 2 40 1 122.101 -8.420 0.013 -0.080 0.300
N9 C91 #12 N1 40 2 9 1 122.101 -8.420 0.020 -0.125 0.300
C9 C91 #12 N9 2 2 40 0 119.330 -7.500 0.017 -0.092 0.289
N9 C91 #12 C9 40 2 2 0 119.330 -7.500 0.020 -0.144 0.390
C3 N9 #13 C6 3 40 3 0 121.974 -6.266 0.008 -0.040 0.300
C6 N9 #13 C3 3 40 3 0 121.974 -6.266 0.020 -0.096 0.300
C3 N9 #13 C91 3 40 2 0 116.483 -5.177 0.008 -0.033 0.300
C91 N9 #13 C3 2 40 3 0 116.483 -5.177 0.020 -0.077 0.300
C6 N9 #13 C91 3 40 2 0 121.543 -0.117 0.020 -0.002 0.300
C91 N9 #13 C6 2 40 3 0 121.543 -0.117 0.020 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.1030
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 N3 H2 #20 9 3 9 5 0.000 0.000 0.130
N1 C2 H2 N3 #3 9 3 5 9 0.000 0.000 0.130
N3 C2 H2 N1 #1 9 3 5 9 0.000 0.000 0.130
N3 C3 C4 N9 #13 9 3 2 40 0.000 0.000 0.130
N3 C3 N9 C4 #5 9 3 40 2 0.000 0.000 0.130
C4 C3 N9 N3 #3 2 3 40 9 0.000 0.000 0.130
C3 C4 C5 C10 #14 3 2 2 4 0.000 0.000 0.020
C3 C4 C10 C5 #6 3 2 4 2 0.000 0.000 0.020
C5 C4 C10 C3 #4 2 2 4 3 0.000 0.000 0.020
C4 C5 N6 H8 #16 2 2 9 5 0.000 0.000 0.020
C4 C5 H8 N6 #7 2 2 5 9 0.000 0.000 0.020
N6 C5 H8 C4 #5 9 2 5 2 0.000 0.000 0.020
N6 C6 C7 N9 #13 9 3 2 40 0.000 0.000 0.130
N6 C6 N9 C7 #9 9 3 40 2 0.000 0.000 0.130
C7 C6 N9 N6 #7 2 3 40 9 0.000 0.000 0.130
C6 C7 C8 H6 #17 3 2 2 5 0.000 0.000 0.012
C6 C7 H6 C8 #10 3 2 5 2 0.000 0.000 0.012
C8 C7 H6 C6 #8 2 2 5 3 0.000 0.000 0.012
C7 C8 C9 H5 #18 2 2 2 5 0.000 0.000 0.013
C7 C8 H5 C9 #11 2 2 5 2 0.000 0.000 0.013
C9 C8 H5 C7 #9 2 2 5 2 0.000 0.000 0.013
C8 C9 C91 H4 #19 2 2 2 5 0.000 0.000 0.013
C8 C9 H4 C91 #12 2 2 5 2 0.000 0.000 0.013
C91 C9 H4 C8 #10 2 2 5 2 0.000 0.000 0.013
N1 C91 C9 N9 #13 9 2 2 40 0.000 0.000 0.020
N1 C91 N9 C9 #11 9 2 40 2 0.000 0.000 0.020
C9 C91 N9 N1 #1 2 2 40 9 0.000 0.000 0.020
C3 N9 C6 C91 #12 3 40 3 2 0.000 0.000 -0.005
C3 N9 C91 C6 #8 3 40 2 3 0.000 0.000 -0.005
C6 N9 C91 C3 #4 3 40 2 3 0.000 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C3 9 3 9 3 1 0.000 0.000 0.000 1.800 0.000
N1 C91 #12 C9 #11 C8 9 2 2 2 0 -179.995 0.000 0.000 12.000 0.000
N1 C91 #12 C9 #11 H4 9 2 2 5 0 0.004 0.000 0.000 12.000 0.000
N1 C91 #12 N9 #13 C3 9 2 40 3 2 -0.008 0.000 0.000 3.600 0.000
N1 C91 #12 N9 #13 C6 9 2 40 3 2 179.998 0.000 0.000 3.600 0.000
C2 N1 #1 C91 #12 C9 3 9 2 2 1 179.997 0.000 0.000 1.800 0.000
C2 N1 #1 C91 #12 N9 3 9 2 40 1 0.005 0.000 0.000 1.800 0.000
C2 N3 #3 C3 #4 C4 3 9 3 2 0 -179.997 0.000 0.000 16.000 0.000
C2 N3 #3 C3 #4 N9 3 9 3 40 0 -0.004 0.000 0.000 16.000 0.000
N3 C2 #2 N1 #1 C91 9 3 9 2 0 0.000 0.000 0.000 16.000 0.000
N3 C3 #4 C4 #5 C5 9 3 2 2 1 -179.998 0.000 0.296 1.514 0.481
N3 C3 #4 C4 #5 C10 9 3 2 4 1 -0.004 0.000 0.000 2.500 0.000
N3 C3 #4 N9 #13 C6 9 3 40 3 0 -179.999 0.000 0.000 3.900 0.000
N3 C3 #4 N9 #13 C91 9 3 40 2 0 0.008 0.000 0.000 3.900 0.000
C3 N3 #3 C2 #2 H2 3 9 3 5 1 -179.999 0.000 0.000 1.800 0.000
C3 C4 #5 C5 #6 N6 3 2 2 9 0 -0.007 0.000 0.000 12.000 0.000
C3 C4 #5 C5 #6 H8 3 2 2 5 0 -179.998 0.000 0.000 12.000 0.000
C3 N9 #13 C6 #8 N6 3 40 3 9 0 0.000 0.000 0.000 3.900 0.000
C3 N9 #13 C6 #8 C7 3 40 3 2 2 -179.996 0.000 0.000 3.600 0.000
C3 N9 #13 C91 #12 C9 3 40 2 2 0 179.999 0.000 0.000 3.700 0.000
C4 C3 #4 N9 #13 C6 2 3 40 3 2 -0.005 0.000 0.000 3.600 0.000
C4 C3 #4 N9 #13 C91 2 3 40 2 2 -179.999 0.000 0.000 3.600 0.000
C4 C5 #6 N6 #7 C6 2 2 9 3 1 0.002 0.000 0.000 1.800 0.000
C5 C4 #5 C3 #4 N9 2 2 3 40 1 0.008 0.000 0.000 2.500 0.000
C5 N6 #7 C6 #8 C7 2 9 3 2 0 179.998 0.000 0.000 16.000 0.000
C5 N6 #7 C6 #8 N9 2 9 3 40 0 0.002 0.000 0.000 16.000 0.000
N6 C5 #6 C4 #5 C10 9 2 2 4 0 179.999 0.000 0.000 12.000 0.000
N6 C6 #8 C7 #9 C8 9 3 2 2 1 180.000 0.000 0.296 1.514 0.481
N6 C6 #8 C7 #9 H6 9 3 2 5 1 0.006 -0.760 -0.290 1.519 -0.470
N6 C6 #8 N9 #13 C91 9 3 40 2 0 179.993 0.000 0.000 3.900 0.000
C6 N6 #7 C5 #6 H8 3 9 2 5 1 179.993 0.000 0.000 1.800 0.000
C6 C7 #9 C8 #10 C9 3 2 2 2 0 0.008 0.000 0.000 12.000 0.000
C6 C7 #9 C8 #10 H5 3 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C6 N9 #13 C91 #12 C9 3 40 2 2 0 0.006 0.000 0.000 3.700 0.000
C7 C6 #8 N9 #13 C91 2 3 40 2 2 -0.003 0.000 0.000 3.600 0.000
C7 C8 #10 C9 #11 C91 2 2 2 2 1 -0.005 0.971 0.094 1.621 0.877
C7 C8 #10 C9 #11 H4 2 2 2 5 1 179.996 0.000 0.317 1.421 -0.870
C8 C7 #9 C6 #8 N9 2 2 3 40 1 -0.004 0.000 0.000 2.500 0.000
C8 C9 #11 C91 #12 N9 2 2 2 40 0 -0.002 0.000 0.000 12.000 0.000
C9 C8 #10 C7 #9 H6 2 2 2 5 0 -179.998 0.000 0.000 12.000 0.000
C91 N1 #1 C2 #2 H2 2 9 3 5 0 179.999 0.000 0.000 16.000 0.000
C91 C9 #11 C8 #10 H5 2 2 2 5 1 -179.995 0.000 0.317 1.421 -0.870
N9 C3 #4 C4 #5 C10 40 3 2 4 1 -179.998 0.000 0.000 2.500 0.000
N9 C6 #8 C7 #9 H6 40 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
N9 C91 #12 C9 #11 H4 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C10 C4 #5 C5 #6 H8 4 2 2 5 0 0.008 0.000 0.000 12.000 0.000
H6 C7 #9 C8 #10 H5 5 2 2 5 0 -0.009 0.000 0.000 12.000 0.000
H5 C8 #10 C9 #11 H4 5 2 2 5 1 0.006 -0.406 -0.406 1.767 0.000
TOTAL TORSION STRAIN ENERGY = -0.1950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-52.128 29.129 53.944 -24.814 -81.257 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 N1 #1 2.735 2.342 3.690 -1.348 -26.970 3.892 0.069
C4 #5 N1 #1 4.225 -0.061 0.034 -0.095 -3.830 4.015 0.066
C4 #5 C2 #2 3.674 -0.013 0.258 -0.271 3.191 4.095 0.067
C5 #6 C2 #2 4.675 -0.044 0.012 -0.056 0.887 4.095 0.067
C5 #6 N3 #3 3.594 -0.010 0.263 -0.273 -0.949 4.015 0.066
N6 #7 N3 #3 4.132 -0.058 0.023 -0.082 32.596 3.789 0.072
N6 #7 C3 #4 2.828 1.600 2.689 -1.089 -26.099 3.892 0.069
C6 #8 N1 #1 3.690 -0.060 0.136 -0.196 -20.084 3.892 0.069
C6 #8 C2 #2 4.060 -0.067 0.053 -0.120 23.578 3.984 0.068
C6 #8 N3 #3 3.625 -0.051 0.169 -0.219 -21.751 3.892 0.069
C6 #8 C4 #5 2.785 3.202 4.812 -1.609 3.387 4.095 0.067
C7 #9 N1 #1 4.228 -0.061 0.034 -0.095 6.537 4.015 0.066
C7 #9 C3 #4 3.775 -0.042 0.186 -0.227 -4.287 4.095 0.067
C7 #9 C4 #5 4.278 -0.067 0.052 -0.119 -0.826 4.193 0.068
C7 #9 C5 #6 3.667 0.031 0.356 -0.325 -0.191 4.193 0.068
C8 #10 N1 #1 3.687 -0.038 0.193 -0.231 6.208 4.015 0.066
C8 #10 C2 #2 4.700 -0.043 0.011 -0.054 -6.302 4.095 0.067
C8 #10 C3 #4 4.159 -0.066 0.055 -0.121 -5.746 4.095 0.067
C8 #10 C5 #6 4.707 -0.048 0.015 -0.063 -0.220 4.193 0.068
C8 #10 N6 #7 3.591 -0.008 0.267 -0.275 6.372 4.015 0.066
C9 #11 C2 #2 3.493 0.093 0.470 -0.376 -6.337 4.095 0.067
C9 #11 N3 #3 4.061 -0.066 0.057 -0.123 8.009 4.015 0.066
C9 #11 C3 #4 3.594 0.023 0.336 -0.313 -4.978 4.095 0.067
C9 #11 C4 #5 4.806 -0.044 0.011 -0.055 -0.815 4.193 0.068
C9 #11 N6 #7 4.089 -0.065 0.052 -0.118 7.473 4.015 0.066
C9 #11 C6 #8 2.778 3.281 4.915 -1.634 -6.414 4.095 0.067
C91 #12 N3 #3 2.711 3.414 5.084 -1.670 -16.159 4.015 0.066
C91 #12 C4 #5 3.707 0.010 0.312 -0.303 1.426 4.193 0.068
C91 #12 C5 #6 4.070 -0.066 0.099 -0.165 0.459 4.193 0.068
C91 #12 N6 #7 3.635 -0.024 0.230 -0.254 -11.374 4.015 0.066
C91 #12 C7 #9 2.856 3.189 4.802 -1.613 -3.149 4.193 0.068
N9 #13 C2 #2 2.670 3.437 5.145 -1.708 -11.005 3.938 0.070
N9 #13 C5 #6 2.680 4.303 6.260 -1.957 -0.383 4.055 0.068
N9 #13 C8 #10 2.781 2.976 4.522 -1.546 2.639 4.055 0.068
C10 #14 C2 #2 4.282 -0.062 0.035 -0.097 22.671 4.073 0.067
C10 #14 N3 #3 2.906 1.513 2.555 -1.042 -27.407 3.991 0.067
C10 #14 N6 #7 3.736 -0.052 0.154 -0.206 -20.105 3.991 0.067
C10 #14 C6 #8 4.200 -0.065 0.045 -0.110 18.673 4.073 0.067
C10 #14 N9 #13 3.753 -0.050 0.168 -0.218 -6.445 4.032 0.068
N11 #15 N3 #3 3.707 -0.069 0.113 -0.181 32.545 3.841 0.072
N11 #15 C3 #4 3.613 -0.039 0.206 -0.245 -18.396 3.938 0.070
N11 #15 C5 #6 3.478 0.079 0.447 -0.369 -0.826 4.055 0.068
H8 #16 C3 #4 3.407 -0.022 0.062 -0.083 5.247 3.633 0.027
H8 #16 C6 #8 3.242 -0.002 0.113 -0.115 5.511 3.633 0.027
H8 #16 N9 #13 3.768 -0.027 0.014 -0.041 -2.610 3.563 0.030
H8 #16 C10 #14 2.656 0.812 1.288 -0.477 6.795 3.763 0.025
H8 #16 N11 #15 3.463 -0.029 0.043 -0.072 -7.900 3.563 0.030
H6 #17 C5 #6 4.018 -0.022 0.012 -0.034 0.257 3.793 0.025
H6 #17 N6 #7 2.638 0.434 0.815 -0.381 -8.629 3.489 0.031
H6 #17 C9 #11 3.450 -0.011 0.080 -0.091 -1.601 3.793 0.025
H6 #17 C91 #12 3.937 -0.023 0.015 -0.039 3.386 3.793 0.025
H6 #17 N9 #13 3.457 -0.029 0.044 -0.072 -2.130 3.563 0.030
H5 #18 C6 #8 3.425 -0.023 0.058 -0.081 5.221 3.633 0.027
H5 #18 C91 #12 3.395 -0.003 0.098 -0.101 2.939 3.793 0.025
H5 #18 N9 #13 3.865 -0.025 0.010 -0.035 -2.544 3.563 0.030
H5 #18 H6 #17 2.505 0.042 0.173 -0.131 2.193 2.970 0.022
H4 #19 N1 #1 2.574 0.599 1.045 -0.446 -8.841 3.489 0.031
H4 #19 C2 #2 3.862 -0.024 0.012 -0.037 7.652 3.633 0.027
H4 #19 C6 #8 3.864 -0.024 0.012 -0.037 6.180 3.633 0.027
H4 #19 C7 #9 3.397 -0.004 0.097 -0.101 -1.470 3.793 0.025
H4 #19 N9 #13 3.359 -0.025 0.063 -0.087 -2.192 3.563 0.030
H4 #19 H5 #18 2.469 0.060 0.204 -0.143 2.225 2.970 0.022
H2 #20 C3 #4 3.259 -0.005 0.106 -0.111 2.193 3.633 0.027
H2 #20 C91 #12 3.269 0.024 0.153 -0.129 1.220 3.793 0.025
H2 #20 N9 #13 3.773 -0.027 0.014 -0.041 -1.042 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE 981051407
New Structure Name/Conformational Index: CILBII
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 18
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR O1 #8 OR
O2 #9 ONO2 O21 #10 O2NO O22 #11 O2NO O3 #12 ONO2
O31 #13 O2NO O32 #14 O2NO O4 #15 ONO2 O41 #16 O2NO
O42 #17 O2NO O5 #18 OR O6 #19 ONO2 O61 #20 O2NO
O62 #21 O2NO N2 #22 NO3 N3 #23 NO3 N4 #24 NO3
N6 #25 NO3 H1 #26 HC H2 #27 HC H3 #28 HC
H4 #29 HC H5 #30 HC H61 #31 HC H62 #32 HC
H71 #33 HC H72 #34 HC H73 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 O1 #8 6
O2 #9 6 O21 #10 32 O22 #11 32 O3 #12 6
O31 #13 32 O32 #14 32 O4 #15 6 O41 #16 32
O42 #17 32 O5 #18 6 O6 #19 6 O61 #20 32
O62 #21 32 N2 #22 45 N3 #23 45 N4 #24 45
N6 #25 45 H1 #26 5 H2 #27 5 H3 #28 5
H4 #29 5 H5 #30 5 H61 #31 5 H62 #32 5
H71 #33 5 H72 #34 5 H73 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000
O2 #9 0.000 O21 #10 0.000 O22 #11 0.000 O3 #12 0.000
O31 #13 0.000 O32 #14 0.000 O4 #15 0.000 O41 #16 0.000
O42 #17 0.000 O5 #18 0.000 O6 #19 0.000 O61 #20 0.000
O62 #21 0.000 N2 #22 0.000 N3 #23 0.000 N4 #24 0.000
N6 #25 0.000 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000
H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000
H71 #33 0.000 H72 #34 0.000 H73 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.280
C5 #5 0.280 C6 #6 0.280 C7 #7 0.280 O1 #8 -0.560
O2 #9 -0.271 O21 #10 -0.520 O22 #11 -0.520 O3 #12 -0.271
O31 #13 -0.520 O32 #14 -0.520 O4 #15 -0.271 O41 #16 -0.520
O42 #17 -0.520 O5 #18 -0.560 O6 #19 -0.271 O61 #20 -0.520
O62 #21 -0.520 N2 #22 1.031 N3 #23 1.031 N4 #24 1.031
N6 #25 1.031 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000
H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000
H71 #33 0.000 H72 #34 0.000 H73 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -46.87950
Bond Stretching 2.26542
Angle Bending 19.08955
Out-of-Plane Bending 0.18033
Stretch-Bend 1.07318
Bond Torsion
Rotatable Bonds 4.15331
Ring Bonds 11.50628
Total Torsion 15.65959
Nonbonded
vdW Repulsion 86.84460
vdW Attraction -47.64862
Net vdW 39.19598
Electrostatic -124.34354
RMS gradient = 4.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.540 1.508 0.032 0.287 4.258
C1 #1 O1 #8 1 6 0 1.424 1.418 0.006 0.015 5.047
C1 #1 O5 #18 1 6 0 1.425 1.418 0.007 0.015 5.047
C1 #1 H1 #26 1 5 0 1.099 1.093 0.006 0.010 4.766
C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.273 4.258
C2 #2 O2 #9 1 6 0 1.431 1.418 0.013 0.062 5.047
C2 #2 H2 #27 1 5 0 1.097 1.093 0.004 0.006 4.766
C3 #3 C4 #4 1 1 0 1.546 1.508 0.038 0.412 4.258
C3 #3 O3 #12 1 6 0 1.438 1.418 0.020 0.143 5.047
C3 #3 H3 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #4 C5 #5 1 1 0 1.537 1.508 0.029 0.249 4.258
C4 #4 O4 #15 1 6 0 1.432 1.418 0.014 0.069 5.047
C4 #4 H4 #29 1 5 0 1.098 1.093 0.005 0.008 4.766
C5 #5 C6 #6 1 1 0 1.537 1.508 0.029 0.244 4.258
C5 #5 O5 #18 1 6 0 1.433 1.418 0.015 0.075 5.047
C5 #5 H5 #30 1 5 0 1.099 1.093 0.006 0.011 4.766
C6 #6 O6 #19 1 6 0 1.430 1.418 0.012 0.053 5.047
C6 #6 H61 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #32 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 O1 #8 1 6 0 1.422 1.418 0.004 0.006 5.047
C7 #7 H71 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #7 H72 #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #7 H73 #35 1 5 0 1.094 1.093 0.001 0.000 4.766
O2 #9 N2 #22 6 45 0 1.417 1.404 0.013 0.055 4.321
O21 #10 N2 #22 32 45 0 1.228 1.233 -0.005 0.014 9.420
O22 #11 N2 #22 32 45 0 1.230 1.233 -0.003 0.008 9.420
O3 #12 N3 #23 6 45 0 1.418 1.404 0.014 0.058 4.321
O31 #13 N3 #23 32 45 0 1.229 1.233 -0.004 0.009 9.420
O32 #14 N3 #23 32 45 0 1.227 1.233 -0.006 0.025 9.420
O4 #15 N4 #24 6 45 0 1.417 1.404 0.013 0.053 4.321
O41 #16 N4 #24 32 45 0 1.229 1.233 -0.004 0.011 9.420
O42 #17 N4 #24 32 45 0 1.227 1.233 -0.006 0.029 9.420
O6 #19 N6 #25 6 45 0 1.415 1.404 0.011 0.035 4.321
O61 #20 N6 #25 32 45 0 1.229 1.233 -0.004 0.012 9.420
O62 #21 N6 #25 32 45 0 1.231 1.233 -0.002 0.002 9.420
TOTAL BOND STRAIN ENERGY = 2.2654
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 1 6 0 107.990 108.133 -0.143 0.000 0.992
C2 C1 #1 O5 1 1 6 0 110.002 108.133 1.869 0.075 0.992
C2 C1 #1 H1 1 1 5 0 110.227 110.549 -0.322 0.001 0.636
O1 C1 #1 O5 6 1 6 0 109.935 111.368 -1.433 0.053 1.156
O1 C1 #1 H1 6 1 5 0 108.424 108.577 -0.153 0.000 0.781
O5 C1 #1 H1 6 1 5 0 110.218 108.577 1.641 0.046 0.781
C1 C2 #2 C3 1 1 1 0 109.253 109.608 -0.355 0.002 0.851
C1 C2 #2 O2 1 1 6 0 108.597 108.133 0.464 0.005 0.992
C1 C2 #2 H2 1 1 5 0 110.457 110.549 -0.092 0.000 0.636
C3 C2 #2 O2 1 1 6 0 108.248 108.133 0.115 0.000 0.992
C3 C2 #2 H2 1 1 5 0 107.077 110.549 -3.472 0.172 0.636
O2 C2 #2 H2 6 1 5 0 113.124 108.577 4.547 0.343 0.781
C2 C3 #3 C4 1 1 1 0 111.044 109.608 1.436 0.038 0.851
C2 C3 #3 O3 1 1 6 0 109.163 108.133 1.030 0.023 0.992
C2 C3 #3 H3 1 1 5 0 110.713 110.549 0.164 0.000 0.636
C4 C3 #3 O3 1 1 6 0 106.341 108.133 -1.792 0.071 0.992
C4 C3 #3 H3 1 1 5 0 107.434 110.549 -3.115 0.138 0.636
O3 C3 #3 H3 6 1 5 0 112.065 108.577 3.488 0.203 0.781
C3 C4 #4 C5 1 1 1 0 109.016 109.608 -0.592 0.007 0.851
C3 C4 #4 O4 1 1 6 0 106.370 108.133 -1.763 0.068 0.992
C3 C4 #4 H4 1 1 5 0 106.567 110.549 -3.982 0.227 0.636
C5 C4 #4 O4 1 1 6 0 110.208 108.133 2.075 0.092 0.992
C5 C4 #4 H4 1 1 5 0 110.442 110.549 -0.107 0.000 0.636
O4 C4 #4 H4 6 1 5 0 113.993 108.577 5.416 0.483 0.781
C4 C5 #5 C6 1 1 1 0 112.995 109.608 3.387 0.209 0.851
C4 C5 #5 O5 1 1 6 0 109.310 108.133 1.177 0.030 0.992
C4 C5 #5 H5 1 1 5 0 110.648 110.549 0.099 0.000 0.636
C6 C5 #5 O5 1 1 6 0 107.355 108.133 -0.778 0.013 0.992
C6 C5 #5 H5 1 1 5 0 107.836 110.549 -2.713 0.105 0.636
O5 C5 #5 H5 6 1 5 0 108.553 108.577 -0.024 0.000 0.781
C5 C6 #6 O6 1 1 6 0 107.550 108.133 -0.583 0.007 0.992
C5 C6 #6 H61 1 1 5 0 110.126 110.549 -0.423 0.003 0.636
C5 C6 #6 H62 1 1 5 0 109.402 110.549 -1.147 0.018 0.636
O6 C6 #6 H61 6 1 5 0 109.074 108.577 0.497 0.004 0.781
O6 C6 #6 H62 6 1 5 0 109.782 108.577 1.205 0.025 0.781
H61 C6 #6 H62 5 1 5 0 110.844 108.836 2.008 0.045 0.516
O1 C7 #7 H71 6 1 5 0 108.197 108.577 -0.380 0.002 0.781
O1 C7 #7 H72 6 1 5 0 110.577 108.577 2.000 0.068 0.781
O1 C7 #7 H73 6 1 5 0 110.851 108.577 2.274 0.087 0.781
H71 C7 #7 H72 5 1 5 0 108.519 108.836 -0.317 0.001 0.516
H71 C7 #7 H73 5 1 5 0 108.401 108.836 -0.435 0.002 0.516
H72 C7 #7 H73 5 1 5 0 110.214 108.836 1.378 0.021 0.516
C1 O1 #8 C7 1 6 1 0 112.638 106.926 5.712 0.822 1.197
C2 O2 #9 N2 1 6 45 0 114.293 105.875 8.418 2.401 1.642
C3 O3 #12 N3 1 6 45 0 114.819 105.875 8.944 2.700 1.642
C4 O4 #15 N4 1 6 45 0 114.690 105.875 8.815 2.625 1.642
C1 O5 #18 C5 1 6 1 0 113.337 106.926 6.411 1.030 1.197
C6 O6 #19 N6 1 6 45 0 112.596 105.875 6.721 1.550 1.642
O2 N2 #22 O21 6 45 32 0 112.404 111.682 0.722 0.020 1.787
O2 N2 #22 O22 6 45 32 0 117.411 111.682 5.729 1.234 1.787
O21 N2 #22 O22 32 45 32 0 130.075 128.036 2.039 0.132 1.467
O3 N3 #23 O31 6 45 32 0 117.207 111.682 5.525 1.150 1.787
O3 N3 #23 O32 6 45 32 0 112.520 111.682 0.838 0.027 1.787
O31 N3 #23 O32 32 45 32 0 130.272 128.036 2.236 0.158 1.467
O4 N4 #24 O41 6 45 32 0 116.936 111.682 5.254 1.042 1.787
O4 N4 #24 O42 6 45 32 0 112.536 111.682 0.854 0.028 1.787
O41 N4 #24 O42 32 45 32 0 130.465 128.036 2.429 0.186 1.467
O6 N6 #25 O61 6 45 32 0 112.713 111.682 1.031 0.041 1.787
O6 N6 #25 O62 6 45 32 0 117.103 111.682 5.421 1.108 1.787
O61 N6 #25 O62 32 45 32 0 130.174 128.036 2.138 0.145 1.467
TOTAL ANGLE STRAIN ENERGY = 19.0895
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 1 6 0 107.990 -0.143 0.032 -0.002 0.173
O1 C1 #1 C2 6 1 1 0 107.990 -0.143 0.006 -0.001 0.417
C2 C1 #1 O5 1 1 6 0 110.002 1.869 0.032 0.026 0.173
O5 C1 #1 C2 6 1 1 0 110.002 1.869 0.007 0.013 0.417
C2 C1 #1 H1 1 1 5 0 110.227 -0.322 0.032 -0.006 0.227
H1 C1 #1 C2 5 1 1 0 110.227 -0.322 0.006 0.000 0.070
O1 C1 #1 O5 6 1 6 0 109.935 -1.433 0.006 -0.007 0.320
O5 C1 #1 O1 6 1 6 0 109.935 -1.433 0.007 -0.008 0.320
O1 C1 #1 H1 6 1 5 0 108.424 -0.153 0.006 -0.001 0.436
H1 C1 #1 O1 5 1 6 0 108.424 -0.153 0.006 0.000 0.013
O5 C1 #1 H1 6 1 5 0 110.218 1.641 0.007 0.012 0.436
H1 C1 #1 O5 5 1 6 0 110.218 1.641 0.006 0.000 0.013
C1 C2 #2 C3 1 1 1 0 109.253 -0.355 0.032 -0.006 0.206
C3 C2 #2 C1 1 1 1 0 109.253 -0.355 0.031 -0.006 0.206
C1 C2 #2 O2 1 1 6 0 108.597 0.464 0.032 0.006 0.173
O2 C2 #2 C1 6 1 1 0 108.597 0.464 0.013 0.006 0.417
C1 C2 #2 H2 1 1 5 0 110.457 -0.092 0.032 -0.002 0.227
H2 C2 #2 C1 5 1 1 0 110.457 -0.092 0.004 0.000 0.070
C3 C2 #2 O2 1 1 6 0 108.248 0.115 0.031 0.002 0.173
O2 C2 #2 C3 6 1 1 0 108.248 0.115 0.013 0.002 0.417
C3 C2 #2 H2 1 1 5 0 107.077 -3.472 0.031 -0.061 0.227
H2 C2 #2 C3 5 1 1 0 107.077 -3.472 0.004 -0.003 0.070
O2 C2 #2 H2 6 1 5 0 113.124 4.547 0.013 0.066 0.436
H2 C2 #2 O2 5 1 6 0 113.124 4.547 0.004 0.001 0.013
C2 C3 #3 C4 1 1 1 0 111.044 1.436 0.031 0.023 0.206
C4 C3 #3 C2 1 1 1 0 111.044 1.436 0.038 0.028 0.206
C2 C3 #3 O3 1 1 6 0 109.163 1.030 0.031 0.014 0.173
O3 C3 #3 C2 6 1 1 0 109.163 1.030 0.020 0.022 0.417
C2 C3 #3 H3 1 1 5 0 110.713 0.164 0.031 0.003 0.227
H3 C3 #3 C2 5 1 1 0 110.713 0.164 0.005 0.000 0.070
C4 C3 #3 O3 1 1 6 0 106.341 -1.792 0.038 -0.030 0.173
O3 C3 #3 C4 6 1 1 0 106.341 -1.792 0.020 -0.038 0.417
C4 C3 #3 H3 1 1 5 0 107.434 -3.115 0.038 -0.068 0.227
H3 C3 #3 C4 5 1 1 0 107.434 -3.115 0.005 -0.003 0.070
O3 C3 #3 H3 6 1 5 0 112.065 3.488 0.020 0.077 0.436
H3 C3 #3 O3 5 1 6 0 112.065 3.488 0.005 0.001 0.013
C3 C4 #4 C5 1 1 1 0 109.016 -0.592 0.038 -0.012 0.206
C5 C4 #4 C3 1 1 1 0 109.016 -0.592 0.029 -0.009 0.206
C3 C4 #4 O4 1 1 6 0 106.370 -1.763 0.038 -0.029 0.173
O4 C4 #4 C3 6 1 1 0 106.370 -1.763 0.014 -0.026 0.417
C3 C4 #4 H4 1 1 5 0 106.567 -3.982 0.038 -0.086 0.227
H4 C4 #4 C3 5 1 1 0 106.567 -3.982 0.005 -0.003 0.070
C5 C4 #4 O4 1 1 6 0 110.208 2.075 0.029 0.026 0.173
O4 C4 #4 C5 6 1 1 0 110.208 2.075 0.014 0.030 0.417
C5 C4 #4 H4 1 1 5 0 110.442 -0.107 0.029 -0.002 0.227
H4 C4 #4 C5 5 1 1 0 110.442 -0.107 0.005 0.000 0.070
O4 C4 #4 H4 6 1 5 0 113.993 5.416 0.014 0.083 0.436
H4 C4 #4 O4 5 1 6 0 113.993 5.416 0.005 0.001 0.013
C4 C5 #5 C6 1 1 1 0 112.995 3.387 0.029 0.051 0.206
C6 C5 #5 C4 1 1 1 0 112.995 3.387 0.029 0.051 0.206
C4 C5 #5 O5 1 1 6 0 109.310 1.177 0.029 0.015 0.173
O5 C5 #5 C4 6 1 1 0 109.310 1.177 0.015 0.018 0.417
C4 C5 #5 H5 1 1 5 0 110.648 0.099 0.029 0.002 0.227
H5 C5 #5 C4 5 1 1 0 110.648 0.099 0.006 0.000 0.070
C6 C5 #5 O5 1 1 6 0 107.355 -0.778 0.029 -0.010 0.173
O5 C5 #5 C6 6 1 1 0 107.355 -0.778 0.015 -0.012 0.417
C6 C5 #5 H5 1 1 5 0 107.836 -2.713 0.029 -0.045 0.227
H5 C5 #5 C6 5 1 1 0 107.836 -2.713 0.006 -0.003 0.070
O5 C5 #5 H5 6 1 5 0 108.553 -0.024 0.015 0.000 0.436
H5 C5 #5 O5 5 1 6 0 108.553 -0.024 0.006 0.000 0.013
C5 C6 #6 O6 1 1 6 0 107.550 -0.583 0.029 -0.007 0.173
O6 C6 #6 C5 6 1 1 0 107.550 -0.583 0.012 -0.007 0.417
C5 C6 #6 H61 1 1 5 0 110.126 -0.423 0.029 -0.007 0.227
H61 C6 #6 C5 5 1 1 0 110.126 -0.423 0.002 0.000 0.070
C5 C6 #6 H62 1 1 5 0 109.402 -1.147 0.029 -0.019 0.227
H62 C6 #6 C5 5 1 1 0 109.402 -1.147 0.004 -0.001 0.070
O6 C6 #6 H61 6 1 5 0 109.074 0.497 0.012 0.007 0.436
H61 C6 #6 O6 5 1 6 0 109.074 0.497 0.002 0.000 0.013
O6 C6 #6 H62 6 1 5 0 109.782 1.205 0.012 0.016 0.436
H62 C6 #6 O6 5 1 6 0 109.782 1.205 0.004 0.000 0.013
H61 C6 #6 H62 5 1 5 0 110.844 2.008 0.002 0.001 0.115
H62 C6 #6 H61 5 1 5 0 110.844 2.008 0.004 0.002 0.115
O1 C7 #7 H71 6 1 5 0 108.197 -0.380 0.004 -0.002 0.436
H71 C7 #7 O1 5 1 6 0 108.197 -0.380 0.000 0.000 0.013
O1 C7 #7 H72 6 1 5 0 110.577 2.000 0.004 0.009 0.436
H72 C7 #7 O1 5 1 6 0 110.577 2.000 0.001 0.000 0.013
O1 C7 #7 H73 6 1 5 0 110.851 2.274 0.004 0.010 0.436
H73 C7 #7 O1 5 1 6 0 110.851 2.274 0.001 0.000 0.013
H71 C7 #7 H72 5 1 5 0 108.519 -0.317 0.000 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.519 -0.317 0.001 0.000 0.115
H71 C7 #7 H73 5 1 5 0 108.401 -0.435 0.000 0.000 0.115
H73 C7 #7 H71 5 1 5 0 108.401 -0.435 0.001 0.000 0.115
H72 C7 #7 H73 5 1 5 0 110.214 1.378 0.001 0.000 0.115
H73 C7 #7 H72 5 1 5 0 110.214 1.378 0.001 0.000 0.115
C1 O1 #8 C7 1 6 1 0 112.638 5.712 0.006 0.028 0.309
C7 O1 #8 C1 1 6 1 0 112.638 5.712 0.004 0.018 0.309
C2 O2 #9 N2 1 6 45 0 114.293 8.418 0.013 0.084 0.300
N2 O2 #9 C2 45 6 1 0 114.293 8.418 0.013 0.085 0.300
C3 O3 #12 N3 1 6 45 0 114.819 8.944 0.020 0.136 0.300
N3 O3 #12 C3 45 6 1 0 114.819 8.944 0.014 0.093 0.300
C4 O4 #15 N4 1 6 45 0 114.690 8.815 0.014 0.093 0.300
N4 O4 #15 C4 45 6 1 0 114.690 8.815 0.013 0.088 0.300
C1 O5 #18 C5 1 6 1 0 113.337 6.411 0.007 0.032 0.309
C5 O5 #18 C1 1 6 1 0 113.337 6.411 0.015 0.073 0.309
C6 O6 #19 N6 1 6 45 0 112.596 6.721 0.012 0.062 0.300
N6 O6 #19 C6 45 6 1 0 112.596 6.721 0.011 0.054 0.300
O2 N2 #22 O21 6 45 32 0 112.404 0.722 0.013 0.007 0.300
O21 N2 #22 O2 32 45 6 0 112.404 0.722 -0.005 -0.003 0.300
O2 N2 #22 O22 6 45 32 0 117.411 5.729 0.013 0.058 0.300
O22 N2 #22 O2 32 45 6 0 117.411 5.729 -0.003 -0.015 0.300
O21 N2 #22 O22 32 45 32 0 130.075 2.039 -0.005 -0.007 0.300
O22 N2 #22 O21 32 45 32 0 130.075 2.039 -0.003 -0.005 0.300
O3 N3 #23 O31 6 45 32 0 117.207 5.525 0.014 0.058 0.300
O31 N3 #23 O3 32 45 6 0 117.207 5.525 -0.004 -0.015 0.300
O3 N3 #23 O32 6 45 32 0 112.520 0.838 0.014 0.009 0.300
O32 N3 #23 O3 32 45 6 0 112.520 0.838 -0.006 -0.004 0.300
O31 N3 #23 O32 32 45 32 0 130.272 2.236 -0.004 -0.006 0.300
O32 N3 #23 O31 32 45 32 0 130.272 2.236 -0.006 -0.010 0.300
O4 N4 #24 O41 6 45 32 0 116.936 5.254 0.013 0.053 0.300
O41 N4 #24 O4 32 45 6 0 116.936 5.254 -0.004 -0.016 0.300
O4 N4 #24 O42 6 45 32 0 112.536 0.854 0.013 0.009 0.300
O42 N4 #24 O4 32 45 6 0 112.536 0.854 -0.006 -0.004 0.300
O41 N4 #24 O42 32 45 32 0 130.465 2.429 -0.004 -0.007 0.300
O42 N4 #24 O41 32 45 32 0 130.465 2.429 -0.006 -0.012 0.300
O6 N6 #25 O61 6 45 32 0 112.713 1.031 0.011 0.008 0.300
O61 N6 #25 O6 32 45 6 0 112.713 1.031 -0.004 -0.003 0.300
O6 N6 #25 O62 6 45 32 0 117.103 5.421 0.011 0.044 0.300
O62 N6 #25 O6 32 45 6 0 117.103 5.421 -0.002 -0.007 0.300
O61 N6 #25 O62 32 45 32 0 130.174 2.138 -0.004 -0.007 0.300
O62 N6 #25 O61 32 45 32 0 130.174 2.138 -0.002 -0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0732
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 N2 O21 O22 #11 6 45 32 32 3.045 0.030 0.150
O2 N2 O22 O21 #10 6 45 32 32 -3.171 0.033 0.150
O21 N2 O22 O2 #9 32 45 32 6 3.679 0.045 0.150
O3 N3 O31 O32 #14 6 45 32 32 0.000 0.000 0.150
O3 N3 O32 O31 #13 6 45 32 32 0.000 0.000 0.150
O31 N3 O32 O3 #12 32 45 32 6 0.000 0.000 0.150
O4 N4 O41 O42 #17 6 45 32 32 -2.388 0.019 0.150
O4 N4 O42 O41 #16 6 45 32 32 2.305 0.017 0.150
O41 N4 O42 O4 #15 32 45 32 6 -2.799 0.026 0.150
O6 N6 O61 O62 #21 6 45 32 32 -0.941 0.003 0.150
O6 N6 O62 O61 #20 6 45 32 32 0.975 0.003 0.150
O61 N6 O62 O6 #19 32 45 32 6 -1.136 0.004 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1803
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.698 0.526 0.103 0.681 0.332
C1 C2 #2 C3 #3 O3 1 1 1 6 0 -169.625 0.086 -0.688 1.757 0.477
C1 C2 #2 C3 #3 H3 1 1 1 5 0 66.556 -0.076 0.639 -0.630 0.264
C1 C2 #2 O2 #9 N2 1 1 6 45 0 95.031 0.126 0.000 0.000 0.200
C1 O1 #8 C7 #7 H71 1 6 1 5 0 -177.759 0.003 0.571 0.319 0.570
C1 O1 #8 C7 #7 H72 1 6 1 5 0 -59.038 0.667 0.571 0.319 0.570
C1 O1 #8 C7 #7 H73 1 6 1 5 0 63.505 0.673 0.571 0.319 0.570
C1 O5 #18 C5 #5 C4 1 6 1 1 0 63.881 0.126 -0.681 0.755 0.755
C1 O5 #18 C5 #5 C6 1 6 1 1 0 -173.219 0.032 -0.681 0.755 0.755
C1 O5 #18 C5 #5 H5 1 6 1 5 0 -56.899 0.669 0.571 0.319 0.570
C2 C1 #1 O1 #8 C7 1 1 6 1 0 173.899 0.026 -0.681 0.755 0.755
C2 C1 #1 O5 #18 C5 1 1 6 1 0 -63.237 0.113 -0.681 0.755 0.755
C2 C3 #3 C4 #4 C5 1 1 1 1 0 53.558 0.532 0.103 0.681 0.332
C2 C3 #3 C4 #4 O4 1 1 1 6 0 172.377 0.047 -0.688 1.757 0.477
C2 C3 #3 C4 #4 H4 1 1 1 5 0 -65.648 -0.066 0.639 -0.630 0.264
C2 C3 #3 O3 #12 N3 1 1 6 45 0 -98.404 0.143 0.000 0.000 0.200
C2 O2 #9 N2 #22 O21 1 6 45 32 0 -166.967 0.316 0.000 6.208 0.000
C2 O2 #9 N2 #22 O22 1 6 45 32 0 16.463 0.499 0.000 6.208 0.000
C3 C2 #2 C1 #1 O1 1 1 1 6 0 175.838 0.014 -0.688 1.757 0.477
C3 C2 #2 C1 #1 O5 1 1 1 6 0 55.858 0.672 -0.688 1.757 0.477
C3 C2 #2 C1 #1 H1 1 1 1 5 0 -65.883 -0.069 0.639 -0.630 0.264
C3 C2 #2 O2 #9 N2 1 1 6 45 0 -146.461 0.118 0.000 0.000 0.200
C3 C4 #4 C5 #5 C6 1 1 1 1 0 -176.572 0.005 0.103 0.681 0.332
C3 C4 #4 C5 #5 O5 1 1 1 6 0 -57.096 0.710 -0.688 1.757 0.477
C3 C4 #4 C5 #5 H5 1 1 1 5 0 62.398 -0.026 0.639 -0.630 0.264
C3 C4 #4 O4 #15 N4 1 1 6 45 0 133.514 0.176 0.000 0.000 0.200
C3 O3 #12 N3 #23 O31 1 6 45 32 0 1.103 0.002 0.000 6.208 0.000
C3 O3 #12 N3 #23 O32 1 6 45 32 0 -178.927 0.002 0.000 6.208 0.000
C4 C3 #3 C2 #2 O2 1 1 1 6 0 -170.789 0.068 -0.688 1.757 0.477
C4 C3 #3 C2 #2 H2 1 1 1 5 0 66.944 -0.080 0.639 -0.630 0.264
C4 C3 #3 O3 #12 N3 1 1 6 45 0 141.726 0.142 0.000 0.000 0.200
C4 C5 #5 C6 #6 O6 1 1 1 6 0 -174.629 0.023 -0.688 1.757 0.477
C4 C5 #5 C6 #6 H61 1 1 1 5 0 -55.883 0.070 0.639 -0.630 0.264
C4 C5 #5 C6 #6 H62 1 1 1 5 0 66.180 -0.072 0.639 -0.630 0.264
C4 O4 #15 N4 #24 O41 1 6 45 32 0 10.236 0.196 0.000 6.208 0.000
C4 O4 #15 N4 #24 O42 1 6 45 32 0 -172.350 0.110 0.000 6.208 0.000
C5 C4 #4 C3 #3 O3 1 1 1 6 0 172.199 0.049 -0.688 1.757 0.477
C5 C4 #4 C3 #3 H3 1 1 1 5 0 -67.643 -0.087 0.639 -0.630 0.264
C5 C4 #4 O4 #15 N4 1 1 6 45 0 -108.452 0.182 0.000 0.000 0.200
C5 C6 #6 O6 #19 N6 1 1 6 45 0 -177.120 0.001 0.000 0.000 0.200
C5 O5 #18 C1 #1 O1 1 6 1 6 0 177.970 0.001 0.229 -0.710 0.722
C5 O5 #18 C1 #1 H1 1 6 1 5 0 58.509 0.667 0.571 0.319 0.570
C6 C5 #5 C4 #4 O4 1 1 1 6 0 67.035 1.027 -0.688 1.757 0.477
C6 C5 #5 C4 #4 H4 1 1 1 5 0 -59.807 0.010 0.639 -0.630 0.264
C6 O6 #19 N6 #25 O61 1 6 45 32 0 178.497 0.004 0.000 6.208 0.000
C6 O6 #19 N6 #25 O62 1 6 45 32 0 -2.560 0.012 0.000 6.208 0.000
C7 O1 #8 C1 #1 O5 1 6 1 6 0 -66.079 -0.414 0.229 -0.710 0.722
C7 O1 #8 C1 #1 H1 1 6 1 5 0 54.472 0.675 0.571 0.319 0.570
O1 C1 #1 C2 #2 O2 6 1 1 6 0 -66.291 1.483 0.408 1.397 0.961
O1 C1 #1 C2 #2 H2 6 1 1 5 0 58.303 0.278 -0.654 1.072 0.279
O2 C2 #2 C1 #1 O5 6 1 1 6 0 173.729 0.044 0.408 1.397 0.961
O2 C2 #2 C1 #1 H1 6 1 1 5 0 51.988 0.149 -0.654 1.072 0.279
O2 C2 #2 C3 #3 O3 6 1 1 6 0 72.285 1.630 0.408 1.397 0.961
O2 C2 #2 C3 #3 H3 6 1 1 5 0 -51.534 0.140 -0.654 1.072 0.279
O3 C3 #3 C2 #2 H2 6 1 1 5 0 -49.982 0.110 -0.654 1.072 0.279
O3 C3 #3 C4 #4 O4 6 1 1 6 0 -68.982 1.547 0.408 1.397 0.961
O3 C3 #3 C4 #4 H4 6 1 1 5 0 52.993 0.169 -0.654 1.072 0.279
O4 C4 #4 C3 #3 H3 6 1 1 5 0 51.177 0.133 -0.654 1.072 0.279
O4 C4 #4 C5 #5 O5 6 1 1 6 0 -173.489 0.047 0.408 1.397 0.961
O4 C4 #4 C5 #5 H5 6 1 1 5 0 -53.995 0.189 -0.654 1.072 0.279
O5 C1 #1 C2 #2 H2 6 1 1 5 0 -61.677 0.349 -0.654 1.072 0.279
O5 C5 #5 C4 #4 H4 6 1 1 5 0 59.668 0.306 -0.654 1.072 0.279
O5 C5 #5 C6 #6 O6 6 1 1 6 0 64.775 1.449 0.408 1.397 0.961
O5 C5 #5 C6 #6 H61 6 1 1 5 0 -176.479 0.006 -0.654 1.072 0.279
O5 C5 #5 C6 #6 H62 6 1 1 5 0 -54.416 0.198 -0.654 1.072 0.279
O6 C6 #6 C5 #5 H5 6 1 1 5 0 -52.016 0.150 -0.654 1.072 0.279
N2 O2 #9 C2 #2 H2 45 6 1 5 0 -27.970 -0.096 0.000 0.000 -0.174
N3 O3 #12 C3 #3 H3 45 6 1 5 0 24.613 -0.111 0.000 0.000 -0.174
N4 O4 #15 C4 #4 H4 45 6 1 5 0 16.382 -0.144 0.000 0.000 -0.174
N6 O6 #19 C6 #6 H61 45 6 1 5 0 63.461 -0.001 0.000 0.000 -0.174
N6 O6 #19 C6 #6 H62 45 6 1 5 0 -58.172 0.000 0.000 0.000 -0.174
H1 C1 #1 C2 #2 H2 5 1 1 5 0 176.583 -0.002 0.284 -1.386 0.314
H2 C2 #2 C3 #3 H3 5 1 1 5 0 -173.802 -0.007 0.284 -1.386 0.314
H3 C3 #3 C4 #4 H4 5 1 1 5 0 173.152 -0.009 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H5 5 1 1 5 0 179.162 0.000 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H61 5 1 1 5 0 66.730 -0.962 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H62 5 1 1 5 0 -171.208 -0.014 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 15.6596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-80.994 39.196 86.845 -47.649 -124.344 4.153
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.902 1.322 2.299 -0.977 13.229 3.938 0.068
C5 #5 C2 #2 2.907 1.291 2.257 -0.966 6.602 3.938 0.068
C6 #6 C1 #1 3.702 -0.055 0.148 -0.203 10.409 3.938 0.068
C6 #6 C2 #2 4.325 -0.053 0.020 -0.073 5.950 3.938 0.068
C6 #6 C3 #3 3.905 -0.068 0.076 -0.143 4.938 3.938 0.068
C7 #7 C2 #2 3.698 -0.055 0.150 -0.204 5.209 3.938 0.068
C7 #7 C5 #5 4.151 -0.062 0.034 -0.096 6.197 3.938 0.068
O1 #8 C3 #3 3.749 -0.068 0.073 -0.141 -10.279 3.771 0.068
O1 #8 C4 #4 4.193 -0.051 0.017 -0.068 -12.272 3.771 0.068
O1 #8 C5 #5 3.631 -0.064 0.110 -0.174 -10.610 3.771 0.068
O2 #9 C4 #4 3.777 -0.068 0.067 -0.134 -4.938 3.771 0.068
O2 #9 C5 #5 4.155 -0.053 0.019 -0.072 -5.992 3.771 0.068
O2 #9 C7 #7 4.107 -0.055 0.022 -0.078 -6.061 3.771 0.068
O2 #9 O1 #8 2.852 0.440 1.081 -0.642 13.026 3.558 0.076
O21 #10 C1 #1 4.136 -0.056 0.023 -0.078 -23.100 3.795 0.069
O21 #10 C2 #2 3.464 -0.034 0.216 -0.250 -10.319 3.795 0.069
O21 #10 O1 #8 3.837 -0.066 0.032 -0.098 24.876 3.590 0.076
O22 #11 C1 #1 3.448 -0.029 0.228 -0.258 -27.641 3.795 0.069
O22 #11 C2 #2 2.604 3.018 4.587 -1.569 -13.665 3.795 0.069
O22 #11 C3 #3 3.918 -0.066 0.046 -0.112 -12.186 3.795 0.069
O22 #11 C7 #7 4.390 -0.043 0.010 -0.053 -10.890 3.795 0.069
O22 #11 O1 #8 3.071 0.096 0.516 -0.420 30.979 3.590 0.076
O3 #12 C1 #1 3.766 -0.068 0.069 -0.137 -9.904 3.771 0.068
O3 #12 C5 #5 3.742 -0.068 0.075 -0.143 -4.984 3.771 0.068
O3 #12 O2 #9 2.935 0.252 0.785 -0.532 6.127 3.558 0.076
O3 #12 O22 #11 4.041 -0.054 0.016 -0.070 11.440 3.590 0.076
O31 #13 C2 #2 3.358 0.008 0.315 -0.306 -14.187 3.795 0.069
O31 #13 C3 #3 2.592 3.155 4.767 -1.613 -13.723 3.795 0.069
O31 #13 C4 #4 3.939 -0.065 0.043 -0.108 -12.121 3.795 0.069
O31 #13 O2 #9 2.939 0.294 0.852 -0.558 15.653 3.590 0.076
O32 #14 C2 #2 4.290 -0.048 0.014 -0.062 -11.141 3.795 0.069
O32 #14 C3 #3 3.486 -0.040 0.200 -0.240 -10.254 3.795 0.069
O32 #14 O2 #9 4.160 -0.047 0.011 -0.058 11.116 3.590 0.076
O4 #15 C1 #1 4.158 -0.052 0.019 -0.071 -11.975 3.771 0.068
O4 #15 C2 #2 3.758 -0.068 0.071 -0.139 -4.963 3.771 0.068
O4 #15 C6 #6 3.042 0.348 0.896 -0.548 -6.112 3.771 0.068
O4 #15 O3 #12 2.824 0.519 1.202 -0.683 6.364 3.558 0.076
O4 #15 O31 #13 4.029 -0.054 0.017 -0.071 11.473 3.590 0.076
O41 #16 C3 #3 3.900 -0.067 0.049 -0.115 -12.241 3.795 0.069
O41 #16 C4 #4 2.589 3.196 4.822 -1.626 -13.740 3.795 0.069
O41 #16 C5 #5 3.455 -0.031 0.223 -0.254 -13.793 3.795 0.069
O41 #16 C6 #6 3.231 0.102 0.495 -0.393 -14.735 3.795 0.069
O41 #16 O3 #12 3.942 -0.060 0.023 -0.082 11.722 3.590 0.076
O42 #17 C4 #4 3.475 -0.037 0.208 -0.245 -10.287 3.795 0.069
O5 #18 C3 #3 2.853 0.939 1.766 -0.827 -13.450 3.771 0.068
O5 #18 C7 #7 2.851 0.949 1.780 -0.831 -13.460 3.771 0.068
O5 #18 O2 #9 3.662 -0.074 0.053 -0.126 10.183 3.558 0.076
O5 #18 O3 #12 4.106 -0.048 0.012 -0.060 12.126 3.558 0.076
O5 #18 O4 #15 3.677 -0.073 0.050 -0.123 10.140 3.558 0.076
O6 #19 C1 #1 4.063 -0.057 0.026 -0.083 -12.251 3.771 0.068
O6 #19 C4 #4 3.782 -0.068 0.065 -0.133 -4.932 3.771 0.068
O6 #19 O5 #18 2.807 0.572 1.282 -0.710 13.229 3.558 0.076
O61 #20 C6 #6 3.459 -0.033 0.220 -0.252 -10.333 3.795 0.069
O62 #21 C5 #5 4.057 -0.060 0.029 -0.089 -11.771 3.795 0.069
O62 #21 C6 #6 2.536 3.934 5.789 -1.856 -14.024 3.795 0.069
N2 #22 C1 #1 3.226 0.335 0.885 -0.550 43.896 3.984 0.070
N2 #22 C3 #3 3.631 -0.033 0.223 -0.256 19.532 3.984 0.070
N2 #22 C7 #7 4.297 -0.059 0.026 -0.085 22.051 3.984 0.070
N2 #22 O1 #8 3.036 0.472 1.090 -0.618 -62.132 3.827 0.069
N2 #22 O3 #12 3.888 -0.068 0.056 -0.124 -23.561 3.827 0.069
N2 #22 O31 #13 4.018 -0.065 0.040 -0.106 -43.766 3.850 0.070
N3 #23 C2 #2 3.280 0.241 0.735 -0.494 21.590 3.984 0.070
N3 #23 C4 #4 3.598 -0.022 0.249 -0.271 19.707 3.984 0.070
N3 #23 O2 #9 3.180 0.195 0.653 -0.458 -28.728 3.827 0.069
N3 #23 O4 #15 3.715 -0.067 0.100 -0.167 -24.641 3.827 0.069
N3 #23 N2 #22 4.098 -0.071 0.058 -0.129 85.106 4.028 0.072
N4 #24 C3 #3 3.541 0.001 0.302 -0.301 20.021 3.984 0.070
N4 #24 C5 #5 3.383 0.113 0.517 -0.405 20.944 3.984 0.070
N4 #24 C6 #6 3.439 0.063 0.427 -0.364 27.476 3.984 0.070
N4 #24 O3 #12 3.596 -0.055 0.151 -0.207 -25.451 3.827 0.069
N4 #24 N3 #23 4.535 -0.051 0.015 -0.066 76.989 4.028 0.072
N6 #25 C5 #5 3.690 -0.047 0.183 -0.230 19.223 3.984 0.070
N6 #25 O5 #18 4.081 -0.060 0.030 -0.090 -46.407 3.827 0.069
H1 #26 C3 #3 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H1 #26 C4 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028
H1 #26 C5 #5 2.646 0.563 0.974 -0.411 0.000 3.599 0.028
H1 #26 C7 #7 2.568 0.801 1.298 -0.497 0.000 3.599 0.028
H1 #26 O2 #9 2.612 0.282 0.619 -0.337 0.000 3.325 0.035
H1 #26 N2 #22 3.614 -0.028 0.033 -0.061 0.000 3.667 0.028
H2 #27 C4 #4 2.799 0.263 0.549 -0.286 0.000 3.599 0.028
H2 #27 C5 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H2 #27 O1 #8 2.648 0.226 0.535 -0.309 0.000 3.325 0.035
H2 #27 O22 #11 2.194 2.497 3.584 -1.087 0.000 3.368 0.034
H2 #27 O3 #12 2.561 0.382 0.765 -0.384 0.000 3.325 0.035
H2 #27 O5 #18 2.712 0.147 0.413 -0.265 0.000 3.325 0.035
H2 #27 N2 #22 2.523 1.179 1.799 -0.620 0.000 3.667 0.028
H2 #27 N3 #23 3.611 -0.028 0.034 -0.061 0.000 3.667 0.028
H2 #27 H1 #26 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H3 #28 C1 #1 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H3 #28 C5 #5 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H3 #28 O2 #9 2.609 0.288 0.628 -0.340 0.000 3.325 0.035
H3 #28 O31 #13 2.196 2.475 3.556 -1.081 0.000 3.368 0.034
H3 #28 O4 #15 2.524 0.466 0.887 -0.420 0.000 3.325 0.035
H3 #28 O5 #18 3.291 -0.035 0.040 -0.075 0.000 3.325 0.035
H3 #28 N3 #23 2.508 1.250 1.892 -0.642 0.000 3.667 0.028
H3 #28 N4 #24 3.873 -0.025 0.014 -0.039 0.000 3.667 0.028
H3 #28 H1 #26 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
H3 #28 H2 #27 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H4 #29 C1 #1 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H4 #29 C2 #2 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H4 #29 C6 #6 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H4 #29 O3 #12 2.528 0.458 0.875 -0.417 0.000 3.325 0.035
H4 #29 O41 #16 2.200 2.436 3.505 -1.069 0.000 3.368 0.034
H4 #29 O42 #17 3.700 -0.027 0.010 -0.037 0.000 3.368 0.034
H4 #29 O5 #18 2.686 0.176 0.458 -0.282 0.000 3.325 0.035
H4 #29 N3 #23 3.913 -0.024 0.012 -0.036 0.000 3.667 0.028
H4 #29 N4 #24 2.508 1.254 1.897 -0.643 0.000 3.667 0.028
H4 #29 H2 #27 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H4 #29 H3 #28 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022
H5 #30 C1 #1 2.610 0.664 1.112 -0.448 0.000 3.599 0.028
H5 #30 C2 #2 3.272 -0.012 0.092 -0.104 0.000 3.599 0.028
H5 #30 C3 #3 2.775 0.299 0.602 -0.303 0.000 3.599 0.028
H5 #30 O4 #15 2.663 0.205 0.504 -0.298 0.000 3.325 0.035
H5 #30 O6 #19 2.552 0.402 0.794 -0.393 0.000 3.325 0.035
H5 #30 N4 #24 3.819 -0.026 0.016 -0.042 0.000 3.667 0.028
H5 #30 N6 #25 3.910 -0.024 0.012 -0.036 0.000 3.667 0.028
H5 #30 H1 #26 2.388 0.117 0.295 -0.178 0.000 2.970 0.022
H5 #30 H3 #28 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H5 #30 H4 #29 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H61 #31 C4 #4 2.784 0.285 0.581 -0.297 0.000 3.599 0.028
H61 #31 O4 #15 2.710 0.149 0.415 -0.266 0.000 3.325 0.035
H61 #31 O41 #16 2.829 0.075 0.289 -0.214 0.000 3.368 0.034
H61 #31 O42 #17 3.636 -0.029 0.013 -0.042 0.000 3.368 0.034
H61 #31 O5 #18 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H61 #31 O62 #21 2.511 0.579 1.040 -0.461 0.000 3.368 0.034
H61 #31 N4 #24 2.856 0.254 0.534 -0.280 0.000 3.667 0.028
H61 #31 N6 #25 2.647 0.694 1.151 -0.456 0.000 3.667 0.028
H61 #31 H4 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H61 #31 H5 #30 2.523 0.034 0.159 -0.125 0.000 2.970 0.022
H62 #32 C4 #4 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H62 #32 O4 #15 3.523 -0.032 0.017 -0.048 0.000 3.325 0.035
H62 #32 O41 #16 3.052 -0.013 0.118 -0.131 0.000 3.368 0.034
H62 #32 O5 #18 2.592 0.319 0.674 -0.355 0.000 3.325 0.035
H62 #32 O62 #21 2.480 0.678 1.177 -0.499 0.000 3.368 0.034
H62 #32 N4 #24 3.638 -0.028 0.031 -0.058 0.000 3.667 0.028
H62 #32 N6 #25 2.617 0.791 1.281 -0.490 0.000 3.667 0.028
H62 #32 H4 #29 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022
H62 #32 H5 #30 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H71 #33 C1 #1 3.299 -0.015 0.084 -0.099 0.000 3.599 0.028
H72 #34 C1 #1 2.634 0.596 1.019 -0.423 0.000 3.599 0.028
H72 #34 O5 #18 3.267 -0.035 0.044 -0.079 0.000 3.325 0.035
H72 #34 H1 #26 2.350 0.154 0.351 -0.197 0.000 2.970 0.022
H73 #35 C1 #1 2.672 0.497 0.883 -0.385 0.000 3.599 0.028
H73 #35 C5 #5 3.836 -0.025 0.012 -0.037 0.000 3.599 0.028
H73 #35 O5 #18 2.565 0.373 0.753 -0.380 0.000 3.325 0.035
H73 #35 H1 #26 2.974 -0.022 0.021 -0.043 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE 981051407
New Structure Name/Conformational Index: CILDOQ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C O1 #2 OC=O O2 #3 O=CO O3 #4 OC=O
O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S
C1 #9 C=SN C2 #10 C=N C3 #11 COO C4 #12 CR
C5 #13 CR C6 #14 COO H1 #15 HNCS H2 #16 HNCS
H3 #17 HNCS H4 #18 HOCO H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 O1 #2 6 O2 #3 7 O3 #4 6
O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10
C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 1
C5 #13 1 C6 #14 3 H1 #15 28 H2 #16 28
H3 #17 28 H4 #18 24 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.650
O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800
C1 #9 0.500 C2 #10 0.389 C3 #11 0.720 C4 #12 0.061
C5 #13 0.061 C6 #14 0.659 H1 #15 0.370 H2 #16 0.370
H3 #17 0.370 H4 #18 0.500 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -33.26986
Bond Stretching 1.30087
Angle Bending 9.58904
Out-of-Plane Bending -0.67982
Stretch-Bend 0.48375
Bond Torsion
Rotatable Bonds 5.87525
Ring Bonds 0.00000
Total Torsion 5.87525
Nonbonded
vdW Repulsion 30.83311
vdW Attraction -18.15439
Net vdW 12.67872
Electrostatic -62.51767
RMS gradient = 4.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #9 16 3 0 1.658 1.665 -0.007 0.019 4.735
O1 #2 C3 #11 6 3 0 1.344 1.355 -0.011 0.055 5.801
O1 #2 H4 #18 6 24 0 0.985 0.981 0.004 0.007 7.403
O2 #3 C3 #11 7 3 0 1.214 1.222 -0.008 0.068 12.950
O3 #4 C6 #14 6 3 0 1.345 1.355 -0.010 0.040 5.801
O3 #4 H9 #23 6 24 0 0.981 0.981 0.000 0.000 7.403
O4 #5 C6 #14 7 3 0 1.219 1.222 -0.003 0.011 12.950
N1 #6 N2 #7 10 9 0 1.365 1.347 0.018 0.104 4.480
N1 #6 C1 #9 10 3 0 1.367 1.369 -0.002 0.002 5.829
N1 #6 H1 #15 10 28 0 1.016 1.015 0.001 0.000 6.663
N2 #7 C2 #10 9 3 0 1.305 1.290 0.015 0.167 10.077
N3 #8 C1 #9 10 3 0 1.354 1.369 -0.015 0.102 5.829
N3 #8 H2 #16 10 28 0 1.010 1.015 -0.005 0.011 6.663
N3 #8 H3 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663
C2 #10 C3 #11 3 3 1 1.532 1.489 0.043 0.534 4.418
C2 #10 C4 #12 3 1 0 1.507 1.492 0.015 0.067 4.190
C4 #12 C5 #13 1 1 0 1.523 1.508 0.015 0.070 4.258
C4 #12 H5 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #12 H6 #20 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #13 C6 #14 1 3 0 1.502 1.492 0.010 0.028 4.190
C5 #13 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.3009
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 O1 #2 H4 3 6 24 0 108.987 111.948 -2.961 0.114 0.583
C6 O3 #4 H9 3 6 24 0 104.688 111.948 -7.260 0.708 0.583
N2 N1 #6 C1 9 10 3 0 121.646 116.443 5.203 0.671 1.174
N2 N1 #6 H1 9 10 28 0 121.941 114.501 7.440 0.864 0.751
C1 N1 #6 H1 3 10 28 0 116.358 120.277 -3.919 0.199 0.575
N1 N2 #7 C2 10 9 3 0 118.397 109.548 8.849 2.199 1.365
C1 N3 #8 H2 3 10 28 0 117.066 120.277 -3.211 0.133 0.575
C1 N3 #8 H3 3 10 28 0 118.762 120.277 -1.515 0.029 0.575
H2 N3 #8 H3 28 10 28 0 118.426 115.630 2.796 0.073 0.435
S1 C1 #9 N1 16 3 10 0 121.883 123.150 -1.267 0.036 1.005
S1 C1 #9 N3 16 3 10 0 121.812 123.150 -1.338 0.040 1.005
N1 C1 #9 N3 10 3 10 0 116.302 114.923 1.379 0.067 1.612
N2 C2 #10 C3 9 3 3 1 115.714 115.704 0.010 0.000 1.050
N2 C2 #10 C4 9 3 1 0 127.937 119.788 8.149 1.343 0.978
C3 C2 #10 C4 3 3 1 1 116.328 114.612 1.716 0.077 1.214
O1 C3 #11 O2 6 3 7 0 126.063 124.425 1.638 0.067 1.155
O1 C3 #11 C2 6 3 3 1 111.030 103.030 8.000 1.239 0.935
O2 C3 #11 C2 7 3 3 1 122.907 117.024 5.883 0.669 0.919
C2 C4 #12 C5 3 1 1 0 110.016 107.517 2.499 0.104 0.777
C2 C4 #12 H5 3 1 5 0 109.977 108.385 1.592 0.036 0.650
C2 C4 #12 H6 3 1 5 0 109.428 108.385 1.043 0.015 0.650
C5 C4 #12 H5 1 1 5 0 111.571 110.549 1.022 0.014 0.636
C5 C4 #12 H6 1 1 5 0 110.239 110.549 -0.310 0.001 0.636
H5 C4 #12 H6 5 1 5 0 105.508 108.836 -3.328 0.128 0.516
C4 C5 #13 C6 1 1 3 0 111.036 107.517 3.519 0.206 0.777
C4 C5 #13 H7 1 1 5 0 110.629 110.549 0.080 0.000 0.636
C4 C5 #13 H8 1 1 5 0 109.797 110.549 -0.752 0.008 0.636
C6 C5 #13 H7 3 1 5 0 108.135 108.385 -0.250 0.001 0.650
C6 C5 #13 H8 3 1 5 0 108.749 108.385 0.364 0.002 0.650
H7 C5 #13 H8 5 1 5 0 108.425 108.836 -0.411 0.002 0.516
O3 C6 #14 O4 6 3 7 0 121.041 124.425 -3.384 0.297 1.155
O3 C6 #14 C5 6 3 1 0 112.042 109.716 2.326 0.122 1.043
O4 C6 #14 C5 7 3 1 0 126.902 124.410 2.492 0.125 0.938
TOTAL ANGLE STRAIN ENERGY = 9.5890
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 O1 #2 H4 3 6 24 0 108.987 -2.961 -0.011 0.018 0.215
H4 O1 #2 C3 24 6 3 0 108.987 -2.961 0.004 -0.002 0.064
C6 O3 #4 H9 3 6 24 0 104.688 -7.260 -0.010 0.038 0.215
H9 O3 #4 C6 24 6 3 0 104.688 -7.260 0.000 0.000 0.064
N2 N1 #6 C1 9 10 3 0 121.646 5.203 0.018 0.072 0.300
C1 N1 #6 N2 3 10 9 0 121.646 5.203 -0.002 -0.009 0.300
N2 N1 #6 H1 9 10 28 0 121.941 7.440 0.018 0.103 0.300
H1 N1 #6 N2 28 10 9 0 121.941 7.440 0.001 0.001 0.100
C1 N1 #6 H1 3 10 28 0 116.358 -3.919 -0.002 0.003 0.137
H1 N1 #6 C1 28 10 3 0 116.358 -3.919 0.001 0.000 0.066
N1 N2 #7 C2 10 9 3 0 118.397 8.849 0.018 0.122 0.300
C2 N2 #7 N1 3 9 10 0 118.397 8.849 0.015 0.103 0.300
C1 N3 #8 H2 3 10 28 0 117.066 -3.211 -0.015 0.017 0.137
H2 N3 #8 C1 28 10 3 0 117.066 -3.211 -0.005 0.003 0.066
C1 N3 #8 H3 3 10 28 0 118.762 -1.515 -0.015 0.008 0.137
H3 N3 #8 C1 28 10 3 0 118.762 -1.515 -0.003 0.001 0.066
H2 N3 #8 H3 28 10 28 0 118.426 2.796 -0.005 -0.003 0.081
H3 N3 #8 H2 28 10 28 0 118.426 2.796 -0.003 -0.002 0.081
S1 C1 #9 N1 16 3 10 0 121.883 -1.267 -0.007 0.012 0.500
N1 C1 #9 S1 10 3 16 0 121.883 -1.267 -0.002 0.002 0.300
S1 C1 #9 N3 16 3 10 0 121.812 -1.338 -0.007 0.012 0.500
N3 C1 #9 S1 10 3 16 0 121.812 -1.338 -0.015 0.016 0.300
N1 C1 #9 N3 10 3 10 0 116.302 1.379 -0.002 -0.008 1.050
N3 C1 #9 N1 10 3 10 0 116.302 1.379 -0.015 -0.056 1.050
N2 C2 #10 C3 9 3 3 1 115.714 0.010 0.015 0.000 0.300
C3 C2 #10 N2 3 3 9 1 115.714 0.010 0.043 0.000 0.300
N2 C2 #10 C4 9 3 1 0 127.937 8.149 0.015 0.095 0.300
C4 C2 #10 N2 1 3 9 0 127.937 8.149 0.015 0.093 0.300
C3 C2 #10 C4 3 3 1 2 116.328 1.716 0.043 0.027 0.145
C4 C2 #10 C3 1 3 3 2 116.328 1.716 0.015 0.020 0.303
O1 C3 #11 O2 6 3 7 0 126.063 1.638 -0.011 -0.023 0.494
O2 C3 #11 O1 7 3 6 0 126.063 1.638 -0.008 -0.020 0.578
O1 C3 #11 C2 6 3 3 1 111.030 8.000 -0.011 -0.152 0.668
C2 C3 #11 O1 3 3 6 1 111.030 8.000 0.043 0.057 0.066
O2 C3 #11 C2 7 3 3 1 122.907 5.883 -0.008 -0.108 0.866
C2 C3 #11 O2 3 3 7 1 122.907 5.883 0.043 -0.059 -0.093
C2 C4 #12 C5 3 1 1 0 110.016 2.499 0.015 0.009 0.092
C5 C4 #12 C2 1 1 3 0 110.016 2.499 0.015 0.020 0.211
C2 C4 #12 H5 3 1 5 0 109.977 1.592 0.015 0.009 0.157
H5 C4 #12 C2 5 1 3 0 109.977 1.592 0.001 0.001 0.115
C2 C4 #12 H6 3 1 5 0 109.428 1.043 0.015 0.006 0.157
H6 C4 #12 C2 5 1 3 0 109.428 1.043 0.004 0.001 0.115
C5 C4 #12 H5 1 1 5 0 111.571 1.022 0.015 0.009 0.227
H5 C4 #12 C5 5 1 1 0 111.571 1.022 0.001 0.000 0.070
C5 C4 #12 H6 1 1 5 0 110.239 -0.310 0.015 -0.003 0.227
H6 C4 #12 C5 5 1 1 0 110.239 -0.310 0.004 0.000 0.070
H5 C4 #12 H6 5 1 5 0 105.508 -3.328 0.001 -0.001 0.115
H6 C4 #12 H5 5 1 5 0 105.508 -3.328 0.004 -0.003 0.115
C4 C5 #13 C6 1 1 3 0 111.036 3.519 0.015 0.029 0.211
C6 C5 #13 C4 3 1 1 0 111.036 3.519 0.010 0.008 0.092
C4 C5 #13 H7 1 1 5 0 110.629 0.080 0.015 0.001 0.227
H7 C5 #13 C4 5 1 1 0 110.629 0.080 0.003 0.000 0.070
C4 C5 #13 H8 1 1 5 0 109.797 -0.752 0.015 -0.007 0.227
H8 C5 #13 C4 5 1 1 0 109.797 -0.752 0.003 0.000 0.070
C6 C5 #13 H7 3 1 5 0 108.135 -0.250 0.010 -0.001 0.157
H7 C5 #13 C6 5 1 3 0 108.135 -0.250 0.003 0.000 0.115
C6 C5 #13 H8 3 1 5 0 108.749 0.364 0.010 0.001 0.157
H8 C5 #13 C6 5 1 3 0 108.749 0.364 0.003 0.000 0.115
H7 C5 #13 H8 5 1 5 0 108.425 -0.411 0.003 0.000 0.115
H8 C5 #13 H7 5 1 5 0 108.425 -0.411 0.003 0.000 0.115
O3 C6 #14 O4 6 3 7 0 121.041 -3.384 -0.010 0.041 0.494
O4 C6 #14 O3 7 3 6 0 121.041 -3.384 -0.003 0.017 0.578
O3 C6 #14 C5 6 3 1 0 112.042 2.326 -0.010 -0.041 0.732
C5 C6 #14 O3 1 3 6 0 112.042 2.326 0.010 0.019 0.338
O4 C6 #14 C5 7 3 1 0 126.902 2.492 -0.003 -0.019 0.856
C5 C6 #14 O4 1 3 7 0 126.902 2.492 0.010 0.009 0.154
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4838
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #15 9 10 3 28 -2.389 -0.003 -0.020
N2 N1 H1 C1 #9 9 10 28 3 2.397 -0.003 -0.020
C1 N1 H1 N2 #7 3 10 28 9 -2.270 -0.002 -0.020
C1 N3 H2 H3 #17 3 10 28 28 23.532 -0.231 -0.019
C1 N3 H3 H2 #16 3 10 28 28 -23.927 -0.238 -0.019
H2 N3 H3 C1 #9 28 10 28 3 23.846 -0.237 -0.019
S1 C1 N1 N3 #8 16 3 10 10 -0.459 0.001 0.130
S1 C1 N3 N1 #6 16 3 10 10 0.458 0.001 0.130
N1 C1 N3 S1 #1 10 3 10 16 -0.434 0.001 0.130
N2 C2 C3 C4 #12 9 3 3 1 -1.353 0.005 0.130
N2 C2 C4 C3 #11 9 3 1 3 1.546 0.007 0.130
C3 C2 C4 N2 #7 3 3 1 9 -1.360 0.005 0.130
O1 C3 O2 C2 #10 6 3 7 3 0.098 0.000 0.127
O1 C3 C2 O2 #3 6 3 3 7 -0.085 0.000 0.127
O2 C3 C2 O1 #2 7 3 3 6 0.095 0.000 0.127
O3 C6 O4 C5 #13 6 3 7 1 -1.242 0.005 0.141
O3 C6 C5 O4 #5 6 3 1 7 1.148 0.004 0.141
O4 C6 C5 O3 #4 7 3 1 6 -1.331 0.005 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6798
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #9 N1 #6 N2 16 3 10 9 0 177.620 0.010 0.000 6.000 0.000
S1 C1 #9 N1 #6 H1 16 3 10 28 0 0.287 0.000 0.000 6.000 0.000
S1 C1 #9 N3 #8 H2 16 3 10 28 0 162.288 0.555 0.000 6.000 0.000
S1 C1 #9 N3 #8 H3 16 3 10 28 0 9.382 0.159 0.000 6.000 0.000
O1 C3 #11 C2 #10 N2 6 3 3 9 1 -14.905 0.040 0.000 0.600 0.000
O1 C3 #11 C2 #10 C4 6 3 3 1 1 166.605 0.008 -0.081 -0.125 0.132
O2 C3 #11 O1 #2 H4 7 3 6 24 0 -178.107 0.007 1.662 6.152 -0.058
O2 C3 #11 C2 #10 N2 7 3 3 9 1 165.196 0.039 0.000 0.600 0.000
O2 C3 #11 C2 #10 C4 7 3 3 1 1 -13.294 1.109 1.053 1.327 0.000
O3 C6 #14 C5 #13 C4 6 3 1 1 0 171.090 0.002 -0.117 -0.333 0.202
O3 C6 #14 C5 #13 H7 6 3 1 5 0 -67.365 -0.519 0.000 -0.624 0.330
O3 C6 #14 C5 #13 H8 6 3 1 5 0 50.176 -0.347 0.000 -0.624 0.330
O4 C6 #14 O3 #4 H9 7 3 6 24 0 1.176 1.606 1.662 6.152 -0.058
O4 C6 #14 C5 #13 C4 7 3 1 1 0 -10.346 1.125 0.825 0.139 0.325
O4 C6 #14 C5 #13 H7 7 3 1 5 0 111.199 -0.721 0.659 -1.407 0.308
O4 C6 #14 C5 #13 H8 7 3 1 5 0 -131.259 -0.401 0.659 -1.407 0.308
N1 N2 #7 C2 #10 C3 10 9 3 3 0 179.758 0.000 0.000 16.000 0.000
N1 N2 #7 C2 #10 C4 10 9 3 1 0 -1.958 0.019 0.000 16.000 0.000
N1 C1 #9 N3 #8 H2 10 3 10 28 0 -18.223 1.361 0.000 3.495 1.291
N1 C1 #9 N3 #8 H3 10 3 10 28 0 -171.129 0.152 0.000 3.495 1.291
N2 N1 #6 C1 #9 N3 9 10 3 10 0 -1.868 0.006 0.000 6.000 0.000
N2 C2 #10 C4 #12 C5 9 3 1 1 0 -86.605 0.522 0.000 0.400 0.300
N2 C2 #10 C4 #12 H5 9 3 1 5 0 36.676 0.241 0.000 0.400 0.300
N2 C2 #10 C4 #12 H6 9 3 1 5 0 152.136 0.221 0.000 0.400 0.300
N3 C1 #9 N1 #6 H1 10 3 10 28 0 -179.202 0.001 0.000 3.495 1.291
C1 N1 #6 N2 #7 C2 3 10 9 3 0 177.654 0.010 0.000 6.000 0.000
C2 N2 #7 N1 #6 H1 3 9 10 28 0 -5.162 0.049 0.000 6.000 0.000
C2 C3 #11 O1 #2 H4 3 3 6 24 2 1.998 1.761 1.663 4.073 0.094
C2 C4 #12 C5 #13 C6 3 1 1 3 0 174.614 -0.022 0.443 0.000 -1.140
C2 C4 #12 C5 #13 H7 3 1 1 5 0 54.540 -0.164 -0.256 0.058 0.000
C2 C4 #12 C5 #13 H8 3 1 1 5 0 -65.092 -0.134 -0.256 0.058 0.000
C3 C2 #10 C4 #12 C5 3 3 1 1 2 91.670 0.690 0.000 0.500 0.350
C3 C2 #10 C4 #12 H5 3 3 1 5 2 -145.049 0.280 0.000 0.000 0.446
C3 C2 #10 C4 #12 H6 3 3 1 5 2 -29.589 0.228 0.000 0.000 0.446
C5 C6 #14 O3 #4 H9 1 3 6 24 0 179.836 0.000 -1.166 5.078 -0.545
C6 C5 #13 C4 #12 H5 3 1 1 5 0 52.270 -0.170 -0.256 0.058 0.000
C6 C5 #13 C4 #12 H6 3 1 1 5 0 -64.614 -0.136 -0.256 0.058 0.000
H5 C4 #12 C5 #13 H7 5 1 1 5 0 -67.803 -0.980 0.284 -1.386 0.314
H5 C4 #12 C5 #13 H8 5 1 1 5 0 172.565 -0.010 0.284 -1.386 0.314
H6 C4 #12 C5 #13 H7 5 1 1 5 0 175.312 -0.004 0.284 -1.386 0.314
H6 C4 #12 C5 #13 H8 5 1 1 5 0 55.680 -0.719 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.8752
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-43.964 12.679 30.833 -18.154 -62.518 5.875
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #6 O1 #2 3.957 -0.064 0.035 -0.099 19.823 3.742 0.071
N2 #7 S1 #1 3.919 -0.040 0.395 -0.435 12.210 4.330 0.114
N2 #7 O1 #2 2.601 2.329 3.702 -1.373 31.270 3.682 0.073
N2 #7 O2 #3 3.513 -0.067 0.118 -0.186 20.399 3.655 0.072
N3 #8 N2 #7 2.684 2.595 4.051 -1.456 37.316 3.841 0.072
C2 #10 S1 #1 4.939 -0.085 0.026 -0.110 -9.839 4.387 0.120
C2 #10 O4 #5 4.304 -0.044 0.012 -0.056 -16.912 3.776 0.066
C2 #10 N3 #8 3.987 -0.069 0.059 -0.128 -25.596 3.938 0.070
C2 #10 C1 #9 3.557 -0.006 0.278 -0.284 13.431 3.984 0.068
C3 #11 N1 #6 3.677 -0.053 0.165 -0.218 -17.704 3.938 0.070
C4 #12 S1 #1 5.273 -0.059 0.010 -0.069 -1.446 4.372 0.118
C4 #12 O1 #2 3.727 -0.068 0.079 -0.147 -2.615 3.771 0.068
C4 #12 O2 #3 2.891 0.699 1.413 -0.714 -2.944 3.747 0.067
C4 #12 O3 #4 3.688 -0.067 0.090 -0.157 -2.642 3.771 0.068
C4 #12 O4 #5 2.824 0.971 1.802 -0.831 -3.013 3.747 0.067
C4 #12 N1 #6 2.882 1.379 2.392 -1.013 -1.907 3.914 0.070
C4 #12 C1 #9 4.246 -0.058 0.028 -0.086 2.358 3.961 0.068
C5 #13 O2 #3 3.445 -0.039 0.191 -0.230 -3.303 3.747 0.067
C5 #13 N1 #6 3.492 -0.005 0.289 -0.294 -2.105 3.914 0.070
C5 #13 N2 #7 3.309 0.087 0.469 -0.382 -2.316 3.867 0.069
C5 #13 C3 #11 3.374 0.100 0.485 -0.385 3.195 3.961 0.068
C6 #14 N1 #6 4.556 -0.043 0.010 -0.053 -17.484 3.938 0.070
C6 #14 C2 #10 3.817 -0.063 0.117 -0.179 16.511 3.984 0.068
H1 #15 S1 #1 2.739 -0.023 0.060 -0.083 -12.556 2.912 0.028
H1 #15 C2 #10 2.541 0.353 0.708 -0.355 13.833 3.299 0.033
H1 #15 C4 #12 2.547 0.311 0.650 -0.338 2.886 3.276 0.033
H1 #15 C5 #13 3.101 -0.028 0.066 -0.095 2.379 3.276 0.033
H2 #16 N1 #6 2.463 -0.015 0.035 -0.049 -13.493 2.602 0.017
H2 #16 N2 #7 2.304 -0.004 0.066 -0.070 -26.723 2.561 0.018
H2 #16 C2 #10 3.553 -0.028 0.012 -0.040 13.264 3.299 0.033
H3 #17 S1 #1 2.770 -0.025 0.052 -0.077 -12.418 2.912 0.028
H4 #18 N2 #7 1.993 0.163 0.343 -0.179 -41.605 2.561 0.018
H4 #18 C2 #10 2.270 1.392 2.124 -0.732 20.884 3.299 0.033
H5 #19 O4 #5 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H5 #19 N1 #6 2.647 0.523 0.930 -0.407 0.000 3.563 0.030
H5 #19 N2 #7 2.761 0.223 0.507 -0.285 0.000 3.489 0.031
H5 #19 C3 #11 3.437 -0.023 0.055 -0.079 0.000 3.633 0.027
H5 #19 C6 #14 2.707 0.465 0.834 -0.368 0.000 3.633 0.027
H5 #19 H1 #15 2.017 0.523 0.868 -0.346 0.000 2.792 0.021
H6 #20 O2 #3 2.577 0.290 0.636 -0.346 0.000 3.280 0.036
H6 #20 O4 #5 2.906 0.003 0.163 -0.159 0.000 3.280 0.036
H6 #20 N1 #6 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H6 #20 N2 #7 3.341 -0.029 0.054 -0.083 0.000 3.489 0.031
H6 #20 C3 #11 2.645 0.622 1.050 -0.428 0.000 3.633 0.027
H6 #20 C6 #14 2.784 0.320 0.628 -0.308 0.000 3.633 0.027
H7 #21 O3 #4 2.674 0.191 0.481 -0.290 0.000 3.325 0.035
H7 #21 O4 #5 3.065 -0.028 0.085 -0.113 0.000 3.280 0.036
H7 #21 N1 #6 3.025 0.048 0.220 -0.172 0.000 3.563 0.030
H7 #21 N2 #7 3.093 0.002 0.139 -0.137 0.000 3.489 0.031
H7 #21 C2 #10 2.693 0.497 0.878 -0.381 0.000 3.633 0.027
H7 #21 C3 #11 3.772 -0.026 0.017 -0.043 0.000 3.633 0.027
H7 #21 H1 #15 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021
H7 #21 H5 #19 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H7 #21 H6 #20 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #22 O2 #3 2.939 -0.006 0.142 -0.148 0.000 3.280 0.036
H8 #22 O3 #4 2.557 0.390 0.777 -0.387 0.000 3.325 0.035
H8 #22 O4 #5 3.169 -0.035 0.056 -0.091 0.000 3.280 0.036
H8 #22 N2 #7 3.721 -0.027 0.014 -0.041 0.000 3.489 0.031
H8 #22 C2 #10 2.766 0.350 0.672 -0.321 0.000 3.633 0.027
H8 #22 C3 #11 3.155 0.019 0.156 -0.137 0.000 3.633 0.027
H8 #22 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #22 H6 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H9 #23 O4 #5 2.224 -0.009 0.061 -0.070 -31.208 2.443 0.019
H9 #23 C5 #13 3.183 -0.032 0.048 -0.080 2.349 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,3-TRIAZINE (AT 100 DEG.K) 981051407
New Structure Name/Conformational Index: CILWUP11
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD N2 #2 NPYD N3 #3 NPYD C2 #4 CB
C3 #5 CB C1 #6 CB H1 #7 HC H2 #8 HC
H3 #9 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 N2 #2 38 N3 #3 38 C2 #4 37
C3 #5 37 C1 #6 37 H1 #7 5 H2 #8 5
H3 #9 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C2 #4 0.000
C3 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.310 N2 #2 0.000 N3 #3 -0.310 C2 #4 -0.150
C3 #5 0.160 C1 #6 0.160 H1 #7 0.150 H2 #8 0.150
H3 #9 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.68501
Bond Stretching 2.82724
Angle Bending 3.94057
Out-of-Plane Bending 0.00000
Stretch-Bend -2.42835
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 16.85993
vdW Attraction -6.11261
Net vdW 10.74732
Electrostatic -14.40178
RMS gradient = 2.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 38 38 0 1.310 1.246 0.064 1.306 5.002
N1 #1 C3 #5 38 37 0 1.346 1.333 0.013 0.066 5.737
N2 #2 N3 #3 38 38 0 1.310 1.246 0.064 1.309 5.002
N3 #3 C1 #6 38 37 0 1.346 1.333 0.013 0.066 5.737
C2 #4 C3 #5 37 37 0 1.365 1.374 -0.009 0.034 5.573
C2 #4 C1 #6 37 37 0 1.365 1.374 -0.009 0.035 5.573
C2 #4 H2 #8 37 5 0 1.079 1.084 -0.005 0.009 5.306
C3 #5 H3 #9 37 5 0 1.084 1.084 0.000 0.000 5.306
C1 #6 H1 #7 37 5 0 1.084 1.084 0.000 0.000 5.306
TOTAL BOND STRAIN ENERGY = 2.8272
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C3 38 38 37 0 118.993 112.016 6.977 1.309 1.289
N1 N2 #2 N3 38 38 38 0 121.990 118.516 3.474 0.347 1.343
N2 N3 #3 C1 38 38 37 0 118.991 112.016 6.975 1.308 1.289
C3 C2 #4 C1 37 37 37 0 114.150 119.977 -5.827 0.518 0.669
C3 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563
C1 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563
N1 C3 #5 C2 38 37 37 0 122.937 126.139 -3.202 0.137 0.596
N1 C3 #5 H3 38 37 5 0 115.141 115.588 -0.447 0.003 0.693
C2 C3 #5 H3 37 37 5 0 121.922 120.571 1.351 0.022 0.563
N3 C1 #6 C2 38 37 37 0 122.939 126.139 -3.200 0.137 0.596
N3 C1 #6 H1 38 37 5 0 115.139 115.588 -0.449 0.003 0.693
C2 C1 #6 H1 37 37 5 0 121.923 120.571 1.352 0.022 0.563
TOTAL ANGLE STRAIN ENERGY = 3.9406
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C3 38 38 37 0 118.993 6.977 0.064 -1.271 -1.130
C3 N1 #1 N2 37 38 38 0 118.993 6.977 0.013 -0.037 -0.164
N1 N2 #2 N3 38 38 38 0 121.990 3.474 0.064 0.168 0.300
N3 N2 #2 N1 38 38 38 0 121.990 3.474 0.064 0.168 0.300
N2 N3 #3 C1 38 38 37 0 118.991 6.975 0.064 -1.272 -1.130
C1 N3 #3 N2 37 38 38 0 118.991 6.975 0.013 -0.037 -0.164
C3 C2 #4 C1 37 37 37 0 114.150 -5.827 -0.009 -0.055 -0.411
C1 C2 #4 C3 37 37 37 0 114.150 -5.827 -0.009 -0.056 -0.411
C3 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250
H2 C2 #4 C3 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279
C1 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250
H2 C2 #4 C1 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279
N1 C3 #5 C2 38 37 37 0 122.937 -3.202 0.013 0.048 -0.466
C2 C3 #5 N1 37 37 38 0 122.937 -3.202 -0.009 -0.031 -0.424
N1 C3 #5 H3 38 37 5 0 115.141 -0.447 0.013 -0.006 0.389
H3 C3 #5 N1 5 37 38 0 115.141 -0.447 0.000 0.000 0.267
C2 C3 #5 H3 37 37 5 0 121.922 1.351 -0.009 -0.008 0.250
H3 C3 #5 C2 5 37 37 0 121.922 1.351 0.000 0.000 0.279
N3 C1 #6 C2 38 37 37 0 122.939 -3.200 0.013 0.048 -0.466
C2 C1 #6 N3 37 37 38 0 122.939 -3.200 -0.009 -0.031 -0.424
N3 C1 #6 H1 38 37 5 0 115.139 -0.449 0.013 -0.006 0.389
H1 C1 #6 N3 5 37 38 0 115.139 -0.449 0.000 0.000 0.267
C2 C1 #6 H1 37 37 5 0 121.923 1.352 -0.009 -0.008 0.250
H1 C1 #6 C2 5 37 37 0 121.923 1.352 0.000 0.000 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.4283
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 C1 H2 #8 37 37 37 5 0.000 0.000 0.015
C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 0.000 0.000 0.015
N1 C3 C2 H3 #9 38 37 37 5 0.000 0.000 0.046
N1 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046
C2 C3 H3 N1 #1 37 37 5 38 0.000 0.000 0.046
N3 C1 C2 H1 #7 38 37 37 5 0.000 0.000 0.046
N3 C1 H1 C2 #4 38 37 5 37 0.000 0.000 0.046
C2 C1 H1 N3 #3 37 37 5 38 0.000 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C1 38 38 38 37 0 0.007 0.000 0.000 7.000 0.000
N1 C3 #5 C2 #4 C1 38 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
N1 C3 #5 C2 #4 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000
N2 N1 #1 C3 #5 C2 38 38 37 37 0 0.004 0.000 0.000 7.000 0.000
N2 N1 #1 C3 #5 H3 38 38 37 5 0 179.997 0.000 0.000 7.000 0.000
N2 N3 #3 C1 #6 C2 38 38 37 37 0 -0.009 0.000 0.000 7.000 0.000
N2 N3 #3 C1 #6 H1 38 38 37 5 0 -180.000 0.000 0.000 7.000 0.000
N3 N2 #2 N1 #1 C3 38 38 38 37 0 -0.004 0.000 0.000 7.000 0.000
N3 C1 #6 C2 #4 C3 38 37 37 37 0 0.008 0.000 0.000 7.000 0.000
N3 C1 #6 C2 #4 H2 38 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #6 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
H1 C1 #6 C2 #4 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H2 C2 #4 C3 #5 H3 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.654 10.747 16.860 -6.113 -14.402 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 N2 #2 2.723 3.059 4.609 -1.550 0.000 3.995 0.065
C3 #5 N3 #3 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065
C1 #6 N1 #1 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065
H1 #7 N1 #1 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032
H1 #7 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032
H1 #7 C3 #5 3.305 0.014 0.135 -0.121 1.782 3.793 0.025
H2 #8 N1 #1 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032
H2 #8 N3 #3 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032
H2 #8 H1 #7 2.525 0.034 0.158 -0.124 2.177 2.970 0.022
H3 #9 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032
H3 #9 N3 #3 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032
H3 #9 C1 #6 3.305 0.014 0.135 -0.121 1.782 3.793 0.025
H3 #9 H2 #8 2.525 0.034 0.158 -0.124 2.177 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE 981051407
New Structure Name/Conformational Index: CIMRUL10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O
N1 #5 NC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R
C4 #9 C=ON C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 COO
C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HNCO H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 7 O2 #3 7 O3 #4 6
N1 #5 10 C1 #6 22 C2 #7 22 C3 #8 22
C4 #9 3 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 3
C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 28 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430
N1 #5 -0.579 C1 #6 0.149 C2 #7 0.127 C3 #8 -0.200
C4 #9 0.544 C5 #10 0.086 C6 #11 -0.150 C7 #12 -0.150
C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 0.720
C12 #17 0.280 H1 #18 0.100 H2 #19 0.100 H3 #20 0.100
H4 #21 0.370 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.87556
Bond Stretching 3.34060
Angle Bending 4.32304
Out-of-Plane Bending -0.85294
Stretch-Bend -0.42337
Bond Torsion
Rotatable Bonds 5.58339
Ring Bonds 4.98956
Total Torsion 10.57295
Nonbonded
vdW Repulsion 54.19812
vdW Attraction -29.49764
Net vdW 24.70048
Electrostatic -1.78520
RMS gradient = 3.23E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C2 #7 12 22 0 1.742 1.750 -0.008 0.014 3.056
O1 #2 C4 #9 7 3 0 1.225 1.222 0.003 0.009 12.950
O2 #3 C11 #16 7 3 0 1.223 1.222 0.001 0.001 12.950
O3 #4 C11 #16 6 3 0 1.366 1.355 0.011 0.046 5.801
O3 #4 C12 #17 6 1 0 1.427 1.418 0.009 0.030 5.047
N1 #5 C1 #6 10 22 0 1.462 1.418 0.044 0.641 4.970
N1 #5 C4 #9 10 3 0 1.382 1.369 0.013 0.072 5.829
N1 #5 H4 #21 10 28 0 1.014 1.015 -0.001 0.000 6.663
C1 #6 C2 #7 22 22 0 1.521 1.499 0.022 0.137 3.969
C1 #6 C3 #8 22 22 0 1.524 1.499 0.025 0.172 3.969
C1 #6 C11 #16 22 3 0 1.509 1.465 0.044 0.588 4.593
C2 #7 C3 #8 22 22 0 1.490 1.499 -0.009 0.021 3.969
C2 #7 H3 #20 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #8 H1 #18 22 5 0 1.083 1.082 0.001 0.001 5.191
C3 #8 H2 #19 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #9 C5 #10 3 37 1 1.489 1.457 0.032 0.310 4.488
C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.269 5.573
C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573
C6 #11 C7 #12 37 37 0 1.396 1.374 0.022 0.182 5.573
C6 #11 H5 #22 37 5 0 1.089 1.084 0.005 0.008 5.306
C7 #12 C8 #13 37 37 0 1.394 1.374 0.020 0.158 5.573
C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #13 C9 #14 37 37 0 1.395 1.374 0.021 0.170 5.573
C8 #13 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #14 C10 #15 37 37 0 1.397 1.374 0.023 0.204 5.573
C9 #14 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #15 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
C12 #17 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #17 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766
C12 #17 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3406
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C11 O3 #4 C12 3 6 1 0 113.364 108.055 5.309 0.549 0.923
C1 N1 #5 C4 22 10 3 0 120.680 120.929 -0.249 0.001 0.975
C1 N1 #5 H4 22 10 28 0 115.303 119.583 -4.280 0.250 0.605
C4 N1 #5 H4 3 10 28 0 117.211 120.277 -3.066 0.121 0.575
N1 C1 #6 C2 10 22 22 0 116.843 121.411 -4.568 0.432 0.916
N1 C1 #6 C3 10 22 22 0 118.981 121.411 -2.430 0.121 0.916
N1 C1 #6 C11 10 22 3 0 114.969 117.750 -2.781 0.171 0.987
C2 C1 #6 C3 22 22 22 3 58.600 60.000 -1.400 0.007 0.171
C2 C1 #6 C11 22 22 3 0 117.835 119.252 -1.417 0.038 0.861
C3 C1 #6 C11 22 22 3 0 118.093 119.252 -1.159 0.026 0.861
CL1 C2 #7 C1 12 22 22 0 122.030 117.971 4.059 0.325 0.925
CL1 C2 #7 C3 12 22 22 0 119.844 117.971 1.873 0.070 0.925
CL1 C2 #7 H3 12 22 5 0 110.085 109.865 0.220 0.001 0.620
C1 C2 #7 C3 22 22 22 3 60.792 60.000 0.792 0.002 0.171
C1 C2 #7 H3 22 22 5 0 118.682 117.875 0.807 0.008 0.583
C3 C2 #7 H3 22 22 5 0 117.806 117.875 -0.069 0.000 0.583
C1 C3 #8 C2 22 22 22 3 60.608 60.000 0.608 0.001 0.171
C1 C3 #8 H1 22 22 5 0 117.820 117.875 -0.055 0.000 0.583
C1 C3 #8 H2 22 22 5 0 117.922 117.875 0.047 0.000 0.583
C2 C3 #8 H1 22 22 5 0 118.450 117.875 0.575 0.004 0.583
C2 C3 #8 H2 22 22 5 0 119.075 117.875 1.200 0.018 0.583
H1 C3 #8 H2 5 22 5 0 113.326 114.938 -1.612 0.014 0.242
O1 C4 #9 N1 7 3 10 0 123.554 127.152 -3.598 0.264 0.907
O1 C4 #9 C5 7 3 37 1 120.293 119.968 0.325 0.002 0.734
N1 C4 #9 C5 10 3 37 1 116.130 112.495 3.635 0.311 1.101
C4 C5 #10 C6 3 37 37 1 118.307 114.475 3.832 0.250 0.798
C4 C5 #10 C10 3 37 37 1 122.049 114.475 7.574 0.951 0.798
C6 C5 #10 C10 37 37 37 0 119.635 119.977 -0.342 0.002 0.669
C5 C6 #11 C7 37 37 37 0 120.193 119.977 0.216 0.001 0.669
C5 C6 #11 H5 37 37 5 0 120.194 120.571 -0.377 0.002 0.563
C7 C6 #11 H5 37 37 5 0 119.613 120.571 -0.958 0.011 0.563
C6 C7 #12 C8 37 37 37 0 119.978 119.977 0.001 0.000 0.669
C6 C7 #12 H6 37 37 5 0 119.907 120.571 -0.664 0.005 0.563
C8 C7 #12 H6 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C7 C8 #13 C9 37 37 37 0 120.110 119.977 0.133 0.000 0.669
C7 C8 #13 H7 37 37 5 0 119.881 120.571 -0.690 0.006 0.563
C9 C8 #13 H7 37 37 5 0 120.006 120.571 -0.565 0.004 0.563
C8 C9 #14 C10 37 37 37 0 120.127 119.977 0.150 0.000 0.669
C8 C9 #14 H8 37 37 5 0 119.786 120.571 -0.785 0.008 0.563
C10 C9 #14 H8 37 37 5 0 120.083 120.571 -0.488 0.003 0.563
C5 C10 #15 C9 37 37 37 0 119.945 119.977 -0.032 0.000 0.669
C5 C10 #15 H9 37 37 5 0 121.362 120.571 0.791 0.008 0.563
C9 C10 #15 H9 37 37 5 0 118.669 120.571 -1.902 0.045 0.563
O2 C11 #16 O3 7 3 6 0 125.710 124.425 1.285 0.041 1.155
O2 C11 #16 C1 7 3 22 0 123.466 121.851 1.615 0.062 1.093
O3 C11 #16 C1 6 3 22 0 110.820 110.826 -0.006 0.000 1.276
O3 C12 #17 H10 6 1 5 0 110.545 108.577 1.968 0.065 0.781
O3 C12 #17 H11 6 1 5 0 108.030 108.577 -0.547 0.005 0.781
O3 C12 #17 H12 6 1 5 0 110.548 108.577 1.971 0.066 0.781
H10 C12 #17 H11 5 1 5 0 108.396 108.836 -0.440 0.002 0.516
H10 C12 #17 H12 5 1 5 0 110.825 108.836 1.989 0.044 0.516
H11 C12 #17 H12 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 4.3230
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C11 O3 #4 C12 3 6 1 0 113.364 5.309 0.011 0.035 0.252
C12 O3 #4 C11 1 6 3 0 113.364 5.309 0.009 -0.019 -0.153
C1 N1 #5 C4 22 10 3 0 120.680 -0.249 0.044 -0.008 0.300
C4 N1 #5 C1 3 10 22 0 120.680 -0.249 0.013 -0.002 0.300
C1 N1 #5 H4 22 10 28 0 115.303 -4.280 0.044 -0.143 0.300
H4 N1 #5 C1 28 10 22 0 115.303 -4.280 -0.001 0.001 0.100
C4 N1 #5 H4 3 10 28 0 117.211 -3.066 0.013 -0.014 0.137
H4 N1 #5 C4 28 10 3 0 117.211 -3.066 -0.001 0.000 0.066
N1 C1 #6 C2 10 22 22 0 116.843 -4.568 0.044 -0.152 0.300
C2 C1 #6 N1 22 22 10 0 116.843 -4.568 0.022 -0.077 0.300
N1 C1 #6 C3 10 22 22 0 118.981 -2.430 0.044 -0.081 0.300
C3 C1 #6 N1 22 22 10 0 118.981 -2.430 0.025 -0.046 0.300
N1 C1 #6 C11 10 22 3 0 114.969 -2.781 0.044 -0.093 0.300
C11 C1 #6 N1 3 22 10 0 114.969 -2.781 0.044 -0.092 0.300
C2 C1 #6 C11 22 22 3 0 117.835 -1.417 0.022 -0.024 0.300
C11 C1 #6 C2 3 22 22 0 117.835 -1.417 0.044 -0.047 0.300
C3 C1 #6 C11 22 22 3 0 118.093 -1.159 0.025 -0.022 0.300
C11 C1 #6 C3 3 22 22 0 118.093 -1.159 0.044 -0.038 0.300
CL1 C2 #7 C1 12 22 22 0 122.030 4.059 -0.008 -0.040 0.500
C1 C2 #7 CL1 22 22 12 0 122.030 4.059 0.022 0.069 0.300
CL1 C2 #7 C3 12 22 22 0 119.844 1.873 -0.008 -0.019 0.500
C3 C2 #7 CL1 22 22 12 0 119.844 1.873 -0.009 -0.012 0.300
CL1 C2 #7 H3 12 22 5 0 110.085 0.220 -0.008 -0.002 0.350
H3 C2 #7 CL1 5 22 12 0 110.085 0.220 0.000 0.000 0.050
C1 C2 #7 H3 22 22 5 0 118.682 0.807 0.022 0.005 0.108
H3 C2 #7 C1 5 22 22 0 118.682 0.807 0.000 0.000 0.181
C3 C2 #7 H3 22 22 5 0 117.806 -0.069 -0.009 0.000 0.108
H3 C2 #7 C3 5 22 22 0 117.806 -0.069 0.000 0.000 0.181
C1 C3 #8 H1 22 22 5 0 117.820 -0.055 0.025 0.000 0.108
H1 C3 #8 C1 5 22 22 0 117.820 -0.055 0.001 0.000 0.181
C1 C3 #8 H2 22 22 5 0 117.922 0.047 0.025 0.000 0.108
H2 C3 #8 C1 5 22 22 0 117.922 0.047 0.003 0.000 0.181
C2 C3 #8 H1 22 22 5 0 118.450 0.575 -0.009 -0.001 0.108
H1 C3 #8 C2 5 22 22 0 118.450 0.575 0.001 0.000 0.181
C2 C3 #8 H2 22 22 5 0 119.075 1.200 -0.009 -0.003 0.108
H2 C3 #8 C2 5 22 22 0 119.075 1.200 0.003 0.001 0.181
H1 C3 #8 H2 5 22 5 0 113.326 -1.612 0.001 -0.001 0.254
H2 C3 #8 H1 5 22 5 0 113.326 -1.612 0.003 -0.003 0.254
O1 C4 #9 N1 7 3 10 0 123.554 -3.598 0.003 -0.021 0.771
N1 C4 #9 O1 10 3 7 0 123.554 -3.598 0.013 -0.042 0.353
O1 C4 #9 C5 7 3 37 2 120.293 0.325 0.003 0.002 0.707
C5 C4 #9 O1 37 3 7 2 120.293 0.325 0.032 0.000 0.007
N1 C4 #9 C5 10 3 37 2 116.130 3.635 0.013 0.036 0.300
C5 C4 #9 N1 37 3 10 2 116.130 3.635 0.032 0.088 0.300
C4 C5 #10 C6 3 37 37 1 118.307 3.832 0.032 0.055 0.179
C6 C5 #10 C4 37 37 3 1 118.307 3.832 0.027 0.056 0.217
C4 C5 #10 C10 3 37 37 1 122.049 7.574 0.032 0.109 0.179
C10 C5 #10 C4 37 37 3 1 122.049 7.574 0.027 0.113 0.217
C6 C5 #10 C10 37 37 37 0 119.635 -0.342 0.027 0.009 -0.411
C10 C5 #10 C6 37 37 37 0 119.635 -0.342 0.027 0.010 -0.411
C5 C6 #11 C7 37 37 37 0 120.193 0.216 0.027 -0.006 -0.411
C7 C6 #11 C5 37 37 37 0 120.193 0.216 0.022 -0.005 -0.411
C5 C6 #11 H5 37 37 5 0 120.194 -0.377 0.027 -0.006 0.250
H5 C6 #11 C5 5 37 37 0 120.194 -0.377 0.005 -0.001 0.279
C7 C6 #11 H5 37 37 5 0 119.613 -0.958 0.022 -0.013 0.250
H5 C6 #11 C7 5 37 37 0 119.613 -0.958 0.005 -0.003 0.279
C6 C7 #12 C8 37 37 37 0 119.978 0.001 0.022 0.000 -0.411
C8 C7 #12 C6 37 37 37 0 119.978 0.001 0.020 0.000 -0.411
C6 C7 #12 H6 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250
H6 C7 #12 C6 5 37 37 0 119.907 -0.664 0.003 -0.002 0.279
C8 C7 #12 H6 37 37 5 0 120.114 -0.457 0.020 -0.006 0.250
H6 C7 #12 C8 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C7 C8 #13 C9 37 37 37 0 120.110 0.133 0.020 -0.003 -0.411
C9 C8 #13 C7 37 37 37 0 120.110 0.133 0.021 -0.003 -0.411
C7 C8 #13 H7 37 37 5 0 119.881 -0.690 0.020 -0.009 0.250
H7 C8 #13 C7 5 37 37 0 119.881 -0.690 0.004 -0.002 0.279
C9 C8 #13 H7 37 37 5 0 120.006 -0.565 0.021 -0.007 0.250
H7 C8 #13 C9 5 37 37 0 120.006 -0.565 0.004 -0.001 0.279
C8 C9 #14 C10 37 37 37 0 120.127 0.150 0.021 -0.003 -0.411
C10 C9 #14 C8 37 37 37 0 120.127 0.150 0.023 -0.004 -0.411
C8 C9 #14 H8 37 37 5 0 119.786 -0.785 0.021 -0.010 0.250
H8 C9 #14 C8 5 37 37 0 119.786 -0.785 0.004 -0.002 0.279
C10 C9 #14 H8 37 37 5 0 120.083 -0.488 0.023 -0.007 0.250
H8 C9 #14 C10 5 37 37 0 120.083 -0.488 0.004 -0.001 0.279
C5 C10 #15 C9 37 37 37 0 119.945 -0.032 0.027 0.001 -0.411
C9 C10 #15 C5 37 37 37 0 119.945 -0.032 0.023 0.001 -0.411
C5 C10 #15 H9 37 37 5 0 121.362 0.791 0.027 0.014 0.250
H9 C10 #15 C5 5 37 37 0 121.362 0.791 0.002 0.001 0.279
C9 C10 #15 H9 37 37 5 0 118.669 -1.902 0.023 -0.028 0.250
H9 C10 #15 C9 5 37 37 0 118.669 -1.902 0.002 -0.003 0.279
O2 C11 #16 O3 7 3 6 0 125.710 1.285 0.001 0.002 0.578
O3 C11 #16 O2 6 3 7 0 125.710 1.285 0.011 0.017 0.494
O2 C11 #16 C1 7 3 22 0 123.466 1.615 0.001 0.001 0.300
C1 C11 #16 O2 22 3 7 0 123.466 1.615 0.044 0.054 0.300
O3 C11 #16 C1 6 3 22 0 110.820 -0.006 0.011 0.000 0.300
C1 C11 #16 O3 22 3 6 0 110.820 -0.006 0.044 0.000 0.300
O3 C12 #17 H10 6 1 5 0 110.545 1.968 0.009 0.020 0.436
H10 C12 #17 O3 5 1 6 0 110.545 1.968 0.002 0.000 0.013
O3 C12 #17 H11 6 1 5 0 108.030 -0.547 0.009 -0.006 0.436
H11 C12 #17 O3 5 1 6 0 108.030 -0.547 0.001 0.000 0.013
O3 C12 #17 H12 6 1 5 0 110.548 1.971 0.009 0.020 0.436
H12 C12 #17 O3 5 1 6 0 110.548 1.971 0.002 0.000 0.013
H10 C12 #17 H11 5 1 5 0 108.396 -0.440 0.002 0.000 0.115
H11 C12 #17 H10 5 1 5 0 108.396 -0.440 0.001 0.000 0.115
H10 C12 #17 H12 5 1 5 0 110.825 1.989 0.002 0.001 0.115
H12 C12 #17 H10 5 1 5 0 110.825 1.989 0.002 0.001 0.115
H11 C12 #17 H12 5 1 5 0 108.402 -0.434 0.001 0.000 0.115
H12 C12 #17 H11 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4234
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 H4 #21 22 10 3 28 -26.613 -0.311 -0.020
C1 N1 H4 C4 #9 22 10 28 3 25.223 -0.279 -0.020
C4 N1 H4 C1 #6 3 10 28 22 -25.671 -0.289 -0.020
O1 C4 N1 C5 #10 7 3 10 37 1.560 0.006 0.116
O1 C4 C5 N1 #5 7 3 37 10 -1.505 0.006 0.116
N1 C4 C5 O1 #2 10 3 37 7 1.448 0.005 0.116
C4 C5 C6 C10 #15 3 37 37 37 0.906 0.000 0.027
C4 C5 C10 C6 #11 3 37 37 37 -0.941 0.001 0.027
C6 C5 C10 C4 #9 37 37 37 3 0.918 0.000 0.027
C5 C6 C7 H5 #22 37 37 37 5 0.066 0.000 0.015
C5 C6 H5 C7 #12 37 37 5 37 -0.066 0.000 0.015
C7 C6 H5 C5 #10 37 37 5 37 0.065 0.000 0.015
C6 C7 C8 H6 #23 37 37 37 5 -0.242 0.000 0.015
C6 C7 H6 C8 #13 37 37 5 37 0.241 0.000 0.015
C8 C7 H6 C6 #11 37 37 5 37 -0.242 0.000 0.015
C7 C8 C9 H7 #24 37 37 37 5 -0.567 0.000 0.015
C7 C8 H7 C9 #14 37 37 5 37 0.566 0.000 0.015
C9 C8 H7 C7 #12 37 37 5 37 -0.566 0.000 0.015
C8 C9 C10 H8 #25 37 37 37 5 -0.576 0.000 0.015
C8 C9 H8 C10 #15 37 37 5 37 0.574 0.000 0.015
C10 C9 H8 C8 #13 37 37 5 37 -0.575 0.000 0.015
C5 C10 C9 H9 #26 37 37 37 5 1.532 0.001 0.015
C5 C10 H9 C9 #14 37 37 5 37 -1.555 0.001 0.015
C9 C10 H9 C5 #10 37 37 5 37 1.513 0.001 0.015
O2 C11 O3 C1 #6 7 3 6 22 -0.691 0.001 0.130
O2 C11 C1 O3 #4 7 3 22 6 0.672 0.001 0.130
O3 C11 C1 O2 #3 6 3 22 7 -0.600 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8529
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C2 #7 C1 #6 N1 12 22 22 10 0 142.066 0.166 0.000 0.000 0.236
CL1 C2 #7 C1 #6 C3 12 22 22 22 0 -108.830 0.216 0.000 0.000 0.236
CL1 C2 #7 C1 #6 C11 12 22 22 3 0 -1.277 0.236 0.000 0.000 0.236
CL1 C2 #7 C3 #8 C1 12 22 22 22 0 112.320 0.227 0.000 0.000 0.236
CL1 C2 #7 C3 #8 H1 12 22 22 5 0 -139.981 0.177 0.000 0.000 0.236
CL1 C2 #7 C3 #8 H2 12 22 22 5 0 4.758 0.232 0.000 0.000 0.236
O1 C4 #9 N1 #5 C1 7 3 10 22 0 -8.893 0.143 0.000 6.000 0.000
O1 C4 #9 N1 #5 H4 7 3 10 28 0 -158.647 0.581 1.435 4.975 -0.454
O1 C4 #9 C5 #10 C6 7 3 37 37 1 25.373 0.414 0.000 2.256 0.000
O1 C4 #9 C5 #10 C10 7 3 37 37 1 -153.558 0.447 0.000 2.256 0.000
O2 C11 #16 O3 #4 C12 7 3 6 1 0 -0.023 -0.253 0.682 7.184 -0.935
O2 C11 #16 C1 #6 N1 7 3 22 10 0 133.186 0.567 0.000 0.400 0.400
O2 C11 #16 C1 #6 C2 7 3 22 22 0 -82.801 0.520 0.000 0.400 0.400
O2 C11 #16 C1 #6 C3 7 3 22 22 0 -15.508 0.366 0.000 0.400 0.400
O3 C11 #16 C1 #6 N1 6 3 22 10 0 -47.533 0.000 0.000 0.000 0.000
O3 C11 #16 C1 #6 C2 6 3 22 22 0 96.479 0.000 0.000 0.000 0.000
O3 C11 #16 C1 #6 C3 6 3 22 22 0 163.773 0.000 0.000 0.000 0.000
N1 C1 #6 C2 #7 C3 10 22 22 22 0 -109.104 0.217 0.000 0.000 0.236
N1 C1 #6 C2 #7 H3 10 22 22 5 0 -1.446 0.236 0.000 0.000 0.236
N1 C1 #6 C3 #8 C2 10 22 22 22 0 105.466 0.203 0.000 0.000 0.236
N1 C1 #6 C3 #8 H1 10 22 22 5 0 -3.256 0.234 0.000 0.000 0.236
N1 C1 #6 C3 #8 H2 10 22 22 5 0 -145.102 0.148 0.000 0.000 0.236
N1 C4 #9 C5 #10 C6 10 3 37 37 1 -152.950 0.517 0.000 2.500 0.000
N1 C4 #9 C5 #10 C10 10 3 37 37 1 28.119 0.555 0.000 2.500 0.000
C1 N1 #5 C4 #9 C5 22 10 3 37 2 169.370 0.204 0.000 6.000 0.000
C1 C2 #7 C3 #8 H1 22 22 22 5 0 107.699 0.212 0.000 0.000 0.236
C1 C2 #7 C3 #8 H2 22 22 22 5 0 -107.562 0.212 0.000 0.000 0.236
C1 C3 #8 C2 #7 H3 22 22 22 5 0 -109.075 0.217 0.000 0.000 0.236
C1 C11 #16 O3 #4 C12 22 3 6 1 0 -179.284 0.001 0.000 5.500 0.000
C2 C1 #6 N1 #5 C4 22 22 10 3 0 135.125 0.000 0.000 0.000 0.000
C2 C1 #6 N1 #5 H4 22 22 10 28 0 -74.578 0.000 0.000 0.000 0.000
C2 C1 #6 C3 #8 H1 22 22 22 5 0 -108.722 0.216 0.000 0.000 0.236
C2 C1 #6 C3 #8 H2 22 22 22 5 0 109.432 0.218 0.000 0.000 0.236
C2 C3 #8 C1 #6 C11 22 22 22 3 0 -107.114 0.210 0.000 0.000 0.236
C3 C1 #6 N1 #5 C4 22 22 10 3 0 67.906 0.000 0.000 0.000 0.000
C3 C1 #6 N1 #5 H4 22 22 10 28 0 -141.797 0.000 0.000 0.000 0.000
C3 C1 #6 C2 #7 H3 22 22 22 5 0 107.658 0.212 0.000 0.000 0.236
C3 C2 #7 C1 #6 C11 22 22 22 3 0 107.553 0.212 0.000 0.000 0.236
C4 N1 #5 C1 #6 C11 3 10 22 3 0 -80.493 0.000 0.000 0.000 0.000
C4 C5 #10 C6 #11 C7 3 37 37 37 0 179.833 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H5 3 37 37 5 0 -0.092 0.000 0.000 7.000 0.000
C4 C5 #10 C10 #15 C9 3 37 37 37 0 -179.918 0.000 0.000 7.000 0.000
C4 C5 #10 C10 #15 H9 3 37 37 5 0 1.876 0.008 0.000 7.000 0.000
C5 C4 #9 N1 #5 H4 37 3 10 28 2 19.616 0.676 0.000 6.000 0.000
C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.443 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 C8 37 37 37 37 0 -0.356 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 H8 37 37 37 5 0 -179.691 0.000 0.000 7.000 0.000
C6 C5 #10 C10 #15 C9 37 37 37 37 0 1.165 0.003 0.000 7.000 0.000
C6 C5 #10 C10 #15 H9 37 37 37 5 0 -177.041 0.019 0.000 7.000 0.000
C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.374 0.000 0.000 7.000 0.000
C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 C10 37 37 37 37 0 -1.210 0.003 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.417 0.000 0.000 7.000 0.000
C7 C8 #13 C9 #14 H8 37 37 37 5 0 178.920 0.002 0.000 7.000 0.000
C8 C7 #12 C6 #11 H5 37 37 37 5 0 -179.633 0.000 0.000 7.000 0.000
C8 C9 #14 C10 #15 H9 37 37 37 5 0 177.897 0.009 0.000 7.000 0.000
C9 C8 #13 C7 #12 H6 37 37 37 5 0 -179.347 0.001 0.000 7.000 0.000
C10 C5 #10 C6 #11 H5 37 37 37 5 0 178.866 0.003 0.000 7.000 0.000
C10 C9 #14 C8 #13 H7 37 37 37 5 0 -179.762 0.000 0.000 7.000 0.000
C11 O3 #4 C12 #17 H10 3 6 1 5 0 61.543 0.422 0.572 0.000 -0.304
C11 O3 #4 C12 #17 H11 3 6 1 5 0 179.994 0.000 0.572 0.000 -0.304
C11 O3 #4 C12 #17 H12 3 6 1 5 0 -61.545 0.422 0.572 0.000 -0.304
C11 C1 #6 N1 #5 H4 3 22 10 28 0 69.804 0.000 0.000 0.000 0.000
C11 C1 #6 C2 #7 H3 3 22 22 5 0 -144.789 0.150 0.000 0.000 0.236
C11 C1 #6 C3 #8 H1 3 22 22 5 0 144.165 0.153 0.000 0.000 0.236
C11 C1 #6 C3 #8 H2 3 22 22 5 0 2.319 0.235 0.000 0.000 0.236
H1 C3 #8 C2 #7 H3 5 22 22 5 0 -1.377 0.236 0.000 0.000 0.236
H2 C3 #8 C2 #7 H3 5 22 22 5 0 143.363 0.158 0.000 0.000 0.236
H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.089 0.000 0.000 7.000 0.000
H6 C7 #12 C8 #13 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H7 C8 #13 C9 #14 H8 5 37 37 5 0 -0.425 0.000 0.000 7.000 0.000
H8 C9 #14 C10 #15 H9 5 37 37 5 0 -1.438 0.004 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 10.5730
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.499 24.700 54.198 -29.498 -1.785 5.583
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 CL1 #1 3.548 -0.082 0.352 -0.433 11.956 3.845 0.128
O2 #3 O1 #2 3.840 -0.060 0.022 -0.082 27.738 3.493 0.076
O3 #4 CL1 #1 3.722 -0.124 0.214 -0.338 8.605 3.866 0.132
N1 #5 CL1 #1 4.070 -0.137 0.110 -0.247 7.955 3.995 0.139
N1 #5 O2 #3 3.535 -0.062 0.132 -0.194 22.930 3.717 0.070
N1 #5 O3 #4 2.815 1.066 1.965 -0.900 21.645 3.742 0.071
C1 #6 O1 #2 2.821 1.076 1.943 -0.867 -7.368 3.776 0.066
C2 #7 O1 #2 4.078 -0.055 0.024 -0.079 -5.837 3.776 0.066
C2 #7 O2 #3 3.299 0.032 0.349 -0.316 -5.397 3.776 0.066
C2 #7 O3 #4 3.338 0.021 0.333 -0.312 -4.024 3.799 0.067
C3 #8 O1 #2 3.167 0.148 0.560 -0.412 11.768 3.776 0.066
C3 #8 O2 #3 2.936 0.616 1.286 -0.670 9.507 3.776 0.066
C3 #8 O3 #4 3.753 -0.067 0.078 -0.145 5.631 3.799 0.067
C4 #9 O2 #3 4.032 -0.057 0.028 -0.085 -25.218 3.776 0.066
C4 #9 O3 #4 3.652 -0.063 0.111 -0.174 -20.975 3.799 0.067
C4 #9 C2 #7 3.700 -0.048 0.172 -0.220 4.597 3.984 0.068
C4 #9 C3 #8 3.232 0.314 0.842 -0.528 -8.254 3.984 0.068
C5 #10 C1 #6 3.798 -0.046 0.172 -0.219 0.831 4.095 0.067
C5 #10 C3 #8 4.651 -0.045 0.013 -0.058 -1.218 4.095 0.067
C6 #11 O1 #2 2.822 1.555 2.568 -1.013 7.415 3.916 0.061
C6 #11 N1 #5 3.663 -0.022 0.242 -0.264 5.826 4.055 0.068
C7 #12 O1 #2 4.204 -0.052 0.024 -0.076 6.675 3.916 0.061
C7 #12 C4 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067
C8 #13 C4 #9 4.285 -0.062 0.037 -0.099 -6.248 4.095 0.067
C8 #13 C5 #10 2.797 3.932 5.775 -1.843 -1.131 4.193 0.068
C9 #14 N1 #5 4.278 -0.062 0.034 -0.096 6.664 4.055 0.068
C9 #14 C4 #9 3.803 -0.047 0.170 -0.217 -5.273 4.095 0.067
C9 #14 C6 #11 2.792 4.005 5.871 -1.866 1.972 4.193 0.068
C10 #15 O1 #2 3.593 -0.034 0.179 -0.214 5.846 3.916 0.061
C10 #15 N1 #5 2.903 1.873 3.052 -1.179 7.326 4.055 0.068
C10 #15 C1 #6 4.364 -0.059 0.029 -0.088 -1.681 4.095 0.067
C10 #15 C7 #12 2.796 3.948 5.796 -1.848 1.969 4.193 0.068
C11 #16 CL1 #1 3.153 1.200 2.556 -1.357 -12.724 4.038 0.136
C11 #16 O1 #2 3.424 -0.026 0.223 -0.248 -39.228 3.776 0.066
C11 #16 C4 #9 3.258 0.269 0.770 -0.501 29.480 3.984 0.068
C11 #16 C5 #10 4.492 -0.053 0.020 -0.073 4.538 4.095 0.067
C12 #17 CL1 #1 4.606 -0.088 0.023 -0.111 -4.539 4.017 0.136
C12 #17 O2 #3 2.664 1.978 3.182 -1.205 -14.644 3.747 0.067
C12 #17 N1 #5 4.182 -0.061 0.030 -0.091 -12.722 3.914 0.070
C12 #17 C1 #6 3.673 -0.047 0.175 -0.222 2.791 3.961 0.068
H1 #18 CL1 #1 3.695 -0.053 0.056 -0.108 -1.512 3.713 0.053
H1 #18 O1 #2 2.958 -0.011 0.131 -0.142 -6.293 3.280 0.036
H1 #18 N1 #5 2.758 0.299 0.612 -0.313 -5.136 3.563 0.030
H1 #18 C4 #9 3.109 0.035 0.186 -0.151 5.717 3.633 0.027
H1 #18 C11 #16 3.503 -0.026 0.044 -0.070 5.047 3.633 0.027
H2 #19 CL1 #1 2.941 0.370 0.847 -0.477 -1.893 3.713 0.053
H2 #19 O2 #3 2.629 0.208 0.511 -0.304 -7.064 3.280 0.036
H2 #19 N1 #5 3.475 -0.029 0.041 -0.070 -4.091 3.563 0.030
H2 #19 C11 #16 2.768 0.345 0.665 -0.319 6.363 3.633 0.027
H3 #20 N1 #5 2.725 0.356 0.694 -0.338 -5.197 3.563 0.030
H3 #20 C4 #9 3.905 -0.023 0.011 -0.034 4.565 3.633 0.027
H3 #20 C11 #16 3.506 -0.026 0.043 -0.069 5.043 3.633 0.027
H3 #20 H1 #18 2.512 0.039 0.167 -0.128 0.972 2.970 0.022
H3 #20 H2 #19 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022
H4 #21 C2 #7 2.948 -0.004 0.133 -0.136 3.912 3.299 0.033
H4 #21 C3 #8 3.388 -0.032 0.023 -0.055 -5.360 3.299 0.033
H4 #21 C5 #10 2.567 0.453 0.842 -0.389 3.035 3.403 0.031
H4 #21 C10 #15 2.631 0.320 0.652 -0.332 -6.873 3.403 0.031
H4 #21 C11 #16 2.874 0.019 0.179 -0.161 22.689 3.299 0.033
H4 #21 H3 #20 2.955 -0.019 0.010 -0.029 4.089 2.792 0.021
H5 #22 O1 #2 2.551 0.339 0.708 -0.369 -10.916 3.280 0.036
H5 #22 C4 #9 2.680 0.529 0.922 -0.393 7.442 3.633 0.027
H5 #22 C8 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H5 #22 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H6 #23 C5 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H6 #23 C9 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #23 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H6 #23 H5 #22 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H7 #24 C5 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025
H7 #24 C6 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H7 #24 C10 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H7 #24 H6 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #25 C5 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H8 #25 C6 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #25 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #25 H7 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H9 #26 N1 #5 2.657 0.498 0.895 -0.397 -10.653 3.563 0.030
H9 #26 C4 #9 2.777 0.330 0.643 -0.313 7.186 3.633 0.027
H9 #26 C6 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H9 #26 C7 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H9 #26 C8 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #26 H4 #21 2.250 0.110 0.281 -0.171 8.011 2.792 0.021
H9 #26 H8 #25 2.463 0.063 0.209 -0.145 2.230 2.970 0.022
H10 #27 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036
H10 #27 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027
H11 #28 C11 #16 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H12 #29 O2 #3 2.661 0.168 0.449 -0.282 0.000 3.280 0.036
H12 #29 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5- 981051407
New Structure Name/Conformational Index: CINVIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR O2 #2 OR O3 #3 O2N O4 #4 O2N
O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N
N1 #9 NO2 N2 #10 NO2 N3 #11 NO2 C1 #12 C=OR
C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 C=C
C6 #17 C=C C7 #18 CR3R C8 #19 CR3R C9 #20 CR3R
C10 #21 CR H2 #22 HOR H3 #23 HC H5 #24 HC
H7 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC
H92 #29 HC H101 #30 HC H102 #31 HC H103 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32
O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32
N1 #9 45 N2 #10 45 N3 #11 45 C1 #12 3
C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 2
C6 #17 2 C7 #18 22 C8 #19 22 C9 #20 22
C10 #21 1 H2 #22 21 H3 #23 5 H5 #24 5
H7 #25 5 H81 #26 5 H82 #27 5 H91 #28 5
H92 #29 5 H101 #30 5 H102 #31 5 H103 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 C1 #12 0.000
C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000
C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000
C10 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H7 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.680 O3 #3 -0.520 O4 #4 -0.520
O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520
N1 #9 0.800 N2 #10 0.800 N3 #11 0.836 C1 #12 0.495
C2 #13 0.341 C3 #14 0.240 C4 #15 0.473 C5 #16 -0.288
C6 #17 0.219 C7 #18 -0.195 C8 #19 -0.200 C9 #20 -0.200
C10 #21 0.000 H2 #22 0.400 H3 #23 0.000 H5 #24 0.150
H7 #25 0.100 H81 #26 0.100 H82 #27 0.100 H91 #28 0.100
H92 #29 0.100 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 38.90986
Bond Stretching 6.60848
Angle Bending 10.94865
Out-of-Plane Bending 0.22342
Stretch-Bend 1.66646
Bond Torsion
Rotatable Bonds 5.90828
Ring Bonds 6.19622
Total Torsion 12.10450
Nonbonded
vdW Repulsion 88.34156
vdW Attraction -52.27324
Net vdW 36.06832
Electrostatic -28.70996
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #12 7 3 0 1.228 1.222 0.006 0.037 12.950
O2 #2 C2 #13 6 1 0 1.432 1.418 0.014 0.069 5.047
O2 #2 H2 #22 6 21 0 0.982 0.972 0.010 0.059 7.794
O3 #3 N1 #9 32 45 0 1.236 1.233 0.003 0.006 9.420
O4 #4 N1 #9 32 45 0 1.234 1.233 0.001 0.001 9.420
O5 #5 N2 #10 32 45 0 1.238 1.233 0.005 0.015 9.420
O6 #6 N2 #10 32 45 0 1.236 1.233 0.003 0.007 9.420
O7 #7 N3 #11 32 45 0 1.236 1.233 0.003 0.008 9.420
O8 #8 N3 #11 32 45 0 1.236 1.233 0.003 0.007 9.420
N1 #9 C3 #14 45 1 0 1.520 1.480 0.040 0.411 3.844
N2 #10 C4 #15 45 1 0 1.564 1.480 0.084 1.657 3.844
N3 #11 C6 #17 45 2 0 1.438 1.430 0.008 0.021 4.725
C1 #12 C2 #13 3 1 0 1.539 1.492 0.047 0.609 4.190
C1 #12 C6 #17 3 2 1 1.476 1.468 0.008 0.019 4.565
C2 #13 C3 #14 1 1 0 1.544 1.508 0.036 0.367 4.258
C2 #13 C10 #21 1 1 0 1.534 1.508 0.026 0.195 4.258
C3 #14 C4 #15 1 1 0 1.558 1.508 0.050 0.683 4.258
C3 #14 H3 #23 1 5 0 1.099 1.093 0.006 0.012 4.766
C4 #15 C5 #16 1 2 0 1.532 1.482 0.050 0.751 4.539
C4 #15 C7 #18 1 22 0 1.551 1.482 0.069 1.290 4.286
C5 #16 C6 #17 2 2 0 1.344 1.333 0.011 0.086 9.505
C5 #16 H5 #24 2 5 0 1.092 1.083 0.009 0.030 5.170
C7 #18 C8 #19 22 22 0 1.518 1.499 0.019 0.104 3.969
C7 #18 C9 #20 22 22 0 1.519 1.499 0.020 0.105 3.969
C7 #18 H7 #25 22 5 0 1.090 1.082 0.008 0.025 5.191
C8 #19 C9 #20 22 22 0 1.499 1.499 0.000 0.000 3.969
C8 #19 H81 #26 22 5 0 1.085 1.082 0.003 0.004 5.191
C8 #19 H82 #27 22 5 0 1.087 1.082 0.005 0.008 5.191
C9 #20 H91 #28 22 5 0 1.087 1.082 0.005 0.009 5.191
C9 #20 H92 #29 22 5 0 1.084 1.082 0.002 0.002 5.191
C10 #21 H101 #30 1 5 0 1.097 1.093 0.004 0.007 4.766
C10 #21 H102 #31 1 5 0 1.091 1.093 -0.002 0.002 4.766
C10 #21 H103 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 6.6085
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O2 #2 H2 1 6 21 0 107.665 106.503 1.162 0.023 0.793
O3 N1 #9 O4 32 45 32 0 125.766 128.036 -2.270 0.168 1.467
O3 N1 #9 C3 32 45 1 0 117.008 118.182 -1.174 0.038 1.260
O4 N1 #9 C3 32 45 1 0 117.209 118.182 -0.973 0.026 1.260
O5 N2 #10 O6 32 45 32 0 125.386 128.036 -2.650 0.230 1.467
O5 N2 #10 C4 32 45 1 0 116.207 118.182 -1.975 0.109 1.260
O6 N2 #10 C4 32 45 1 0 118.387 118.182 0.205 0.001 1.260
O7 N3 #11 O8 32 45 32 0 125.949 128.036 -2.087 0.142 1.467
O7 N3 #11 C6 32 45 2 0 117.384 118.082 -0.698 0.014 1.294
O8 N3 #11 C6 32 45 2 0 116.500 118.082 -1.582 0.072 1.294
O1 C1 #12 C2 7 3 1 0 120.134 124.410 -4.276 0.387 0.938
O1 C1 #12 C6 7 3 2 1 123.356 122.623 0.733 0.011 0.936
C2 C1 #12 C6 1 3 2 1 116.502 116.853 -0.351 0.003 1.106
O2 C2 #13 C1 6 1 3 0 110.498 104.112 6.386 0.451 0.528
O2 C2 #13 C3 6 1 1 0 109.512 108.133 1.379 0.041 0.992
O2 C2 #13 C10 6 1 1 0 104.498 108.133 -3.635 0.295 0.992
C1 C2 #13 C3 3 1 1 0 111.778 107.517 4.261 0.300 0.777
C1 C2 #13 C10 3 1 1 0 107.460 107.517 -0.057 0.000 0.777
C3 C2 #13 C10 1 1 1 0 112.847 109.608 3.239 0.191 0.851
N1 C3 #14 C2 45 1 1 0 106.837 105.028 1.809 0.085 1.197
N1 C3 #14 C4 45 1 1 0 110.087 105.028 5.059 0.648 1.197
N1 C3 #14 H3 45 1 5 0 104.296 105.197 -0.901 0.013 0.741
C2 C3 #14 C4 1 1 1 0 113.977 109.608 4.369 0.345 0.851
C2 C3 #14 H3 1 1 5 0 109.680 110.549 -0.869 0.011 0.636
C4 C3 #14 H3 1 1 5 0 111.423 110.549 0.874 0.011 0.636
N2 C4 #15 C3 45 1 1 0 107.593 105.028 2.565 0.170 1.197
N2 C4 #15 C5 45 1 2 0 109.549 103.978 5.571 0.806 1.232
N2 C4 #15 C7 45 1 22 0 104.496 106.181 -1.685 0.074 1.182
C3 C4 #15 C5 1 1 2 0 112.239 109.445 2.794 0.123 0.736
C3 C4 #15 C7 1 1 22 0 110.166 110.125 0.041 0.000 1.001
C5 C4 #15 C7 2 1 22 0 112.401 114.020 -1.619 0.055 0.942
C4 C5 #16 C6 1 2 2 0 123.456 122.141 1.315 0.025 0.672
C4 C5 #16 H5 1 2 5 0 116.993 120.108 -3.115 0.097 0.446
C6 C5 #16 H5 2 2 5 0 119.543 121.004 -1.461 0.025 0.535
N3 C6 #17 C1 45 2 3 1 118.422 112.401 6.021 0.820 1.077
N3 C6 #17 C5 45 2 2 0 117.988 109.231 8.757 1.884 1.194
C1 C6 #17 C5 3 2 2 1 123.466 111.297 12.169 1.619 0.545
C4 C7 #18 C8 1 22 22 0 120.978 118.246 2.732 0.140 0.871
C4 C7 #18 C9 1 22 22 0 124.720 118.246 6.474 0.764 0.871
C4 C7 #18 H7 1 22 5 0 111.501 111.788 -0.287 0.001 0.604
C8 C7 #18 C9 22 22 22 3 59.141 60.000 -0.859 0.003 0.171
C8 C7 #18 H7 22 22 5 0 114.213 117.875 -3.662 0.176 0.583
C9 C7 #18 H7 22 22 5 0 116.767 117.875 -1.108 0.016 0.583
C7 C8 #19 C9 22 22 22 3 60.432 60.000 0.432 0.001 0.171
C7 C8 #19 H81 22 22 5 0 120.319 117.875 2.444 0.075 0.583
C7 C8 #19 H82 22 22 5 0 117.866 117.875 -0.009 0.000 0.583
C9 C8 #19 H81 22 22 5 0 117.926 117.875 0.051 0.000 0.583
C9 C8 #19 H82 22 22 5 0 117.887 117.875 0.012 0.000 0.583
H81 C8 #19 H82 5 22 5 0 112.933 114.938 -2.005 0.022 0.242
C7 C9 #20 C8 22 22 22 3 60.427 60.000 0.427 0.001 0.171
C7 C9 #20 H91 22 22 5 0 117.957 117.875 0.082 0.000 0.583
C7 C9 #20 H92 22 22 5 0 121.707 117.875 3.832 0.183 0.583
C8 C9 #20 H91 22 22 5 0 117.301 117.875 -0.574 0.004 0.583
C8 C9 #20 H92 22 22 5 0 116.941 117.875 -0.934 0.011 0.583
H91 C9 #20 H92 5 22 5 0 112.842 114.938 -2.096 0.024 0.242
C2 C10 #21 H101 1 1 5 0 110.576 110.549 0.027 0.000 0.636
C2 C10 #21 H102 1 1 5 0 112.969 110.549 2.420 0.080 0.636
C2 C10 #21 H103 1 1 5 0 111.033 110.549 0.484 0.003 0.636
H101 C10 #21 H102 5 1 5 0 106.589 108.836 -2.247 0.058 0.516
H101 C10 #21 H103 5 1 5 0 106.322 108.836 -2.514 0.073 0.516
H102 C10 #21 H103 5 1 5 0 109.044 108.836 0.208 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 10.9486
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O2 #2 H2 1 6 21 0 107.665 1.162 0.014 0.010 0.256
H2 O2 #2 C2 21 6 1 0 107.665 1.162 0.010 0.004 0.143
O3 N1 #9 O4 32 45 32 0 125.766 -2.270 0.003 -0.005 0.300
O4 N1 #9 O3 32 45 32 0 125.766 -2.270 0.001 -0.002 0.300
O3 N1 #9 C3 32 45 1 0 117.008 -1.174 0.003 -0.003 0.300
C3 N1 #9 O3 1 45 32 0 117.008 -1.174 0.040 -0.035 0.300
O4 N1 #9 C3 32 45 1 0 117.209 -0.973 0.001 -0.001 0.300
C3 N1 #9 O4 1 45 32 0 117.209 -0.973 0.040 -0.029 0.300
O5 N2 #10 O6 32 45 32 0 125.386 -2.650 0.005 -0.010 0.300
O6 N2 #10 O5 32 45 32 0 125.386 -2.650 0.003 -0.006 0.300
O5 N2 #10 C4 32 45 1 0 116.207 -1.975 0.005 -0.007 0.300
C4 N2 #10 O5 1 45 32 0 116.207 -1.975 0.084 -0.125 0.300
O6 N2 #10 C4 32 45 1 0 118.387 0.205 0.003 0.000 0.300
C4 N2 #10 O6 1 45 32 0 118.387 0.205 0.084 0.013 0.300
O7 N3 #11 O8 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300
O8 N3 #11 O7 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300
O7 N3 #11 C6 32 45 2 0 117.384 -0.698 0.003 -0.002 0.300
C6 N3 #11 O7 2 45 32 0 117.384 -0.698 0.008 -0.004 0.300
O8 N3 #11 C6 32 45 2 0 116.500 -1.582 0.003 -0.004 0.300
C6 N3 #11 O8 2 45 32 0 116.500 -1.582 0.008 -0.010 0.300
O1 C1 #12 C2 7 3 1 0 120.134 -4.276 0.006 -0.058 0.856
C2 C1 #12 O1 1 3 7 0 120.134 -4.276 0.047 -0.078 0.154
O1 C1 #12 C6 7 3 2 1 123.356 0.733 0.006 0.009 0.794
C6 C1 #12 O1 2 3 7 1 123.356 0.733 0.008 0.003 0.214
C2 C1 #12 C6 1 3 2 2 116.502 -0.351 0.047 -0.010 0.246
C6 C1 #12 C2 2 3 1 2 116.502 -0.351 0.008 -0.003 0.409
O2 C2 #13 C1 6 1 3 0 110.498 6.386 0.014 0.102 0.456
C1 C2 #13 O2 3 1 6 0 110.498 6.386 0.047 -0.027 -0.036
O2 C2 #13 C3 6 1 1 0 109.512 1.379 0.014 0.020 0.417
C3 C2 #13 O2 1 1 6 0 109.512 1.379 0.036 0.021 0.173
O2 C2 #13 C10 6 1 1 0 104.498 -3.635 0.014 -0.053 0.417
C10 C2 #13 O2 1 1 6 0 104.498 -3.635 0.026 -0.041 0.173
C1 C2 #13 C3 3 1 1 0 111.778 4.261 0.047 0.046 0.092
C3 C2 #13 C1 1 1 3 0 111.778 4.261 0.036 0.081 0.211
C1 C2 #13 C10 3 1 1 0 107.460 -0.057 0.047 -0.001 0.092
C10 C2 #13 C1 1 1 3 0 107.460 -0.057 0.026 -0.001 0.211
C3 C2 #13 C10 1 1 1 0 112.847 3.239 0.036 0.060 0.206
C10 C2 #13 C3 1 1 1 0 112.847 3.239 0.026 0.043 0.206
N1 C3 #14 C2 45 1 1 0 106.837 1.809 0.040 0.055 0.300
C2 C3 #14 N1 1 1 45 0 106.837 1.809 0.036 0.049 0.300
N1 C3 #14 C4 45 1 1 0 110.087 5.059 0.040 0.153 0.300
C4 C3 #14 N1 1 1 45 0 110.087 5.059 0.050 0.189 0.300
N1 C3 #14 H3 45 1 5 0 104.296 -0.901 0.040 -0.027 0.300
H3 C3 #14 N1 5 1 45 0 104.296 -0.901 0.006 -0.001 0.100
C2 C3 #14 C4 1 1 1 0 113.977 4.369 0.036 0.081 0.206
C4 C3 #14 C2 1 1 1 0 113.977 4.369 0.050 0.112 0.206
C2 C3 #14 H3 1 1 5 0 109.680 -0.869 0.036 -0.018 0.227
H3 C3 #14 C2 5 1 1 0 109.680 -0.869 0.006 -0.001 0.070
C4 C3 #14 H3 1 1 5 0 111.423 0.874 0.050 0.025 0.227
H3 C3 #14 C4 5 1 1 0 111.423 0.874 0.006 0.001 0.070
N2 C4 #15 C3 45 1 1 0 107.593 2.565 0.084 0.162 0.300
C3 C4 #15 N2 1 1 45 0 107.593 2.565 0.050 0.096 0.300
N2 C4 #15 C5 45 1 2 0 109.549 5.571 0.084 0.353 0.300
C5 C4 #15 N2 2 1 45 0 109.549 5.571 0.050 0.212 0.300
N2 C4 #15 C7 45 1 22 0 104.496 -1.685 0.084 -0.107 0.300
C7 C4 #15 N2 22 1 45 0 104.496 -1.685 0.069 -0.088 0.300
C3 C4 #15 C5 1 1 2 0 112.239 2.794 0.050 0.047 0.136
C5 C4 #15 C3 2 1 1 0 112.239 2.794 0.050 0.070 0.197
C3 C4 #15 C7 1 1 22 0 110.166 0.041 0.050 0.002 0.300
C7 C4 #15 C3 22 1 1 0 110.166 0.041 0.069 0.002 0.300
C5 C4 #15 C7 2 1 22 0 112.401 -1.619 0.050 -0.062 0.300
C7 C4 #15 C5 22 1 2 0 112.401 -1.619 0.069 -0.084 0.300
C4 C5 #16 C6 1 2 2 0 123.456 1.315 0.050 0.034 0.203
C6 C5 #16 C4 2 2 1 0 123.456 1.315 0.011 0.008 0.207
C4 C5 #16 H5 1 2 5 0 116.993 -3.115 0.050 -0.085 0.215
H5 C5 #16 C4 5 2 1 0 116.993 -3.115 0.009 -0.009 0.128
C6 C5 #16 H5 2 2 5 0 119.543 -1.461 0.011 -0.009 0.207
H5 C5 #16 C6 5 2 2 0 119.543 -1.461 0.009 -0.005 0.157
N3 C6 #17 C1 45 2 3 1 118.422 6.021 0.008 0.036 0.300
C1 C6 #17 N3 3 2 45 1 118.422 6.021 0.008 0.035 0.300
N3 C6 #17 C5 45 2 2 0 117.988 8.757 0.008 0.053 0.300
C5 C6 #17 N3 2 2 45 0 117.988 8.757 0.011 0.075 0.300
C1 C6 #17 C5 3 2 2 2 123.466 12.169 0.008 0.026 0.112
C5 C6 #17 C1 2 2 3 2 123.466 12.169 0.011 0.054 0.155
C4 C7 #18 C8 1 22 22 0 120.978 2.732 0.069 0.095 0.199
C8 C7 #18 C4 22 22 1 0 120.978 2.732 0.019 0.005 0.039
C4 C7 #18 C9 1 22 22 0 124.720 6.474 0.069 0.224 0.199
C9 C7 #18 C4 22 22 1 0 124.720 6.474 0.020 0.012 0.039
C4 C7 #18 H7 1 22 5 0 111.501 -0.287 0.069 -0.003 0.067
H7 C7 #18 C4 5 22 1 0 111.501 -0.287 0.008 -0.001 0.174
C8 C7 #18 H7 22 22 5 0 114.213 -3.662 0.019 -0.019 0.108
H7 C7 #18 C8 5 22 22 0 114.213 -3.662 0.008 -0.014 0.181
C9 C7 #18 H7 22 22 5 0 116.767 -1.108 0.020 -0.006 0.108
H7 C7 #18 C9 5 22 22 0 116.767 -1.108 0.008 -0.004 0.181
C7 C8 #19 H81 22 22 5 0 120.319 2.444 0.019 0.013 0.108
H81 C8 #19 C7 5 22 22 0 120.319 2.444 0.003 0.004 0.181
C7 C8 #19 H82 22 22 5 0 117.866 -0.009 0.019 0.000 0.108
H82 C8 #19 C7 5 22 22 0 117.866 -0.009 0.005 0.000 0.181
C9 C8 #19 H81 22 22 5 0 117.926 0.051 0.000 0.000 0.108
H81 C8 #19 C9 5 22 22 0 117.926 0.051 0.003 0.000 0.181
C9 C8 #19 H82 22 22 5 0 117.887 0.012 0.000 0.000 0.108
H82 C8 #19 C9 5 22 22 0 117.887 0.012 0.005 0.000 0.181
H81 C8 #19 H82 5 22 5 0 112.933 -2.005 0.003 -0.004 0.254
H82 C8 #19 H81 5 22 5 0 112.933 -2.005 0.005 -0.006 0.254
C7 C9 #20 H91 22 22 5 0 117.957 0.082 0.020 0.000 0.108
H91 C9 #20 C7 5 22 22 0 117.957 0.082 0.005 0.000 0.181
C7 C9 #20 H92 22 22 5 0 121.707 3.832 0.020 0.020 0.108
H92 C9 #20 C7 5 22 22 0 121.707 3.832 0.002 0.004 0.181
C8 C9 #20 H91 22 22 5 0 117.301 -0.574 0.000 0.000 0.108
H91 C9 #20 C8 5 22 22 0 117.301 -0.574 0.005 -0.001 0.181
C8 C9 #20 H92 22 22 5 0 116.941 -0.934 0.000 0.000 0.108
H92 C9 #20 C8 5 22 22 0 116.941 -0.934 0.002 -0.001 0.181
H91 C9 #20 H92 5 22 5 0 112.842 -2.096 0.005 -0.007 0.254
H92 C9 #20 H91 5 22 5 0 112.842 -2.096 0.002 -0.003 0.254
C2 C10 #21 H101 1 1 5 0 110.576 0.027 0.026 0.000 0.227
H101 C10 #21 C2 5 1 1 0 110.576 0.027 0.004 0.000 0.070
C2 C10 #21 H102 1 1 5 0 112.969 2.420 0.026 0.036 0.227
H102 C10 #21 C2 5 1 1 0 112.969 2.420 -0.002 -0.001 0.070
C2 C10 #21 H103 1 1 5 0 111.033 0.484 0.026 0.007 0.227
H103 C10 #21 C2 5 1 1 0 111.033 0.484 0.003 0.000 0.070
H101 C10 #21 H102 5 1 5 0 106.589 -2.247 0.004 -0.003 0.115
H102 C10 #21 H101 5 1 5 0 106.589 -2.247 -0.002 0.001 0.115
H101 C10 #21 H103 5 1 5 0 106.322 -2.514 0.004 -0.003 0.115
H103 C10 #21 H101 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115
H102 C10 #21 H103 5 1 5 0 109.044 0.208 -0.002 0.000 0.115
H103 C10 #21 H102 5 1 5 0 109.044 0.208 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.6665
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 N1 O4 C3 #14 32 45 32 1 -1.379 0.006 0.150
O3 N1 C3 O4 #4 32 45 1 32 1.255 0.005 0.150
O4 N1 C3 O3 #3 32 45 1 32 -1.258 0.005 0.150
O5 N2 O6 C4 #15 32 45 32 1 1.477 0.007 0.150
O5 N2 C4 O6 #6 32 45 1 32 -1.342 0.006 0.150
O6 N2 C4 O5 #5 32 45 1 32 1.369 0.006 0.150
O7 N3 O8 C6 #17 32 45 32 2 4.329 0.062 0.150
O7 N3 C6 O8 #8 32 45 2 32 -3.946 0.051 0.150
O8 N3 C6 O7 #7 32 45 2 32 3.915 0.050 0.150
O1 C1 C2 C6 #17 7 3 1 2 0.902 0.002 0.138
O1 C1 C6 C2 #13 7 3 2 1 -0.934 0.003 0.138
C2 C1 C6 O1 #1 1 3 2 7 0.871 0.002 0.138
C4 C5 C6 H5 #24 1 2 2 5 -0.913 0.000 0.013
C4 C5 H5 C6 #17 1 2 5 2 0.855 0.000 0.013
C6 C5 H5 C4 #15 2 2 5 1 -0.876 0.000 0.013
N3 C6 C1 C5 #16 45 2 3 2 3.453 0.005 0.020
N3 C6 C5 C1 #12 45 2 2 3 -3.439 0.005 0.020
C1 C6 C5 N3 #11 3 2 2 45 3.641 0.006 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2234
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #12 C2 #13 O2 7 3 1 6 0 23.167 -0.360 -0.395 0.730 -0.139
O1 C1 #12 C2 #13 C3 7 3 1 1 0 145.399 0.319 0.825 0.139 0.325
O1 C1 #12 C2 #13 C10 7 3 1 1 0 -90.271 0.714 0.825 0.139 0.325
O1 C1 #12 C6 #17 N3 7 3 2 45 1 13.869 0.144 0.000 2.500 0.000
O1 C1 #12 C6 #17 C5 7 3 2 2 1 -170.272 0.059 0.362 1.978 0.000
O2 C2 #13 C1 #12 C6 6 1 3 2 2 -157.840 0.176 0.000 0.500 0.350
O2 C2 #13 C3 #14 N1 6 1 1 45 0 51.263 0.015 0.000 0.000 0.300
O2 C2 #13 C3 #14 C4 6 1 1 1 0 173.086 0.038 -0.688 1.757 0.477
O2 C2 #13 C3 #14 H3 6 1 1 5 0 -61.209 0.339 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H101 6 1 1 5 0 -46.382 0.043 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H102 6 1 1 5 0 -165.744 0.092 -0.654 1.072 0.279
O2 C2 #13 C10 #21 H103 6 1 1 5 0 71.390 0.556 -0.654 1.072 0.279
O3 N1 #9 C3 #14 C2 32 45 1 1 0 67.174 0.003 0.000 0.000 0.100
O3 N1 #9 C3 #14 C4 32 45 1 1 0 -57.070 0.001 0.000 0.000 0.100
O3 N1 #9 C3 #14 H3 32 45 1 5 0 -176.709 0.001 0.000 0.000 0.125
O4 N1 #9 C3 #14 C2 32 45 1 1 0 -114.237 0.098 0.000 0.000 0.100
O4 N1 #9 C3 #14 C4 32 45 1 1 0 121.518 0.100 0.000 0.000 0.100
O4 N1 #9 C3 #14 H3 32 45 1 5 0 1.880 0.125 0.000 0.000 0.125
O5 N2 #10 C4 #15 C3 32 45 1 1 0 -55.456 0.001 0.000 0.000 0.100
O5 N2 #10 C4 #15 C5 32 45 1 2 0 -177.727 0.000 0.000 0.000 0.100
O5 N2 #10 C4 #15 C7 32 45 1 22 0 61.643 0.000 0.000 0.000 0.100
O6 N2 #10 C4 #15 C3 32 45 1 1 0 126.070 0.097 0.000 0.000 0.100
O6 N2 #10 C4 #15 C5 32 45 1 2 0 3.799 0.099 0.000 0.000 0.100
O6 N2 #10 C4 #15 C7 32 45 1 22 0 -116.832 0.099 0.000 0.000 0.100
O7 N3 #11 C6 #17 C1 32 45 2 3 2 -128.933 1.089 0.000 1.800 0.000
O7 N3 #11 C6 #17 C5 32 45 2 2 0 54.978 1.483 0.000 2.212 0.000
O8 N3 #11 C6 #17 C1 32 45 2 3 2 55.477 1.222 0.000 1.800 0.000
O8 N3 #11 C6 #17 C5 32 45 2 2 0 -120.612 1.638 0.000 2.212 0.000
N1 C3 #14 C2 #13 C1 45 1 1 3 0 -71.532 0.027 0.000 0.000 0.300
N1 C3 #14 C2 #13 C10 45 1 1 1 0 167.207 0.032 0.000 0.000 0.300
N1 C3 #14 C4 #15 N2 45 1 1 45 0 -39.918 0.076 0.000 0.000 0.300
N1 C3 #14 C4 #15 C5 45 1 1 2 0 80.672 0.080 0.000 0.000 0.300
N1 C3 #14 C4 #15 C7 45 1 1 22 0 -153.258 0.125 0.000 0.000 0.300
N2 C4 #15 C3 #14 C2 45 1 1 1 0 -159.929 0.075 0.000 0.000 0.300
N2 C4 #15 C3 #14 H3 45 1 1 5 0 75.291 0.046 0.000 0.000 0.300
N2 C4 #15 C5 #16 C6 45 1 2 2 0 133.461 -0.573 0.000 0.000 -0.650
N2 C4 #15 C5 #16 H5 45 1 2 5 0 -47.563 0.000 0.000 0.000 0.000
N2 C4 #15 C7 #18 C8 45 1 22 22 0 62.318 0.001 0.000 0.000 0.236
N2 C4 #15 C7 #18 C9 45 1 22 22 0 134.147 0.205 0.000 0.000 0.236
N2 C4 #15 C7 #18 H7 45 1 22 5 0 -76.325 0.041 0.000 0.000 0.236
N3 C6 #17 C1 #12 C2 45 2 3 1 1 -165.088 0.166 0.000 2.500 0.000
N3 C6 #17 C5 #16 C4 45 2 2 1 0 176.342 0.049 0.000 12.000 0.000
N3 C6 #17 C5 #16 H5 45 2 2 5 0 -2.609 0.025 0.000 12.000 0.000
C1 C2 #13 O2 #2 H2 3 1 6 21 0 -31.977 -1.865 -1.652 -1.660 0.283
C1 C2 #13 C3 #14 C4 3 1 1 1 0 50.291 -0.029 0.066 -0.156 0.143
C1 C2 #13 C3 #14 H3 3 1 1 5 0 175.996 0.000 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H101 3 1 1 5 0 71.037 -0.118 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H102 3 1 1 5 0 -48.325 -0.181 -0.256 0.058 0.000
C1 C2 #13 C10 #21 H103 3 1 1 5 0 -171.191 0.000 -0.256 0.058 0.000
C1 C6 #17 C5 #16 C4 3 2 2 1 0 0.465 0.001 0.000 12.000 0.000
C1 C6 #17 C5 #16 H5 3 2 2 5 0 -178.485 0.008 0.000 12.000 0.000
C2 C1 #12 C6 #17 C5 1 3 2 2 1 10.772 -0.717 -0.325 1.553 -0.487
C2 C3 #14 C4 #15 C5 1 1 1 2 0 -39.339 0.069 -0.295 0.438 0.584
C2 C3 #14 C4 #15 C7 1 1 1 22 0 86.731 0.124 0.000 0.000 0.300
C3 C2 #13 O2 #2 H2 1 1 6 21 0 -155.529 0.131 0.000 0.270 0.237
C3 C2 #13 C1 #12 C6 1 1 3 2 2 -35.609 0.294 0.000 0.500 0.350
C3 C2 #13 C10 #21 H101 1 1 1 5 0 -165.283 0.007 0.639 -0.630 0.264
C3 C2 #13 C10 #21 H102 1 1 1 5 0 75.355 -0.149 0.639 -0.630 0.264
C3 C2 #13 C10 #21 H103 1 1 1 5 0 -47.511 0.220 0.639 -0.630 0.264
C3 C4 #15 C5 #16 C6 1 1 2 2 0 14.008 -1.020 -0.494 0.274 -0.630
C3 C4 #15 C5 #16 H5 1 1 2 5 0 -167.017 0.041 0.075 0.000 0.358
C3 C4 #15 C7 #18 C8 1 1 22 22 0 177.629 0.001 0.000 0.000 0.236
C3 C4 #15 C7 #18 C9 1 1 22 22 0 -110.542 0.222 0.000 0.000 0.236
C3 C4 #15 C7 #18 H7 1 1 22 5 0 38.986 0.065 0.000 0.000 0.236
C4 C3 #14 C2 #13 C10 1 1 1 1 0 -70.969 0.704 0.103 0.681 0.332
C4 C7 #18 C8 #19 C9 1 22 22 22 0 114.530 0.231 0.000 0.000 0.236
C4 C7 #18 C8 #19 H81 1 22 22 5 0 7.553 0.227 0.000 0.000 0.236
C4 C7 #18 C8 #19 H82 1 22 22 5 0 -137.511 0.190 0.000 0.000 0.236
C4 C7 #18 C9 #20 C8 1 22 22 22 0 -108.386 0.215 0.000 0.000 0.236
C4 C7 #18 C9 #20 H91 1 22 22 5 0 144.404 0.152 0.000 0.000 0.236
C4 C7 #18 C9 #20 H92 1 22 22 5 0 -3.212 0.234 0.000 0.000 0.236
C5 C4 #15 C3 #14 H3 2 1 1 5 0 -164.119 -0.001 0.321 -0.411 0.144
C5 C4 #15 C7 #18 C8 2 1 22 22 0 -56.393 0.002 0.000 0.000 0.236
C5 C4 #15 C7 #18 C9 2 1 22 22 0 15.436 0.200 0.000 0.000 0.236
C5 C4 #15 C7 #18 H7 2 1 22 5 0 164.964 0.035 0.000 0.000 0.236
C6 C1 #12 C2 #13 C10 2 3 1 1 2 88.721 0.663 0.000 0.500 0.350
C6 C5 #16 C4 #15 C7 2 2 1 22 0 -110.839 -0.613 0.000 0.000 -0.650
C7 C4 #15 C3 #14 H3 22 1 1 5 0 -38.049 0.089 0.000 0.000 0.300
C7 C4 #15 C5 #16 H5 22 1 2 5 0 68.137 0.000 0.000 0.000 0.000
C7 C8 #19 C9 #20 H91 22 22 22 5 0 108.282 0.214 0.000 0.000 0.236
C7 C8 #19 C9 #20 H92 22 22 22 5 0 -112.922 0.228 0.000 0.000 0.236
C7 C9 #20 C8 #19 H81 22 22 22 5 0 110.866 0.223 0.000 0.000 0.236
C7 C9 #20 C8 #19 H82 22 22 22 5 0 -107.924 0.213 0.000 0.000 0.236
C8 C7 #18 C9 #20 H91 22 22 22 5 0 -107.210 0.211 0.000 0.000 0.236
C8 C7 #18 C9 #20 H92 22 22 22 5 0 105.174 0.202 0.000 0.000 0.236
C8 C9 #20 C7 #18 H7 22 22 22 5 0 103.515 0.195 0.000 0.000 0.236
C9 C7 #18 C8 #19 H81 22 22 22 5 0 -106.977 0.210 0.000 0.000 0.236
C9 C7 #18 C8 #19 H82 22 22 22 5 0 107.959 0.213 0.000 0.000 0.236
C9 C8 #19 C7 #18 H7 22 22 22 5 0 -107.852 0.213 0.000 0.000 0.236
C10 C2 #13 O2 #2 H2 1 1 6 21 0 83.333 0.344 0.000 0.270 0.237
C10 C2 #13 C3 #14 H3 1 1 1 5 0 54.736 0.089 0.639 -0.630 0.264
H7 C7 #18 C8 #19 H81 5 22 22 5 0 145.172 0.148 0.000 0.000 0.236
H7 C7 #18 C8 #19 H82 5 22 22 5 0 0.108 0.236 0.000 0.000 0.236
H7 C7 #18 C9 #20 H91 5 22 22 5 0 -3.695 0.234 0.000 0.000 0.236
H7 C7 #18 C9 #20 H92 5 22 22 5 0 -151.311 0.110 0.000 0.000 0.236
H81 C8 #19 C9 #20 H91 5 22 22 5 0 -140.852 0.172 0.000 0.000 0.236
H81 C8 #19 C9 #20 H92 5 22 22 5 0 -2.056 0.235 0.000 0.000 0.236
H82 C8 #19 C9 #20 H91 5 22 22 5 0 0.358 0.236 0.000 0.000 0.236
H82 C8 #19 C9 #20 H92 5 22 22 5 0 139.154 0.181 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 12.1045
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.267 36.068 88.342 -52.273 -28.710 5.908
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.714 0.829 1.659 -0.830 34.920 3.526 0.076
O3 #3 O1 #1 3.520 -0.076 0.087 -0.163 27.567 3.559 0.076
O3 #3 O2 #2 3.287 -0.041 0.230 -0.271 35.189 3.590 0.076
O4 #4 O2 #2 3.223 -0.016 0.292 -0.307 35.874 3.590 0.076
O5 #5 O3 #3 3.662 -0.076 0.066 -0.141 24.189 3.620 0.076
O5 #5 O4 #4 3.154 0.044 0.418 -0.374 28.027 3.620 0.076
O6 #6 O3 #3 3.307 -0.038 0.237 -0.275 26.748 3.620 0.076
O6 #6 O4 #4 4.101 -0.052 0.015 -0.067 21.633 3.620 0.076
O7 #7 O1 #1 3.788 -0.067 0.034 -0.101 25.645 3.559 0.076
O8 #8 O1 #1 2.989 0.166 0.638 -0.472 32.392 3.559 0.076
N1 #9 O1 #1 3.875 -0.066 0.053 -0.119 -38.571 3.805 0.067
N1 #9 O2 #2 2.747 1.840 3.013 -1.173 -48.432 3.827 0.069
N1 #9 O5 #5 3.010 0.604 1.295 -0.690 -45.130 3.850 0.070
N1 #9 O6 #6 3.427 -0.001 0.298 -0.299 -39.725 3.850 0.070
N2 #10 O3 #3 3.056 0.476 1.102 -0.627 -44.468 3.850 0.070
N2 #10 O4 #4 3.342 0.049 0.400 -0.351 -40.710 3.850 0.070
N2 #10 N1 #9 2.741 3.439 5.170 -1.731 57.090 4.028 0.072
N3 #11 O1 #1 2.859 1.021 1.876 -0.855 -40.781 3.805 0.067
N3 #11 O3 #3 4.083 -0.062 0.033 -0.095 -34.909 3.850 0.070
C1 #12 O3 #3 2.866 1.069 1.951 -0.882 -29.290 3.823 0.068
C1 #12 O4 #4 4.179 -0.055 0.021 -0.076 -20.194 3.823 0.068
C1 #12 O7 #7 3.467 -0.027 0.232 -0.258 -18.214 3.823 0.068
C1 #12 O8 #8 2.920 0.829 1.611 -0.782 -21.566 3.823 0.068
C1 #12 N1 #9 3.061 0.846 1.645 -0.799 31.666 4.006 0.070
C1 #12 N2 #10 4.276 -0.061 0.030 -0.091 30.362 4.006 0.070
C2 #13 O3 #3 2.920 0.755 1.510 -0.754 -14.868 3.795 0.069
C2 #13 O4 #4 3.336 0.021 0.341 -0.320 -13.043 3.795 0.069
C2 #13 O5 #5 4.398 -0.042 0.010 -0.052 -13.239 3.795 0.069
C2 #13 O8 #8 4.275 -0.049 0.015 -0.063 -13.616 3.795 0.069
C2 #13 N2 #10 3.902 -0.069 0.091 -0.160 17.187 3.984 0.070
C2 #13 N3 #11 3.869 -0.068 0.101 -0.169 18.109 3.984 0.070
C3 #14 O1 #1 3.624 -0.064 0.101 -0.165 -9.280 3.747 0.067
C3 #14 O5 #5 2.869 0.966 1.811 -0.845 -10.657 3.795 0.069
C3 #14 O6 #6 3.488 -0.041 0.199 -0.239 -8.792 3.795 0.069
C3 #14 N3 #11 4.334 -0.057 0.023 -0.080 15.205 3.984 0.070
C4 #15 O1 #1 4.222 -0.047 0.014 -0.061 -20.974 3.747 0.067
C4 #15 O2 #2 3.835 -0.067 0.055 -0.122 -20.634 3.771 0.068
C4 #15 O3 #3 2.906 0.809 1.586 -0.778 -20.738 3.795 0.069
C4 #15 O4 #4 3.447 -0.029 0.229 -0.258 -17.531 3.795 0.069
C4 #15 O7 #7 4.332 -0.046 0.012 -0.058 -18.654 3.795 0.069
C4 #15 N3 #11 3.833 -0.066 0.114 -0.180 25.374 3.984 0.070
C4 #15 C1 #12 3.003 0.913 1.727 -0.814 19.099 3.961 0.068
C5 #16 O1 #1 3.598 -0.035 0.176 -0.212 11.216 3.916 0.061
C5 #16 O2 #2 4.253 -0.052 0.023 -0.075 15.124 3.936 0.063
C5 #16 O3 #3 3.033 0.741 1.460 -0.719 16.143 3.955 0.064
C5 #16 O4 #4 4.394 -0.048 0.016 -0.065 11.200 3.955 0.064
C5 #16 O5 #5 3.661 -0.043 0.170 -0.213 10.057 3.955 0.064
C5 #16 O6 #6 2.690 3.082 4.629 -1.548 13.624 3.955 0.064
C5 #16 O7 #7 2.842 1.701 2.791 -1.090 12.907 3.955 0.064
C5 #16 O8 #8 3.292 0.175 0.599 -0.424 11.168 3.955 0.064
C5 #16 N1 #9 3.235 0.548 1.207 -0.659 -17.474 4.115 0.069
C5 #16 C2 #13 2.924 1.782 2.918 -1.136 -8.229 4.075 0.067
C6 #17 O2 #2 3.756 -0.057 0.113 -0.170 -9.736 3.936 0.063
C6 #17 O3 #3 3.016 0.802 1.547 -0.745 -12.324 3.955 0.064
C6 #17 O6 #6 3.830 -0.062 0.097 -0.159 -9.737 3.955 0.064
C6 #17 N1 #9 3.432 0.179 0.629 -0.450 16.688 4.115 0.069
C6 #17 N2 #10 3.678 -0.008 0.280 -0.288 11.691 4.115 0.069
C6 #17 C3 #14 2.898 1.979 3.184 -1.205 4.441 4.075 0.067
C7 #18 O3 #3 4.417 -0.043 0.010 -0.053 7.538 3.823 0.068
C7 #18 O5 #5 2.855 1.125 2.030 -0.904 8.694 3.823 0.068
C7 #18 O6 #6 3.371 0.015 0.324 -0.310 7.382 3.823 0.068
C7 #18 N1 #9 3.835 -0.064 0.122 -0.186 -9.998 4.006 0.070
C7 #18 C1 #12 3.992 -0.068 0.066 -0.134 -7.924 3.984 0.068
C7 #18 C2 #13 3.358 0.115 0.512 -0.397 -4.860 3.961 0.068
C7 #18 C6 #17 3.559 0.044 0.378 -0.334 -2.944 4.095 0.067
C8 #19 O5 #5 3.540 -0.046 0.180 -0.226 9.621 3.823 0.068
C8 #19 O6 #6 3.615 -0.058 0.138 -0.197 9.422 3.823 0.068
C8 #19 N2 #10 3.095 0.724 1.469 -0.745 -12.668 4.006 0.070
C8 #19 C3 #14 3.984 -0.068 0.063 -0.131 -2.966 3.961 0.068
C8 #19 C5 #16 3.189 0.615 1.293 -0.678 4.432 4.095 0.067
C8 #19 C6 #17 4.335 -0.060 0.032 -0.092 -3.314 4.095 0.067
C9 #20 O5 #5 4.325 -0.047 0.014 -0.061 7.895 3.823 0.068
C9 #20 N2 #10 3.790 -0.060 0.141 -0.201 -10.374 4.006 0.070
C9 #20 N3 #11 4.639 -0.043 0.010 -0.053 -11.837 4.006 0.070
C9 #20 C1 #12 4.350 -0.055 0.022 -0.076 -7.466 3.984 0.068
C9 #20 C2 #13 3.995 -0.067 0.061 -0.128 -5.598 3.961 0.068
C9 #20 C3 #14 3.701 -0.052 0.159 -0.211 -3.190 3.961 0.068
C9 #20 C5 #16 3.026 1.261 2.209 -0.948 4.667 4.095 0.067
C9 #20 C6 #17 3.795 -0.046 0.174 -0.220 -3.779 4.095 0.067
C10 #21 O1 #1 3.182 0.106 0.491 -0.385 0.000 3.747 0.067
C10 #21 N1 #9 3.845 -0.066 0.110 -0.176 0.000 3.984 0.070
C10 #21 N3 #11 4.426 -0.052 0.018 -0.070 0.000 3.984 0.070
C10 #21 C4 #15 3.225 0.261 0.758 -0.497 0.000 3.938 0.068
C10 #21 C5 #16 3.574 0.024 0.337 -0.312 0.000 4.075 0.067
C10 #21 C6 #17 3.296 0.325 0.853 -0.528 0.000 4.075 0.067
C10 #21 C7 #18 3.272 0.217 0.686 -0.469 0.000 3.961 0.068
C10 #21 C8 #19 4.562 -0.043 0.011 -0.054 0.000 3.961 0.068
C10 #21 C9 #20 3.435 0.050 0.393 -0.343 0.000 3.961 0.068
H2 #22 O1 #1 2.220 -0.008 0.063 -0.071 -33.357 2.443 0.019
H2 #22 N1 #9 3.474 -0.031 0.019 -0.050 30.143 3.321 0.034
H2 #22 C1 #12 2.411 0.706 1.204 -0.498 20.021 3.299 0.033
H2 #22 C3 #14 3.243 -0.033 0.038 -0.071 7.267 3.276 0.033
H2 #22 C10 #21 2.688 0.122 0.361 -0.239 0.000 3.276 0.033
H3 #23 O2 #2 2.696 0.164 0.439 -0.275 0.000 3.325 0.035
H3 #23 O3 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034
H3 #23 O4 #4 2.356 1.226 1.918 -0.692 0.000 3.368 0.034
H3 #23 O5 #5 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H3 #23 N2 #10 2.900 0.200 0.455 -0.254 0.000 3.667 0.028
H3 #23 C1 #12 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027
H3 #23 C5 #16 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025
H3 #23 C6 #17 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H3 #23 C7 #18 2.653 0.598 1.017 -0.419 0.000 3.633 0.027
H3 #23 C9 #20 3.901 -0.023 0.011 -0.034 0.000 3.633 0.027
H3 #23 C10 #21 2.771 0.305 0.611 -0.306 0.000 3.599 0.028
H5 #24 O6 #6 2.530 0.525 0.964 -0.439 -10.038 3.368 0.034
H5 #24 O7 #7 2.670 0.239 0.550 -0.311 -9.523 3.368 0.034
H5 #24 O8 #8 3.503 -0.033 0.021 -0.053 -7.291 3.368 0.034
H5 #24 N2 #10 2.774 0.386 0.724 -0.338 10.582 3.667 0.028
H5 #24 N3 #11 2.578 0.936 1.475 -0.540 11.878 3.667 0.028
H5 #24 C1 #12 3.468 -0.025 0.049 -0.074 5.252 3.633 0.027
H5 #24 C3 #14 3.551 -0.028 0.033 -0.061 2.492 3.599 0.028
H5 #24 C7 #18 2.971 0.109 0.312 -0.203 -2.412 3.633 0.027
H5 #24 C8 #19 3.063 0.054 0.221 -0.167 -3.201 3.633 0.027
H5 #24 C9 #20 3.214 0.004 0.126 -0.122 -3.053 3.633 0.027
H7 #25 O5 #5 2.761 0.130 0.381 -0.251 -6.143 3.368 0.034
H7 #25 N1 #9 3.932 -0.024 0.011 -0.035 6.670 3.667 0.028
H7 #25 N2 #10 2.843 0.272 0.561 -0.289 6.886 3.667 0.028
H7 #25 C2 #13 3.572 -0.028 0.031 -0.059 3.126 3.599 0.028
H7 #25 C3 #14 2.655 0.540 0.941 -0.402 2.211 3.599 0.028
H7 #25 C5 #16 3.498 -0.015 0.068 -0.083 -2.023 3.793 0.025
H7 #25 C10 #21 3.386 -0.023 0.060 -0.084 0.000 3.599 0.028
H7 #25 H3 #23 2.294 0.224 0.454 -0.230 0.000 2.970 0.022
H81 #26 O6 #6 3.199 -0.030 0.066 -0.096 -5.314 3.368 0.034
H81 #26 N2 #10 3.069 0.066 0.243 -0.176 8.516 3.667 0.028
H81 #26 C4 #15 2.895 0.151 0.382 -0.231 4.003 3.599 0.028
H81 #26 C5 #16 3.006 0.171 0.393 -0.222 -3.132 3.793 0.025
H81 #26 H5 #24 2.520 0.036 0.161 -0.126 1.938 2.970 0.022
H81 #26 H7 #25 3.117 -0.020 0.012 -0.031 0.787 2.970 0.022
H82 #27 N2 #10 3.720 -0.027 0.023 -0.050 7.045 3.667 0.028
H82 #27 C4 #15 3.543 -0.028 0.034 -0.062 3.281 3.599 0.028
H82 #27 H7 #25 2.474 0.058 0.199 -0.142 0.987 2.970 0.022
H91 #28 C4 #15 3.608 -0.028 0.027 -0.055 3.223 3.599 0.028
H91 #28 C5 #16 4.044 -0.022 0.011 -0.032 -2.337 3.793 0.025
H91 #28 C10 #21 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028
H91 #28 H7 #25 2.520 0.035 0.161 -0.126 0.969 2.970 0.022
H91 #28 H81 #26 3.093 -0.020 0.013 -0.033 0.792 2.970 0.022
H91 #28 H82 #27 2.506 0.042 0.172 -0.130 0.975 2.970 0.022
H92 #29 N3 #11 3.846 -0.026 0.015 -0.041 7.123 3.667 0.028
H92 #29 C4 #15 2.993 0.077 0.263 -0.186 3.874 3.599 0.028
H92 #29 C5 #16 2.732 0.630 1.040 -0.410 -3.440 3.793 0.025
H92 #29 C6 #17 3.266 0.025 0.155 -0.130 2.191 3.793 0.025
H92 #29 C10 #21 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H92 #29 H5 #24 2.827 -0.019 0.040 -0.060 1.731 2.970 0.022
H92 #29 H81 #26 2.498 0.045 0.178 -0.133 0.977 2.970 0.022
H92 #29 H82 #27 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022
H101 #30 O1 #1 3.095 -0.030 0.075 -0.106 0.000 3.280 0.036
H101 #30 O2 #2 2.490 0.559 1.018 -0.459 0.000 3.325 0.035
H101 #30 C1 #12 2.811 0.278 0.567 -0.290 0.000 3.633 0.027
H101 #30 C3 #14 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H101 #30 C6 #17 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025
H101 #30 H2 #22 2.464 0.004 0.099 -0.095 0.000 2.792 0.021
H102 #31 O1 #1 3.468 -0.033 0.018 -0.050 0.000 3.280 0.036
H102 #31 O2 #2 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035
H102 #31 C1 #12 2.658 0.585 0.999 -0.414 0.000 3.633 0.027
H102 #31 C3 #14 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H102 #31 C4 #15 3.086 0.033 0.185 -0.153 0.000 3.599 0.028
H102 #31 C5 #16 3.189 0.052 0.204 -0.152 0.000 3.793 0.025
H102 #31 C6 #17 3.017 0.161 0.378 -0.217 0.000 3.793 0.025
H102 #31 C7 #18 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H102 #31 C8 #19 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #31 C9 #20 2.614 0.715 1.176 -0.461 0.000 3.633 0.027
H102 #31 H91 #28 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022
H102 #31 H92 #29 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H103 #32 O2 #2 2.699 0.161 0.434 -0.273 0.000 3.325 0.035
H103 #32 C1 #12 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027
H103 #32 C3 #14 2.736 0.364 0.695 -0.331 0.000 3.599 0.028
H103 #32 C4 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H103 #32 C7 #18 3.224 0.001 0.121 -0.119 0.000 3.633 0.027
H103 #32 C9 #20 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
H103 #32 H3 #23 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H103 #32 H7 #25 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID 981051407
New Structure Name/Conformational Index: CIPVOM
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N11 #1 N=N N21 #2 N=N N31 #3 NN=N N41 #4 NPYL
N51 #5 N5A C61 #6 C5B C71 #7 C5B C711 #8 C5A
C311 #9 CR C611 #10 CR O721 #11 O=CO C731 #12 COO
O741 #13 OC=O C751 #14 CR C761 #15 CR H311 #16 HC
H321 #17 HC H331 #18 HC H611 #19 HC H621 #20 HC
H631 #21 HC H751 #22 HC H752 #23 HC H761 #24 HC
H762 #25 HC H763 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N11 #1 9 N21 #2 9 N31 #3 10 N41 #4 39
N51 #5 65 C61 #6 64 C71 #7 64 C711 #8 63
C311 #9 1 C611 #10 1 O721 #11 7 C731 #12 3
O741 #13 6 C751 #14 1 C761 #15 1 H311 #16 5
H321 #17 5 H331 #18 5 H611 #19 5 H621 #20 5
H631 #21 5 H751 #22 5 H752 #23 5 H761 #24 5
H762 #25 5 H763 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N11 #1 0.000 N21 #2 0.000 N31 #3 0.000 N41 #4 0.000
N51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C711 #8 0.000
C311 #9 0.000 C611 #10 0.000 O721 #11 0.000 C731 #12 0.000
O741 #13 0.000 C751 #14 0.000 C761 #15 0.000 H311 #16 0.000
H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000
H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000
H762 #25 0.000 H763 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N11 #1 -0.126 N21 #2 -0.062 N31 #3 -0.378 N41 #4 0.710
N51 #5 -0.707 C61 #6 0.108 C71 #7 -0.086 C711 #8 -0.026
C311 #9 0.300 C611 #10 0.181 O721 #11 -0.570 C731 #12 0.806
O741 #13 -0.430 C751 #14 0.280 C761 #15 0.000 H311 #16 0.000
H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000
H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000
H762 #25 0.000 H763 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.84099
Bond Stretching 2.75460
Angle Bending 18.17839
Out-of-Plane Bending -1.89251
Stretch-Bend -0.39992
Bond Torsion
Rotatable Bonds -2.10139
Ring Bonds 2.03801
Total Torsion -0.06338
Nonbonded
vdW Repulsion 27.41518
vdW Attraction -18.65800
Net vdW 8.75719
Electrostatic -30.17536
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N11 #1 N21 #2 9 9 0 1.279 1.243 0.036 0.615 7.256
N11 #1 C711 #8 9 63 1 1.351 1.345 0.006 0.018 6.824
N21 #2 N31 #3 9 10 0 1.406 1.347 0.059 0.985 4.480
N31 #3 N41 #4 10 39 0 1.340 1.352 -0.012 0.047 4.382
N31 #3 C311 #9 10 1 0 1.439 1.436 0.003 0.003 4.664
N41 #4 N51 #5 39 65 0 1.324 1.339 -0.015 0.093 5.513
N41 #4 C711 #8 39 63 0 1.335 1.364 -0.029 0.392 6.301
N51 #5 C61 #6 65 64 0 1.350 1.335 0.015 0.137 8.258
C61 #6 C71 #7 64 64 0 1.442 1.418 0.024 0.170 4.313
C61 #6 C611 #10 64 1 0 1.486 1.469 0.017 0.094 4.518
C71 #7 C711 #8 64 63 0 1.372 1.377 -0.005 0.012 7.118
C71 #7 C731 #12 64 3 1 1.443 1.431 0.012 0.057 5.288
C311 #9 H311 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C311 #9 H321 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C311 #9 H331 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C611 #10 H611 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C611 #10 H621 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C611 #10 H631 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O721 #11 C731 #12 7 3 0 1.225 1.222 0.003 0.008 12.950
C731 #12 O741 #13 3 6 0 1.363 1.355 0.008 0.026 5.801
O741 #13 C751 #14 6 1 0 1.432 1.418 0.014 0.067 5.047
C751 #14 C761 #15 1 1 0 1.516 1.508 0.008 0.020 4.258
C751 #14 H751 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C751 #14 H752 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C761 #15 H761 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C761 #15 H762 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C761 #15 H763 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.7546
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N21 N11 #1 C711 9 9 63 1 108.199 112.325 -4.126 0.507 1.320
N11 N21 #2 N31 9 9 10 0 108.828 109.154 -0.326 0.004 1.518
N21 N31 #3 N41 9 10 39 0 105.893 115.309 -9.416 2.713 1.310
N21 N31 #3 C311 9 10 1 0 116.788 117.005 -0.217 0.001 1.132
N41 N31 #3 C311 39 10 1 0 122.332 120.838 1.494 0.051 1.060
N31 N41 #4 N51 10 39 65 0 135.610 124.961 10.649 2.573 1.118
N31 N41 #4 C711 10 39 63 0 107.482 119.788 -12.306 3.998 1.109
N51 N41 #4 C711 65 39 63 0 116.848 112.087 4.761 0.617 1.284
N41 N51 #5 C61 39 65 64 0 101.601 101.550 0.051 0.000 1.738
N51 C61 #6 C71 65 64 64 0 112.362 113.570 -1.208 0.030 0.916
N51 C61 #6 C611 65 64 1 0 120.039 120.640 -0.601 0.008 0.963
C71 C61 #6 C611 64 64 1 0 127.599 128.061 -0.462 0.004 0.766
C61 C71 #7 C711 64 64 63 0 102.976 108.239 -5.263 0.545 0.866
C61 C71 #7 C731 64 64 3 1 128.804 128.286 0.518 0.005 0.774
C711 C71 #7 C731 63 64 3 1 128.220 124.890 3.330 0.197 0.828
N11 C711 #8 N41 9 63 39 1 109.255 121.741 -12.486 3.968 1.068
N11 C711 #8 C71 9 63 64 1 144.533 134.237 10.296 1.734 0.804
N41 C711 #8 C71 39 63 64 0 106.212 107.255 -1.043 0.020 0.813
N31 C311 #9 H311 10 1 5 0 109.714 107.646 2.068 0.068 0.740
N31 C311 #9 H321 10 1 5 0 109.073 107.646 1.427 0.033 0.740
N31 C311 #9 H331 10 1 5 0 109.400 107.646 1.754 0.049 0.740
H311 C311 #9 H321 5 1 5 0 109.786 108.836 0.950 0.010 0.516
H311 C311 #9 H331 5 1 5 0 109.903 108.836 1.067 0.013 0.516
H321 C311 #9 H331 5 1 5 0 108.945 108.836 0.109 0.000 0.516
C61 C611 #10 H611 64 1 5 0 110.398 110.457 -0.059 0.000 0.622
C61 C611 #10 H621 64 1 5 0 110.405 110.457 -0.052 0.000 0.622
C61 C611 #10 H631 64 1 5 0 111.484 110.457 1.027 0.014 0.622
H611 C611 #10 H621 5 1 5 0 108.642 108.836 -0.194 0.000 0.516
H611 C611 #10 H631 5 1 5 0 107.906 108.836 -0.930 0.010 0.516
H621 C611 #10 H631 5 1 5 0 107.905 108.836 -0.931 0.010 0.516
C71 C731 #12 O721 64 3 7 1 122.907 124.133 -1.226 0.036 1.071
C71 C731 #12 O741 64 3 6 1 112.877 111.993 0.884 0.022 1.267
O721 C731 #12 O741 7 3 6 0 124.216 124.425 -0.209 0.001 1.155
C731 O741 #13 C751 3 6 1 0 114.575 108.055 6.520 0.821 0.923
O741 C751 #14 C761 6 1 1 0 108.151 108.133 0.018 0.000 0.992
O741 C751 #14 H751 6 1 5 0 109.739 108.577 1.162 0.023 0.781
O741 C751 #14 H752 6 1 5 0 109.736 108.577 1.159 0.023 0.781
C761 C751 #14 H751 1 1 5 0 109.729 110.549 -0.820 0.009 0.636
C761 C751 #14 H752 1 1 5 0 109.732 110.549 -0.817 0.009 0.636
H751 C751 #14 H752 5 1 5 0 109.731 108.836 0.895 0.009 0.516
C751 C761 #15 H761 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C751 C761 #15 H762 1 1 5 0 110.909 110.549 0.360 0.002 0.636
C751 C761 #15 H763 1 1 5 0 110.605 110.549 0.056 0.000 0.636
H761 C761 #15 H762 5 1 5 0 108.856 108.836 0.020 0.000 0.516
H761 C761 #15 H763 5 1 5 0 106.894 108.836 -1.942 0.043 0.516
H762 C761 #15 H763 5 1 5 0 108.857 108.836 0.021 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 18.1784
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N21 N11 #1 C711 9 9 63 2 108.199 -4.126 0.036 -0.110 0.300
C711 N11 #1 N21 63 9 9 2 108.199 -4.126 0.006 -0.019 0.300
N11 N21 #2 N31 9 9 10 0 108.828 -0.326 0.036 -0.009 0.300
N31 N21 #2 N11 10 9 9 0 108.828 -0.326 0.059 -0.014 0.300
N21 N31 #3 N41 9 10 39 0 105.893 -9.416 0.059 -0.415 0.300
N41 N31 #3 N21 39 10 9 0 105.893 -9.416 -0.012 0.085 0.300
N21 N31 #3 C311 9 10 1 0 116.788 -0.217 0.059 -0.010 0.300
C311 N31 #3 N21 1 10 9 0 116.788 -0.217 0.003 -0.001 0.300
N41 N31 #3 C311 39 10 1 0 122.332 1.494 -0.012 -0.014 0.300
C311 N31 #3 N41 1 10 39 0 122.332 1.494 0.003 0.004 0.300
N31 N41 #4 N51 10 39 65 0 135.610 10.649 -0.012 -0.096 0.300
N51 N41 #4 N31 65 39 10 0 135.610 10.649 -0.015 -0.121 0.300
N31 N41 #4 C711 10 39 63 0 107.482 -12.306 -0.012 0.111 0.300
C711 N41 #4 N31 63 39 10 0 107.482 -12.306 -0.029 0.265 0.300
N51 N41 #4 C711 65 39 63 0 116.848 4.761 -0.015 -0.091 0.506
C711 N41 #4 N51 63 39 65 0 116.848 4.761 -0.029 -0.253 0.741
N41 N51 #5 C61 39 65 64 0 101.601 0.051 -0.015 -0.001 0.528
C61 N51 #5 N41 64 65 39 0 101.601 0.051 0.015 0.001 0.644
N51 C61 #6 C71 65 64 64 0 112.362 -1.208 0.015 -0.019 0.403
C71 C61 #6 N51 64 64 65 0 112.362 -1.208 0.024 -0.006 0.079
N51 C61 #6 C611 65 64 1 0 120.039 -0.601 0.015 -0.007 0.300
C611 C61 #6 N51 1 64 65 0 120.039 -0.601 0.017 -0.008 0.300
C71 C61 #6 C611 64 64 1 0 127.599 -0.462 0.024 -0.008 0.300
C611 C61 #6 C71 1 64 64 0 127.599 -0.462 0.017 -0.006 0.300
C61 C71 #7 C711 64 64 63 0 102.976 -5.263 0.024 -0.010 0.030
C711 C71 #7 C61 63 64 64 0 102.976 -5.263 -0.005 0.013 0.206
C61 C71 #7 C731 64 64 3 1 128.804 0.518 0.024 0.009 0.300
C731 C71 #7 C61 3 64 64 1 128.804 0.518 0.012 0.005 0.300
C711 C71 #7 C731 63 64 3 1 128.220 3.330 -0.005 -0.012 0.300
C731 C71 #7 C711 3 64 63 1 128.220 3.330 0.012 0.031 0.300
N11 C711 #8 N41 9 63 39 1 109.255 -12.486 0.006 -0.057 0.300
N41 C711 #8 N11 39 63 9 1 109.255 -12.486 -0.029 0.269 0.300
N11 C711 #8 C71 9 63 64 1 144.533 10.296 0.006 0.047 0.300
C71 C711 #8 N11 64 63 9 1 144.533 10.296 -0.005 -0.037 0.300
N41 C711 #8 C71 39 63 64 0 106.212 -1.043 -0.029 0.032 0.422
C71 C711 #8 N41 64 63 39 0 106.212 -1.043 -0.005 0.005 0.409
N31 C311 #9 H311 10 1 5 0 109.714 2.068 0.003 0.004 0.261
H311 C311 #9 N31 5 1 10 0 109.714 2.068 0.001 0.000 0.043
N31 C311 #9 H321 10 1 5 0 109.073 1.427 0.003 0.003 0.261
H321 C311 #9 N31 5 1 10 0 109.073 1.427 0.001 0.000 0.043
N31 C311 #9 H331 10 1 5 0 109.400 1.754 0.003 0.004 0.261
H331 C311 #9 N31 5 1 10 0 109.400 1.754 0.001 0.000 0.043
H311 C311 #9 H321 5 1 5 0 109.786 0.950 0.001 0.000 0.115
H321 C311 #9 H311 5 1 5 0 109.786 0.950 0.001 0.000 0.115
H311 C311 #9 H331 5 1 5 0 109.903 1.067 0.001 0.000 0.115
H331 C311 #9 H311 5 1 5 0 109.903 1.067 0.001 0.000 0.115
H321 C311 #9 H331 5 1 5 0 108.945 0.109 0.001 0.000 0.115
H331 C311 #9 H321 5 1 5 0 108.945 0.109 0.001 0.000 0.115
C61 C611 #10 H611 64 1 5 0 110.398 -0.059 0.017 -0.001 0.300
H611 C611 #10 C61 5 1 64 0 110.398 -0.059 0.001 0.000 0.100
C61 C611 #10 H621 64 1 5 0 110.405 -0.052 0.017 -0.001 0.300
H621 C611 #10 C61 5 1 64 0 110.405 -0.052 0.001 0.000 0.100
C61 C611 #10 H631 64 1 5 0 111.484 1.027 0.017 0.013 0.300
H631 C611 #10 C61 5 1 64 0 111.484 1.027 0.002 0.001 0.100
H611 C611 #10 H621 5 1 5 0 108.642 -0.194 0.001 0.000 0.115
H621 C611 #10 H611 5 1 5 0 108.642 -0.194 0.001 0.000 0.115
H611 C611 #10 H631 5 1 5 0 107.906 -0.930 0.001 0.000 0.115
H631 C611 #10 H611 5 1 5 0 107.906 -0.930 0.002 -0.001 0.115
H621 C611 #10 H631 5 1 5 0 107.905 -0.931 0.001 0.000 0.115
H631 C611 #10 H621 5 1 5 0 107.905 -0.931 0.002 -0.001 0.115
C71 C731 #12 O721 64 3 7 2 122.907 -1.226 0.012 -0.011 0.300
O721 C731 #12 C71 7 3 64 2 122.907 -1.226 0.003 -0.003 0.300
C71 C731 #12 O741 64 3 6 2 112.877 0.884 0.012 0.008 0.300
O741 C731 #12 C71 6 3 64 2 112.877 0.884 0.008 0.005 0.300
O721 C731 #12 O741 7 3 6 0 124.216 -0.209 0.003 -0.001 0.578
O741 C731 #12 O721 6 3 7 0 124.216 -0.209 0.008 -0.002 0.494
C731 O741 #13 C751 3 6 1 0 114.575 6.520 0.008 0.033 0.252
C751 O741 #13 C731 1 6 3 0 114.575 6.520 0.014 -0.035 -0.153
O741 C751 #14 C761 6 1 1 0 108.151 0.018 0.014 0.000 0.417
C761 C751 #14 O741 1 1 6 0 108.151 0.018 0.008 0.000 0.173
O741 C751 #14 H751 6 1 5 0 109.739 1.162 0.014 0.018 0.436
H751 C751 #14 O741 5 1 6 0 109.739 1.162 0.003 0.000 0.013
O741 C751 #14 H752 6 1 5 0 109.736 1.159 0.014 0.018 0.436
H752 C751 #14 O741 5 1 6 0 109.736 1.159 0.003 0.000 0.013
C761 C751 #14 H751 1 1 5 0 109.729 -0.820 0.008 -0.004 0.227
H751 C751 #14 C761 5 1 1 0 109.729 -0.820 0.003 0.000 0.070
C761 C751 #14 H752 1 1 5 0 109.732 -0.817 0.008 -0.004 0.227
H752 C751 #14 C761 5 1 1 0 109.732 -0.817 0.003 0.000 0.070
H751 C751 #14 H752 5 1 5 0 109.731 0.895 0.003 0.001 0.115
H752 C751 #14 H751 5 1 5 0 109.731 0.895 0.003 0.001 0.115
C751 C761 #15 H761 1 1 5 0 110.608 0.059 0.008 0.000 0.227
H761 C761 #15 C751 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C751 C761 #15 H762 1 1 5 0 110.909 0.360 0.008 0.002 0.227
H762 C761 #15 C751 5 1 1 0 110.909 0.360 0.001 0.000 0.070
C751 C761 #15 H763 1 1 5 0 110.605 0.056 0.008 0.000 0.227
H763 C761 #15 C751 5 1 1 0 110.605 0.056 0.002 0.000 0.070
H761 C761 #15 H762 5 1 5 0 108.856 0.020 0.002 0.000 0.115
H762 C761 #15 H761 5 1 5 0 108.856 0.020 0.001 0.000 0.115
H761 C761 #15 H763 5 1 5 0 106.894 -1.942 0.002 -0.001 0.115
H763 C761 #15 H761 5 1 5 0 106.894 -1.942 0.002 -0.001 0.115
H762 C761 #15 H763 5 1 5 0 108.857 0.021 0.001 0.000 0.115
H763 C761 #15 H762 5 1 5 0 108.857 0.021 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3999
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N21 N31 N41 C311 #9 9 10 39 1 34.968 -0.536 -0.020
N21 N31 C311 N41 #4 9 10 1 39 -38.132 -0.638 -0.020
N41 N31 C311 N21 #2 39 10 1 9 40.718 -0.727 -0.020
N31 N41 N51 C711 #8 10 39 65 63 2.889 0.004 0.020
N31 N41 C711 N51 #5 10 39 63 65 -2.119 0.002 0.020
N51 N41 C711 N31 #3 65 39 63 10 2.265 0.002 0.020
N51 C61 C71 C611 #10 65 64 64 1 -0.126 0.000 0.040
N51 C61 C611 C71 #7 65 64 1 64 0.135 0.000 0.040
C71 C61 C611 N51 #5 64 64 1 65 -0.147 0.000 0.040
C61 C71 C711 C731 #12 64 64 63 3 0.000 0.000 0.040
C61 C71 C731 C711 #8 64 64 3 63 0.000 0.000 0.040
C711 C71 C731 C61 #6 63 64 3 64 0.000 0.000 0.040
N11 C711 N41 C71 #7 9 63 39 64 -0.114 0.000 0.050
N11 C711 C71 N41 #4 9 63 64 39 0.185 0.000 0.050
N41 C711 C71 N11 #1 39 63 64 9 -0.112 0.000 0.050
C71 C731 O721 O741 #13 64 3 7 6 -0.074 0.000 0.127
C71 C731 O741 O721 #11 64 3 6 7 0.068 0.000 0.127
O721 C731 O741 C71 #7 7 3 6 64 -0.075 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.8925
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N11 N21 #2 N31 #3 N41 9 9 10 39 0 -6.087 0.067 0.000 6.000 0.000
N11 N21 #2 N31 #3 C311 9 9 10 1 0 -146.144 1.862 0.000 6.000 0.000
N11 C711 #8 N41 #4 N31 9 63 39 10 0 -2.226 0.006 0.000 4.000 0.000
N11 C711 #8 N41 #4 N51 9 63 39 65 0 -179.852 0.000 0.000 4.000 0.000
N11 C711 #8 C71 #7 C61 9 63 64 64 0 -179.932 0.000 0.000 7.000 0.000
N11 C711 #8 C71 #7 C731 9 63 64 3 0 0.109 0.000 0.000 7.000 0.000
N21 N11 #1 C711 #8 N41 9 9 63 39 1 -1.683 0.002 0.000 1.800 0.000
N21 N11 #1 C711 #8 C71 9 9 63 64 1 178.121 0.002 0.000 1.800 0.000
N21 N31 #3 N41 #4 N51 9 10 39 65 0 -178.133 0.000 0.000 0.000 0.000
N21 N31 #3 N41 #4 C711 9 10 39 63 0 4.897 0.000 0.000 0.000 0.000
N21 N31 #3 C311 #9 H311 9 10 1 5 0 67.511 0.011 0.000 0.000 0.300
N21 N31 #3 C311 #9 H321 9 10 1 5 0 -52.779 0.011 0.000 0.000 0.300
N21 N31 #3 C311 #9 H331 9 10 1 5 0 -171.853 0.013 0.000 0.000 0.300
N31 N21 #2 N11 #1 C711 10 9 9 63 0 4.751 0.082 0.000 12.000 0.000
N31 N41 #4 N51 #5 C61 10 39 65 64 0 -177.037 0.011 0.000 4.000 0.000
N31 N41 #4 C711 #8 C71 10 39 63 64 0 177.892 0.005 0.000 4.000 0.000
N41 N31 #3 C311 #9 H311 39 10 1 5 0 -65.538 0.006 0.000 0.000 0.300
N41 N31 #3 C311 #9 H321 39 10 1 5 0 174.172 0.007 0.000 0.000 0.300
N41 N31 #3 C311 #9 H331 39 10 1 5 0 55.097 0.005 0.000 0.000 0.300
N41 N51 #5 C61 #6 C71 39 65 64 64 0 0.176 0.000 0.000 7.000 0.000
N41 N51 #5 C61 #6 C611 39 65 64 1 0 -179.970 0.000 0.000 7.000 0.000
N41 C711 #8 C71 #7 C61 39 63 64 64 0 -0.125 0.000 0.000 7.000 0.000
N41 C711 #8 C71 #7 C731 39 63 64 3 0 179.915 0.000 0.000 7.000 0.000
N51 N41 #4 N31 #3 C311 65 39 10 1 0 -40.841 0.000 0.000 0.000 0.000
N51 N41 #4 C711 #8 C71 65 39 63 64 0 0.267 0.000 0.000 4.000 0.000
N51 C61 #6 C71 #7 C711 65 64 64 63 0 -0.034 0.000 0.000 7.000 0.000
N51 C61 #6 C71 #7 C731 65 64 64 3 0 179.925 0.000 0.000 7.000 0.000
N51 C61 #6 C611 #10 H611 65 64 1 5 0 120.042 0.000 0.000 0.000 0.000
N51 C61 #6 C611 #10 H621 65 64 1 5 0 -119.813 0.000 0.000 0.000 0.000
N51 C61 #6 C611 #10 H631 65 64 1 5 0 0.116 0.000 0.000 0.000 0.000
C61 N51 #5 N41 #4 C711 64 65 39 63 0 -0.275 0.000 0.000 4.000 0.000
C61 C71 #7 C731 #12 O721 64 64 3 7 1 0.143 0.000 0.000 2.500 0.000
C61 C71 #7 C731 #12 O741 64 64 3 6 1 -179.938 0.000 0.000 2.500 0.000
C71 C61 #6 C611 #10 H611 64 64 1 5 0 -60.129 0.000 0.000 0.000 0.000
C71 C61 #6 C611 #10 H621 64 64 1 5 0 60.017 0.000 0.000 0.000 0.000
C71 C61 #6 C611 #10 H631 64 64 1 5 0 179.946 0.000 0.000 0.000 0.000
C71 C731 #12 O741 #13 C751 64 3 6 1 2 179.910 0.000 0.000 5.500 0.000
C711 N41 #4 N31 #3 C311 63 39 10 1 0 142.188 0.000 0.000 0.000 0.000
C711 C71 #7 C61 #6 C611 63 64 64 1 0 -179.875 0.000 0.000 7.000 0.000
C711 C71 #7 C731 #12 O721 63 64 3 7 1 -179.907 0.000 0.000 2.500 0.000
C711 C71 #7 C731 #12 O741 63 64 3 6 1 0.012 0.000 0.000 2.500 0.000
C611 C61 #6 C71 #7 C731 1 64 64 3 0 0.085 0.000 0.000 7.000 0.000
O721 C731 #12 O741 #13 C751 7 3 6 1 0 -0.172 -0.253 0.682 7.184 -0.935
C731 O741 #13 C751 #14 C761 3 6 1 1 0 -179.928 0.000 -0.547 0.000 0.320
C731 O741 #13 C751 #14 H751 3 6 1 5 0 -60.255 0.428 0.572 0.000 -0.304
C731 O741 #13 C751 #14 H752 3 6 1 5 0 60.396 0.427 0.572 0.000 -0.304
O741 C751 #14 C761 #15 H761 6 1 1 5 0 59.118 0.295 -0.654 1.072 0.279
O741 C751 #14 C761 #15 H762 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279
O741 C751 #14 C761 #15 H763 6 1 1 5 0 -59.116 0.295 -0.654 1.072 0.279
H751 C751 #14 C761 #15 H761 5 1 1 5 0 -60.562 -0.839 0.284 -1.386 0.314
H751 C751 #14 C761 #15 H762 5 1 1 5 0 60.321 -0.834 0.284 -1.386 0.314
H751 C751 #14 C761 #15 H763 5 1 1 5 0 -178.796 0.000 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H761 5 1 1 5 0 178.796 0.000 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H762 5 1 1 5 0 -60.320 -0.834 0.284 -1.386 0.314
H752 C751 #14 C761 #15 H763 5 1 1 5 0 60.562 -0.839 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.0634
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.520 8.757 27.415 -18.658 -30.175 -2.101
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N51 #5 N11 #1 3.420 -0.002 0.305 -0.307 6.393 3.841 0.072
N51 #5 N21 #2 3.510 -0.037 0.222 -0.259 3.065 3.841 0.072
C61 #6 N11 #1 3.551 0.009 0.304 -0.295 -0.939 4.015 0.066
C61 #6 N21 #2 4.085 -0.065 0.053 -0.118 -0.537 4.015 0.066
C61 #6 N31 #3 3.409 0.144 0.563 -0.419 -2.934 4.055 0.068
C71 #7 N21 #2 3.503 0.036 0.359 -0.323 0.374 4.015 0.066
C71 #7 N31 #3 3.352 0.215 0.683 -0.468 2.381 4.055 0.068
C311 #9 N11 #1 3.432 0.003 0.304 -0.301 -2.704 3.867 0.069
C311 #9 N51 #5 3.158 0.358 0.922 -0.563 -16.470 3.914 0.070
C311 #9 C61 #6 4.327 -0.059 0.031 -0.090 2.454 4.075 0.067
C311 #9 C71 #7 4.534 -0.049 0.017 -0.066 -1.870 4.075 0.067
C311 #9 C711 #8 3.443 0.124 0.522 -0.398 -0.548 4.075 0.067
C611 #10 N41 #4 3.500 0.011 0.325 -0.313 9.012 3.961 0.070
C611 #10 C711 #8 3.658 -0.014 0.255 -0.269 -0.311 4.075 0.067
O721 #11 C61 #6 3.014 0.664 1.328 -0.664 -4.995 3.916 0.061
O721 #11 C711 #8 3.631 -0.042 0.157 -0.199 0.987 3.916 0.061
O721 #11 C611 #10 3.076 0.243 0.722 -0.479 -10.959 3.747 0.067
C731 #12 N11 #1 3.384 0.045 0.388 -0.343 -7.366 3.892 0.069
C731 #12 N41 #4 3.577 -0.015 0.267 -0.282 39.268 3.984 0.070
C731 #12 N51 #5 3.717 -0.059 0.145 -0.203 -37.665 3.938 0.070
C731 #12 C611 #10 3.254 0.245 0.732 -0.486 10.998 3.961 0.068
O741 #13 N11 #1 3.116 0.129 0.559 -0.430 5.683 3.682 0.073
O741 #13 N41 #4 4.117 -0.058 0.025 -0.082 -24.318 3.799 0.070
O741 #13 C61 #6 3.733 -0.055 0.122 -0.177 -3.051 3.936 0.063
O741 #13 C711 #8 2.828 1.655 2.718 -1.062 0.953 3.936 0.063
C751 #14 N11 #1 4.464 -0.043 0.011 -0.054 -2.596 3.867 0.069
C751 #14 C71 #7 3.644 -0.008 0.268 -0.276 -1.624 4.075 0.067
C751 #14 C711 #8 4.259 -0.062 0.038 -0.100 -0.552 4.075 0.067
C751 #14 O721 #11 2.663 1.990 3.198 -1.209 -14.652 3.747 0.067
C761 #15 O721 #11 4.156 -0.050 0.017 -0.067 0.000 3.747 0.067
C761 #15 C731 #12 3.645 -0.041 0.192 -0.233 0.000 3.961 0.068
H311 #16 N11 #1 3.620 -0.030 0.019 -0.049 0.000 3.489 0.031
H311 #16 N21 #2 2.758 0.226 0.512 -0.286 0.000 3.489 0.031
H311 #16 N41 #4 2.784 0.330 0.648 -0.318 0.000 3.633 0.028
H311 #16 N51 #5 3.444 -0.028 0.046 -0.074 0.000 3.563 0.030
H311 #16 C711 #8 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025
H321 #17 N21 #2 2.642 0.427 0.805 -0.378 0.000 3.489 0.031
H321 #17 N41 #4 3.316 -0.014 0.089 -0.103 0.000 3.633 0.028
H331 #18 N21 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031
H331 #18 N41 #4 2.712 0.470 0.847 -0.377 0.000 3.633 0.028
H331 #18 N51 #5 2.987 0.068 0.255 -0.187 0.000 3.563 0.030
H331 #18 C711 #8 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025
H611 #19 N51 #5 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030
H611 #19 C71 #7 2.956 0.223 0.470 -0.247 0.000 3.793 0.025
H611 #19 O721 #11 2.881 0.012 0.180 -0.168 0.000 3.280 0.036
H611 #19 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H621 #20 N51 #5 3.175 -0.001 0.125 -0.126 0.000 3.563 0.030
H621 #20 C71 #7 2.956 0.223 0.471 -0.248 0.000 3.793 0.025
H621 #20 O721 #11 2.883 0.011 0.179 -0.168 0.000 3.280 0.036
H621 #20 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H631 #21 N41 #4 3.829 -0.026 0.014 -0.040 0.000 3.633 0.028
H631 #21 N51 #5 2.568 0.758 1.252 -0.494 0.000 3.563 0.030
H631 #21 C71 #7 3.511 -0.017 0.065 -0.081 0.000 3.793 0.025
H751 #22 C71 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025
H751 #22 O721 #11 2.639 0.194 0.491 -0.296 0.000 3.280 0.036
H751 #22 C731 #12 2.635 0.650 1.088 -0.438 0.000 3.633 0.027
H752 #23 C71 #7 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025
H752 #23 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036
H752 #23 C731 #12 2.636 0.647 1.085 -0.437 0.000 3.633 0.027
H761 #24 O741 #13 2.642 0.235 0.548 -0.314 0.000 3.325 0.035
H761 #24 H751 #22 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H761 #24 H752 #23 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H762 #25 O741 #13 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H762 #25 H751 #22 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H762 #25 H752 #23 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H763 #26 O741 #13 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H763 #26 H751 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H763 #26 H752 #23 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR 981051407
New Structure Name/Conformational Index: CIPYAB10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 CSP C8 #8 CSP
C9 #9 CSP C10 #10 CSP C11 #11 CSP C12 #12 CSP
N1 #13 NSP N2 #14 NSP N3 #15 NSP N4 #16 NSP
N5 #17 NSP N6 #18 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 4 C8 #8 4
C9 #9 4 C10 #10 4 C11 #11 4 C12 #12 4
N1 #13 42 N2 #14 42 N3 #15 42 N4 #16 42
N5 #17 42 N6 #18 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000
N5 #17 0.000 N6 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.130
C5 #5 0.130 C6 #6 0.130 C7 #7 0.492 C8 #8 0.492
C9 #9 0.492 C10 #10 0.492 C11 #11 0.492 C12 #12 0.492
N1 #13 -0.557 N2 #14 -0.557 N3 #15 -0.557 N4 #16 -0.557
N5 #17 -0.557 N6 #18 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.87237
Bond Stretching 1.50035
Angle Bending 65.40726
Out-of-Plane Bending 0.00000
Stretch-Bend -4.40405
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 2.91300
Total Torsion 2.91300
Nonbonded
vdW Repulsion 17.75503
vdW Attraction -16.48622
Net vdW 1.26882
Electrostatic -31.81300
RMS gradient = 5.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 1 1.399 1.430 -0.031 0.392 5.310
C1 #1 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310
C1 #1 C4 #4 2 2 0 1.322 1.333 -0.011 0.091 9.505
C2 #2 C3 #3 2 2 1 1.399 1.430 -0.031 0.392 5.310
C2 #2 C5 #5 2 2 0 1.322 1.333 -0.011 0.090 9.505
C3 #3 C6 #6 2 2 0 1.322 1.333 -0.011 0.090 9.505
C4 #4 C7 #7 2 4 1 1.419 1.415 0.004 0.007 5.657
C4 #4 C8 #8 2 4 1 1.419 1.415 0.004 0.007 5.657
C5 #5 C9 #9 2 4 1 1.419 1.415 0.004 0.007 5.657
C5 #5 C10 #10 2 4 1 1.419 1.415 0.004 0.007 5.657
C6 #6 C11 #11 2 4 1 1.419 1.415 0.004 0.007 5.657
C6 #6 C12 #12 2 4 1 1.419 1.415 0.004 0.007 5.657
C7 #7 N1 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582
C8 #8 N2 #14 4 42 0 1.159 1.160 -0.001 0.002 16.582
C9 #9 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582
C10 #10 N4 #16 4 42 0 1.159 1.160 -0.001 0.002 16.582
C11 #11 N5 #17 4 42 0 1.159 1.160 -0.001 0.002 16.582
C12 #12 N6 #18 4 42 0 1.159 1.160 -0.001 0.002 16.582
TOTAL BOND STRAIN ENERGY = 1.5003
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173
C2 C1 #1 C4 2 2 2 1 150.002 121.550 28.452 10.623 0.747
C3 C1 #1 C4 2 2 2 1 149.998 121.550 28.448 10.621 0.747
C1 C2 #2 C3 2 2 2 6 59.998 60.549 -0.551 0.001 0.173
C1 C2 #2 C5 2 2 2 1 149.997 121.550 28.447 10.620 0.747
C3 C2 #2 C5 2 2 2 1 150.005 121.550 28.455 10.625 0.747
C1 C3 #3 C2 2 2 2 6 60.002 60.549 -0.547 0.001 0.173
C1 C3 #3 C6 2 2 2 1 150.002 121.550 28.452 10.623 0.747
C2 C3 #3 C6 2 2 2 1 149.997 121.550 28.447 10.620 0.747
C1 C4 #4 C7 2 2 4 1 120.596 121.053 -0.457 0.004 0.902
C1 C4 #4 C8 2 2 4 1 120.591 121.053 -0.462 0.004 0.902
C7 C4 #4 C8 4 2 4 2 118.813 124.158 -5.345 0.541 0.832
C2 C5 #5 C9 2 2 4 1 120.594 121.053 -0.459 0.004 0.902
C2 C5 #5 C10 2 2 4 1 120.588 121.053 -0.465 0.004 0.902
C9 C5 #5 C10 4 2 4 2 118.818 124.158 -5.340 0.540 0.832
C3 C6 #6 C11 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C3 C6 #6 C12 2 2 4 1 120.593 121.053 -0.460 0.004 0.902
C11 C6 #6 C12 4 2 4 2 118.814 124.158 -5.344 0.540 0.832
C4 C7 #7 N1 2 4 42 1 179.350 180.000 -0.650 0.004 0.474
C4 C8 #8 N2 2 4 42 1 179.359 180.000 -0.641 0.004 0.474
C5 C9 #9 N3 2 4 42 1 179.357 180.000 -0.643 0.004 0.474
C5 C10 #10 N4 2 4 42 1 179.358 180.000 -0.642 0.004 0.474
C6 C11 #11 N5 2 4 42 1 179.354 180.000 -0.646 0.004 0.474
C6 C12 #12 N6 2 4 42 1 179.351 180.000 -0.649 0.004 0.474
TOTAL ANGLE STRAIN ENERGY = 65.4073
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C3 C1 #1 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300
C2 C1 #1 C4 2 2 2 1 150.002 28.452 -0.031 -0.554 0.250
C4 C1 #1 C2 2 2 2 1 150.002 28.452 -0.011 -0.178 0.219
C3 C1 #1 C4 2 2 2 1 149.998 28.448 -0.031 -0.555 0.250
C4 C1 #1 C3 2 2 2 1 149.998 28.448 -0.011 -0.178 0.219
C1 C2 #2 C3 2 2 2 8 59.998 -0.551 -0.031 0.013 0.300
C3 C2 #2 C1 2 2 2 8 59.998 -0.551 -0.031 0.013 0.300
C1 C2 #2 C5 2 2 2 1 149.997 28.447 -0.031 -0.554 0.250
C5 C2 #2 C1 2 2 2 1 149.997 28.447 -0.011 -0.177 0.219
C3 C2 #2 C5 2 2 2 1 150.005 28.455 -0.031 -0.555 0.250
C5 C2 #2 C3 2 2 2 1 150.005 28.455 -0.011 -0.177 0.219
C1 C3 #3 C2 2 2 2 8 60.002 -0.547 -0.031 0.013 0.300
C2 C3 #3 C1 2 2 2 8 60.002 -0.547 -0.031 0.013 0.300
C1 C3 #3 C6 2 2 2 1 150.002 28.452 -0.031 -0.555 0.250
C6 C3 #3 C1 2 2 2 1 150.002 28.452 -0.011 -0.177 0.219
C2 C3 #3 C6 2 2 2 1 149.997 28.447 -0.031 -0.555 0.250
C6 C3 #3 C2 2 2 2 1 149.997 28.447 -0.011 -0.177 0.219
C1 C4 #4 C7 2 2 4 2 120.596 -0.457 -0.011 0.004 0.300
C7 C4 #4 C1 4 2 2 2 120.596 -0.457 0.004 -0.001 0.300
C1 C4 #4 C8 2 2 4 2 120.591 -0.462 -0.011 0.004 0.300
C8 C4 #4 C1 4 2 2 2 120.591 -0.462 0.004 -0.001 0.300
C7 C4 #4 C8 4 2 4 3 118.813 -5.345 0.004 -0.017 0.300
C8 C4 #4 C7 4 2 4 3 118.813 -5.345 0.004 -0.017 0.300
C2 C5 #5 C9 2 2 4 2 120.594 -0.459 -0.011 0.004 0.300
C9 C5 #5 C2 4 2 2 2 120.594 -0.459 0.004 -0.001 0.300
C2 C5 #5 C10 2 2 4 2 120.588 -0.465 -0.011 0.004 0.300
C10 C5 #5 C2 4 2 2 2 120.588 -0.465 0.004 -0.001 0.300
C9 C5 #5 C10 4 2 4 3 118.818 -5.340 0.004 -0.017 0.300
C10 C5 #5 C9 4 2 4 3 118.818 -5.340 0.004 -0.017 0.300
C3 C6 #6 C11 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C11 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C3 C6 #6 C12 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300
C12 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300
C11 C6 #6 C12 4 2 4 3 118.814 -5.344 0.004 -0.017 0.300
C12 C6 #6 C11 4 2 4 3 118.814 -5.344 0.004 -0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -4.4040
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 C4 #4 2 2 2 2 0.000 0.000 0.020
C2 C1 C4 C3 #3 2 2 2 2 0.000 0.000 0.020
C3 C1 C4 C2 #2 2 2 2 2 0.000 0.000 0.020
C1 C2 C3 C5 #5 2 2 2 2 0.000 0.000 0.020
C1 C2 C5 C3 #3 2 2 2 2 0.000 0.000 0.020
C3 C2 C5 C1 #1 2 2 2 2 0.000 0.000 0.020
C1 C3 C2 C6 #6 2 2 2 2 0.000 0.000 0.020
C1 C3 C6 C2 #2 2 2 2 2 0.000 0.000 0.020
C2 C3 C6 C1 #1 2 2 2 2 0.000 0.000 0.020
C1 C4 C7 C8 #8 2 2 4 4 0.000 0.000 0.020
C1 C4 C8 C7 #7 2 2 4 4 0.000 0.000 0.020
C7 C4 C8 C1 #1 4 2 4 2 0.000 0.000 0.020
C2 C5 C9 C10 #10 2 2 4 4 0.000 0.000 0.020
C2 C5 C10 C9 #9 2 2 4 4 0.000 0.000 0.020
C9 C5 C10 C2 #2 4 2 4 2 0.000 0.000 0.020
C3 C6 C11 C12 #12 2 2 4 4 0.000 0.000 0.020
C3 C6 C12 C11 #11 2 2 4 4 0.000 0.000 0.020
C11 C6 C12 C3 #3 4 2 4 2 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C6 2 2 2 2 1 179.997 0.000 0.094 1.621 0.877
C1 C2 #2 C5 #5 C9 2 2 2 4 0 0.003 0.000 0.000 12.000 0.000
C1 C2 #2 C5 #5 C10 2 2 2 4 0 179.998 0.000 0.000 12.000 0.000
C1 C3 #3 C2 #2 C5 2 2 2 2 1 -179.998 0.000 0.094 1.621 0.877
C1 C3 #3 C6 #6 C11 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C1 C3 #3 C6 #6 C12 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000
C2 C1 #1 C3 #3 C6 2 2 2 2 1 -179.997 0.000 0.094 1.621 0.877
C2 C1 #1 C4 #4 C7 2 2 2 4 0 179.995 0.000 0.000 12.000 0.000
C2 C1 #1 C4 #4 C8 2 2 2 4 0 -0.005 0.000 0.000 12.000 0.000
C2 C3 #3 C1 #1 C4 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877
C2 C3 #3 C6 #6 C11 2 2 2 4 0 0.006 0.000 0.000 12.000 0.000
C2 C3 #3 C6 #6 C12 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C3 C1 #1 C2 #2 C5 2 2 2 2 1 179.998 0.000 0.094 1.621 0.877
C3 C1 #1 C4 #4 C7 2 2 2 4 0 0.001 0.000 0.000 12.000 0.000
C3 C1 #1 C4 #4 C8 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000
C3 C2 #2 C1 #1 C4 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877
C3 C2 #2 C5 #5 C9 2 2 2 4 0 179.999 0.000 0.000 12.000 0.000
C3 C2 #2 C5 #5 C10 2 2 2 4 0 -0.005 0.000 0.000 12.000 0.000
C4 C1 #1 C2 #2 C5 2 2 2 2 1 0.002 0.971 0.094 1.621 0.877
C4 C1 #1 C3 #3 C6 2 2 2 2 1 -0.001 0.971 0.094 1.621 0.877
C5 C2 #2 C3 #3 C6 2 2 2 2 1 -0.001 0.971 0.094 1.621 0.877
TOTAL TORSION STRAIN ENERGY = 2.9130
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.544 1.269 17.755 -16.486 -31.813 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C6 #6 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C6 #6 C5 #5 3.688 0.019 0.332 -0.313 1.126 4.193 0.068
C7 #7 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C7 #7 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C7 #7 C6 #6 3.965 -0.060 0.129 -0.189 5.290 4.174 0.068
C8 #8 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C8 #8 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C8 #8 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C9 #9 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C9 #9 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C9 #9 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C9 #9 C8 #8 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
C10 #10 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C10 #10 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C10 #10 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C11 #11 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C11 #11 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C11 #11 C5 #5 3.965 -0.060 0.129 -0.189 5.290 4.174 0.068
C11 #11 C10 #10 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068
C12 #12 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068
C12 #12 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068
C12 #12 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068
C12 #12 C7 #7 3.718 -0.010 0.270 -0.279 21.344 4.154 0.068
N1 #13 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N1 #13 C3 #3 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068
N1 #13 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N1 #13 C8 #8 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N1 #13 C12 #12 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N2 #14 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N2 #14 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N2 #14 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N2 #14 C7 #7 3.495 0.051 0.397 -0.346 -19.258 4.032 0.068
N2 #14 C9 #9 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N2 #14 N1 #13 4.451 -0.047 0.012 -0.060 22.896 3.890 0.072
N3 #15 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N3 #15 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N3 #15 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N3 #15 C8 #8 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N3 #15 C10 #10 3.496 0.051 0.397 -0.346 -19.258 4.032 0.068
N3 #15 N2 #14 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N4 #16 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N4 #16 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068
N4 #16 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N4 #16 C9 #9 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N4 #16 C11 #11 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N4 #16 N3 #15 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072
N5 #17 C2 #2 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068
N5 #17 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N5 #17 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N5 #17 C10 #10 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N5 #17 C12 #12 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N5 #17 N4 #16 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N6 #18 C1 #1 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068
N6 #18 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068
N6 #18 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068
N6 #18 C7 #7 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068
N6 #18 C11 #11 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068
N6 #18 N1 #13 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072
N6 #18 N5 #17 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE 981051407
New Structure Name/Conformational Index: CISMOG
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
PI PAIR ON O OR S 13
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
EXOCYCLIC MULT BOND 4 2
EXOCYCLIC MULT BOND 5 3
EXOCYCLIC MULT BOND 11 14
EXOCYCLIC MULT BOND 8 10
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
ENTER an OPTIMOL COMMAND or "HELP"
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 N5A N2 #3 N5A C1 #4 C5B
C2 #5 C5B C3 #6 CB H1 #7 HC C1B #8 C5B
C3B #9 CB N1B #10 N5A C2B #11 C5B H1B #12 HC
S1B #13 STHI N2B #14 N5A
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 65 N2 #3 65 C1 #4 64
C2 #5 64 C3 #6 37 H1 #7 5 C1B #8 64
C3B #9 37 N1B #10 65 C2B #11 64 H1B #12 5
S1B #13 44 N2B #14 65
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 C1B #8 0.000
C3B #9 0.000 N1B #10 0.000 C2B #11 0.000 H1B #12 0.000
S1B #13 0.000 N2B #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 C1 #4 0.289
C2 #5 0.289 C3 #6 -0.150 H1 #7 0.150 C1B #8 0.289
C3B #9 -0.150 N1B #10 -0.510 C2B #11 0.289 H1B #12 0.150
S1B #13 0.441 N2B #14 -0.510
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.82537
Bond Stretching 3.37325
Angle Bending 15.95974
Out-of-Plane Bending 0.00000
Stretch-Bend -2.91450
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 22.66685
vdW Attraction -12.87318
Net vdW 9.79367
Electrostatic 6.61321
RMS gradient = 1.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 44 65 0 1.674 1.684 -0.010 0.024 3.374
S1 #1 N2 #3 44 65 0 1.676 1.684 -0.008 0.016 3.374
N1 #2 C1 #4 65 64 0 1.325 1.335 -0.010 0.057 8.258
N2 #3 C2 #5 65 64 0 1.347 1.335 0.012 0.086 8.258
C1 #4 C2 #5 64 64 0 1.459 1.418 0.041 0.487 4.313
C1 #4 C1B #8 64 64 0 1.443 1.418 0.025 0.185 4.313
C2 #5 C3 #6 64 37 0 1.422 1.379 0.043 0.738 6.161
C3 #6 H1 #7 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #6 C3B #9 37 37 0 1.406 1.374 0.032 0.375 5.573
C1B #8 N1B #10 64 65 0 1.325 1.335 -0.010 0.057 8.258
C1B #8 C2B #11 64 64 0 1.459 1.418 0.041 0.486 4.313
C3B #9 C2B #11 37 64 0 1.422 1.379 0.043 0.737 6.161
C3B #9 H1B #12 37 5 0 1.086 1.084 0.002 0.001 5.306
N1B #10 S1B #13 65 44 0 1.674 1.684 -0.010 0.023 3.374
C2B #11 N2B #14 64 65 0 1.347 1.335 0.012 0.085 8.258
S1B #13 N2B #14 44 65 0 1.676 1.684 -0.008 0.016 3.374
TOTAL BOND STRAIN ENERGY = 3.3732
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 100.650 101.147 -0.497 0.008 1.530
S1 N1 #2 C1 44 65 64 0 102.730 103.829 -1.099 0.038 1.430
S1 N2 #3 C2 44 65 64 0 106.959 103.829 3.130 0.300 1.430
N1 C1 #4 C2 65 64 64 0 119.395 113.570 5.825 0.654 0.916
N1 C1 #4 C1B 65 64 64 0 123.806 113.570 10.236 1.954 0.916
C2 C1 #4 C1B 64 64 64 0 116.799 115.037 1.762 0.065 0.967
N2 C2 #5 C1 65 64 64 0 110.265 113.570 -3.305 0.224 0.916
N2 C2 #5 C3 65 64 37 0 124.959 134.844 -9.885 1.830 0.799
C1 C2 #5 C3 64 64 37 0 124.776 136.087 -11.311 2.584 0.854
C2 C3 #6 H1 64 37 5 0 120.401 121.446 -1.045 0.013 0.523
C2 C3 #6 C3B 64 37 37 0 118.425 112.567 5.858 0.305 0.423
H1 C3 #6 C3B 5 37 37 0 121.174 120.571 0.603 0.004 0.563
C1 C1B #8 N1B 64 64 65 0 123.804 113.570 10.234 1.953 0.916
C1 C1B #8 C2B 64 64 64 0 116.798 115.037 1.761 0.065 0.967
N1B C1B #8 C2B 65 64 64 0 119.398 113.570 5.828 0.654 0.916
C3 C3B #9 C2B 37 37 64 0 118.424 112.567 5.857 0.305 0.423
C3 C3B #9 H1B 37 37 5 0 121.177 120.571 0.606 0.005 0.563
C2B C3B #9 H1B 64 37 5 0 120.400 121.446 -1.046 0.013 0.523
C1B N1B #10 S1B 64 65 44 0 102.729 103.829 -1.100 0.038 1.430
C1B C2B #11 C3B 64 64 37 0 124.778 136.087 -11.309 2.583 0.854
C1B C2B #11 N2B 64 64 65 0 110.264 113.570 -3.306 0.224 0.916
C3B C2B #11 N2B 37 64 65 0 124.958 134.844 -9.886 1.830 0.799
N1B S1B #13 N2B 65 44 65 0 100.647 101.147 -0.500 0.008 1.530
C2B N2B #14 S1B 64 65 44 0 106.961 103.829 3.132 0.301 1.430
TOTAL ANGLE STRAIN ENERGY = 15.9597
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 100.650 -0.497 -0.010 0.004 0.300
N2 S1 #1 N1 65 44 65 0 100.650 -0.497 -0.008 0.003 0.300
S1 N1 #2 C1 44 65 64 0 102.730 -1.099 -0.010 0.022 0.816
C1 N1 #2 S1 64 65 44 0 102.730 -1.099 -0.010 0.015 0.543
S1 N2 #3 C2 44 65 64 0 106.959 3.130 -0.008 -0.051 0.816
C2 N2 #3 S1 64 65 44 0 106.959 3.130 0.012 0.052 0.543
N1 C1 #4 C2 65 64 64 0 119.395 5.825 -0.010 -0.057 0.403
C2 C1 #4 N1 64 64 65 0 119.395 5.825 0.041 0.048 0.079
N1 C1 #4 C1B 65 64 64 0 123.806 10.236 -0.010 -0.100 0.403
C1B C1 #4 N1 64 64 65 0 123.806 10.236 0.025 0.051 0.079
C2 C1 #4 C1B 64 64 64 0 116.799 1.762 0.041 0.055 0.300
C1B C1 #4 C2 64 64 64 0 116.799 1.762 0.025 0.033 0.300
N2 C2 #5 C1 65 64 64 0 110.265 -3.305 0.012 -0.041 0.403
C1 C2 #5 N2 64 64 65 0 110.265 -3.305 0.041 -0.027 0.079
N2 C2 #5 C3 65 64 37 0 124.959 -9.885 0.012 -0.091 0.300
C3 C2 #5 N2 37 64 65 0 124.959 -9.885 0.043 -0.317 0.300
C1 C2 #5 C3 64 64 37 0 124.776 -11.311 0.041 -0.442 0.377
C3 C2 #5 C1 37 64 64 0 124.776 -11.311 0.043 -0.335 0.277
C2 C3 #6 H1 64 37 5 0 120.401 -1.045 0.043 -0.041 0.364
H1 C3 #6 C2 5 37 64 0 120.401 -1.045 0.002 -0.001 0.167
C2 C3 #6 C3B 64 37 37 0 118.425 5.858 0.043 -0.143 -0.229
C3B C3 #6 C2 37 37 64 0 118.425 5.858 0.032 -0.106 -0.229
H1 C3 #6 C3B 5 37 37 0 121.174 0.603 0.002 0.001 0.279
C3B C3 #6 H1 37 37 5 0 121.174 0.603 0.032 0.012 0.250
C1 C1B #8 N1B 64 64 65 0 123.804 10.234 0.025 0.051 0.079
N1B C1B #8 C1 65 64 64 0 123.804 10.234 -0.010 -0.101 0.403
C1 C1B #8 C2B 64 64 64 0 116.798 1.761 0.025 0.033 0.300
C2B C1B #8 C1 64 64 64 0 116.798 1.761 0.041 0.055 0.300
N1B C1B #8 C2B 65 64 64 0 119.398 5.828 -0.010 -0.057 0.403
C2B C1B #8 N1B 64 64 65 0 119.398 5.828 0.041 0.048 0.079
C3 C3B #9 C2B 37 37 64 0 118.424 5.857 0.032 -0.106 -0.229
C2B C3B #9 C3 64 37 37 0 118.424 5.857 0.043 -0.143 -0.229
C3 C3B #9 H1B 37 37 5 0 121.177 0.606 0.032 0.012 0.250
H1B C3B #9 C3 5 37 37 0 121.177 0.606 0.002 0.001 0.279
C2B C3B #9 H1B 64 37 5 0 120.400 -1.046 0.043 -0.041 0.364
H1B C3B #9 C2B 5 37 64 0 120.400 -1.046 0.002 -0.001 0.167
C1B N1B #10 S1B 64 65 44 0 102.729 -1.100 -0.010 0.015 0.543
S1B N1B #10 C1B 44 65 64 0 102.729 -1.100 -0.010 0.022 0.816
C1B C2B #11 C3B 64 64 37 0 124.778 -11.309 0.041 -0.441 0.377
C3B C2B #11 C1B 37 64 64 0 124.778 -11.309 0.043 -0.335 0.277
C1B C2B #11 N2B 64 64 65 0 110.264 -3.306 0.041 -0.027 0.079
N2B C2B #11 C1B 65 64 64 0 110.264 -3.306 0.012 -0.041 0.403
C3B C2B #11 N2B 37 64 65 0 124.958 -9.886 0.043 -0.317 0.300
N2B C2B #11 C3B 65 64 37 0 124.958 -9.886 0.012 -0.090 0.300
N1B S1B #13 N2B 65 44 65 0 100.647 -0.500 -0.010 0.004 0.300
N2B S1B #13 N1B 65 44 65 0 100.647 -0.500 -0.008 0.003 0.300
C2B N2B #14 S1B 64 65 44 0 106.961 3.132 0.012 0.052 0.543
S1B N2B #14 C2B 44 65 64 0 106.961 3.132 -0.008 -0.051 0.816
TOTAL STRETCH-BEND STRAIN ENERGY = -2.9145
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C1B #8 65 64 64 64 0.000 0.000 0.040
N1 C1 C1B C2 #5 65 64 64 64 0.000 0.000 0.040
C2 C1 C1B N1 #2 64 64 64 65 0.000 0.000 0.040
N2 C2 C1 C3 #6 65 64 64 37 0.000 0.000 0.040
N2 C2 C3 C1 #4 65 64 37 64 0.000 0.000 0.040
C1 C2 C3 N2 #3 64 64 37 65 0.000 0.000 0.040
C2 C3 H1 C3B #9 64 37 5 37 0.000 0.000 0.012
C2 C3 C3B H1 #7 64 37 37 5 0.000 0.000 0.012
H1 C3 C3B C2 #5 5 37 37 64 0.000 0.000 0.012
C1 C1B N1B C2B #11 64 64 65 64 0.000 0.000 0.040
C1 C1B C2B N1B #10 64 64 64 65 0.000 0.000 0.040
N1B C1B C2B C1 #4 65 64 64 64 0.000 0.000 0.040
C3 C3B C2B H1B #12 37 37 64 5 0.000 0.000 0.012
C3 C3B H1B C2B #11 37 37 5 64 0.000 0.000 0.012
C2B C3B H1B C3 #6 64 37 5 37 0.000 0.000 0.012
C1B C2B C3B N2B #14 64 64 37 65 0.000 0.000 0.040
C1B C2B N2B C3B #9 64 64 65 37 0.000 0.000 0.040
C3B C2B N2B C1B #8 37 64 65 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 C1 #4 C2 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
S1 N1 #2 C1 #4 C1B 44 65 64 64 0 179.997 0.000 0.000 7.000 0.000
S1 N2 #3 C2 #5 C1 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000
S1 N2 #3 C2 #5 C3 44 65 64 37 0 -179.997 0.000 0.000 7.000 0.000
N1 S1 #1 N2 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000
N1 C1 #4 C2 #5 N2 65 64 64 65 0 0.003 0.000 0.000 7.000 0.000
N1 C1 #4 C2 #5 C3 65 64 64 37 0 179.998 0.000 0.000 7.000 0.000
N1 C1 #4 C1B #8 N1B 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000
N1 C1 #4 C1B #8 C2B 65 64 64 64 0 179.999 0.000 0.000 7.000 0.000
N2 S1 #1 N1 #2 C1 65 44 65 64 0 0.001 0.000 0.000 7.000 0.000
N2 C2 #5 C1 #4 C1B 65 64 64 64 0 -179.997 0.000 0.000 7.000 0.000
N2 C2 #5 C3 #6 H1 65 64 37 5 0 -0.004 0.000 0.000 7.000 0.000
N2 C2 #5 C3 #6 C3B 65 64 37 37 0 179.998 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 H1 64 64 37 5 0 -179.998 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 C3B 64 64 37 37 0 0.004 0.000 0.000 7.000 0.000
C1 C1B #8 N1B #10 S1B 64 64 65 44 0 179.999 0.000 0.000 7.000 0.000
C1 C1B #8 C2B #11 C3B 64 64 64 37 0 0.003 0.000 0.000 7.000 0.000
C1 C1B #8 C2B #11 N2B 64 64 64 65 0 -179.997 0.000 0.000 7.000 0.000
C2 C1 #4 C1B #8 N1B 64 64 64 65 0 -179.996 0.000 0.000 7.000 0.000
C2 C1 #4 C1B #8 C2B 64 64 64 64 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #6 C3B #9 C2B 64 37 37 64 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #6 C3B #9 H1B 64 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 C1B 37 64 64 64 0 -0.002 0.000 0.000 7.000 0.000
C3 C3B #9 C2B #11 C1B 37 37 64 64 0 -0.001 0.000 0.000 7.000 0.000
C3 C3B #9 C2B #11 N2B 37 37 64 65 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #6 C3B #9 C2B 5 37 37 64 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #6 C3B #9 H1B 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C1B N1B #10 S1B #13 N2B 64 65 44 65 0 -0.004 0.000 0.000 7.000 0.000
C1B C2B #11 C3B #9 H1B 64 64 37 5 0 179.996 0.000 0.000 7.000 0.000
C1B C2B #11 N2B #14 S1B 64 64 65 44 0 -0.001 0.000 0.000 7.000 0.000
C3B C2B #11 C1B #8 N1B 37 64 64 65 0 179.998 0.000 0.000 7.000 0.000
C3B C2B #11 N2B #14 S1B 37 64 65 44 0 179.999 0.000 0.000 7.000 0.000
N1B C1B #8 C2B #11 N2B 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000
N1B S1B #13 N2B #14 C2B 65 44 65 64 0 0.003 0.000 0.000 7.000 0.000
C2B C1B #8 N1B #10 S1B 64 64 65 44 0 0.004 0.000 0.000 7.000 0.000
H1B C3B #9 C2B #11 N2B 5 37 64 65 0 -0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.407 9.794 22.667 -12.873 6.613 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #6 S1 #1 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134
C3 #6 N1 #2 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068
H1 #7 S1 #1 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044
H1 #7 N2 #3 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030
H1 #7 C1 #4 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025
C1B #8 S1 #1 3.776 0.032 0.642 -0.610 8.298 4.286 0.134
C1B #8 N2 #3 3.626 -0.008 0.273 -0.281 -9.968 4.055 0.068
C1B #8 C3 #6 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068
C1B #8 H1 #7 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025
C3B #9 S1 #1 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134
C3B #9 N1 #2 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068
C3B #9 N2 #3 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068
C3B #9 C1 #4 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068
N1B #10 S1 #1 4.520 -0.107 0.045 -0.151 -16.341 4.162 0.130
N1B #10 N1 #2 2.918 1.123 2.052 -0.929 21.785 3.890 0.072
N1B #10 C2 #5 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068
N1B #10 C3 #6 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068
N1B #10 C3B #9 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068
C2B #11 S1 #1 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134
C2B #11 N1 #2 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068
C2B #11 N2 #3 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068
C2B #11 C2 #5 2.759 4.482 6.492 -2.010 7.395 4.193 0.068
C2B #11 H1 #7 3.426 -0.008 0.087 -0.095 3.104 3.793 0.025
H1B #12 C1 #4 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025
H1B #12 C2 #5 3.426 -0.008 0.087 -0.095 3.103 3.793 0.025
H1B #12 H1 #7 2.530 0.032 0.154 -0.123 2.172 2.970 0.022
H1B #12 C1B #8 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025
S1B #13 N1 #2 4.520 -0.107 0.045 -0.151 -16.340 4.162 0.130
S1B #13 C1 #4 3.776 0.032 0.642 -0.610 8.299 4.286 0.134
S1B #13 C2 #5 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134
S1B #13 C3 #6 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134
S1B #13 C3B #9 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134
S1B #13 H1B #12 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044
N2B #14 C1 #4 3.626 -0.008 0.273 -0.281 -9.969 4.055 0.068
N2B #14 C2 #5 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068
N2B #14 C3 #6 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068
N2B #14 H1B #12 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE 981051407
New Structure Name/Conformational Index: CISPOJ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 13
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
EXOCYCLIC MULT BOND 2 1
EXOCYCLIC MULT BOND 3 4
SUBRING 2 ALSO RECOGNIZED AS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 12
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A
N1 #9 N5B N2 #10 N5B N3 #11 N5A N4 #12 NPYL
N5 #13 NPYL N6 #14 N5A N7 #15 NO2 N8 #16 NO2
O1 #17 O2N O2 #18 O2N O3 #19 O2N O4 #20 O2N
H1 #21 HC H5 #22 HC H7 #23 HC H4 #24 HPYL
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63
N1 #9 66 N2 #10 66 N3 #11 65 N4 #12 39
N5 #13 39 N6 #14 65 N7 #15 45 N8 #16 45
O1 #17 32 O2 #18 32 O3 #19 32 O4 #20 32
H1 #21 5 H5 #22 5 H7 #23 5 H4 #24 23
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000
N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000
O1 #17 0.000 O2 #18 0.000 O3 #19 0.000 O4 #20 0.000
H1 #21 0.000 H5 #22 0.000 H7 #23 0.000 H4 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.150 C2 #2 -0.152 C3 #3 0.000 C4 #4 0.133
C5 #5 -0.150 C6 #6 0.133 C7 #7 0.139 C8 #8 0.111
N1 #9 -0.338 N2 #10 0.000 N3 #11 -0.418 N4 #12 0.300
N5 #13 0.646 N6 #14 -0.707 N7 #15 0.907 N8 #16 0.907
O1 #17 -0.520 O2 #18 -0.520 O3 #19 -0.520 O4 #20 -0.520
H1 #21 0.150 H5 #22 0.150 H7 #23 0.150 H4 #24 0.270
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.57229
Bond Stretching 3.54234
Angle Bending 9.95743
Out-of-Plane Bending 0.00145
Stretch-Bend 0.87098
Bond Torsion
Rotatable Bonds 1.55346
Ring Bonds 0.00648
Total Torsion 1.55994
Nonbonded
vdW Repulsion 59.22066
vdW Attraction -29.81226
Net vdW 29.40840
Electrostatic 24.23176
RMS gradient = 3.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 63 0 1.410 1.372 0.038 0.596 6.095
C1 #1 C6 #6 37 37 0 1.408 1.374 0.034 0.430 5.573
C1 #1 H1 #21 37 5 0 1.090 1.084 0.006 0.011 5.306
C2 #2 C3 #3 63 64 0 1.398 1.377 0.021 0.227 7.118
C2 #2 N5 #13 63 39 0 1.386 1.364 0.022 0.205 6.301
C3 #3 C4 #4 64 37 0 1.412 1.379 0.033 0.457 6.161
C3 #3 C7 #7 64 64 0 1.414 1.418 -0.004 0.004 4.313
C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.337 5.573
C4 #4 N7 #15 37 45 0 1.459 1.431 0.028 0.252 4.705
C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.228 5.573
C5 #5 H5 #22 37 5 0 1.090 1.084 0.006 0.013 5.306
C6 #6 N8 #16 37 45 0 1.472 1.431 0.041 0.527 4.705
C7 #7 N6 #14 64 65 0 1.334 1.335 -0.001 0.001 8.258
C7 #7 H7 #23 64 5 0 1.085 1.080 0.005 0.009 5.506
C8 #8 N1 #9 63 66 0 1.313 1.313 0.000 0.000 8.326
C8 #8 N4 #12 63 39 0 1.358 1.364 -0.006 0.014 6.301
C8 #8 N5 #13 63 39 1 1.376 1.369 0.007 0.023 6.137
N1 #9 N2 #10 66 66 0 1.378 1.368 0.010 0.027 3.874
N2 #10 N3 #11 66 65 0 1.329 1.323 0.006 0.019 7.243
N3 #11 N4 #12 65 39 0 1.341 1.339 0.002 0.001 5.513
N4 #12 H4 #24 39 23 0 1.014 1.012 0.002 0.001 7.112
N5 #13 N6 #14 39 65 0 1.355 1.339 0.016 0.101 5.513
N7 #15 O1 #17 45 32 0 1.237 1.233 0.004 0.013 9.420
N7 #15 O2 #18 45 32 0 1.237 1.233 0.004 0.014 9.420
N8 #16 O3 #19 45 32 0 1.238 1.233 0.005 0.018 9.420
N8 #16 O4 #20 45 32 0 1.237 1.233 0.004 0.013 9.420
TOTAL BOND STRAIN ENERGY = 3.5423
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 63 37 37 0 117.771 111.243 6.528 0.426 0.478
C2 C1 #1 H1 63 37 5 0 120.690 121.238 -0.548 0.005 0.702
C6 C1 #1 H1 37 37 5 0 121.539 120.571 0.968 0.011 0.563
C1 C2 #2 C3 37 63 64 0 122.275 122.881 -0.606 0.005 0.679
C1 C2 #2 N5 37 63 39 0 131.973 132.046 -0.073 0.000 1.011
C3 C2 #2 N5 64 63 39 0 105.752 107.255 -1.503 0.041 0.813
C2 C3 #3 C4 63 64 37 0 118.149 117.966 0.183 0.001 0.906
C2 C3 #3 C7 63 64 64 0 104.203 108.239 -4.036 0.318 0.866
C4 C3 #3 C7 37 64 64 0 137.646 136.087 1.559 0.045 0.854
C3 C4 #4 C5 64 37 37 0 121.137 112.567 8.570 0.640 0.423
C3 C4 #4 N7 64 37 45 0 119.140 110.199 8.941 1.899 1.156
C5 C4 #4 N7 37 37 45 0 119.720 112.337 7.383 1.263 1.114
C4 C5 #5 C6 37 37 37 0 119.079 119.977 -0.898 0.012 0.669
C4 C5 #5 H5 37 37 5 0 120.133 120.571 -0.438 0.002 0.563
C6 C5 #5 H5 37 37 5 0 120.789 120.571 0.218 0.001 0.563
C1 C6 #6 C5 37 37 37 0 121.588 119.977 1.611 0.038 0.669
C1 C6 #6 N8 37 37 45 0 119.155 112.337 6.818 1.081 1.114
C5 C6 #6 N8 37 37 45 0 119.257 112.337 6.920 1.113 1.114
C3 C7 #7 N6 64 64 65 0 113.037 113.570 -0.533 0.006 0.916
C3 C7 #7 H7 64 64 5 0 128.521 127.405 1.116 0.015 0.546
N6 C7 #7 H7 65 64 5 0 118.442 118.412 0.030 0.000 0.664
N1 C8 #8 N4 66 63 39 0 109.183 110.865 -1.682 0.063 1.012
N1 C8 #8 N5 66 63 39 1 127.370 120.834 6.536 0.979 1.095
N4 C8 #8 N5 39 63 39 1 123.447 119.174 4.273 0.429 1.105
C8 N1 #9 N2 63 66 66 0 105.173 106.735 -1.562 0.076 1.406
N1 N2 #10 N3 66 66 65 0 111.179 111.306 -0.127 0.001 1.932
N2 N3 #11 N4 66 65 39 0 105.150 106.360 -1.210 0.051 1.589
C8 N4 #12 N3 63 39 65 0 109.315 112.087 -2.772 0.220 1.284
C8 N4 #12 H4 63 39 23 0 129.500 127.770 1.730 0.036 0.551
N3 N4 #12 H4 65 39 23 0 121.184 118.352 2.832 0.130 0.752
C2 N5 #13 C8 63 39 63 1 130.236 128.078 2.158 0.089 0.887
C2 N5 #13 N6 63 39 65 0 112.807 112.087 0.720 0.015 1.284
C8 N5 #13 N6 63 39 65 1 116.957 117.990 -1.033 0.027 1.146
C7 N6 #14 N5 64 65 39 0 104.200 101.550 2.650 0.263 1.738
C4 N7 #15 O1 37 45 32 0 117.902 117.857 0.045 0.000 1.298
C4 N7 #15 O2 37 45 32 0 117.125 117.857 -0.732 0.015 1.298
O1 N7 #15 O2 32 45 32 0 124.973 128.036 -3.063 0.308 1.467
C6 N8 #16 O3 37 45 32 0 117.428 117.857 -0.429 0.005 1.298
C6 N8 #16 O4 37 45 32 0 117.692 117.857 -0.165 0.001 1.298
O3 N8 #16 O4 32 45 32 0 124.879 128.036 -3.157 0.328 1.467
TOTAL ANGLE STRAIN ENERGY = 9.9574
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 63 37 37 0 117.771 6.528 0.038 -0.135 -0.215
C6 C1 #1 C2 37 37 63 0 117.771 6.528 0.034 -0.096 -0.173
C2 C1 #1 H1 63 37 5 0 120.690 -0.548 0.038 -0.023 0.434
H1 C1 #1 C2 5 37 63 0 120.690 -0.548 0.006 -0.002 0.216
C6 C1 #1 H1 37 37 5 0 121.539 0.968 0.034 0.021 0.250
H1 C1 #1 C6 5 37 37 0 121.539 0.968 0.006 0.004 0.279
C1 C2 #2 C3 37 63 64 0 122.275 -0.606 0.038 0.003 -0.045
C3 C2 #2 C1 64 63 37 0 122.275 -0.606 0.021 -0.016 0.497
C1 C2 #2 N5 37 63 39 0 131.973 -0.073 0.038 -0.001 0.178
N5 C2 #2 C1 39 63 37 0 131.973 -0.073 0.022 -0.002 0.523
C3 C2 #2 N5 64 63 39 0 105.752 -1.503 0.021 -0.033 0.409
N5 C2 #2 C3 39 63 64 0 105.752 -1.503 0.022 -0.035 0.422
C2 C3 #3 C4 63 64 37 0 118.149 0.183 0.021 0.003 0.299
C4 C3 #3 C2 37 64 63 0 118.149 0.183 0.033 0.001 0.059
C2 C3 #3 C7 63 64 64 0 104.203 -4.036 0.021 -0.045 0.206
C7 C3 #3 C2 64 64 63 0 104.203 -4.036 -0.004 0.001 0.030
C4 C3 #3 C7 37 64 64 0 137.646 1.559 0.033 0.036 0.277
C7 C3 #3 C4 64 64 37 0 137.646 1.559 -0.004 -0.005 0.377
C3 C4 #4 C5 64 37 37 0 121.137 8.570 0.033 -0.164 -0.229
C5 C4 #4 C3 37 37 64 0 121.137 8.570 0.030 -0.147 -0.229
C3 C4 #4 N7 64 37 45 0 119.140 8.941 0.033 0.223 0.300
N7 C4 #4 C3 45 37 64 0 119.140 8.941 0.028 0.189 0.300
C5 C4 #4 N7 37 37 45 0 119.720 7.383 0.030 0.166 0.300
N7 C4 #4 C5 45 37 37 0 119.720 7.383 0.028 0.156 0.300
C4 C5 #5 C6 37 37 37 0 119.079 -0.898 0.030 0.028 -0.411
C6 C5 #5 C4 37 37 37 0 119.079 -0.898 0.024 0.023 -0.411
C4 C5 #5 H5 37 37 5 0 120.133 -0.438 0.030 -0.008 0.250
H5 C5 #5 C4 5 37 37 0 120.133 -0.438 0.006 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 120.789 0.218 0.024 0.003 0.250
H5 C5 #5 C6 5 37 37 0 120.789 0.218 0.006 0.001 0.279
C1 C6 #6 C5 37 37 37 0 121.588 1.611 0.034 -0.056 -0.411
C5 C6 #6 C1 37 37 37 0 121.588 1.611 0.024 -0.041 -0.411
C1 C6 #6 N8 37 37 45 0 119.155 6.818 0.034 0.174 0.300
N8 C6 #6 C1 45 37 37 0 119.155 6.818 0.041 0.211 0.300
C5 C6 #6 N8 37 37 45 0 119.257 6.920 0.024 0.127 0.300
N8 C6 #6 C5 45 37 37 0 119.257 6.920 0.041 0.214 0.300
C3 C7 #7 N6 64 64 65 0 113.037 -0.533 -0.004 0.000 0.079
N6 C7 #7 C3 65 64 64 0 113.037 -0.533 -0.001 0.001 0.403
C3 C7 #7 H7 64 64 5 0 128.521 1.116 -0.004 -0.004 0.369
H7 C7 #7 C3 5 64 64 0 128.521 1.116 0.005 0.001 0.085
N6 C7 #7 H7 65 64 5 0 118.442 0.030 -0.001 0.000 0.436
H7 C7 #7 N6 5 64 65 0 118.442 0.030 0.005 0.000 0.051
N1 C8 #8 N4 66 63 39 0 109.183 -1.682 0.000 0.000 0.525
N4 C8 #8 N1 39 63 66 0 109.183 -1.682 -0.006 0.010 0.436
N1 C8 #8 N5 66 63 39 1 127.370 6.536 0.000 -0.001 0.300
N5 C8 #8 N1 39 63 66 1 127.370 6.536 0.007 0.036 0.300
N4 C8 #8 N5 39 63 39 1 123.447 4.273 -0.006 -0.018 0.300
N5 C8 #8 N4 39 63 39 1 123.447 4.273 0.007 0.024 0.300
C8 N1 #9 N2 63 66 66 0 105.173 -1.562 0.000 0.000 0.234
N2 N1 #9 C8 66 66 63 0 105.173 -1.562 0.010 -0.003 0.077
N1 N2 #10 N3 66 66 65 0 111.179 -0.127 0.010 0.000 0.101
N3 N2 #10 N1 65 66 66 0 111.179 -0.127 0.006 0.000 0.199
N2 N3 #11 N4 66 65 39 0 105.150 -1.210 0.006 -0.005 0.258
N4 N3 #11 N2 39 65 66 0 105.150 -1.210 0.002 -0.002 0.397
C8 N4 #12 N3 63 39 65 0 109.315 -2.772 -0.006 0.029 0.741
N3 N4 #12 C8 65 39 63 0 109.315 -2.772 0.002 -0.006 0.506
C8 N4 #12 H4 63 39 23 0 129.500 1.730 -0.006 -0.010 0.422
H4 N4 #12 C8 23 39 63 0 129.500 1.730 0.002 -0.001 -0.131
N3 N4 #12 H4 65 39 23 0 121.184 2.832 0.002 0.004 0.281
H4 N4 #12 N3 23 39 65 0 121.184 2.832 0.002 -0.001 -0.122
C2 N5 #13 C8 63 39 63 1 130.236 2.158 0.022 0.035 0.300
C8 N5 #13 C2 63 39 63 1 130.236 2.158 0.007 0.012 0.300
C2 N5 #13 N6 63 39 65 0 112.807 0.720 0.022 0.029 0.741
N6 N5 #13 C2 65 39 63 0 112.807 0.720 0.016 0.015 0.506
C8 N5 #13 N6 63 39 65 1 116.957 -1.033 0.007 -0.006 0.300
N6 N5 #13 C8 65 39 63 1 116.957 -1.033 0.016 -0.013 0.300
C7 N6 #14 N5 64 65 39 0 104.200 2.650 -0.001 -0.004 0.644
N5 N6 #14 C7 39 65 64 0 104.200 2.650 0.016 0.057 0.528
C4 N7 #15 O1 37 45 32 0 117.902 0.045 0.028 0.001 0.300
O1 N7 #15 C4 32 45 37 0 117.902 0.045 0.004 0.000 0.300
C4 N7 #15 O2 37 45 32 0 117.125 -0.732 0.028 -0.015 0.300
O2 N7 #15 C4 32 45 37 0 117.125 -0.732 0.004 -0.002 0.300
O1 N7 #15 O2 32 45 32 0 124.973 -3.063 0.004 -0.010 0.300
O2 N7 #15 O1 32 45 32 0 124.973 -3.063 0.004 -0.010 0.300
C6 N8 #16 O3 37 45 32 0 117.428 -0.429 0.041 -0.013 0.300
O3 N8 #16 C6 32 45 37 0 117.428 -0.429 0.005 -0.002 0.300
C6 N8 #16 O4 37 45 32 0 117.692 -0.165 0.041 -0.005 0.300
O4 N8 #16 C6 32 45 37 0 117.692 -0.165 0.004 -0.001 0.300
O3 N8 #16 O4 32 45 32 0 124.879 -3.157 0.005 -0.012 0.300
O4 N8 #16 O3 32 45 32 0 124.879 -3.157 0.004 -0.010 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8710
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H1 #21 63 37 37 5 0.000 0.000 0.008
C2 C1 H1 C6 #6 63 37 5 37 0.000 0.000 0.008
C6 C1 H1 C2 #2 37 37 5 63 0.000 0.000 0.008
C1 C2 C3 N5 #13 37 63 64 39 0.000 0.000 0.010
C1 C2 N5 C3 #3 37 63 39 64 0.000 0.000 0.010
C3 C2 N5 C1 #1 64 63 39 37 0.000 0.000 0.010
C2 C3 C4 C7 #7 63 64 37 64 -0.400 0.000 -0.011
C2 C3 C7 C4 #4 63 64 64 37 0.364 0.000 -0.011
C4 C3 C7 C2 #2 37 64 64 63 -0.523 0.000 -0.011
C3 C4 C5 N7 #15 64 37 37 45 -0.543 0.000 0.035
C3 C4 N7 C5 #5 64 37 45 37 0.532 0.000 0.035
C5 C4 N7 C3 #3 37 37 45 64 -0.535 0.000 0.035
C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 N8 #16 37 37 37 45 -0.071 0.000 0.035
C1 C6 N8 C5 #5 37 37 45 37 0.069 0.000 0.035
C5 C6 N8 C1 #1 37 37 45 37 -0.069 0.000 0.035
C3 C7 N6 H7 #23 64 64 65 5 0.000 0.000 0.052
C3 C7 H7 N6 #14 64 64 5 65 0.000 0.000 0.052
N6 C7 H7 C3 #3 65 64 5 64 0.000 0.000 0.052
N1 C8 N4 N5 #13 66 63 39 39 0.000 0.000 0.050
N1 C8 N5 N4 #12 66 63 39 39 0.059 0.000 0.050
N4 C8 N5 N1 #9 39 63 39 66 0.000 0.000 0.050
C8 N4 N3 H4 #24 63 39 65 23 0.000 0.000 0.021
C8 N4 H4 N3 #11 63 39 23 65 0.000 0.000 0.021
N3 N4 H4 C8 #8 65 39 23 63 0.000 0.000 0.021
C2 N5 C8 N6 #14 63 39 63 65 0.136 0.000 0.020
C2 N5 N6 C8 #8 63 39 65 63 -0.112 0.000 0.020
C8 N5 N6 C2 #2 63 39 65 63 0.116 0.000 0.020
C4 N7 O1 O2 #18 37 45 32 32 -0.289 0.000 0.150
C4 N7 O2 O1 #17 37 45 32 32 0.287 0.000 0.150
O1 N7 O2 C4 #4 32 45 32 37 -0.312 0.000 0.150
C6 N8 O3 O4 #20 37 45 32 32 0.000 0.000 0.150
C6 N8 O4 O3 #19 37 45 32 32 0.000 0.000 0.150
O3 N8 O4 C6 #6 32 45 32 37 0.000 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0014
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 63 64 37 0 0.034 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 C7 37 63 64 64 0 179.621 0.000 0.000 7.000 0.000
C1 C2 #2 N5 #13 C8 37 63 39 63 0 0.418 0.000 0.000 4.000 0.000
C1 C2 #2 N5 #13 N6 37 63 39 65 0 -179.435 0.000 0.000 4.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.161 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000
C1 C6 #6 N8 #16 O3 37 37 45 32 0 -172.094 0.034 0.000 1.800 0.000
C1 C6 #6 N8 #16 O4 37 37 45 32 0 7.871 0.034 0.000 1.800 0.000
C2 C1 #1 C6 #6 C5 63 37 37 37 0 0.035 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 N8 63 37 37 45 0 179.954 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 63 64 37 37 0 0.170 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N7 63 64 37 45 0 179.548 0.000 0.000 7.000 0.000
C2 C3 #3 C7 #7 N6 63 64 64 65 0 0.094 0.000 0.000 7.000 0.000
C2 C3 #3 C7 #7 H7 63 64 64 5 0 -179.899 0.000 0.000 7.000 0.000
C2 N5 #13 C8 #8 N1 63 39 63 66 1 0.100 0.000 0.000 6.000 0.000
C2 N5 #13 C8 #8 N4 63 39 63 39 1 -179.972 0.000 0.000 6.000 0.000
C2 N5 #13 N6 #14 C7 63 39 65 64 0 -0.493 0.000 0.000 4.000 0.000
C3 C2 #2 C1 #1 C6 64 63 37 37 0 -0.135 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 H1 64 63 37 5 0 179.899 0.000 0.000 7.000 0.000
C3 C2 #2 N5 #13 C8 64 63 39 63 0 -179.586 0.000 0.000 4.000 0.000
C3 C2 #2 N5 #13 N6 64 63 39 65 0 0.561 0.000 0.000 4.000 0.000
C3 C4 #4 C5 #5 C6 64 37 37 37 0 -0.266 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 64 37 37 5 0 179.776 0.000 0.000 7.000 0.000
C3 C4 #4 N7 #15 O1 64 37 45 32 0 26.824 0.367 0.000 1.800 0.000
C3 C4 #4 N7 #15 O2 64 37 45 32 0 -153.501 0.358 0.000 1.800 0.000
C3 C7 #7 N6 #14 N5 64 64 65 39 0 0.234 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.962 0.000 0.000 7.000 0.000
C4 C3 #3 C7 #7 N6 37 64 64 65 0 179.554 0.000 0.000 7.000 0.000
C4 C3 #3 C7 #7 H7 37 64 64 5 0 -0.439 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 N8 37 37 37 45 0 -179.758 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C7 37 37 64 64 0 -179.236 0.001 0.000 7.000 0.000
C5 C4 #4 N7 #15 O1 37 37 45 32 0 -153.789 0.351 0.000 1.800 0.000
C5 C4 #4 N7 #15 O2 37 37 45 32 0 25.886 0.343 0.000 1.800 0.000
C5 C6 #6 C1 #1 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 N8 #16 O3 37 37 45 32 0 7.827 0.033 0.000 1.800 0.000
C5 C6 #6 N8 #16 O4 37 37 45 32 0 -172.208 0.033 0.000 1.800 0.000
C6 C1 #1 C2 #2 N5 37 37 63 39 0 179.861 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 N7 37 37 37 45 0 -179.640 0.000 0.000 7.000 0.000
C7 C3 #3 C2 #2 N5 64 64 63 39 0 -0.375 0.000 0.000 7.000 0.000
C7 C3 #3 C4 #4 N7 64 64 37 45 0 0.142 0.000 0.000 7.000 0.000
C7 N6 #14 N5 #13 C8 64 65 39 63 0 179.633 0.000 0.000 4.000 0.000
C8 N1 #9 N2 #10 N3 63 66 66 65 0 -0.015 0.000 0.000 7.000 0.000
C8 N4 #12 N3 #11 N2 63 39 65 66 0 0.016 0.000 0.000 4.000 0.000
N1 C8 #8 N4 #12 N3 66 63 39 65 0 -0.026 0.000 0.000 4.000 0.000
N1 C8 #8 N4 #12 H4 66 63 39 23 0 179.948 0.000 0.000 4.000 0.000
N1 C8 #8 N5 #13 N6 66 63 39 65 1 179.948 0.000 0.000 6.000 0.000
N1 N2 #10 N3 #11 N4 66 66 65 39 0 -0.001 0.000 0.000 7.000 0.000
N2 N1 #9 C8 #8 N4 66 66 63 39 0 0.024 0.000 0.000 7.000 0.000
N2 N1 #9 C8 #8 N5 66 66 63 39 0 179.961 0.000 0.000 7.000 0.000
N2 N3 #11 N4 #12 H4 66 65 39 23 0 -179.960 0.000 0.000 4.000 0.000
N3 N4 #12 C8 #8 N5 65 39 63 39 0 -179.966 0.000 0.000 4.000 0.000
N4 C8 #8 N5 #13 N6 39 63 39 65 1 -0.124 0.000 0.000 6.000 0.000
N5 C2 #2 C1 #1 H1 39 63 37 5 0 -0.106 0.000 0.000 7.000 0.000
N5 C8 #8 N4 #12 H4 39 63 39 23 0 0.007 0.000 0.000 4.000 0.000
N5 N6 #14 C7 #7 H7 39 65 64 5 0 -179.772 0.000 0.000 7.000 0.000
N7 C4 #4 C5 #5 H5 45 37 37 5 0 0.402 0.000 0.000 7.000 0.000
N8 C6 #6 C1 #1 H1 45 37 37 5 0 -0.080 0.000 0.000 7.000 0.000
N8 C6 #6 C5 #5 H5 45 37 37 5 0 0.200 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.5599
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
55.194 29.408 59.221 -29.812 24.232 1.553
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.818 3.648 5.405 -1.756 -1.732 4.193 0.068
C5 #5 C2 #2 2.798 3.915 5.754 -1.838 1.989 4.193 0.068
C6 #6 C3 #3 2.814 3.707 5.481 -1.774 0.000 4.193 0.068
C7 #7 C1 #1 3.580 0.092 0.472 -0.379 -1.429 4.193 0.068
C7 #7 C5 #5 3.844 -0.037 0.202 -0.239 -1.332 4.193 0.068
C7 #7 C6 #6 4.188 -0.068 0.069 -0.137 1.447 4.193 0.068
C8 #8 C1 #1 3.218 0.771 1.525 -0.754 -1.263 4.193 0.068
C8 #8 C3 #3 3.576 0.095 0.477 -0.382 0.000 4.193 0.068
C8 #8 C6 #6 4.596 -0.054 0.021 -0.074 1.050 4.193 0.068
C8 #8 C7 #7 3.416 0.289 0.802 -0.513 1.102 4.193 0.068
N1 #9 C1 #1 3.205 0.298 0.791 -0.493 5.174 3.955 0.063
N1 #9 C2 #2 3.068 0.612 1.264 -0.653 4.094 3.955 0.063
N1 #9 C3 #3 4.378 -0.048 0.017 -0.065 0.000 3.955 0.063
N1 #9 C7 #7 4.533 -0.041 0.011 -0.051 -3.401 3.955 0.063
N2 #10 C2 #2 4.377 -0.048 0.017 -0.065 0.000 3.955 0.063
N4 #12 C1 #1 4.570 -0.051 0.017 -0.067 -3.230 4.095 0.069
N4 #12 C2 #2 3.731 -0.032 0.221 -0.253 -2.991 4.095 0.069
N4 #12 C3 #3 4.585 -0.050 0.016 -0.066 0.000 4.095 0.069
N4 #12 C7 #7 4.046 -0.069 0.080 -0.149 3.371 4.095 0.069
N5 #13 C4 #4 3.551 0.051 0.400 -0.349 5.939 4.095 0.069
N5 #13 C5 #5 4.160 -0.068 0.056 -0.124 -7.639 4.095 0.069
N5 #13 C6 #6 3.760 -0.040 0.201 -0.240 5.613 4.095 0.069
N5 #13 N2 #10 3.488 -0.034 0.217 -0.251 0.000 3.823 0.069
N5 #13 N3 #11 3.519 -0.008 0.292 -0.300 -18.832 3.938 0.072
N6 #14 C1 #1 3.664 -0.022 0.241 -0.263 7.109 4.055 0.068
N6 #14 C4 #4 3.692 -0.031 0.220 -0.250 -6.257 4.055 0.068
N6 #14 C5 #5 4.678 -0.043 0.010 -0.053 7.446 4.055 0.068
N6 #14 C6 #6 4.649 -0.044 0.011 -0.055 -6.643 4.055 0.068
N6 #14 N1 #9 3.583 -0.063 0.132 -0.195 16.382 3.767 0.070
N6 #14 N3 #11 4.060 -0.067 0.042 -0.109 23.873 3.890 0.072
N6 #14 N4 #12 2.740 2.713 4.208 -1.495 -18.900 3.938 0.072
N7 #15 C1 #1 4.277 -0.065 0.042 -0.107 -10.440 4.115 0.069
N7 #15 C2 #2 3.746 -0.031 0.224 -0.256 -9.022 4.115 0.069
N7 #15 C6 #6 3.752 -0.033 0.220 -0.253 7.903 4.115 0.069
N7 #15 C7 #7 3.184 0.699 1.429 -0.730 9.695 4.115 0.069
N7 #15 N6 #14 4.468 -0.050 0.015 -0.065 -47.122 3.962 0.072
N8 #16 C2 #2 3.763 -0.036 0.212 -0.248 -8.982 4.115 0.069
N8 #16 C3 #3 4.286 -0.065 0.041 -0.106 0.000 4.115 0.069
N8 #16 C4 #4 3.761 -0.036 0.213 -0.249 7.883 4.115 0.069
O1 #17 C2 #2 4.161 -0.059 0.033 -0.092 6.216 3.955 0.064
O1 #17 C3 #3 2.782 2.159 3.408 -1.248 0.000 3.955 0.064
O1 #17 C5 #5 3.543 -0.010 0.254 -0.264 5.407 3.955 0.064
O1 #17 C7 #7 2.948 1.088 1.951 -0.863 -7.995 3.955 0.064
O1 #17 N6 #14 4.269 -0.049 0.014 -0.063 28.258 3.767 0.072
O2 #18 C3 #3 3.538 -0.008 0.258 -0.266 0.000 3.955 0.064
O2 #18 C5 #5 2.771 2.256 3.536 -1.281 6.887 3.955 0.064
O2 #18 C6 #6 4.150 -0.059 0.035 -0.094 -5.468 3.955 0.064
O2 #18 C7 #7 4.344 -0.051 0.019 -0.070 -5.454 3.955 0.064
O3 #19 C1 #1 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064
O3 #19 C4 #4 4.134 -0.060 0.036 -0.096 -5.489 3.955 0.064
O3 #19 C5 #5 2.733 2.611 4.008 -1.397 6.980 3.955 0.064
O4 #20 C1 #1 2.741 2.534 3.906 -1.372 6.960 3.955 0.064
O4 #20 C2 #2 4.147 -0.059 0.035 -0.094 6.237 3.955 0.064
O4 #20 C5 #5 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064
H1 #21 C3 #3 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025
H1 #21 C4 #4 3.908 -0.024 0.017 -0.040 1.674 3.793 0.025
H1 #21 C5 #5 3.441 -0.010 0.083 -0.093 -1.605 3.793 0.025
H1 #21 C8 #8 3.074 0.116 0.308 -0.192 1.762 3.793 0.025
H1 #21 N1 #9 2.623 0.307 0.647 -0.340 -6.300 3.368 0.034
H1 #21 N5 #13 2.895 0.181 0.429 -0.248 8.191 3.633 0.028
H1 #21 N8 #16 2.718 0.502 0.886 -0.385 12.239 3.667 0.028
H1 #21 O4 #20 2.461 0.744 1.268 -0.524 -10.314 3.368 0.034
H5 #22 C1 #1 3.438 -0.009 0.084 -0.093 -1.607 3.793 0.025
H5 #22 C2 #2 3.888 -0.024 0.018 -0.042 -1.918 3.793 0.025
H5 #22 C3 #3 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025
H5 #22 N7 #15 2.694 0.562 0.969 -0.408 12.348 3.667 0.028
H5 #22 N8 #16 2.698 0.551 0.954 -0.403 12.329 3.667 0.028
H5 #22 O2 #18 2.515 0.568 1.024 -0.456 -10.098 3.368 0.034
H5 #22 O3 #19 2.437 0.837 1.395 -0.558 -10.414 3.368 0.034
H7 #23 C2 #2 3.283 0.020 0.145 -0.126 -1.699 3.793 0.025
H7 #23 C4 #4 3.135 0.078 0.247 -0.169 1.560 3.793 0.025
H7 #23 N5 #13 3.148 0.022 0.166 -0.144 7.542 3.633 0.028
H7 #23 N7 #15 3.188 0.018 0.156 -0.138 13.954 3.667 0.028
H7 #23 O1 #17 2.582 0.398 0.784 -0.386 -9.841 3.368 0.034
H4 #24 N5 #13 2.786 0.064 0.268 -0.204 15.308 3.299 0.034
H4 #24 N6 #14 2.601 -0.017 0.017 -0.035 -23.906 2.602 0.017
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3,6-TRICHLOROPHENYL ACETATE 981051407
New Structure Name/Conformational Index: CITDIS
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB CL2 #3 CL C3 #4 CB
CL3 #5 CL C4 #6 CB H4 #7 HC C5 #8 CB
H5 #9 HC C6 #10 CB CL6 #11 CL O1 #12 OC=O
C7 #13 COO O7 #14 O=CO C8 #15 CR H81 #16 HC
H82 #17 HC H83 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 CL2 #3 12 C3 #4 37
CL3 #5 12 C4 #6 37 H4 #7 5 C5 #8 37
H5 #9 5 C6 #10 37 CL6 #11 12 O1 #12 6
C7 #13 3 O7 #14 7 C8 #15 1 H81 #16 5
H82 #17 5 H83 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 CL2 #3 0.000 C3 #4 0.000
CL3 #5 0.000 C4 #6 0.000 H4 #7 0.000 C5 #8 0.000
H5 #9 0.000 C6 #10 0.000 CL6 #11 0.000 O1 #12 0.000
C7 #13 0.000 O7 #14 0.000 C8 #15 0.000 H81 #16 0.000
H82 #17 0.000 H83 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.083 C2 #2 0.177 CL2 #3 -0.177 C3 #4 0.177
CL3 #5 -0.177 C4 #6 -0.150 H4 #7 0.150 C5 #8 -0.150
H5 #9 0.150 C6 #10 0.177 CL6 #11 -0.177 O1 #12 -0.232
C7 #13 0.659 O7 #14 -0.570 C8 #15 0.061 H81 #16 0.000
H82 #17 0.000 H83 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.12372
Bond Stretching 2.26946
Angle Bending 4.55701
Out-of-Plane Bending 0.01303
Stretch-Bend 0.13750
Bond Torsion
Rotatable Bonds 4.15576
Ring Bonds 0.04742
Total Torsion 4.20318
Nonbonded
vdW Repulsion 45.29844
vdW Attraction -24.41479
Net vdW 20.88364
Electrostatic 0.05990
RMS gradient = 3.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.322 5.573
C1 #1 C6 #10 37 37 0 1.400 1.374 0.026 0.256 5.573
C1 #1 O1 #12 37 6 0 1.401 1.376 0.025 0.239 5.614
C2 #2 CL2 #3 37 12 0 1.733 1.721 0.012 0.036 3.378
C2 #2 C3 #4 37 37 0 1.401 1.374 0.027 0.277 5.573
C3 #4 CL3 #5 37 12 0 1.729 1.721 0.008 0.015 3.378
C3 #4 C4 #6 37 37 0 1.400 1.374 0.026 0.267 5.573
C4 #6 H4 #7 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #6 C5 #8 37 37 0 1.397 1.374 0.023 0.204 5.573
C5 #8 H5 #9 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #8 C6 #10 37 37 0 1.394 1.374 0.020 0.155 5.573
C6 #10 CL6 #11 37 12 0 1.725 1.721 0.004 0.004 3.378
O1 #12 C7 #13 6 3 0 1.390 1.355 0.035 0.465 5.801
C7 #13 O7 #14 3 7 0 1.224 1.222 0.002 0.003 12.950
C7 #13 C8 #15 3 1 0 1.499 1.492 0.007 0.014 4.190
C8 #15 H81 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H82 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #15 H83 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2695
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.787 119.977 0.810 0.010 0.669
C2 C1 #1 O1 37 37 6 0 119.789 116.495 3.294 0.225 0.968
C6 C1 #1 O1 37 37 6 0 119.387 116.495 2.892 0.174 0.968
C1 C2 #2 CL2 37 37 12 0 119.533 118.495 1.038 0.022 0.950
C1 C2 #2 C3 37 37 37 0 119.011 119.977 -0.966 0.014 0.669
CL2 C2 #2 C3 12 37 37 0 121.453 118.495 2.958 0.179 0.950
C2 C3 #4 CL3 37 37 12 0 122.504 118.495 4.009 0.325 0.950
C2 C3 #4 C4 37 37 37 0 120.163 119.977 0.186 0.001 0.669
CL3 C3 #4 C4 12 37 37 0 117.332 118.495 -1.163 0.028 0.950
C3 C4 #6 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563
C3 C4 #6 C5 37 37 37 0 120.360 119.977 0.383 0.002 0.669
H4 C4 #6 C5 5 37 37 0 119.357 120.571 -1.214 0.018 0.563
C4 C5 #8 H5 37 37 5 0 119.630 120.571 -0.941 0.011 0.563
C4 C5 #8 C6 37 37 37 0 119.882 119.977 -0.095 0.000 0.669
H5 C5 #8 C6 5 37 37 0 120.487 120.571 -0.084 0.000 0.563
C1 C6 #10 C5 37 37 37 0 119.775 119.977 -0.202 0.001 0.669
C1 C6 #10 CL6 37 37 12 0 121.522 118.495 3.027 0.187 0.950
C5 C6 #10 CL6 37 37 12 0 118.702 118.495 0.207 0.001 0.950
C1 O1 #12 C7 37 6 3 0 111.509 95.300 16.209 3.136 0.614
O1 C7 #13 O7 6 3 7 0 126.434 124.425 2.009 0.101 1.155
O1 C7 #13 C8 6 3 1 0 108.989 109.716 -0.727 0.012 1.043
O7 C7 #13 C8 7 3 1 0 124.577 124.410 0.167 0.001 0.938
C7 C8 #15 H81 3 1 5 0 109.810 108.385 1.425 0.029 0.650
C7 C8 #15 H82 3 1 5 0 109.312 108.385 0.927 0.012 0.650
C7 C8 #15 H83 3 1 5 0 109.808 108.385 1.423 0.029 0.650
H81 C8 #15 H82 5 1 5 0 108.592 108.836 -0.244 0.001 0.516
H81 C8 #15 H83 5 1 5 0 110.694 108.836 1.858 0.039 0.516
H82 C8 #15 H83 5 1 5 0 108.591 108.836 -0.245 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.5570
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.787 0.810 0.029 -0.024 -0.411
C6 C1 #1 C2 37 37 37 0 120.787 0.810 0.026 -0.022 -0.411
C2 C1 #1 O1 37 37 6 0 119.789 3.294 0.029 0.082 0.339
O1 C1 #1 C2 6 37 37 0 119.789 3.294 0.025 0.171 0.830
C6 C1 #1 O1 37 37 6 0 119.387 2.892 0.026 0.064 0.339
O1 C1 #1 C6 6 37 37 0 119.387 2.892 0.025 0.150 0.830
C1 C2 #2 CL2 37 37 12 0 119.533 1.038 0.029 0.023 0.300
CL2 C2 #2 C1 12 37 37 0 119.533 1.038 0.012 0.016 0.500
C1 C2 #2 C3 37 37 37 0 119.011 -0.966 0.029 0.029 -0.411
C3 C2 #2 C1 37 37 37 0 119.011 -0.966 0.027 0.027 -0.411
CL2 C2 #2 C3 12 37 37 0 121.453 2.958 0.012 0.046 0.500
C3 C2 #2 CL2 37 37 12 0 121.453 2.958 0.027 0.060 0.300
C2 C3 #4 CL3 37 37 12 0 122.504 4.009 0.027 0.082 0.300
CL3 C3 #4 C2 12 37 37 0 122.504 4.009 0.008 0.039 0.500
C2 C3 #4 C4 37 37 37 0 120.163 0.186 0.027 -0.005 -0.411
C4 C3 #4 C2 37 37 37 0 120.163 0.186 0.026 -0.005 -0.411
CL3 C3 #4 C4 12 37 37 0 117.332 -1.163 0.008 -0.011 0.500
C4 C3 #4 CL3 37 37 12 0 117.332 -1.163 0.026 -0.023 0.300
C3 C4 #6 H4 37 37 5 0 120.282 -0.289 0.026 -0.005 0.250
H4 C4 #6 C3 5 37 37 0 120.282 -0.289 0.004 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 120.360 0.383 0.026 -0.010 -0.411
C5 C4 #6 C3 37 37 37 0 120.360 0.383 0.023 -0.009 -0.411
H4 C4 #6 C5 5 37 37 0 119.357 -1.214 0.004 -0.004 0.279
C5 C4 #6 H4 37 37 5 0 119.357 -1.214 0.023 -0.018 0.250
C4 C5 #8 H5 37 37 5 0 119.630 -0.941 0.023 -0.014 0.250
H5 C5 #8 C4 5 37 37 0 119.630 -0.941 0.004 -0.003 0.279
C4 C5 #8 C6 37 37 37 0 119.882 -0.095 0.023 0.002 -0.411
C6 C5 #8 C4 37 37 37 0 119.882 -0.095 0.020 0.002 -0.411
H5 C5 #8 C6 5 37 37 0 120.487 -0.084 0.004 0.000 0.279
C6 C5 #8 H5 37 37 5 0 120.487 -0.084 0.020 -0.001 0.250
C1 C6 #10 C5 37 37 37 0 119.775 -0.202 0.026 0.005 -0.411
C5 C6 #10 C1 37 37 37 0 119.775 -0.202 0.020 0.004 -0.411
C1 C6 #10 CL6 37 37 12 0 121.522 3.027 0.026 0.059 0.300
CL6 C6 #10 C1 12 37 37 0 121.522 3.027 0.004 0.015 0.500
C5 C6 #10 CL6 37 37 12 0 118.702 0.207 0.020 0.003 0.300
CL6 C6 #10 C5 12 37 37 0 118.702 0.207 0.004 0.001 0.500
C1 O1 #12 C7 37 6 3 0 111.509 16.209 0.025 -0.325 -0.320
C7 O1 #12 C1 3 6 37 0 111.509 16.209 0.035 -0.317 -0.225
O1 C7 #13 O7 6 3 7 0 126.434 2.009 0.035 0.086 0.494
O7 C7 #13 O1 7 3 6 0 126.434 2.009 0.002 0.005 0.578
O1 C7 #13 C8 6 3 1 0 108.989 -0.727 0.035 -0.046 0.732
C8 C7 #13 O1 1 3 6 0 108.989 -0.727 0.007 -0.004 0.338
O7 C7 #13 C8 7 3 1 0 124.577 0.167 0.002 0.001 0.856
C8 C7 #13 O7 1 3 7 0 124.577 0.167 0.007 0.000 0.154
C7 C8 #15 H81 3 1 5 0 109.810 1.425 0.007 0.004 0.157
H81 C8 #15 C7 5 1 3 0 109.810 1.425 0.000 0.000 0.115
C7 C8 #15 H82 3 1 5 0 109.312 0.927 0.007 0.003 0.157
H82 C8 #15 C7 5 1 3 0 109.312 0.927 0.001 0.000 0.115
C7 C8 #15 H83 3 1 5 0 109.808 1.423 0.007 0.004 0.157
H83 C8 #15 C7 5 1 3 0 109.808 1.423 0.000 0.000 0.115
H81 C8 #15 H82 5 1 5 0 108.592 -0.244 0.000 0.000 0.115
H82 C8 #15 H81 5 1 5 0 108.592 -0.244 0.001 0.000 0.115
H81 C8 #15 H83 5 1 5 0 110.694 1.858 0.000 0.000 0.115
H83 C8 #15 H81 5 1 5 0 110.694 1.858 0.000 0.000 0.115
H82 C8 #15 H83 5 1 5 0 108.591 -0.245 0.001 0.000 0.115
H83 C8 #15 H82 5 1 5 0 108.591 -0.245 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1375
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #12 37 37 37 6 -1.942 0.004 0.048
C2 C1 O1 C6 #10 37 37 6 37 1.922 0.004 0.048
C6 C1 O1 C2 #2 37 37 6 37 -1.915 0.004 0.048
C1 C2 CL2 C3 #4 37 37 12 37 -0.504 0.000 0.035
C1 C2 C3 CL2 #3 37 37 37 12 0.501 0.000 0.035
CL2 C2 C3 C1 #1 12 37 37 37 -0.514 0.000 0.035
C2 C3 CL3 C4 #6 37 37 12 37 -0.350 0.000 0.035
C2 C3 C4 CL3 #5 37 37 37 12 0.341 0.000 0.035
CL3 C3 C4 C2 #2 12 37 37 37 -0.332 0.000 0.035
C3 C4 H4 C5 #8 37 37 5 37 -0.283 0.000 0.015
C3 C4 C5 H4 #7 37 37 37 5 0.283 0.000 0.015
H4 C4 C5 C3 #4 5 37 37 37 -0.280 0.000 0.015
C4 C5 H5 C6 #10 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #9 37 37 37 5 0.000 0.000 0.015
H5 C5 C6 C4 #6 5 37 37 37 0.000 0.000 0.015
C1 C6 C5 CL6 #11 37 37 37 12 -0.405 0.000 0.035
C1 C6 CL6 C5 #8 37 37 12 37 0.412 0.000 0.035
C5 C6 CL6 C1 #1 37 37 12 37 -0.400 0.000 0.035
O1 C7 O7 C8 #15 6 3 7 1 0.000 0.000 0.141
O1 C7 C8 O7 #14 6 3 1 7 0.000 0.000 0.141
O7 C7 C8 O1 #12 7 3 1 6 0.000 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0130
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #4 CL3 37 37 37 12 0 179.772 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #4 C4 37 37 37 37 0 -0.632 0.001 0.000 7.000 0.000
C1 C6 #10 C5 #8 C4 37 37 37 37 0 0.581 0.001 0.000 7.000 0.000
C1 C6 #10 C5 #8 H5 37 37 37 5 0 -179.479 0.001 0.000 7.000 0.000
C1 O1 #12 C7 #13 O7 37 6 3 7 0 0.035 0.189 0.635 5.890 -0.446
C1 O1 #12 C7 #13 C8 37 6 3 1 0 -179.949 0.000 -0.677 5.854 0.521
C2 C1 #1 C6 #10 C5 37 37 37 37 0 -1.636 0.006 0.000 7.000 0.000
C2 C1 #1 C6 #10 CL6 37 37 37 12 0 177.890 0.009 0.000 7.000 0.000
C2 C1 #1 O1 #12 C7 37 37 6 3 0 91.466 2.574 0.000 2.576 0.000
C2 C3 #4 C4 #6 H4 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000
C2 C3 #4 C4 #6 C5 37 37 37 37 0 -0.399 0.000 0.000 7.000 0.000
CL2 C2 #2 C1 #1 C6 12 37 37 37 0 -177.771 0.011 0.000 7.000 0.000
CL2 C2 #2 C1 #1 O1 12 37 37 6 0 -0.009 0.000 0.000 7.000 0.000
CL2 C2 #2 C3 #4 CL3 12 37 37 12 0 -0.815 0.001 0.000 7.000 0.000
CL2 C2 #2 C3 #4 C4 12 37 37 37 0 178.780 0.003 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.653 0.006 0.000 7.000 0.000
C3 C2 #2 C1 #1 O1 37 37 37 6 0 179.415 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #8 H5 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #8 C6 37 37 37 37 0 0.427 0.000 0.000 7.000 0.000
CL3 C3 #4 C4 #6 H4 12 37 37 5 0 -0.455 0.000 0.000 7.000 0.000
CL3 C3 #4 C4 #6 C5 12 37 37 37 0 179.217 0.001 0.000 7.000 0.000
C4 C5 #8 C6 #10 CL6 37 37 37 12 0 -178.957 0.002 0.000 7.000 0.000
H4 C4 #6 C5 #8 H5 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #8 C6 5 37 37 37 0 -179.897 0.000 0.000 7.000 0.000
C5 C6 #10 C1 #1 O1 37 37 37 6 0 -179.407 0.001 0.000 7.000 0.000
H5 C5 #8 C6 #10 CL6 5 37 37 12 0 0.983 0.002 0.000 7.000 0.000
C6 C1 #1 O1 #12 C7 37 37 6 3 0 -90.740 2.576 0.000 2.576 0.000
CL6 C6 #10 C1 #1 O1 12 37 37 6 0 0.118 0.000 0.000 7.000 0.000
O1 C7 #13 C8 #15 H81 6 3 1 5 0 60.985 -0.477 0.000 -0.624 0.330
O1 C7 #13 C8 #15 H82 6 3 1 5 0 -179.981 0.000 0.000 -0.624 0.330
O1 C7 #13 C8 #15 H83 6 3 1 5 0 -60.951 -0.477 0.000 -0.624 0.330
O7 C7 #13 C8 #15 H81 7 3 1 5 0 -118.999 -0.599 0.659 -1.407 0.308
O7 C7 #13 C8 #15 H82 7 3 1 5 0 0.034 0.967 0.659 -1.407 0.308
O7 C7 #13 C8 #15 H83 7 3 1 5 0 119.065 -0.598 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 4.2032
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.099 20.884 45.298 -24.415 0.060 4.156
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL3 #5 C1 #1 4.034 -0.133 0.191 -0.324 -0.891 4.142 0.136
CL3 #5 CL2 #3 3.235 1.980 4.507 -2.527 2.375 4.089 0.276
C4 #6 C1 #1 2.785 4.092 5.985 -1.892 -1.087 4.193 0.068
C4 #6 CL2 #3 4.036 -0.133 0.190 -0.323 1.618 4.142 0.136
H4 #7 C1 #1 3.874 -0.024 0.019 -0.043 1.047 3.793 0.025
H4 #7 C2 #2 3.416 -0.007 0.091 -0.097 1.908 3.793 0.025
H4 #7 CL3 #5 2.807 0.736 1.379 -0.643 -2.314 3.713 0.053
C5 #8 C2 #2 2.811 3.748 5.535 -1.787 -2.312 4.193 0.068
C5 #8 CL2 #3 4.544 -0.108 0.041 -0.149 1.919 4.142 0.136
C5 #8 CL3 #5 3.991 -0.129 0.219 -0.348 1.636 4.142 0.136
H5 #9 C1 #1 3.407 -0.005 0.094 -0.099 0.891 3.793 0.025
H5 #9 C2 #2 3.898 -0.024 0.017 -0.041 2.233 3.793 0.025
H5 #9 C3 #4 3.409 -0.006 0.093 -0.098 1.911 3.793 0.025
H5 #9 H4 #7 2.468 0.060 0.204 -0.144 2.225 2.970 0.022
C6 #10 CL2 #3 4.024 -0.132 0.197 -0.330 -1.915 4.142 0.136
C6 #10 C3 #4 2.799 3.896 5.729 -1.832 2.738 4.193 0.068
C6 #10 CL3 #5 4.527 -0.109 0.043 -0.152 -2.273 4.142 0.136
C6 #10 H4 #7 3.398 -0.004 0.097 -0.101 1.918 3.793 0.025
CL6 #11 C2 #2 4.035 -0.133 0.191 -0.324 -1.910 4.142 0.136
CL6 #11 C3 #4 4.524 -0.110 0.043 -0.153 -2.274 4.142 0.136
CL6 #11 C4 #6 3.992 -0.129 0.218 -0.347 1.636 4.142 0.136
CL6 #11 H5 #9 2.834 0.647 1.252 -0.606 -2.293 3.713 0.053
O1 #12 CL2 #3 2.968 1.492 2.954 -1.462 3.396 3.866 0.132
O1 #12 C3 #4 3.699 -0.051 0.137 -0.188 -2.734 3.936 0.063
O1 #12 C4 #6 4.186 -0.055 0.028 -0.084 2.734 3.936 0.063
O1 #12 C5 #8 3.692 -0.050 0.140 -0.190 2.321 3.936 0.063
O1 #12 CL6 #11 3.000 1.279 2.644 -1.366 3.361 3.866 0.132
C7 #13 C2 #2 3.168 0.679 1.386 -0.707 9.029 4.095 0.067
C7 #13 CL2 #3 3.486 0.122 0.832 -0.710 -10.953 4.038 0.136
C7 #13 C3 #4 4.392 -0.058 0.027 -0.085 8.721 4.095 0.067
C7 #13 C5 #8 4.380 -0.058 0.028 -0.086 -7.409 4.095 0.067
C7 #13 C6 #10 3.154 0.724 1.451 -0.728 9.068 4.095 0.067
C7 #13 CL6 #11 3.505 0.096 0.782 -0.686 -10.896 4.038 0.136
O7 #14 C1 #1 2.649 3.069 4.581 -1.512 -4.339 3.916 0.061
O7 #14 C2 #2 3.300 0.121 0.491 -0.370 -10.000 3.916 0.061
O7 #14 CL2 #3 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128
O7 #14 C3 #4 4.284 -0.049 0.019 -0.068 -7.731 3.916 0.061
O7 #14 C5 #8 4.271 -0.049 0.020 -0.069 6.571 3.916 0.061
O7 #14 C6 #10 3.284 0.138 0.520 -0.382 -10.050 3.916 0.061
O7 #14 CL6 #11 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128
C8 #15 C1 #1 3.622 0.001 0.288 -0.287 0.341 4.075 0.067
C8 #15 C2 #2 4.462 -0.053 0.020 -0.073 0.795 4.075 0.067
C8 #15 CL2 #3 4.402 -0.108 0.041 -0.149 -0.805 4.017 0.136
C8 #15 C6 #10 4.450 -0.053 0.021 -0.075 0.797 4.075 0.067
C8 #15 CL6 #11 4.431 -0.105 0.038 -0.143 -0.800 4.017 0.136
H81 #16 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025
H81 #16 CL2 #3 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053
H81 #16 O1 #12 2.620 0.270 0.602 -0.332 0.000 3.325 0.035
H81 #16 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036
H82 #17 O1 #12 3.294 -0.035 0.040 -0.075 0.000 3.325 0.035
H82 #17 O7 #14 2.555 0.330 0.695 -0.365 0.000 3.280 0.036
H83 #18 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025
H83 #18 CL6 #11 4.111 -0.040 0.014 -0.054 0.000 3.713 0.053
H83 #18 O1 #12 2.619 0.271 0.602 -0.332 0.000 3.325 0.035
H83 #18 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* 981051407
New Structure Name/Conformational Index: CITNOI10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 O=C O2 #3 O=CN N1 #4 NC=O
C1 #5 CR C2 #6 CR C3 #7 C=OS C4 #8 CR
C5 #9 C=ON C6 #10 CB C7 #11 CB C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HNCO
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 7 O2 #3 7 N1 #4 10
C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 28
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.730
C1 #5 0.000 C2 #6 0.230 C3 #7 0.650 C4 #8 0.361
C5 #9 0.544 C6 #10 0.086 C7 #11 -0.150 C8 #12 -0.150
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.370
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150 H12 #27 0.150 H13 #28 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 32.01893
Bond Stretching 2.42013
Angle Bending 5.77895
Out-of-Plane Bending -0.40500
Stretch-Bend 0.53837
Bond Torsion
Rotatable Bonds 0.61707
Ring Bonds 0.04840
Total Torsion 0.66547
Nonbonded
vdW Repulsion 51.02408
vdW Attraction -27.39075
Net vdW 23.63333
Electrostatic -0.61232
RMS gradient = 2.60E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #6 15 1 0 1.817 1.805 0.012 0.029 2.893
S1 #1 C3 #7 15 3 0 1.769 1.748 0.021 0.112 3.536
O1 #2 C3 #7 7 3 0 1.227 1.222 0.005 0.025 12.950
O2 #3 C5 #9 7 3 0 1.225 1.222 0.003 0.011 12.950
N1 #4 C4 #8 10 1 0 1.456 1.436 0.020 0.128 4.664
N1 #4 C5 #9 10 3 0 1.381 1.369 0.012 0.056 5.829
N1 #4 H1 #16 10 28 0 1.012 1.015 -0.003 0.004 6.663
C1 #5 C2 #6 1 1 0 1.519 1.508 0.011 0.038 4.258
C1 #5 H2 #17 1 5 0 1.095 1.093 0.002 0.002 4.766
C1 #5 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #5 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #6 H5 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #6 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 C4 #8 3 1 0 1.531 1.492 0.039 0.426 4.190
C4 #8 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #8 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 C6 #10 3 37 1 1.489 1.457 0.032 0.303 4.488
C6 #10 C7 #11 37 37 0 1.401 1.374 0.027 0.279 5.573
C6 #10 C11 #15 37 37 0 1.400 1.374 0.026 0.266 5.573
C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.202 5.573
C7 #11 H9 #24 37 5 0 1.086 1.084 0.002 0.002 5.306
C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.169 5.573
C8 #12 H10 #25 37 5 0 1.087 1.084 0.003 0.005 5.306
C9 #13 C10 #14 37 37 0 1.394 1.374 0.020 0.160 5.573
C9 #13 H11 #26 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #14 C11 #15 37 37 0 1.396 1.374 0.022 0.182 5.573
C10 #14 H12 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #15 H13 #28 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.4201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 98.828 97.326 1.502 0.065 1.325
C4 N1 #4 C5 1 10 3 0 119.640 119.600 0.040 0.000 0.821
C4 N1 #4 H1 1 10 28 0 117.147 120.066 -2.919 0.105 0.552
C5 N1 #4 H1 3 10 28 0 117.807 120.277 -2.470 0.078 0.575
C2 C1 #5 H2 1 1 5 0 111.525 110.549 0.976 0.013 0.636
C2 C1 #5 H3 1 1 5 0 111.860 110.549 1.311 0.024 0.636
C2 C1 #5 H4 1 1 5 0 109.783 110.549 -0.766 0.008 0.636
H2 C1 #5 H3 5 1 5 0 108.522 108.836 -0.314 0.001 0.516
H2 C1 #5 H4 5 1 5 0 107.561 108.836 -1.275 0.019 0.516
H3 C1 #5 H4 5 1 5 0 107.411 108.836 -1.425 0.023 0.516
S1 C2 #6 C1 15 1 1 0 111.504 107.397 4.107 0.267 0.743
S1 C2 #6 H5 15 1 5 0 110.404 109.609 0.795 0.008 0.576
S1 C2 #6 H6 15 1 5 0 107.597 109.609 -2.012 0.052 0.576
C1 C2 #6 H5 1 1 5 0 110.779 110.549 0.230 0.001 0.636
C1 C2 #6 H6 1 1 5 0 109.212 110.549 -1.337 0.025 0.636
H5 C2 #6 H6 5 1 5 0 107.189 108.836 -1.647 0.031 0.516
S1 C3 #7 O1 15 3 7 0 120.412 123.313 -2.901 0.207 1.101
S1 C3 #7 C4 15 3 1 0 116.747 113.612 3.135 0.216 1.024
O1 C3 #7 C4 7 3 1 0 122.557 124.410 -1.853 0.072 0.938
N1 C4 #8 C3 10 1 3 0 116.671 102.655 14.016 2.463 0.634
N1 C4 #8 H7 10 1 5 0 109.163 107.646 1.517 0.037 0.740
N1 C4 #8 H8 10 1 5 0 106.519 107.646 -1.127 0.021 0.740
C3 C4 #8 H7 3 1 5 0 107.981 108.385 -0.404 0.002 0.650
C3 C4 #8 H8 3 1 5 0 107.475 108.385 -0.910 0.012 0.650
H7 C4 #8 H8 5 1 5 0 108.811 108.836 -0.025 0.000 0.516
O2 C5 #9 N1 7 3 10 0 122.855 127.152 -4.297 0.378 0.907
O2 C5 #9 C6 7 3 37 1 120.631 119.968 0.663 0.007 0.734
N1 C5 #9 C6 10 3 37 1 116.449 112.495 3.954 0.367 1.101
C5 C6 #10 C7 3 37 37 1 121.980 114.475 7.505 0.934 0.798
C5 C6 #10 C11 3 37 37 1 118.366 114.475 3.891 0.258 0.798
C7 C6 #10 C11 37 37 37 0 119.647 119.977 -0.330 0.002 0.669
C6 C7 #11 C8 37 37 37 0 119.956 119.977 -0.021 0.000 0.669
C6 C7 #11 H9 37 37 5 0 121.190 120.571 0.619 0.005 0.563
C8 C7 #11 H9 37 37 5 0 118.833 120.571 -1.738 0.038 0.563
C7 C8 #12 C9 37 37 37 0 120.116 119.977 0.139 0.000 0.669
C7 C8 #12 H10 37 37 5 0 120.036 120.571 -0.535 0.004 0.563
C9 C8 #12 H10 37 37 5 0 119.845 120.571 -0.726 0.007 0.563
C8 C9 #13 C10 37 37 37 0 120.112 119.977 0.135 0.000 0.669
C8 C9 #13 H11 37 37 5 0 119.986 120.571 -0.585 0.004 0.563
C10 C9 #13 H11 37 37 5 0 119.900 120.571 -0.671 0.006 0.563
C9 C10 #14 C11 37 37 37 0 119.972 119.977 -0.005 0.000 0.669
C9 C10 #14 H12 37 37 5 0 120.102 120.571 -0.469 0.003 0.563
C11 C10 #14 H12 37 37 5 0 119.925 120.571 -0.646 0.005 0.563
C6 C11 #15 C10 37 37 37 0 120.186 119.977 0.209 0.001 0.669
C6 C11 #15 H13 37 37 5 0 120.172 120.571 -0.399 0.002 0.563
C10 C11 #15 H13 37 37 5 0 119.641 120.571 -0.930 0.011 0.563
TOTAL ANGLE STRAIN ENERGY = 5.7789
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 98.828 1.502 0.012 0.014 0.300
C3 S1 #1 C2 3 15 1 0 98.828 1.502 0.021 0.024 0.300
C4 N1 #4 C5 1 10 3 0 119.640 0.040 0.020 0.000 -0.021
C5 N1 #4 C4 3 10 1 0 119.640 0.040 0.012 0.000 0.340
C4 N1 #4 H1 1 10 28 0 117.147 -2.919 0.020 -0.023 0.155
H1 N1 #4 C4 28 10 1 0 117.147 -2.919 -0.003 -0.001 -0.051
C5 N1 #4 H1 3 10 28 0 117.807 -2.470 0.012 -0.010 0.137
H1 N1 #4 C5 28 10 3 0 117.807 -2.470 -0.003 0.001 0.066
C2 C1 #5 H2 1 1 5 0 111.525 0.976 0.011 0.006 0.227
H2 C1 #5 C2 5 1 1 0 111.525 0.976 0.002 0.000 0.070
C2 C1 #5 H3 1 1 5 0 111.860 1.311 0.011 0.008 0.227
H3 C1 #5 C2 5 1 1 0 111.860 1.311 0.002 0.000 0.070
C2 C1 #5 H4 1 1 5 0 109.783 -0.766 0.011 -0.005 0.227
H4 C1 #5 C2 5 1 1 0 109.783 -0.766 0.002 0.000 0.070
H2 C1 #5 H3 5 1 5 0 108.522 -0.314 0.002 0.000 0.115
H3 C1 #5 H2 5 1 5 0 108.522 -0.314 0.002 0.000 0.115
H2 C1 #5 H4 5 1 5 0 107.561 -1.275 0.002 -0.001 0.115
H4 C1 #5 H2 5 1 5 0 107.561 -1.275 0.002 -0.001 0.115
H3 C1 #5 H4 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115
H4 C1 #5 H3 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115
S1 C2 #6 C1 15 1 1 0 111.504 4.107 0.012 0.027 0.217
C1 C2 #6 S1 1 1 15 0 111.504 4.107 0.011 0.016 0.139
S1 C2 #6 H5 15 1 5 0 110.404 0.795 0.012 0.006 0.255
H5 C2 #6 S1 5 1 15 0 110.404 0.795 0.001 0.000 0.018
S1 C2 #6 H6 15 1 5 0 107.597 -2.012 0.012 -0.015 0.255
H6 C2 #6 S1 5 1 15 0 107.597 -2.012 0.002 0.000 0.018
C1 C2 #6 H5 1 1 5 0 110.779 0.230 0.011 0.001 0.227
H5 C2 #6 C1 5 1 1 0 110.779 0.230 0.001 0.000 0.070
C1 C2 #6 H6 1 1 5 0 109.212 -1.337 0.011 -0.009 0.227
H6 C2 #6 C1 5 1 1 0 109.212 -1.337 0.002 0.000 0.070
H5 C2 #6 H6 5 1 5 0 107.189 -1.647 0.001 -0.001 0.115
H6 C2 #6 H5 5 1 5 0 107.189 -1.647 0.002 -0.001 0.115
S1 C3 #7 O1 15 3 7 0 120.412 -2.901 0.021 -0.078 0.500
O1 C3 #7 S1 7 3 15 0 120.412 -2.901 0.005 -0.011 0.300
S1 C3 #7 C4 15 3 1 0 116.747 3.135 0.021 0.084 0.500
C4 C3 #7 S1 1 3 15 0 116.747 3.135 0.039 0.092 0.300
O1 C3 #7 C4 7 3 1 0 122.557 -1.853 0.005 -0.021 0.856
C4 C3 #7 O1 1 3 7 0 122.557 -1.853 0.039 -0.028 0.154
N1 C4 #8 C3 10 1 3 0 116.671 14.016 0.020 0.137 0.195
C3 C4 #8 N1 3 1 10 0 116.671 14.016 0.039 0.052 0.038
N1 C4 #8 H7 10 1 5 0 109.163 1.517 0.020 0.020 0.261
H7 C4 #8 N1 5 1 10 0 109.163 1.517 0.002 0.000 0.043
N1 C4 #8 H8 10 1 5 0 106.519 -1.127 0.020 -0.015 0.261
H8 C4 #8 N1 5 1 10 0 106.519 -1.127 0.002 0.000 0.043
C3 C4 #8 H7 3 1 5 0 107.981 -0.404 0.039 -0.006 0.157
H7 C4 #8 C3 5 1 3 0 107.981 -0.404 0.002 0.000 0.115
C3 C4 #8 H8 3 1 5 0 107.475 -0.910 0.039 -0.014 0.157
H8 C4 #8 C3 5 1 3 0 107.475 -0.910 0.002 0.000 0.115
H7 C4 #8 H8 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
H8 C4 #8 H7 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
O2 C5 #9 N1 7 3 10 0 122.855 -4.297 0.003 -0.029 0.771
N1 C5 #9 O2 10 3 7 0 122.855 -4.297 0.012 -0.045 0.353
O2 C5 #9 C6 7 3 37 2 120.631 0.663 0.003 0.004 0.707
C6 C5 #9 O2 37 3 7 2 120.631 0.663 0.032 0.000 0.007
N1 C5 #9 C6 10 3 37 2 116.449 3.954 0.012 0.035 0.300
C6 C5 #9 N1 37 3 10 2 116.449 3.954 0.032 0.094 0.300
C5 C6 #10 C7 3 37 37 1 121.980 7.505 0.032 0.107 0.179
C7 C6 #10 C5 37 37 3 1 121.980 7.505 0.027 0.111 0.217
C5 C6 #10 C11 3 37 37 1 118.366 3.891 0.032 0.055 0.179
C11 C6 #10 C5 37 37 3 1 118.366 3.891 0.026 0.056 0.217
C7 C6 #10 C11 37 37 37 0 119.647 -0.330 0.027 0.009 -0.411
C11 C6 #10 C7 37 37 37 0 119.647 -0.330 0.026 0.009 -0.411
C6 C7 #11 C8 37 37 37 0 119.956 -0.021 0.027 0.001 -0.411
C8 C7 #11 C6 37 37 37 0 119.956 -0.021 0.023 0.001 -0.411
C6 C7 #11 H9 37 37 5 0 121.190 0.619 0.027 0.011 0.250
H9 C7 #11 C6 5 37 37 0 121.190 0.619 0.002 0.001 0.279
C8 C7 #11 H9 37 37 5 0 118.833 -1.738 0.023 -0.025 0.250
H9 C7 #11 C8 5 37 37 0 118.833 -1.738 0.002 -0.002 0.279
C7 C8 #12 C9 37 37 37 0 120.116 0.139 0.023 -0.003 -0.411
C9 C8 #12 C7 37 37 37 0 120.116 0.139 0.021 -0.003 -0.411
C7 C8 #12 H10 37 37 5 0 120.036 -0.535 0.023 -0.008 0.250
H10 C8 #12 C7 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279
C9 C8 #12 H10 37 37 5 0 119.845 -0.726 0.021 -0.010 0.250
H10 C8 #12 C9 5 37 37 0 119.845 -0.726 0.003 -0.002 0.279
C8 C9 #13 C10 37 37 37 0 120.112 0.135 0.021 -0.003 -0.411
C10 C9 #13 C8 37 37 37 0 120.112 0.135 0.020 -0.003 -0.411
C8 C9 #13 H11 37 37 5 0 119.986 -0.585 0.021 -0.008 0.250
H11 C9 #13 C8 5 37 37 0 119.986 -0.585 0.004 -0.001 0.279
C10 C9 #13 H11 37 37 5 0 119.900 -0.671 0.020 -0.009 0.250
H11 C9 #13 C10 5 37 37 0 119.900 -0.671 0.004 -0.002 0.279
C9 C10 #14 C11 37 37 37 0 119.972 -0.005 0.020 0.000 -0.411
C11 C10 #14 C9 37 37 37 0 119.972 -0.005 0.022 0.000 -0.411
C9 C10 #14 H12 37 37 5 0 120.102 -0.469 0.020 -0.006 0.250
H12 C10 #14 C9 5 37 37 0 120.102 -0.469 0.003 -0.001 0.279
C11 C10 #14 H12 37 37 5 0 119.925 -0.646 0.022 -0.009 0.250
H12 C10 #14 C11 5 37 37 0 119.925 -0.646 0.003 -0.001 0.279
C6 C11 #15 C10 37 37 37 0 120.186 0.209 0.026 -0.006 -0.411
C10 C11 #15 C6 37 37 37 0 120.186 0.209 0.022 -0.005 -0.411
C6 C11 #15 H13 37 37 5 0 120.172 -0.399 0.026 -0.007 0.250
H13 C11 #15 C6 5 37 37 0 120.172 -0.399 0.004 -0.001 0.279
C10 C11 #15 H13 37 37 5 0 119.641 -0.930 0.022 -0.013 0.250
H13 C11 #15 C10 5 37 37 0 119.641 -0.930 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5384
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C5 H1 #16 1 10 3 28 -23.394 -0.240 -0.020
C4 N1 H1 C5 #9 1 10 28 3 22.819 -0.228 -0.020
C5 N1 H1 C4 #8 3 10 28 1 -22.964 -0.231 -0.020
S1 C3 O1 C4 #8 15 3 7 1 5.331 0.081 0.130
S1 C3 C4 O1 #2 15 3 1 7 -5.148 0.076 0.130
O1 C3 C4 S1 #1 7 3 1 15 5.455 0.085 0.130
O2 C5 N1 C6 #10 7 3 10 37 2.613 0.017 0.116
O2 C5 C6 N1 #4 7 3 37 10 -2.551 0.017 0.116
N1 C5 C6 O2 #3 10 3 37 7 2.452 0.015 0.116
C5 C6 C7 C11 #15 3 37 37 37 -0.855 0.000 0.027
C5 C6 C11 C7 #11 3 37 37 37 0.824 0.000 0.027
C7 C6 C11 C5 #9 37 37 37 3 -0.834 0.000 0.027
C6 C7 C8 H9 #24 37 37 37 5 1.448 0.001 0.015
C6 C7 H9 C8 #12 37 37 5 37 -1.467 0.001 0.015
C8 C7 H9 C6 #10 37 37 5 37 1.433 0.001 0.015
C7 C8 C9 H10 #25 37 37 37 5 0.505 0.000 0.015
C7 C8 H10 C9 #13 37 37 5 37 -0.504 0.000 0.015
C9 C8 H10 C7 #11 37 37 5 37 0.503 0.000 0.015
C8 C9 C10 H11 #26 37 37 37 5 0.515 0.000 0.015
C8 C9 H11 C10 #14 37 37 5 37 -0.514 0.000 0.015
C10 C9 H11 C8 #12 37 37 5 37 0.514 0.000 0.015
C9 C10 C11 H12 #27 37 37 37 5 0.204 0.000 0.015
C9 C10 H12 C11 #15 37 37 5 37 -0.205 0.000 0.015
C11 C10 H12 C9 #13 37 37 5 37 0.204 0.000 0.015
C6 C11 C10 H13 #28 37 37 37 5 0.107 0.000 0.015
C6 C11 H13 C10 #14 37 37 5 37 -0.107 0.000 0.015
C10 C11 H13 C6 #10 37 37 5 37 0.106 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4050
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.874 0.414 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H3 15 1 1 5 0 63.873 0.307 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.988 0.001 1.142 -0.644 0.367
S1 C3 #7 C4 #8 N1 15 3 1 10 0 -16.311 0.280 0.000 0.400 0.300
S1 C3 #7 C4 #8 H7 15 3 1 5 0 -139.626 0.395 0.000 0.400 0.300
S1 C3 #7 C4 #8 H8 15 3 1 5 0 103.143 0.625 0.000 0.400 0.300
O1 C3 #7 S1 #1 C2 7 3 15 1 0 -46.117 0.739 0.000 1.423 0.000
O1 C3 #7 C4 #8 N1 7 3 1 10 0 169.800 0.239 0.338 2.772 2.145
O1 C3 #7 C4 #8 H7 7 3 1 5 0 46.485 -0.147 0.659 -1.407 0.308
O1 C3 #7 C4 #8 H8 7 3 1 5 0 -70.746 -0.792 0.659 -1.407 0.308
O2 C5 #9 N1 #4 C4 7 3 10 1 0 -4.905 -0.417 -0.319 6.294 -0.147
O2 C5 #9 N1 #4 H1 7 3 10 28 0 -158.234 0.603 1.435 4.975 -0.454
O2 C5 #9 C6 #10 C7 7 3 37 37 1 -155.152 0.398 0.000 2.256 0.000
O2 C5 #9 C6 #10 C11 7 3 37 37 1 23.877 0.370 0.000 2.256 0.000
N1 C5 #9 C6 #10 C7 10 3 37 37 1 27.698 0.540 0.000 2.500 0.000
N1 C5 #9 C6 #10 C11 10 3 37 37 1 -153.273 0.506 0.000 2.500 0.000
C1 C2 #6 S1 #1 C3 1 1 15 3 0 -71.425 0.035 0.000 0.000 0.400
C2 S1 #1 C3 #7 C4 1 15 3 1 0 139.855 0.592 0.000 1.423 0.000
C3 S1 #1 C2 #6 H5 3 15 1 5 0 52.175 0.017 0.000 0.000 0.400
C3 S1 #1 C2 #6 H6 3 15 1 5 0 168.839 0.033 0.000 0.000 0.400
C3 C4 #8 N1 #4 C5 3 1 10 3 0 -83.618 -0.273 3.100 -2.529 1.494
C3 C4 #8 N1 #4 H1 3 1 10 28 0 69.882 0.326 0.079 0.280 0.402
C4 N1 #4 C5 #9 C6 1 10 3 37 2 172.175 0.111 0.000 6.000 0.000
C5 N1 #4 C4 #8 H7 3 10 1 5 0 39.085 -1.317 -2.099 1.363 0.021
C5 N1 #4 C4 #8 H8 3 10 1 5 0 156.416 0.138 -2.099 1.363 0.021
C5 C6 #10 C7 #11 C8 3 37 37 37 0 -179.895 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 H9 3 37 37 5 0 1.798 0.007 0.000 7.000 0.000
C5 C6 #10 C11 #15 C10 3 37 37 37 0 179.808 0.000 0.000 7.000 0.000
C5 C6 #10 C11 #15 H13 3 37 37 5 0 -0.069 0.000 0.000 7.000 0.000
C6 C5 #9 N1 #4 H1 37 3 10 28 2 18.847 0.626 0.000 6.000 0.000
C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H10 37 37 37 5 0 -179.738 0.000 0.000 7.000 0.000
C6 C11 #15 C10 #14 C9 37 37 37 37 0 0.421 0.000 0.000 7.000 0.000
C6 C11 #15 C10 #14 H12 37 37 37 5 0 -179.815 0.000 0.000 7.000 0.000
C7 C6 #10 C11 #15 C10 37 37 37 37 0 -1.140 0.003 0.000 7.000 0.000
C7 C6 #10 C11 #15 H13 37 37 37 5 0 178.983 0.002 0.000 7.000 0.000
C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.403 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 C11 37 37 37 37 0 1.088 0.003 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.354 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H12 37 37 37 5 0 -179.410 0.001 0.000 7.000 0.000
C9 C8 #12 C7 #11 H9 37 37 37 5 0 178.025 0.008 0.000 7.000 0.000
C9 C10 #14 C11 #15 H13 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000
C10 C9 #13 C8 #12 H10 37 37 37 5 0 179.015 0.002 0.000 7.000 0.000
C11 C6 #10 C7 #11 H9 37 37 37 5 0 -177.218 0.016 0.000 7.000 0.000
C11 C10 #14 C9 #13 H11 37 37 37 5 0 179.760 0.000 0.000 7.000 0.000
H1 N1 #4 C4 #8 H7 28 10 1 5 0 -167.415 0.021 -0.616 0.000 0.274
H1 N1 #4 C4 #8 H8 28 10 1 5 0 -50.084 -0.488 -0.616 0.000 0.274
H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.739 0.000 0.284 -1.386 0.314
H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.903 -0.847 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.513 -0.815 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.349 -0.001 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.626 -0.818 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.211 -0.784 0.284 -1.386 0.314
H9 C7 #11 C8 #12 H10 5 37 37 5 0 -1.392 0.004 0.000 7.000 0.000
H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.391 0.000 0.000 7.000 0.000
H11 C9 #13 C10 #14 H12 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H12 C10 #14 C11 #15 H13 5 37 37 5 0 0.063 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.6655
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.638 23.633 51.024 -27.391 -0.612 0.617
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 S1 #1 3.969 -0.112 0.141 -0.253 17.473 4.040 0.113
N1 #4 S1 #1 3.021 3.046 5.109 -2.064 21.964 4.162 0.130
N1 #4 O1 #2 3.675 -0.070 0.081 -0.151 27.825 3.717 0.070
C1 #5 O1 #2 3.547 -0.057 0.133 -0.190 0.000 3.747 0.067
C1 #5 O2 #3 3.738 -0.067 0.069 -0.135 0.000 3.747 0.067
C1 #5 N1 #4 4.421 -0.049 0.014 -0.063 0.000 3.914 0.070
C2 #6 O1 #2 2.972 0.456 1.054 -0.598 -10.803 3.747 0.067
C2 #6 N1 #4 4.404 -0.049 0.015 -0.064 -12.520 3.914 0.070
C3 #7 O2 #3 3.431 -0.028 0.218 -0.245 -35.349 3.776 0.066
C3 #7 C1 #5 3.237 0.272 0.775 -0.503 0.000 3.961 0.068
C4 #8 O2 #3 2.777 1.205 2.130 -0.924 -18.131 3.747 0.067
C4 #8 C1 #5 4.223 -0.058 0.027 -0.086 0.000 3.938 0.068
C4 #8 C2 #6 4.042 -0.066 0.048 -0.114 5.055 3.938 0.068
C5 #9 S1 #1 3.595 0.159 0.869 -0.710 -18.381 4.198 0.129
C5 #9 C1 #5 4.134 -0.063 0.039 -0.102 0.000 3.961 0.068
C5 #9 C2 #6 4.565 -0.043 0.011 -0.053 9.000 3.961 0.068
C5 #9 C3 #7 3.307 0.196 0.651 -0.455 26.227 3.984 0.068
C6 #10 S1 #1 4.395 -0.130 0.097 -0.227 -2.389 4.286 0.134
C6 #10 C3 #7 4.565 -0.049 0.016 -0.066 4.032 4.095 0.067
C6 #10 C4 #8 3.789 -0.048 0.166 -0.214 2.019 4.075 0.067
C7 #11 S1 #1 5.038 -0.076 0.016 -0.092 3.632 4.286 0.134
C7 #11 O2 #3 3.599 -0.036 0.176 -0.211 5.836 3.916 0.061
C7 #11 N1 #4 2.905 1.858 3.032 -1.173 9.231 4.055 0.068
C7 #11 C4 #8 4.358 -0.058 0.028 -0.086 -4.081 4.075 0.067
C8 #12 N1 #4 4.280 -0.061 0.034 -0.095 8.398 4.055 0.068
C8 #12 C5 #9 3.801 -0.047 0.171 -0.217 -5.275 4.095 0.067
C9 #13 C5 #9 4.285 -0.062 0.037 -0.100 -6.249 4.095 0.067
C9 #13 C6 #10 2.797 3.936 5.781 -1.845 -1.131 4.193 0.068
C10 #14 O2 #3 4.207 -0.052 0.024 -0.076 6.669 3.916 0.061
C10 #14 C5 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067
C10 #14 C7 #11 2.795 3.951 5.800 -1.849 1.969 4.193 0.068
C11 #15 S1 #1 5.045 -0.076 0.016 -0.091 3.627 4.286 0.134
C11 #15 O2 #3 2.824 1.542 2.550 -1.008 7.410 3.916 0.061
C11 #15 N1 #4 3.665 -0.023 0.240 -0.262 7.341 4.055 0.068
C11 #15 C8 #12 2.791 4.005 5.871 -1.866 1.972 4.193 0.068
H1 #16 S1 #1 2.958 -0.027 0.014 -0.041 -15.153 2.793 0.030
H1 #16 C3 #7 2.936 -0.001 0.139 -0.140 20.058 3.299 0.033
H1 #16 C6 #10 2.579 0.426 0.803 -0.378 3.022 3.403 0.031
H1 #16 C7 #11 2.637 0.310 0.637 -0.327 -6.859 3.403 0.031
H2 #17 S1 #1 2.959 0.656 1.214 -0.558 0.000 3.929 0.044
H2 #17 O2 #3 3.434 -0.034 0.020 -0.054 0.000 3.280 0.036
H2 #17 C3 #7 3.692 -0.027 0.022 -0.049 0.000 3.633 0.027
H2 #17 C5 #9 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027
H2 #17 C11 #15 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025
H3 #18 S1 #1 3.017 0.503 0.996 -0.493 0.000 3.929 0.044
H3 #18 O1 #2 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036
H3 #18 O2 #3 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036
H3 #18 C3 #7 2.859 0.215 0.475 -0.260 0.000 3.633 0.027
H3 #18 C4 #8 3.667 -0.028 0.022 -0.050 0.000 3.599 0.028
H3 #18 C5 #9 3.722 -0.027 0.020 -0.047 0.000 3.633 0.027
H4 #19 S1 #1 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044
H5 #20 O1 #2 2.607 0.240 0.561 -0.321 0.000 3.280 0.036
H5 #20 C3 #7 2.830 0.251 0.528 -0.277 0.000 3.633 0.027
H5 #20 H2 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H5 #20 H3 #18 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H5 #20 H4 #19 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H6 #21 C3 #7 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H6 #21 H2 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H6 #21 H3 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #21 H4 #19 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H7 #22 S1 #1 3.632 -0.029 0.119 -0.149 0.000 3.929 0.044
H7 #22 O1 #2 2.659 0.170 0.452 -0.283 0.000 3.280 0.036
H7 #22 O2 #3 2.502 0.447 0.865 -0.418 0.000 3.280 0.036
H7 #22 C5 #9 2.612 0.719 1.182 -0.463 0.000 3.633 0.027
H8 #23 S1 #1 3.375 0.049 0.288 -0.239 0.000 3.929 0.044
H8 #23 O1 #2 2.793 0.054 0.260 -0.206 0.000 3.280 0.036
H8 #23 C5 #9 3.294 -0.011 0.093 -0.104 0.000 3.633 0.027
H8 #23 H1 #16 2.381 0.030 0.149 -0.119 0.000 2.792 0.021
H9 #24 N1 #4 2.654 0.506 0.906 -0.400 -13.449 3.563 0.030
H9 #24 C5 #9 2.772 0.339 0.655 -0.317 7.198 3.633 0.027
H9 #24 C9 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #24 C10 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H9 #24 C11 #15 3.415 -0.006 0.091 -0.098 -1.617 3.793 0.025
H9 #24 H1 #16 2.241 0.118 0.294 -0.176 8.043 2.792 0.021
H10 #25 C6 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H10 #25 C10 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H10 #25 C11 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H10 #25 H9 #24 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
H11 #26 C6 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025
H11 #26 C7 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #26 C11 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #26 H10 #25 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H12 #27 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025
H12 #27 C7 #11 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H12 #27 C8 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #27 H11 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H13 #28 O2 #3 2.549 0.342 0.713 -0.371 -10.924 3.280 0.036
H13 #28 C5 #9 2.680 0.528 0.921 -0.393 7.441 3.633 0.027
H13 #28 C7 #11 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H13 #28 C8 #12 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H13 #28 C9 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #28 H12 #27 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* 981051407
New Structure Name/Conformational Index: CITPEA10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S=C O1 #3 O=CN N1 #4 NC=O
C1 #5 CR C2 #6 CR C3 #7 CSS C4 #8 CR
C5 #9 CR C6 #10 C=ON C7 #11 CB C8 #12 CB
C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB
H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
H13 #29 HC H14 #30 HC H15 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 16 O1 #3 7 N1 #4 10
C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 3 C7 #11 37 C8 #12 37
C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37
H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
H13 #29 5 H14 #30 5 H15 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000 H15 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 S2 #2 -0.380 O1 #3 -0.570 N1 #4 -0.730
C1 #5 0.000 C2 #6 0.230 C3 #7 0.460 C4 #8 0.361
C5 #9 0.000 C6 #10 0.544 C7 #11 0.086 C8 #12 -0.150
C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150
H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.150 H12 #28 0.150
H13 #29 0.150 H14 #30 0.150 H15 #31 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.82779
Bond Stretching 3.16411
Angle Bending 5.24901
Out-of-Plane Bending 0.19929
Stretch-Bend 0.85114
Bond Torsion
Rotatable Bonds 0.78310
Ring Bonds 0.05685
Total Torsion 0.83995
Nonbonded
vdW Repulsion 62.09658
vdW Attraction -34.95779
Net vdW 27.13878
Electrostatic -2.61450
RMS gradient = 3.12E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #6 15 1 0 1.819 1.805 0.014 0.042 2.893
S1 #1 C3 #7 15 3 0 1.776 1.748 0.028 0.190 3.536
S2 #2 C3 #7 16 3 0 1.684 1.665 0.019 0.116 4.735
O1 #3 C6 #10 7 3 0 1.226 1.222 0.004 0.011 12.950
N1 #4 C4 #8 10 1 0 1.462 1.436 0.026 0.215 4.664
N1 #4 C6 #10 10 3 0 1.378 1.369 0.009 0.030 5.829
N1 #4 H1 #17 10 28 0 1.010 1.015 -0.005 0.012 6.663
C1 #5 C2 #6 1 1 0 1.518 1.508 0.010 0.030 4.258
C1 #5 H2 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #5 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #6 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #7 C4 #8 3 1 0 1.545 1.492 0.053 0.753 4.190
C4 #8 C5 #9 1 1 0 1.529 1.508 0.021 0.125 4.258
C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #9 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #9 H10 #26 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #10 C7 #11 3 37 1 1.490 1.457 0.033 0.326 4.488
C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.282 5.573
C7 #11 C12 #16 37 37 0 1.401 1.374 0.027 0.282 5.573
C8 #12 C9 #13 37 37 0 1.398 1.374 0.024 0.214 5.573
C8 #12 H11 #27 37 5 0 1.085 1.084 0.001 0.001 5.306
C9 #13 C10 #14 37 37 0 1.395 1.374 0.021 0.163 5.573
C9 #13 H12 #28 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #14 C11 #15 37 37 0 1.394 1.374 0.020 0.152 5.573
C10 #14 H13 #29 37 5 0 1.087 1.084 0.003 0.005 5.306
C11 #15 C12 #16 37 37 0 1.396 1.374 0.022 0.183 5.573
C11 #15 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #16 H15 #31 37 5 0 1.089 1.084 0.005 0.008 5.306
TOTAL BOND STRAIN ENERGY = 3.1641
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 101.761 97.326 4.435 0.554 1.325
C4 N1 #4 C6 1 10 3 0 121.542 119.600 1.942 0.067 0.821
C4 N1 #4 H1 1 10 28 0 117.478 120.066 -2.588 0.082 0.552
C6 N1 #4 H1 3 10 28 0 120.171 120.277 -0.106 0.000 0.575
C2 C1 #5 H2 1 1 5 0 111.486 110.549 0.937 0.012 0.636
C2 C1 #5 H3 1 1 5 0 111.916 110.549 1.367 0.026 0.636
C2 C1 #5 H4 1 1 5 0 109.736 110.549 -0.813 0.009 0.636
H2 C1 #5 H3 5 1 5 0 108.804 108.836 -0.032 0.000 0.516
H2 C1 #5 H4 5 1 5 0 107.434 108.836 -1.402 0.022 0.516
H3 C1 #5 H4 5 1 5 0 107.278 108.836 -1.558 0.028 0.516
S1 C2 #6 C1 15 1 1 0 112.430 107.397 5.033 0.398 0.743
S1 C2 #6 H5 15 1 5 0 110.873 109.609 1.264 0.020 0.576
S1 C2 #6 H6 15 1 5 0 107.036 109.609 -2.573 0.085 0.576
C1 C2 #6 H5 1 1 5 0 110.776 110.549 0.227 0.001 0.636
C1 C2 #6 H6 1 1 5 0 108.835 110.549 -1.714 0.041 0.636
H5 C2 #6 H6 5 1 5 0 106.628 108.836 -2.208 0.056 0.516
S1 C3 #7 S2 15 3 16 0 122.881 124.329 -1.448 0.046 0.981
S1 C3 #7 C4 15 3 1 0 116.046 113.612 2.434 0.131 1.024
S2 C3 #7 C4 16 3 1 0 120.723 119.986 0.737 0.011 0.949
N1 C4 #8 C3 10 1 3 0 111.892 102.655 9.237 1.109 0.634
N1 C4 #8 C5 10 1 1 0 109.726 109.960 -0.234 0.001 1.050
N1 C4 #8 H7 10 1 5 0 107.810 107.646 0.164 0.000 0.740
C3 C4 #8 C5 3 1 1 0 110.429 107.517 2.912 0.142 0.777
C3 C4 #8 H7 3 1 5 0 108.731 108.385 0.346 0.002 0.650
C5 C4 #8 H7 1 1 5 0 108.139 110.549 -2.410 0.082 0.636
C4 C5 #9 H8 1 1 5 0 111.295 110.549 0.746 0.008 0.636
C4 C5 #9 H9 1 1 5 0 111.634 110.549 1.085 0.016 0.636
C4 C5 #9 H10 1 1 5 0 110.588 110.549 0.039 0.000 0.636
H8 C5 #9 H9 5 1 5 0 107.656 108.836 -1.180 0.016 0.516
H8 C5 #9 H10 5 1 5 0 108.072 108.836 -0.764 0.007 0.516
H9 C5 #9 H10 5 1 5 0 107.425 108.836 -1.411 0.023 0.516
O1 C6 #10 N1 7 3 10 0 122.873 127.152 -4.279 0.375 0.907
O1 C6 #10 C7 7 3 37 1 120.187 119.968 0.219 0.001 0.734
N1 C6 #10 C7 10 3 37 1 116.939 112.495 4.444 0.462 1.101
C6 C7 #11 C8 3 37 37 1 122.588 114.475 8.113 1.086 0.798
C6 C7 #11 C12 3 37 37 1 117.944 114.475 3.469 0.205 0.798
C8 C7 #11 C12 37 37 37 0 119.453 119.977 -0.524 0.004 0.669
C7 C8 #12 C9 37 37 37 0 120.009 119.977 0.032 0.000 0.669
C7 C8 #12 H11 37 37 5 0 121.601 120.571 1.030 0.013 0.563
C9 C8 #12 H11 37 37 5 0 118.362 120.571 -2.209 0.061 0.563
C8 C9 #13 C10 37 37 37 0 120.178 119.977 0.201 0.001 0.669
C8 C9 #13 H12 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C10 C9 #13 H12 37 37 5 0 119.802 120.571 -0.769 0.007 0.563
C9 C10 #14 C11 37 37 37 0 120.060 119.977 0.083 0.000 0.669
C9 C10 #14 H13 37 37 5 0 120.023 120.571 -0.548 0.004 0.563
C11 C10 #14 H13 37 37 5 0 119.915 120.571 -0.656 0.005 0.563
C10 C11 #15 C12 37 37 37 0 119.955 119.977 -0.022 0.000 0.669
C10 C11 #15 H14 37 37 5 0 120.131 120.571 -0.440 0.002 0.563
C12 C11 #15 H14 37 37 5 0 119.914 120.571 -0.657 0.005 0.563
C7 C12 #16 C11 37 37 37 0 120.333 119.977 0.356 0.002 0.669
C7 C12 #16 H15 37 37 5 0 120.116 120.571 -0.455 0.003 0.563
C11 C12 #16 H15 37 37 5 0 119.551 120.571 -1.020 0.013 0.563
TOTAL ANGLE STRAIN ENERGY = 5.2490
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 1 15 3 0 101.761 4.435 0.014 0.048 0.300
C3 S1 #1 C2 3 15 1 0 101.761 4.435 0.028 0.094 0.300
C4 N1 #4 C6 1 10 3 0 121.542 1.942 0.026 -0.003 -0.021
C6 N1 #4 C4 3 10 1 0 121.542 1.942 0.009 0.014 0.340
C4 N1 #4 H1 1 10 28 0 117.478 -2.588 0.026 -0.026 0.155
H1 N1 #4 C4 28 10 1 0 117.478 -2.588 -0.005 -0.002 -0.051
C6 N1 #4 H1 3 10 28 0 120.171 -0.106 0.009 0.000 0.137
H1 N1 #4 C6 28 10 3 0 120.171 -0.106 -0.005 0.000 0.066
C2 C1 #5 H2 1 1 5 0 111.486 0.937 0.010 0.005 0.227
H2 C1 #5 C2 5 1 1 0 111.486 0.937 0.001 0.000 0.070
C2 C1 #5 H3 1 1 5 0 111.916 1.367 0.010 0.008 0.227
H3 C1 #5 C2 5 1 1 0 111.916 1.367 0.001 0.000 0.070
C2 C1 #5 H4 1 1 5 0 109.736 -0.813 0.010 -0.005 0.227
H4 C1 #5 C2 5 1 1 0 109.736 -0.813 0.002 0.000 0.070
H2 C1 #5 H3 5 1 5 0 108.804 -0.032 0.001 0.000 0.115
H3 C1 #5 H2 5 1 5 0 108.804 -0.032 0.001 0.000 0.115
H2 C1 #5 H4 5 1 5 0 107.434 -1.402 0.001 -0.001 0.115
H4 C1 #5 H2 5 1 5 0 107.434 -1.402 0.002 -0.001 0.115
H3 C1 #5 H4 5 1 5 0 107.278 -1.558 0.001 0.000 0.115
H4 C1 #5 H3 5 1 5 0 107.278 -1.558 0.002 -0.001 0.115
S1 C2 #6 C1 15 1 1 0 112.430 5.033 0.014 0.039 0.217
C1 C2 #6 S1 1 1 15 0 112.430 5.033 0.010 0.018 0.139
S1 C2 #6 H5 15 1 5 0 110.873 1.264 0.014 0.012 0.255
H5 C2 #6 S1 5 1 15 0 110.873 1.264 0.001 0.000 0.018
S1 C2 #6 H6 15 1 5 0 107.036 -2.573 0.014 -0.024 0.255
H6 C2 #6 S1 5 1 15 0 107.036 -2.573 0.002 0.000 0.018
C1 C2 #6 H5 1 1 5 0 110.776 0.227 0.010 0.001 0.227
H5 C2 #6 C1 5 1 1 0 110.776 0.227 0.001 0.000 0.070
C1 C2 #6 H6 1 1 5 0 108.835 -1.714 0.010 -0.010 0.227
H6 C2 #6 C1 5 1 1 0 108.835 -1.714 0.002 -0.001 0.070
H5 C2 #6 H6 5 1 5 0 106.628 -2.208 0.001 0.000 0.115
H6 C2 #6 H5 5 1 5 0 106.628 -2.208 0.002 -0.001 0.115
S1 C3 #7 S2 15 3 16 0 122.881 -1.448 0.028 -0.051 0.500
S2 C3 #7 S1 16 3 15 0 122.881 -1.448 0.019 -0.034 0.500
S1 C3 #7 C4 15 3 1 0 116.046 2.434 0.028 0.086 0.500
C4 C3 #7 S1 1 3 15 0 116.046 2.434 0.053 0.097 0.300
S2 C3 #7 C4 16 3 1 0 120.723 0.737 0.019 0.017 0.500
C4 C3 #7 S2 1 3 16 0 120.723 0.737 0.053 0.029 0.300
N1 C4 #8 C3 10 1 3 0 111.892 9.237 0.026 0.118 0.195
C3 C4 #8 N1 3 1 10 0 111.892 9.237 0.053 0.046 0.038
N1 C4 #8 C5 10 1 1 0 109.726 -0.234 0.026 -0.005 0.338
C5 C4 #8 N1 1 1 10 0 109.726 -0.234 0.021 -0.002 0.187
N1 C4 #8 H7 10 1 5 0 107.810 0.164 0.026 0.003 0.261
H7 C4 #8 N1 5 1 10 0 107.810 0.164 0.004 0.000 0.043
C3 C4 #8 C5 3 1 1 0 110.429 2.912 0.053 0.035 0.092
C5 C4 #8 C3 1 1 3 0 110.429 2.912 0.021 0.032 0.211
C3 C4 #8 H7 3 1 5 0 108.731 0.346 0.053 0.007 0.157
H7 C4 #8 C3 5 1 3 0 108.731 0.346 0.004 0.000 0.115
C5 C4 #8 H7 1 1 5 0 108.139 -2.410 0.021 -0.028 0.227
H7 C4 #8 C5 5 1 1 0 108.139 -2.410 0.004 -0.002 0.070
C4 C5 #9 H8 1 1 5 0 111.295 0.746 0.021 0.009 0.227
H8 C5 #9 C4 5 1 1 0 111.295 0.746 0.002 0.000 0.070
C4 C5 #9 H9 1 1 5 0 111.634 1.085 0.021 0.013 0.227
H9 C5 #9 C4 5 1 1 0 111.634 1.085 0.003 0.001 0.070
C4 C5 #9 H10 1 1 5 0 110.588 0.039 0.021 0.000 0.227
H10 C5 #9 C4 5 1 1 0 110.588 0.039 0.003 0.000 0.070
H8 C5 #9 H9 5 1 5 0 107.656 -1.180 0.002 -0.001 0.115
H9 C5 #9 H8 5 1 5 0 107.656 -1.180 0.003 -0.001 0.115
H8 C5 #9 H10 5 1 5 0 108.072 -0.764 0.002 0.000 0.115
H10 C5 #9 H8 5 1 5 0 108.072 -0.764 0.003 -0.001 0.115
H9 C5 #9 H10 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115
H10 C5 #9 H9 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115
O1 C6 #10 N1 7 3 10 0 122.873 -4.279 0.004 -0.029 0.771
N1 C6 #10 O1 10 3 7 0 122.873 -4.279 0.009 -0.033 0.353
O1 C6 #10 C7 7 3 37 2 120.187 0.219 0.004 0.001 0.707
C7 C6 #10 O1 37 3 7 2 120.187 0.219 0.033 0.000 0.007
N1 C6 #10 C7 10 3 37 2 116.939 4.444 0.009 0.029 0.300
C7 C6 #10 N1 37 3 10 2 116.939 4.444 0.033 0.110 0.300
C6 C7 #11 C8 3 37 37 1 122.588 8.113 0.033 0.120 0.179
C8 C7 #11 C6 37 37 3 1 122.588 8.113 0.027 0.120 0.217
C6 C7 #11 C12 3 37 37 1 117.944 3.469 0.033 0.051 0.179
C12 C7 #11 C6 37 37 3 1 117.944 3.469 0.027 0.051 0.217
C8 C7 #11 C12 37 37 37 0 119.453 -0.524 0.027 0.015 -0.411
C12 C7 #11 C8 37 37 37 0 119.453 -0.524 0.027 0.015 -0.411
C7 C8 #12 C9 37 37 37 0 120.009 0.032 0.027 -0.001 -0.411
C9 C8 #12 C7 37 37 37 0 120.009 0.032 0.024 -0.001 -0.411
C7 C8 #12 H11 37 37 5 0 121.601 1.030 0.027 0.018 0.250
H11 C8 #12 C7 5 37 37 0 121.601 1.030 0.001 0.001 0.279
C9 C8 #12 H11 37 37 5 0 118.362 -2.209 0.024 -0.033 0.250
H11 C8 #12 C9 5 37 37 0 118.362 -2.209 0.001 -0.002 0.279
C8 C9 #13 C10 37 37 37 0 120.178 0.201 0.024 -0.005 -0.411
C10 C9 #13 C8 37 37 37 0 120.178 0.201 0.021 -0.004 -0.411
C8 C9 #13 H12 37 37 5 0 120.017 -0.554 0.024 -0.008 0.250
H12 C9 #13 C8 5 37 37 0 120.017 -0.554 0.004 -0.001 0.279
C10 C9 #13 H12 37 37 5 0 119.802 -0.769 0.021 -0.010 0.250
H12 C9 #13 C10 5 37 37 0 119.802 -0.769 0.004 -0.002 0.279
C9 C10 #14 C11 37 37 37 0 120.060 0.083 0.021 -0.002 -0.411
C11 C10 #14 C9 37 37 37 0 120.060 0.083 0.020 -0.002 -0.411
C9 C10 #14 H13 37 37 5 0 120.023 -0.548 0.021 -0.007 0.250
H13 C10 #14 C9 5 37 37 0 120.023 -0.548 0.003 -0.001 0.279
C11 C10 #14 H13 37 37 5 0 119.915 -0.656 0.020 -0.008 0.250
H13 C10 #14 C11 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279
C10 C11 #15 C12 37 37 37 0 119.955 -0.022 0.020 0.000 -0.411
C12 C11 #15 C10 37 37 37 0 119.955 -0.022 0.022 0.001 -0.411
C10 C11 #15 H14 37 37 5 0 120.131 -0.440 0.020 -0.005 0.250
H14 C11 #15 C10 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279
C12 C11 #15 H14 37 37 5 0 119.914 -0.657 0.022 -0.009 0.250
H14 C11 #15 C12 5 37 37 0 119.914 -0.657 0.003 -0.002 0.279
C7 C12 #16 C11 37 37 37 0 120.333 0.356 0.027 -0.010 -0.411
C11 C12 #16 C7 37 37 37 0 120.333 0.356 0.022 -0.008 -0.411
C7 C12 #16 H15 37 37 5 0 120.116 -0.455 0.027 -0.008 0.250
H15 C12 #16 C7 5 37 37 0 120.116 -0.455 0.005 -0.001 0.279
C11 C12 #16 H15 37 37 5 0 119.551 -1.020 0.022 -0.014 0.250
H15 C12 #16 C11 5 37 37 0 119.551 -1.020 0.005 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8511
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C6 H1 #17 1 10 3 28 -9.117 -0.036 -0.020
C4 N1 H1 C6 #10 1 10 28 3 8.756 -0.034 -0.020
C6 N1 H1 C4 #8 3 10 28 1 -8.987 -0.035 -0.020
S1 C3 S2 C4 #8 15 3 16 1 6.075 0.105 0.130
S1 C3 C4 S2 #2 15 3 1 16 -5.677 0.092 0.130
S2 C3 C4 S1 #1 16 3 1 15 5.934 0.100 0.130
O1 C6 N1 C7 #11 7 3 10 37 -0.455 0.001 0.116
O1 C6 C7 N1 #4 7 3 37 10 0.442 0.000 0.116
N1 C6 C7 O1 #3 10 3 37 7 -0.429 0.000 0.116
C6 C7 C8 C12 #16 3 37 37 37 1.247 0.001 0.027
C6 C7 C12 C8 #12 3 37 37 37 -1.189 0.001 0.027
C8 C7 C12 C6 #10 37 37 37 3 1.206 0.001 0.027
C7 C8 C9 H11 #27 37 37 37 5 -1.666 0.001 0.015
C7 C8 H11 C9 #13 37 37 5 37 1.694 0.001 0.015
C9 C8 H11 C7 #11 37 37 5 37 -1.640 0.001 0.015
C8 C9 C10 H12 #28 37 37 37 5 -0.518 0.000 0.015
C8 C9 H12 C10 #14 37 37 5 37 0.517 0.000 0.015
C10 C9 H12 C8 #12 37 37 5 37 -0.516 0.000 0.015
C9 C10 C11 H13 #29 37 37 37 5 -0.493 0.000 0.015
C9 C10 H13 C11 #15 37 37 5 37 0.493 0.000 0.015
C11 C10 H13 C9 #13 37 37 5 37 -0.492 0.000 0.015
C10 C11 C12 H14 #30 37 37 37 5 -0.201 0.000 0.015
C10 C11 H14 C12 #16 37 37 5 37 0.201 0.000 0.015
C12 C11 H14 C10 #14 37 37 5 37 -0.201 0.000 0.015
C7 C12 C11 H15 #31 37 37 37 5 -0.120 0.000 0.015
C7 C12 H15 C11 #15 37 37 5 37 0.119 0.000 0.015
C11 C12 H15 C7 #11 37 37 5 37 -0.119 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1993
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.556 0.420 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H3 15 1 1 5 0 64.568 0.296 1.142 -0.644 0.367
S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.456 0.002 1.142 -0.644 0.367
S1 C3 #7 C4 #8 N1 15 3 1 10 0 -40.884 0.240 0.000 0.400 0.300
S1 C3 #7 C4 #8 C5 15 3 1 1 0 81.653 0.478 0.000 0.400 0.300
S1 C3 #7 C4 #8 H7 15 3 1 5 0 -159.852 0.123 0.000 0.400 0.300
S2 C3 #7 S1 #1 C2 16 3 15 1 0 -57.864 1.020 0.000 1.423 0.000
S2 C3 #7 C4 #8 N1 16 3 1 10 0 145.723 0.310 0.000 0.400 0.300
S2 C3 #7 C4 #8 C5 16 3 1 1 0 -91.740 0.563 0.000 0.400 0.300
S2 C3 #7 C4 #8 H7 16 3 1 5 0 26.755 0.256 0.000 0.400 0.300
O1 C6 #10 N1 #4 C4 7 3 10 1 0 -5.634 -0.401 -0.319 6.294 -0.147
O1 C6 #10 N1 #4 H1 7 3 10 28 0 -175.073 0.032 1.435 4.975 -0.454
O1 C6 #10 C7 #11 C8 7 3 37 37 1 152.295 0.488 0.000 2.256 0.000
O1 C6 #10 C7 #11 C12 7 3 37 37 1 -26.294 0.443 0.000 2.256 0.000
N1 C4 #8 C5 #9 H8 10 1 1 5 0 -178.888 0.000 0.000 0.000 0.427
N1 C4 #8 C5 #9 H9 10 1 1 5 0 60.795 0.000 0.000 0.000 0.427
N1 C4 #8 C5 #9 H10 10 1 1 5 0 -58.750 0.000 0.000 0.000 0.427
N1 C6 #10 C7 #11 C8 10 3 37 37 1 -28.202 0.558 0.000 2.500 0.000
N1 C6 #10 C7 #11 C12 10 3 37 37 1 153.210 0.508 0.000 2.500 0.000
C1 C2 #6 S1 #1 C3 1 1 15 3 0 -68.074 0.018 0.000 0.000 0.400
C2 S1 #1 C3 #7 C4 1 15 3 1 0 128.901 0.862 0.000 1.423 0.000
C3 S1 #1 C2 #6 H5 3 15 1 5 0 56.545 0.003 0.000 0.000 0.400
C3 S1 #1 C2 #6 H6 3 15 1 5 0 172.468 0.015 0.000 0.000 0.400
C3 C4 #8 N1 #4 C6 3 1 10 3 0 -89.040 -0.243 3.100 -2.529 1.494
C3 C4 #8 N1 #4 H1 3 1 10 28 0 80.672 0.425 0.079 0.280 0.402
C3 C4 #8 C5 #9 H8 3 1 1 5 0 57.316 -0.156 -0.256 0.058 0.000
C3 C4 #8 C5 #9 H9 3 1 1 5 0 -63.002 -0.140 -0.256 0.058 0.000
C3 C4 #8 C5 #9 H10 3 1 1 5 0 177.454 0.000 -0.256 0.058 0.000
C4 N1 #4 C6 #10 C7 1 10 3 37 2 174.877 0.048 0.000 6.000 0.000
C5 C4 #8 N1 #4 C6 1 1 10 3 0 148.024 0.640 -1.027 0.694 0.948
C5 C4 #8 N1 #4 H1 1 1 10 28 0 -42.265 0.374 0.552 -0.380 0.326
C6 N1 #4 C4 #8 H7 3 10 1 5 0 30.471 -1.593 -2.099 1.363 0.021
C6 C7 #11 C8 #12 C9 3 37 37 37 0 -179.713 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H11 3 37 37 5 0 -1.669 0.006 0.000 7.000 0.000
C6 C7 #11 C12 #16 C11 3 37 37 37 0 179.845 0.000 0.000 7.000 0.000
C6 C7 #11 C12 #16 H15 3 37 37 5 0 -0.294 0.000 0.000 7.000 0.000
C7 C6 #10 N1 #4 H1 37 3 10 28 2 5.438 0.054 0.000 6.000 0.000
C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.339 0.000 0.000 7.000 0.000
C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000
C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.465 0.000 0.000 7.000 0.000
C7 C12 #16 C11 #15 H14 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000
C8 C7 #11 C12 #16 C11 37 37 37 37 0 1.210 0.003 0.000 7.000 0.000
C8 C7 #11 C12 #16 H15 37 37 37 5 0 -178.928 0.002 0.000 7.000 0.000
C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.414 0.000 0.000 7.000 0.000
C8 C9 #13 C10 #14 H13 37 37 37 5 0 179.845 0.000 0.000 7.000 0.000
C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.145 0.003 0.000 7.000 0.000
C9 C10 #14 C11 #15 C12 37 37 37 37 0 -0.352 0.000 0.000 7.000 0.000
C9 C10 #14 C11 #15 H14 37 37 37 5 0 179.416 0.001 0.000 7.000 0.000
C10 C9 #13 C8 #12 H11 37 37 37 5 0 -177.767 0.011 0.000 7.000 0.000
C10 C11 #15 C12 #16 H15 37 37 37 5 0 179.672 0.000 0.000 7.000 0.000
C11 C10 #14 C9 #13 H12 37 37 37 5 0 -178.988 0.002 0.000 7.000 0.000
C12 C7 #11 C8 #12 H11 37 37 37 5 0 176.899 0.020 0.000 7.000 0.000
C12 C11 #15 C10 #14 H13 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000
H1 N1 #4 C4 #8 H7 28 10 1 5 0 -159.817 0.051 -0.616 0.000 0.274
H2 C1 #5 C2 #6 H5 5 1 1 5 0 177.772 -0.001 0.284 -1.386 0.314
H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.849 -0.846 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H5 5 1 1 5 0 -60.104 -0.829 0.284 -1.386 0.314
H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.028 -0.002 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H5 5 1 1 5 0 58.872 -0.800 0.284 -1.386 0.314
H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.051 -0.780 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H8 5 1 1 5 0 -61.540 -0.861 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H9 5 1 1 5 0 178.142 -0.001 0.284 -1.386 0.314
H7 C4 #8 C5 #9 H10 5 1 1 5 0 58.598 -0.793 0.284 -1.386 0.314
H11 C8 #12 C9 #13 H12 5 37 37 5 0 1.634 0.006 0.000 7.000 0.000
H12 C9 #13 C10 #14 H13 5 37 37 5 0 0.442 0.000 0.000 7.000 0.000
H13 C10 #14 C11 #15 H14 5 37 37 5 0 -0.015 0.000 0.000 7.000 0.000
H14 C11 #15 C12 #16 H15 5 37 37 5 0 -0.096 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.8399
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.307 27.139 62.097 -34.958 -2.615 0.783
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S1 #1 4.488 -0.084 0.029 -0.113 15.475 4.040 0.113
O1 #3 S2 #2 4.357 -0.096 0.073 -0.169 16.321 4.258 0.098
N1 #4 S1 #1 3.057 2.639 4.552 -1.913 21.709 4.162 0.130
N1 #4 S2 #2 3.985 -0.062 0.364 -0.426 17.123 4.358 0.119
C1 #5 S2 #2 4.032 -0.074 0.327 -0.401 0.000 4.372 0.118
C1 #5 O1 #3 3.855 -0.064 0.046 -0.111 0.000 3.747 0.067
C1 #5 N1 #4 3.821 -0.069 0.095 -0.163 0.000 3.914 0.070
C2 #6 S2 #2 3.444 0.907 2.017 -1.110 -6.230 4.372 0.118
C2 #6 N1 #4 4.089 -0.065 0.040 -0.105 -13.473 3.914 0.070
C3 #7 O1 #3 3.524 -0.049 0.157 -0.206 -24.363 3.776 0.066
C3 #7 C1 #5 3.285 0.200 0.657 -0.457 0.000 3.961 0.068
C4 #8 O1 #3 2.818 0.998 1.840 -0.842 -17.873 3.747 0.067
C4 #8 C1 #5 4.126 -0.063 0.037 -0.100 0.000 3.938 0.068
C4 #8 C2 #6 4.023 -0.066 0.051 -0.118 5.078 3.938 0.068
C5 #9 S1 #1 3.479 0.348 1.193 -0.845 0.000 4.180 0.128
C5 #9 S2 #2 3.593 0.425 1.271 -0.846 0.000 4.372 0.118
C5 #9 O1 #3 4.170 -0.049 0.016 -0.066 0.000 3.747 0.067
C6 #10 S1 #1 3.916 -0.097 0.310 -0.407 -16.891 4.198 0.129
C6 #10 S2 #2 4.560 -0.113 0.073 -0.186 -14.884 4.387 0.120
C6 #10 C1 #5 3.666 -0.045 0.179 -0.225 0.000 3.961 0.068
C6 #10 C2 #6 4.419 -0.050 0.016 -0.066 9.294 3.961 0.068
C6 #10 C3 #7 3.315 0.186 0.634 -0.448 18.517 3.984 0.068
C6 #10 C5 #9 3.687 -0.049 0.167 -0.216 0.000 3.961 0.068
C7 #11 S1 #1 4.706 -0.105 0.040 -0.145 -2.233 4.286 0.134
C7 #11 C1 #5 4.082 -0.066 0.065 -0.131 0.000 4.075 0.067
C7 #11 C3 #7 4.557 -0.050 0.017 -0.066 2.858 4.095 0.067
C7 #11 C4 #8 3.815 -0.052 0.153 -0.205 2.006 4.075 0.067
C8 #12 S1 #1 4.545 -0.119 0.063 -0.182 4.022 4.286 0.134
C8 #12 O1 #3 3.594 -0.035 0.179 -0.213 5.844 3.916 0.061
C8 #12 N1 #4 2.928 1.690 2.804 -1.114 9.158 4.055 0.068
C8 #12 C1 #5 4.130 -0.066 0.056 -0.122 0.000 4.075 0.067
C8 #12 C4 #8 4.355 -0.058 0.028 -0.086 -4.083 4.075 0.067
C9 #13 N1 #4 4.305 -0.060 0.031 -0.092 8.350 4.055 0.068
C9 #13 C6 #10 3.808 -0.048 0.167 -0.215 -5.265 4.095 0.067
C10 #14 C6 #10 4.288 -0.062 0.037 -0.099 -6.243 4.095 0.067
C10 #14 C7 #11 2.800 3.896 5.728 -1.832 -1.130 4.193 0.068
C11 #15 O1 #3 4.198 -0.052 0.025 -0.077 6.684 3.916 0.061
C11 #15 C6 #10 3.771 -0.041 0.188 -0.229 -5.317 4.095 0.067
C11 #15 C8 #12 2.795 3.952 5.802 -1.850 1.969 4.193 0.068
C12 #16 O1 #3 2.817 1.585 2.608 -1.023 7.427 3.916 0.061
C12 #16 N1 #4 3.665 -0.022 0.240 -0.263 7.342 4.055 0.068
C12 #16 C9 #13 2.789 4.035 5.910 -1.875 1.974 4.193 0.068
H1 #17 S1 #1 2.982 -0.026 0.013 -0.039 -15.035 2.793 0.030
H1 #17 C3 #7 2.951 -0.004 0.131 -0.135 14.123 3.299 0.033
H1 #17 C5 #9 2.634 0.180 0.452 -0.272 0.000 3.276 0.033
H1 #17 C7 #11 2.602 0.375 0.731 -0.356 2.995 3.403 0.031
H1 #17 C8 #12 2.587 0.406 0.776 -0.370 -6.988 3.403 0.031
H2 #18 S1 #1 2.976 0.608 1.147 -0.538 0.000 3.929 0.044
H2 #18 N1 #4 3.566 -0.030 0.029 -0.059 0.000 3.563 0.030
H2 #18 C3 #7 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027
H2 #18 C6 #10 3.347 -0.017 0.077 -0.094 0.000 3.633 0.027
H2 #18 C7 #11 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #18 C8 #12 3.198 0.048 0.198 -0.149 0.000 3.793 0.025
H3 #19 S1 #1 3.043 0.444 0.910 -0.467 0.000 3.929 0.044
H3 #19 S2 #2 3.521 0.066 0.291 -0.224 0.000 4.159 0.038
H3 #19 O1 #3 2.967 -0.013 0.126 -0.139 0.000 3.280 0.036
H3 #19 N1 #4 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030
H3 #19 C3 #7 2.913 0.157 0.387 -0.230 0.000 3.633 0.027
H3 #19 C4 #8 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028
H3 #19 C6 #10 3.057 0.057 0.225 -0.169 0.000 3.633 0.027
H3 #19 C7 #11 3.741 -0.024 0.029 -0.054 0.000 3.793 0.025
H4 #20 S1 #1 3.744 -0.040 0.082 -0.122 0.000 3.929 0.044
H5 #21 S2 #2 3.025 0.870 1.467 -0.596 0.000 4.159 0.038
H5 #21 C3 #7 2.953 0.123 0.334 -0.211 0.000 3.633 0.027
H5 #21 H2 #18 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H5 #21 H3 #19 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H5 #21 H4 #20 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H6 #22 S2 #2 4.423 -0.034 0.017 -0.051 0.000 4.159 0.038
H6 #22 C3 #7 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027
H6 #22 H2 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H6 #22 H3 #19 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #22 H4 #20 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H7 #23 S1 #1 3.729 -0.039 0.086 -0.125 0.000 3.929 0.044
H7 #23 S2 #2 2.844 1.716 2.598 -0.881 0.000 4.159 0.038
H7 #23 O1 #3 2.460 0.564 1.030 -0.466 0.000 3.280 0.036
H7 #23 C6 #10 2.588 0.801 1.292 -0.491 0.000 3.633 0.027
H7 #23 C7 #11 4.054 -0.021 0.010 -0.032 0.000 3.793 0.025
H8 #24 S1 #1 3.900 -0.044 0.049 -0.093 0.000 3.929 0.044
H8 #24 S2 #2 3.327 0.226 0.549 -0.323 0.000 4.159 0.038
H8 #24 N1 #4 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030
H8 #24 C3 #7 2.760 0.360 0.685 -0.325 0.000 3.633 0.027
H8 #24 H7 #23 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H9 #25 S1 #1 3.172 0.225 0.582 -0.357 0.000 3.929 0.044
H9 #25 S2 #2 4.076 -0.038 0.049 -0.087 0.000 4.159 0.038
H9 #25 N1 #4 2.729 0.347 0.682 -0.334 0.000 3.563 0.030
H9 #25 C3 #7 2.811 0.277 0.567 -0.289 0.000 3.633 0.027
H9 #25 H1 #17 2.509 -0.005 0.080 -0.085 0.000 2.792 0.021
H9 #25 H7 #23 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #26 S2 #2 4.519 -0.031 0.013 -0.044 0.000 4.159 0.038
H10 #26 N1 #4 2.697 0.409 0.769 -0.361 0.000 3.563 0.030
H10 #26 C3 #7 3.483 -0.025 0.047 -0.072 0.000 3.633 0.027
H10 #26 C6 #10 3.788 -0.026 0.016 -0.042 0.000 3.633 0.027
H10 #26 H1 #17 2.868 -0.020 0.015 -0.035 0.000 2.792 0.021
H10 #26 H7 #23 2.472 0.058 0.201 -0.142 0.000 2.970 0.022
H11 #27 S1 #1 3.723 -0.039 0.088 -0.126 -4.897 3.929 0.044
H11 #27 N1 #4 2.696 0.412 0.774 -0.362 -13.244 3.563 0.030
H11 #27 C1 #5 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028
H11 #27 C6 #10 2.792 0.306 0.608 -0.302 7.148 3.633 0.027
H11 #27 C10 #14 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #27 C11 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H11 #27 C12 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H11 #27 H1 #17 2.094 0.329 0.601 -0.272 8.596 2.792 0.021
H11 #27 H2 #18 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022
H12 #28 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H12 #28 C11 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #28 C12 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H12 #28 H11 #27 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H13 #29 C7 #11 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025
H13 #29 C8 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H13 #29 C12 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #29 H12 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H14 #30 C7 #11 3.410 -0.006 0.092 -0.098 0.931 3.793 0.025
H14 #30 C8 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #30 C9 #13 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H14 #30 H13 #29 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H15 #31 O1 #3 2.545 0.351 0.726 -0.375 -10.942 3.280 0.036
H15 #31 C6 #10 2.672 0.549 0.950 -0.401 7.464 3.633 0.027
H15 #31 C8 #12 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #31 C9 #13 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H15 #31 C10 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H15 #31 H14 #30 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N 981051407
New Structure Name/Conformational Index: CITSED10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N12 #1 NCN+ C32 #2 CNN+ N22 #3 NCN+ O52 #4 -O-
H52 #5 HO H22 #6 HNN+ H32 #7 HC H112 #8 HNN+
H122 #9 HNN+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N12 #1 55 C32 #2 57 N22 #3 55 O52 #4 6
H52 #5 21 H22 #6 36 H32 #7 5 H112 #8 36
H122 #9 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N12 #1 0.500 C32 #2 0.000 N22 #3 0.500 O52 #4 0.000
H52 #5 0.000 H22 #6 0.000 H32 #7 0.000 H112 #8 0.000
H122 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N12 #1 -0.754 C32 #2 0.559 N22 #3 -0.537 O52 #4 -0.167
H52 #5 0.400 H22 #6 0.450 H32 #7 0.150 H112 #8 0.450
H122 #9 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 28.49078
Bond Stretching 0.10807
Angle Bending 1.84504
Out-of-Plane Bending 0.00000
Stretch-Bend 0.12295
Bond Torsion
Rotatable Bonds -1.18300
Ring Bonds 0.00000
Total Torsion -1.18300
Nonbonded
vdW Repulsion 3.41599
vdW Attraction -2.07494
Net vdW 1.34105
Electrostatic 26.25668
RMS gradient = 3.59E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N12 #1 C32 #2 55 57 0 1.314 1.319 -0.005 0.011 7.227
N12 #1 H112 #8 55 36 0 1.014 1.014 0.000 0.000 6.744
N12 #1 H122 #9 55 36 0 1.014 1.014 0.000 0.000 6.744
C32 #2 N22 #3 57 55 0 1.319 1.319 0.000 0.000 7.227
C32 #2 H32 #7 57 5 0 1.083 1.076 0.007 0.018 5.633
N22 #3 O52 #4 55 6 0 1.391 1.381 0.010 0.033 4.772
N22 #3 H22 #6 55 36 0 1.019 1.014 0.005 0.014 6.744
O52 #4 H52 #5 6 21 0 0.979 0.972 0.007 0.031 7.794
TOTAL BOND STRAIN ENERGY = 0.1081
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C32 N12 #1 H112 57 55 36 0 119.514 119.499 0.015 0.000 0.663
C32 N12 #1 H122 57 55 36 0 121.881 119.499 2.382 0.081 0.663
H112 N12 #1 H122 36 55 36 0 118.605 117.729 0.876 0.006 0.355
N12 C32 #2 N22 55 57 55 0 124.617 126.476 -1.859 0.066 0.855
N12 C32 #2 H32 55 57 5 0 117.903 116.747 1.156 0.020 0.674
N22 C32 #2 H32 55 57 5 0 117.480 116.747 0.733 0.008 0.674
C32 N22 #3 O52 57 55 6 0 116.622 112.958 3.664 0.404 1.408
C32 N22 #3 H22 57 55 36 0 123.249 119.499 3.750 0.199 0.663
O52 N22 #3 H22 6 55 36 0 120.129 114.000 6.129 0.657 0.833
N22 O52 #4 H52 55 6 21 0 105.088 101.000 4.088 0.405 1.139
TOTAL ANGLE STRAIN ENERGY = 1.8450
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C32 N12 #1 H112 57 55 36 0 119.514 0.015 -0.005 0.000 0.080
H112 N12 #1 C32 36 55 57 0 119.514 0.015 0.000 0.000 0.093
C32 N12 #1 H122 57 55 36 0 121.881 2.382 -0.005 -0.002 0.080
H122 N12 #1 C32 36 55 57 0 121.881 2.382 0.000 0.000 0.093
H112 N12 #1 H122 36 55 36 0 118.605 0.876 0.000 0.000 0.106
H122 N12 #1 H112 36 55 36 0 118.605 0.876 0.000 0.000 0.106
N12 C32 #2 N22 55 57 55 0 124.617 -1.859 -0.005 0.003 0.125
N22 C32 #2 N12 55 57 55 0 124.617 -1.859 0.000 0.000 0.125
N12 C32 #2 H32 55 57 5 0 117.903 1.156 -0.005 -0.006 0.420
H32 C32 #2 N12 5 57 55 0 117.903 1.156 0.007 0.001 0.043
N22 C32 #2 H32 55 57 5 0 117.480 0.733 0.000 0.000 0.420
H32 C32 #2 N22 5 57 55 0 117.480 0.733 0.007 0.001 0.043
C32 N22 #3 O52 57 55 6 0 116.622 3.664 0.000 0.001 0.300
O52 N22 #3 C32 6 55 57 0 116.622 3.664 0.010 0.027 0.300
C32 N22 #3 H22 57 55 36 0 123.249 3.750 0.000 0.000 0.080
H22 N22 #3 C32 36 55 57 0 123.249 3.750 0.005 0.005 0.093
O52 N22 #3 H22 6 55 36 0 120.129 6.129 0.010 0.046 0.300
H22 N22 #3 O52 36 55 6 0 120.129 6.129 0.005 0.008 0.100
N22 O52 #4 H52 55 6 21 0 105.088 4.088 0.010 0.031 0.300
H52 O52 #4 N22 21 6 55 0 105.088 4.088 0.007 0.008 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1230
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C32 N12 H112 H122 #9 57 55 36 36 0.000 0.000 0.020
C32 N12 H122 H112 #8 57 55 36 36 0.000 0.000 0.020
H112 N12 H122 C32 #2 36 55 36 57 0.000 0.000 0.020
N12 C32 N22 H32 #7 55 57 55 5 0.000 0.000 0.038
N12 C32 H32 N22 #3 55 57 5 55 0.000 0.000 0.038
N22 C32 H32 N12 #1 55 57 5 55 0.000 0.000 0.038
C32 N22 O52 H22 #6 57 55 6 36 0.000 0.000 0.020
C32 N22 H22 O52 #4 57 55 36 6 0.000 0.000 0.020
O52 N22 H22 C32 #2 6 55 36 57 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N12 C32 #2 N22 #3 O52 55 57 55 6 0 0.005 0.000 0.000 10.000 0.000
N12 C32 #2 N22 #3 H22 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692
C32 N22 #3 O52 #4 H52 57 55 6 21 0 -179.996 0.000 0.000 3.600 0.000
N22 C32 #2 N12 #1 H112 55 57 55 36 0 -0.002 0.965 0.273 8.025 0.692
N22 C32 #2 N12 #1 H122 55 57 55 36 0 -180.000 0.000 0.273 8.025 0.692
O52 N22 #3 C32 #2 H32 6 55 57 5 0 -179.995 0.000 0.000 10.000 0.000
H52 O52 #4 N22 #3 H22 21 6 55 36 0 0.009 0.000 0.000 3.600 0.000
H22 N22 #3 C32 #2 H32 36 55 57 5 0 0.000 -1.074 -0.268 8.077 -0.806
H32 C32 #2 N12 #1 H112 5 57 55 36 0 179.997 0.000 -0.268 8.077 -0.806
H32 C32 #2 N12 #1 H122 5 57 55 36 0 0.000 -1.074 -0.268 8.077 -0.806
TOTAL TORSION STRAIN ENERGY = -1.1830
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
26.415 1.341 3.416 -2.075 26.257 -1.183
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O52 #4 N12 #1 2.694 1.272 2.271 -0.999 11.434 3.621 0.074
H52 #5 C32 #2 3.086 -0.029 0.065 -0.094 17.753 3.252 0.033
H22 #6 N12 #1 3.261 -0.034 0.023 -0.057 -25.538 3.146 0.036
H22 #6 H52 #5 2.159 0.070 0.219 -0.150 20.298 2.614 0.022
H32 #7 O52 #4 3.290 -0.035 0.040 -0.076 -1.868 3.325 0.035
H32 #7 H22 #6 2.380 0.030 0.149 -0.119 6.917 2.792 0.021
H112 #8 N22 #3 2.572 0.144 0.411 -0.267 -22.974 3.146 0.036
H112 #8 O52 #4 2.369 -0.018 0.032 -0.049 -10.316 2.469 0.019
H122 #9 N22 #3 3.248 -0.035 0.024 -0.058 -18.264 3.146 0.036
H122 #9 H32 #7 2.359 0.039 0.166 -0.127 6.980 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( 981051407
New Structure Name/Conformational Index: CIVCEP02
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 13
PI PAIR ON SP2-N 18
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 4 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 OR N1 #3 NC=O C1 #4 CONN
C2 #5 CR C3 #6 CR3R C4 #7 CR3R H1 #8 HC
H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC
N1A #13 NC=O C1B #14 CONN C1A #15 CONN C2A #16 CR
O1B #17 O=CN N1B #18 NC=O O1A #19 O=CN C3A #20 CR3R
H1A #21 HC H2A #22 HC C2B #23 CR O2A #24 OR
C4A #25 CR3R H3A #26 HC C3B #27 CR3R H1B #28 HC
H2B #29 HC H4A #30 HC H5A #31 HC O2B #32 OR
C4B #33 CR3R H3B #34 HC H4B #35 HC H5B #36 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 N1 #3 10 C1 #4 3
C2 #5 1 C3 #6 22 C4 #7 22 H1 #8 5
H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5
N1A #13 10 C1B #14 3 C1A #15 3 C2A #16 1
O1B #17 7 N1B #18 10 O1A #19 7 C3A #20 22
H1A #21 5 H2A #22 5 C2B #23 1 O2A #24 6
C4A #25 22 H3A #26 5 C3B #27 22 H1B #28 5
H2B #29 5 H4A #30 5 H5A #31 5 O2B #32 6
C4B #33 22 H3B #34 5 H4B #35 5 H5B #36 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
N1A #13 0.000 C1B #14 0.000 C1A #15 0.000 C2A #16 0.000
O1B #17 0.000 N1B #18 0.000 O1A #19 0.000 C3A #20 0.000
H1A #21 0.000 H2A #22 0.000 C2B #23 0.000 O2A #24 0.000
C4A #25 0.000 H3A #26 0.000 C3B #27 0.000 H1B #28 0.000
H2B #29 0.000 H4A #30 0.000 H5A #31 0.000 O2B #32 0.000
C4B #33 0.000 H3B #34 0.000 H4B #35 0.000 H5B #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.296 N1 #3 -0.420 C1 #4 0.690
C2 #5 0.395 C3 #6 -0.047 C4 #7 -0.052 H1 #8 0.000
H2 #9 0.000 H3 #10 0.100 H4 #11 0.100 H5 #12 0.100
N1A #13 -0.420 C1B #14 0.690 C1A #15 0.690 C2A #16 0.395
O1B #17 -0.570 N1B #18 -0.420 O1A #19 -0.570 C3A #20 -0.047
H1A #21 0.000 H2A #22 0.000 C2B #23 0.395 O2A #24 -0.296
C4A #25 -0.052 H3A #26 0.100 C3B #27 -0.047 H1B #28 0.000
H2B #29 0.000 H4A #30 0.100 H5A #31 0.100 O2B #32 -0.296
C4B #33 -0.052 H3B #34 0.100 H4B #35 0.100 H5B #36 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -182.12142
Bond Stretching 1.60517
Angle Bending 9.84405
Out-of-Plane Bending 0.02661
Stretch-Bend -0.22722
Bond Torsion
Rotatable Bonds -2.74334
Ring Bonds 4.78450
Total Torsion 2.04116
Nonbonded
vdW Repulsion 77.18985
vdW Attraction -46.43400
Net vdW 30.75585
Electrostatic -226.16705
RMS gradient = 3.88E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 7 3 0 1.234 1.222 0.012 0.135 12.950
O2 #2 C3 #6 6 22 0 1.434 1.433 0.001 0.000 4.556
O2 #2 C4 #7 6 22 0 1.436 1.433 0.003 0.003 4.556
N1 #3 C1 #4 10 3 0 1.377 1.369 0.008 0.028 5.829
N1 #3 C2 #5 10 1 0 1.458 1.436 0.022 0.157 4.664
N1 #3 C1B #14 10 3 0 1.378 1.369 0.009 0.033 5.829
C1 #4 N1A #13 3 10 0 1.378 1.369 0.009 0.034 5.829
C2 #5 C3 #6 1 22 0 1.504 1.482 0.022 0.139 4.286
C2 #5 H1 #8 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #5 H2 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #6 C4 #7 22 22 0 1.510 1.499 0.011 0.031 3.969
C3 #6 H3 #10 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 H4 #11 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 H5 #12 22 5 0 1.082 1.082 0.000 0.000 5.191
N1A #13 C1A #15 10 3 0 1.377 1.369 0.008 0.028 5.829
N1A #13 C2A #16 10 1 0 1.458 1.436 0.022 0.157 4.664
C1B #14 O1B #17 3 7 0 1.234 1.222 0.012 0.136 12.950
C1B #14 N1B #18 3 10 0 1.377 1.369 0.008 0.029 5.829
C1A #15 N1B #18 3 10 0 1.378 1.369 0.009 0.033 5.829
C1A #15 O1A #19 3 7 0 1.234 1.222 0.012 0.136 12.950
C2A #16 C3A #20 1 22 0 1.504 1.482 0.022 0.138 4.286
C2A #16 H1A #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C2A #16 H2A #22 1 5 0 1.096 1.093 0.003 0.003 4.766
N1B #18 C2B #23 10 1 0 1.458 1.436 0.022 0.157 4.664
C3A #20 O2A #24 22 6 0 1.434 1.433 0.001 0.000 4.556
C3A #20 C4A #25 22 22 0 1.510 1.499 0.011 0.032 3.969
C3A #20 H3A #26 22 5 0 1.083 1.082 0.001 0.000 5.191
C2B #23 C3B #27 1 22 0 1.504 1.482 0.022 0.139 4.286
C2B #23 H1B #28 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #23 H2B #29 1 5 0 1.096 1.093 0.003 0.003 4.766
O2A #24 C4A #25 6 22 0 1.436 1.433 0.003 0.003 4.556
C4A #25 H4A #30 22 5 0 1.083 1.082 0.001 0.001 5.191
C4A #25 H5A #31 22 5 0 1.082 1.082 0.000 0.000 5.191
C3B #27 O2B #32 22 6 0 1.434 1.433 0.001 0.000 4.556
C3B #27 C4B #33 22 22 0 1.510 1.499 0.011 0.032 3.969
C3B #27 H3B #34 22 5 0 1.083 1.082 0.001 0.000 5.191
O2B #32 C4B #33 6 22 0 1.436 1.433 0.003 0.003 4.556
C4B #33 H4B #35 22 5 0 1.083 1.082 0.001 0.001 5.191
C4B #33 H5B #36 22 5 0 1.082 1.082 0.000 0.000 5.191
TOTAL BOND STRAIN ENERGY = 1.6052
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 O2 #2 C4 22 6 22 3 63.472 58.680 4.792 0.118 0.242
C1 N1 #3 C2 3 10 1 0 118.403 119.600 -1.197 0.026 0.821
C1 N1 #3 C1B 3 10 3 0 123.567 120.274 3.293 0.165 0.709
C2 N1 #3 C1B 1 10 3 0 118.026 119.600 -1.574 0.045 0.821
O1 C1 #4 N1 7 3 10 0 121.626 127.152 -5.526 0.631 0.907
O1 C1 #4 N1A 7 3 10 0 121.974 127.152 -5.178 0.552 0.907
N1 C1 #4 N1A 10 3 10 0 116.387 114.923 1.464 0.075 1.612
N1 C2 #5 C3 10 1 22 0 113.822 109.262 4.560 0.500 1.132
N1 C2 #5 H1 10 1 5 0 109.120 107.646 1.474 0.035 0.740
N1 C2 #5 H2 10 1 5 0 110.251 107.646 2.605 0.108 0.740
C3 C2 #5 H1 22 1 5 0 108.451 110.380 -1.929 0.051 0.618
C3 C2 #5 H2 22 1 5 0 108.646 110.380 -1.734 0.041 0.618
H1 C2 #5 H2 5 1 5 0 106.263 108.836 -2.573 0.076 0.516
O2 C3 #6 C2 6 22 1 0 116.797 113.545 3.252 0.267 1.179
O2 C3 #6 C4 6 22 22 3 58.335 60.711 -2.376 0.026 0.205
O2 C3 #6 H3 6 22 5 0 118.113 117.836 0.277 0.001 0.683
C2 C3 #6 C4 1 22 22 0 123.231 118.246 4.985 0.458 0.871
C2 C3 #6 H3 1 22 5 0 112.313 111.788 0.525 0.004 0.604
C4 C3 #6 H3 22 22 5 0 117.859 117.875 -0.016 0.000 0.583
O2 C4 #7 C3 6 22 22 3 58.192 60.711 -2.519 0.029 0.205
O2 C4 #7 H4 6 22 5 0 117.309 117.836 -0.527 0.004 0.683
O2 C4 #7 H5 6 22 5 0 117.785 117.836 -0.051 0.000 0.683
C3 C4 #7 H4 22 22 5 0 118.329 117.875 0.454 0.003 0.583
C3 C4 #7 H5 22 22 5 0 120.105 117.875 2.230 0.063 0.583
H4 C4 #7 H5 5 22 5 0 114.008 114.938 -0.930 0.005 0.242
C1 N1A #13 C1A 3 10 3 0 123.561 120.274 3.287 0.164 0.709
C1 N1A #13 C2A 3 10 1 0 118.022 119.600 -1.578 0.045 0.821
C1A N1A #13 C2A 3 10 1 0 118.414 119.600 -1.186 0.026 0.821
N1 C1B #14 O1B 10 3 7 0 121.979 127.152 -5.173 0.551 0.907
N1 C1B #14 N1B 10 3 10 0 116.387 114.923 1.464 0.075 1.612
O1B C1B #14 N1B 7 3 10 0 121.622 127.152 -5.530 0.632 0.907
N1A C1A #15 N1B 10 3 10 0 116.394 114.923 1.471 0.076 1.612
N1A C1A #15 O1A 10 3 7 0 121.618 127.152 -5.534 0.632 0.907
N1B C1A #15 O1A 10 3 7 0 121.976 127.152 -5.176 0.552 0.907
N1A C2A #16 C3A 10 1 22 0 113.825 109.262 4.563 0.500 1.132
N1A C2A #16 H1A 10 1 5 0 109.123 107.646 1.477 0.035 0.740
N1A C2A #16 H2A 10 1 5 0 110.241 107.646 2.595 0.107 0.740
C3A C2A #16 H1A 22 1 5 0 108.457 110.380 -1.923 0.051 0.618
C3A C2A #16 H2A 22 1 5 0 108.644 110.380 -1.736 0.041 0.618
H1A C2A #16 H2A 5 1 5 0 106.262 108.836 -2.574 0.076 0.516
C1B N1B #18 C1A 3 10 3 0 123.562 120.274 3.288 0.164 0.709
C1B N1B #18 C2B 3 10 1 0 118.407 119.600 -1.193 0.026 0.821
C1A N1B #18 C2B 3 10 1 0 118.028 119.600 -1.572 0.045 0.821
C2A C3A #20 O2A 1 22 6 0 116.799 113.545 3.254 0.267 1.179
C2A C3A #20 C4A 1 22 22 0 123.230 118.246 4.984 0.458 0.871
C2A C3A #20 H3A 1 22 5 0 112.309 111.788 0.521 0.004 0.604
O2A C3A #20 C4A 6 22 22 3 58.335 60.711 -2.376 0.026 0.205
O2A C3A #20 H3A 6 22 5 0 118.115 117.836 0.279 0.001 0.683
C4A C3A #20 H3A 22 22 5 0 117.864 117.875 -0.011 0.000 0.583
N1B C2B #23 C3B 10 1 22 0 113.821 109.262 4.559 0.499 1.132
N1B C2B #23 H1B 10 1 5 0 109.125 107.646 1.479 0.035 0.740
N1B C2B #23 H2B 10 1 5 0 110.245 107.646 2.599 0.108 0.740
C3B C2B #23 H1B 22 1 5 0 108.455 110.380 -1.925 0.051 0.618
C3B C2B #23 H2B 22 1 5 0 108.644 110.380 -1.736 0.041 0.618
H1B C2B #23 H2B 5 1 5 0 106.262 108.836 -2.574 0.076 0.516
C3A O2A #24 C4A 22 6 22 3 63.476 58.680 4.796 0.118 0.242
C3A C4A #25 O2A 22 22 6 3 58.190 60.711 -2.521 0.029 0.205
C3A C4A #25 H4A 22 22 5 0 118.322 117.875 0.447 0.003 0.583
C3A C4A #25 H5A 22 22 5 0 120.107 117.875 2.232 0.063 0.583
O2A C4A #25 H4A 6 22 5 0 117.299 117.836 -0.537 0.004 0.683
O2A C4A #25 H5A 6 22 5 0 117.789 117.836 -0.047 0.000 0.683
H4A C4A #25 H5A 5 22 5 0 114.016 114.938 -0.922 0.005 0.242
C2B C3B #27 O2B 1 22 6 0 116.799 113.545 3.254 0.267 1.179
C2B C3B #27 C4B 1 22 22 0 123.228 118.246 4.982 0.458 0.871
C2B C3B #27 H3B 1 22 5 0 112.308 111.788 0.520 0.004 0.604
O2B C3B #27 C4B 6 22 22 3 58.334 60.711 -2.377 0.026 0.205
O2B C3B #27 H3B 6 22 5 0 118.118 117.836 0.282 0.001 0.683
C4B C3B #27 H3B 22 22 5 0 117.866 117.875 -0.009 0.000 0.583
C3B O2B #32 C4B 22 6 22 3 63.478 58.680 4.798 0.118 0.242
C3B C4B #33 O2B 22 22 6 3 58.188 60.711 -2.523 0.029 0.205
C3B C4B #33 H4B 22 22 5 0 118.320 117.875 0.445 0.003 0.583
C3B C4B #33 H5B 22 22 5 0 120.106 117.875 2.231 0.063 0.583
O2B C4B #33 H4B 6 22 5 0 117.300 117.836 -0.536 0.004 0.683
O2B C4B #33 H5B 6 22 5 0 117.789 117.836 -0.047 0.000 0.683
H4B C4B #33 H5B 5 22 5 0 114.017 114.938 -0.921 0.005 0.242
TOTAL ANGLE STRAIN ENERGY = 9.8441
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 O2 #2 C4 22 6 22 5 63.472 4.792 0.001 0.003 0.300
C4 O2 #2 C3 22 6 22 5 63.472 4.792 0.003 0.011 0.300
C1 N1 #3 C2 3 10 1 0 118.403 -1.197 0.008 -0.008 0.340
C2 N1 #3 C1 1 10 3 0 118.403 -1.197 0.022 0.001 -0.021
C1 N1 #3 C1B 3 10 3 0 123.567 3.293 0.008 -0.015 -0.219
C1B N1 #3 C1 3 10 3 0 123.567 3.293 0.009 -0.016 -0.219
C2 N1 #3 C1B 1 10 3 0 118.026 -1.574 0.022 0.002 -0.021
C1B N1 #3 C2 3 10 1 0 118.026 -1.574 0.009 -0.012 0.340
O1 C1 #4 N1 7 3 10 0 121.626 -5.526 0.012 -0.130 0.771
N1 C1 #4 O1 10 3 7 0 121.626 -5.526 0.008 -0.040 0.353
O1 C1 #4 N1A 7 3 10 0 121.974 -5.178 0.012 -0.122 0.771
N1A C1 #4 O1 10 3 7 0 121.974 -5.178 0.009 -0.042 0.353
N1 C1 #4 N1A 10 3 10 0 116.387 1.464 0.008 0.032 1.050
N1A C1 #4 N1 10 3 10 0 116.387 1.464 0.009 0.035 1.050
N1 C2 #5 C3 10 1 22 0 113.822 4.560 0.022 0.076 0.300
C3 C2 #5 N1 22 1 10 0 113.822 4.560 0.022 0.075 0.300
N1 C2 #5 H1 10 1 5 0 109.120 1.474 0.022 0.021 0.261
H1 C2 #5 N1 5 1 10 0 109.120 1.474 0.003 0.001 0.043
N1 C2 #5 H2 10 1 5 0 110.251 2.605 0.022 0.038 0.261
H2 C2 #5 N1 5 1 10 0 110.251 2.605 0.003 0.001 0.043
C3 C2 #5 H1 22 1 5 0 108.451 -1.929 0.022 -0.028 0.267
H1 C2 #5 C3 5 1 22 0 108.451 -1.929 0.003 -0.001 0.055
C3 C2 #5 H2 22 1 5 0 108.646 -1.734 0.022 -0.025 0.267
H2 C2 #5 C3 5 1 22 0 108.646 -1.734 0.003 -0.001 0.055
H1 C2 #5 H2 5 1 5 0 106.263 -2.573 0.003 -0.003 0.115
H2 C2 #5 H1 5 1 5 0 106.263 -2.573 0.003 -0.002 0.115
O2 C3 #6 C2 6 22 1 0 116.797 3.252 0.001 0.002 0.300
C2 C3 #6 O2 1 22 6 0 116.797 3.252 0.022 0.053 0.300
O2 C3 #6 C4 6 22 22 5 58.335 -2.376 0.001 -0.001 0.300
C4 C3 #6 O2 22 22 6 5 58.335 -2.376 0.011 -0.019 0.300
O2 C3 #6 H3 6 22 5 0 118.113 0.277 0.001 0.000 0.300
H3 C3 #6 O2 5 22 6 0 118.113 0.277 0.001 0.000 0.100
C2 C3 #6 C4 1 22 22 0 123.231 4.985 0.022 0.054 0.199
C4 C3 #6 C2 22 22 1 0 123.231 4.985 0.011 0.005 0.039
C2 C3 #6 H3 1 22 5 0 112.313 0.525 0.022 0.002 0.067
H3 C3 #6 C2 5 22 1 0 112.313 0.525 0.001 0.000 0.174
C4 C3 #6 H3 22 22 5 0 117.859 -0.016 0.011 0.000 0.108
H3 C3 #6 C4 5 22 22 0 117.859 -0.016 0.001 0.000 0.181
O2 C4 #7 C3 6 22 22 5 58.192 -2.519 0.003 -0.006 0.300
C3 C4 #7 O2 22 22 6 5 58.192 -2.519 0.011 -0.020 0.300
O2 C4 #7 H4 6 22 5 0 117.309 -0.527 0.003 -0.001 0.300
H4 C4 #7 O2 5 22 6 0 117.309 -0.527 0.001 0.000 0.100
O2 C4 #7 H5 6 22 5 0 117.785 -0.051 0.003 0.000 0.300
H5 C4 #7 O2 5 22 6 0 117.785 -0.051 0.000 0.000 0.100
C3 C4 #7 H4 22 22 5 0 118.329 0.454 0.011 0.001 0.108
H4 C4 #7 C3 5 22 22 0 118.329 0.454 0.001 0.000 0.181
C3 C4 #7 H5 22 22 5 0 120.105 2.230 0.011 0.006 0.108
H5 C4 #7 C3 5 22 22 0 120.105 2.230 0.000 0.000 0.181
H4 C4 #7 H5 5 22 5 0 114.008 -0.930 0.001 -0.001 0.254
H5 C4 #7 H4 5 22 5 0 114.008 -0.930 0.000 0.000 0.254
C1 N1A #13 C1A 3 10 3 0 123.561 3.287 0.009 -0.016 -0.219
C1A N1A #13 C1 3 10 3 0 123.561 3.287 0.008 -0.015 -0.219
C1 N1A #13 C2A 3 10 1 0 118.022 -1.578 0.009 -0.012 0.340
C2A N1A #13 C1 1 10 3 0 118.022 -1.578 0.022 0.002 -0.021
C1A N1A #13 C2A 3 10 1 0 118.414 -1.186 0.008 -0.008 0.340
C2A N1A #13 C1A 1 10 3 0 118.414 -1.186 0.022 0.001 -0.021
N1 C1B #14 O1B 10 3 7 0 121.979 -5.173 0.009 -0.041 0.353
O1B C1B #14 N1 7 3 10 0 121.979 -5.173 0.012 -0.123 0.771
N1 C1B #14 N1B 10 3 10 0 116.387 1.464 0.009 0.035 1.050
N1B C1B #14 N1 10 3 10 0 116.387 1.464 0.008 0.032 1.050
O1B C1B #14 N1B 7 3 10 0 121.622 -5.530 0.012 -0.131 0.771
N1B C1B #14 O1B 10 3 7 0 121.622 -5.530 0.008 -0.041 0.353
N1A C1A #15 N1B 10 3 10 0 116.394 1.471 0.008 0.032 1.050
N1B C1A #15 N1A 10 3 10 0 116.394 1.471 0.009 0.035 1.050
N1A C1A #15 O1A 10 3 7 0 121.618 -5.534 0.008 -0.040 0.353
O1A C1A #15 N1A 7 3 10 0 121.618 -5.534 0.012 -0.131 0.771
N1B C1A #15 O1A 10 3 7 0 121.976 -5.176 0.009 -0.041 0.353
O1A C1A #15 N1B 7 3 10 0 121.976 -5.176 0.012 -0.123 0.771
N1A C2A #16 C3A 10 1 22 0 113.825 4.563 0.022 0.076 0.300
C3A C2A #16 N1A 22 1 10 0 113.825 4.563 0.022 0.074 0.300
N1A C2A #16 H1A 10 1 5 0 109.123 1.477 0.022 0.021 0.261
H1A C2A #16 N1A 5 1 10 0 109.123 1.477 0.003 0.001 0.043
N1A C2A #16 H2A 10 1 5 0 110.241 2.595 0.022 0.038 0.261
H2A C2A #16 N1A 5 1 10 0 110.241 2.595 0.003 0.001 0.043
C3A C2A #16 H1A 22 1 5 0 108.457 -1.923 0.022 -0.028 0.267
H1A C2A #16 C3A 5 1 22 0 108.457 -1.923 0.003 -0.001 0.055
C3A C2A #16 H2A 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267
H2A C2A #16 C3A 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055
H1A C2A #16 H2A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
H2A C2A #16 H1A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
C1B N1B #18 C1A 3 10 3 0 123.562 3.288 0.008 -0.015 -0.219
C1A N1B #18 C1B 3 10 3 0 123.562 3.288 0.009 -0.016 -0.219
C1B N1B #18 C2B 3 10 1 0 118.407 -1.193 0.008 -0.008 0.340
C2B N1B #18 C1B 1 10 3 0 118.407 -1.193 0.022 0.001 -0.021
C1A N1B #18 C2B 3 10 1 0 118.028 -1.572 0.009 -0.012 0.340
C2B N1B #18 C1A 1 10 3 0 118.028 -1.572 0.022 0.002 -0.021
C2A C3A #20 O2A 1 22 6 0 116.799 3.254 0.022 0.053 0.300
O2A C3A #20 C2A 6 22 1 0 116.799 3.254 0.001 0.002 0.300
C2A C3A #20 C4A 1 22 22 0 123.230 4.984 0.022 0.054 0.199
C4A C3A #20 C2A 22 22 1 0 123.230 4.984 0.011 0.005 0.039
C2A C3A #20 H3A 1 22 5 0 112.309 0.521 0.022 0.002 0.067
H3A C3A #20 C2A 5 22 1 0 112.309 0.521 0.001 0.000 0.174
O2A C3A #20 C4A 6 22 22 5 58.335 -2.376 0.001 -0.002 0.300
C4A C3A #20 O2A 22 22 6 5 58.335 -2.376 0.011 -0.019 0.300
O2A C3A #20 H3A 6 22 5 0 118.115 0.279 0.001 0.000 0.300
H3A C3A #20 O2A 5 22 6 0 118.115 0.279 0.001 0.000 0.100
C4A C3A #20 H3A 22 22 5 0 117.864 -0.011 0.011 0.000 0.108
H3A C3A #20 C4A 5 22 22 0 117.864 -0.011 0.001 0.000 0.181
N1B C2B #23 C3B 10 1 22 0 113.821 4.559 0.022 0.076 0.300
C3B C2B #23 N1B 22 1 10 0 113.821 4.559 0.022 0.075 0.300
N1B C2B #23 H1B 10 1 5 0 109.125 1.479 0.022 0.021 0.261
H1B C2B #23 N1B 5 1 10 0 109.125 1.479 0.003 0.001 0.043
N1B C2B #23 H2B 10 1 5 0 110.245 2.599 0.022 0.038 0.261
H2B C2B #23 N1B 5 1 10 0 110.245 2.599 0.003 0.001 0.043
C3B C2B #23 H1B 22 1 5 0 108.455 -1.925 0.022 -0.028 0.267
H1B C2B #23 C3B 5 1 22 0 108.455 -1.925 0.003 -0.001 0.055
C3B C2B #23 H2B 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267
H2B C2B #23 C3B 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055
H1B C2B #23 H2B 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
H2B C2B #23 H1B 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115
C3A O2A #24 C4A 22 6 22 5 63.476 4.796 0.001 0.003 0.300
C4A O2A #24 C3A 22 6 22 5 63.476 4.796 0.003 0.011 0.300
C3A C4A #25 O2A 22 22 6 5 58.190 -2.521 0.011 -0.020 0.300
O2A C4A #25 C3A 6 22 22 5 58.190 -2.521 0.003 -0.006 0.300
C3A C4A #25 H4A 22 22 5 0 118.322 0.447 0.011 0.001 0.108
H4A C4A #25 C3A 5 22 22 0 118.322 0.447 0.001 0.000 0.181
C3A C4A #25 H5A 22 22 5 0 120.107 2.232 0.011 0.006 0.108
H5A C4A #25 C3A 5 22 22 0 120.107 2.232 0.000 0.000 0.181
O2A C4A #25 H4A 6 22 5 0 117.299 -0.537 0.003 -0.001 0.300
H4A C4A #25 O2A 5 22 6 0 117.299 -0.537 0.001 0.000 0.100
O2A C4A #25 H5A 6 22 5 0 117.789 -0.047 0.003 0.000 0.300
H5A C4A #25 O2A 5 22 6 0 117.789 -0.047 0.000 0.000 0.100
H4A C4A #25 H5A 5 22 5 0 114.016 -0.922 0.001 -0.001 0.254
H5A C4A #25 H4A 5 22 5 0 114.016 -0.922 0.000 0.000 0.254
C2B C3B #27 O2B 1 22 6 0 116.799 3.254 0.022 0.053 0.300
O2B C3B #27 C2B 6 22 1 0 116.799 3.254 0.001 0.002 0.300
C2B C3B #27 C4B 1 22 22 0 123.228 4.982 0.022 0.054 0.199
C4B C3B #27 C2B 22 22 1 0 123.228 4.982 0.011 0.005 0.039
C2B C3B #27 H3B 1 22 5 0 112.308 0.520 0.022 0.002 0.067
H3B C3B #27 C2B 5 22 1 0 112.308 0.520 0.001 0.000 0.174
O2B C3B #27 C4B 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300
C4B C3B #27 O2B 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300
O2B C3B #27 H3B 6 22 5 0 118.118 0.282 0.001 0.000 0.300
H3B C3B #27 O2B 5 22 6 0 118.118 0.282 0.001 0.000 0.100
C4B C3B #27 H3B 22 22 5 0 117.866 -0.009 0.011 0.000 0.108
H3B C3B #27 C4B 5 22 22 0 117.866 -0.009 0.001 0.000 0.181
C3B O2B #32 C4B 22 6 22 5 63.478 4.798 0.001 0.003 0.300
C4B O2B #32 C3B 22 6 22 5 63.478 4.798 0.003 0.011 0.300
C3B C4B #33 O2B 22 22 6 5 58.188 -2.523 0.011 -0.020 0.300
O2B C4B #33 C3B 6 22 22 5 58.188 -2.523 0.003 -0.006 0.300
C3B C4B #33 H4B 22 22 5 0 118.320 0.445 0.011 0.001 0.108
H4B C4B #33 C3B 5 22 22 0 118.320 0.445 0.001 0.000 0.181
C3B C4B #33 H5B 22 22 5 0 120.106 2.231 0.011 0.006 0.108
H5B C4B #33 C3B 5 22 22 0 120.106 2.231 0.000 0.000 0.181
O2B C4B #33 H4B 6 22 5 0 117.300 -0.536 0.003 -0.001 0.300
H4B C4B #33 O2B 5 22 6 0 117.300 -0.536 0.001 0.000 0.100
O2B C4B #33 H5B 6 22 5 0 117.789 -0.047 0.003 0.000 0.300
H5B C4B #33 O2B 5 22 6 0 117.789 -0.047 0.000 0.000 0.100
H4B C4B #33 H5B 5 22 5 0 114.017 -0.921 0.001 -0.001 0.254
H5B C4B #33 H4B 5 22 5 0 114.017 -0.921 0.000 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2272
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C1B #14 3 10 1 3 -0.583 0.000 -0.020
C1 N1 C1B C2 #5 3 10 3 1 0.615 0.000 -0.020
C2 N1 C1B C1 #4 1 10 3 3 -0.581 0.000 -0.020
O1 C1 N1 N1A #13 7 3 10 10 1.138 0.003 0.113
O1 C1 N1A N1 #3 7 3 10 10 -1.143 0.003 0.113
N1 C1 N1A O1 #1 10 3 10 7 1.082 0.003 0.113
C1 N1A C1A C2A #16 3 10 3 1 -0.624 0.000 -0.020
C1 N1A C2A C1A #15 3 10 1 3 0.589 0.000 -0.020
C1A N1A C2A C1 #4 3 10 1 3 -0.591 0.000 -0.020
N1 C1B O1B N1B #18 10 3 7 10 1.142 0.003 0.113
N1 C1B N1B O1B #17 10 3 10 7 -1.081 0.003 0.113
O1B C1B N1B N1 #3 7 3 10 10 1.137 0.003 0.113
N1A C1A N1B O1A #19 10 3 10 7 1.082 0.003 0.113
N1A C1A O1A N1B #18 10 3 7 10 -1.138 0.003 0.113
N1B C1A O1A N1A #13 10 3 7 10 1.142 0.003 0.113
C1B N1B C1A C2B #23 3 10 3 1 0.613 0.000 -0.020
C1B N1B C2B C1A #15 3 10 1 3 -0.581 0.000 -0.020
C1A N1B C2B C1B #14 3 10 1 3 0.579 0.000 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0266
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 N1 #3 C2 7 3 10 1 0 5.051 -0.414 -0.319 6.294 -0.147
O1 C1 #4 N1 #3 C1B 7 3 10 3 0 -175.649 -0.004 0.776 -0.585 -0.145
O1 C1 #4 N1A #13 C1A 7 3 10 3 0 175.646 -0.004 0.776 -0.585 -0.145
O1 C1 #4 N1A #13 C2A 7 3 10 1 0 -5.061 -0.414 -0.319 6.294 -0.147
O2 C3 #6 C2 #5 N1 6 22 1 10 0 21.233 0.170 0.000 0.000 0.236
O2 C3 #6 C2 #5 H1 6 22 1 5 0 -100.419 0.179 0.000 0.000 0.236
O2 C3 #6 C2 #5 H2 6 22 1 5 0 144.484 0.152 0.000 0.000 0.236
O2 C3 #6 C4 #7 H4 6 22 22 5 0 106.199 0.207 0.000 0.000 0.236
O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.930 0.205 0.000 0.000 0.236
O2 C4 #7 C3 #6 C2 6 22 22 1 0 103.248 0.193 0.000 0.000 0.236
O2 C4 #7 C3 #6 H3 6 22 22 5 0 -107.470 0.212 0.000 0.000 0.236
N1 C1 #4 N1A #13 C1A 10 3 10 3 0 -3.078 0.017 0.000 6.000 0.000
N1 C1 #4 N1A #13 C2A 10 3 10 1 0 176.215 0.026 0.000 6.000 0.000
N1 C2 #5 C3 #6 C4 10 1 22 22 0 -46.917 0.027 0.000 0.000 0.236
N1 C2 #5 C3 #6 H3 10 1 22 5 0 162.303 0.047 0.000 0.000 0.236
N1 C1B #14 N1B #18 C1A 10 3 10 3 0 3.084 0.017 0.000 6.000 0.000
N1 C1B #14 N1B #18 C2B 10 3 10 1 0 -176.219 0.026 0.000 6.000 0.000
C1 N1 #3 C2 #5 C3 3 10 1 22 0 93.182 0.583 0.000 0.000 1.000
C1 N1 #3 C2 #5 H1 3 10 1 5 0 -145.537 0.265 -2.099 1.363 0.021
C1 N1 #3 C2 #5 H2 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021
C1 N1 #3 C1B #14 O1B 3 10 3 7 0 175.641 -0.004 0.776 -0.585 -0.145
C1 N1 #3 C1B #14 N1B 3 10 3 10 0 -3.084 0.017 0.000 6.000 0.000
C1 N1A #13 C1A #15 N1B 3 10 3 10 0 3.079 0.017 0.000 6.000 0.000
C1 N1A #13 C1A #15 O1A 3 10 3 7 0 -175.651 -0.004 0.776 -0.585 -0.145
C1 N1A #13 C2A #16 C3A 3 10 1 22 0 -86.159 0.400 0.000 0.000 1.000
C1 N1A #13 C2A #16 H1A 3 10 1 5 0 35.134 -1.449 -2.099 1.363 0.021
C1 N1A #13 C2A #16 H2A 3 10 1 5 0 151.477 0.193 -2.099 1.363 0.021
C2 N1 #3 C1 #4 N1A 1 10 3 10 0 -176.220 0.026 0.000 6.000 0.000
C2 N1 #3 C1B #14 O1B 1 10 3 7 0 -5.055 -0.414 -0.319 6.294 -0.147
C2 N1 #3 C1B #14 N1B 1 10 3 10 0 176.219 0.026 0.000 6.000 0.000
C2 C3 #6 O2 #2 C4 1 22 6 22 0 -114.194 0.212 0.000 0.000 0.217
C2 C3 #6 C4 #7 H4 1 22 22 5 0 -150.554 0.115 0.000 0.000 0.236
C2 C3 #6 C4 #7 H5 1 22 22 5 0 -2.682 0.235 0.000 0.000 0.236
C3 O2 #2 C4 #7 H4 22 6 22 5 0 -107.950 0.196 0.000 0.000 0.217
C3 O2 #2 C4 #7 H5 22 6 22 5 0 109.899 0.202 0.000 0.000 0.217
C3 C2 #5 N1 #3 C1B 22 1 10 3 0 -86.158 0.400 0.000 0.000 1.000
C4 O2 #2 C3 #6 H3 22 6 22 5 0 107.036 0.193 0.000 0.000 0.217
C4 C3 #6 C2 #5 H1 22 22 1 5 0 -168.569 0.021 0.000 0.000 0.236
C4 C3 #6 C2 #5 H2 22 22 1 5 0 76.334 0.041 0.000 0.000 0.236
H1 C2 #5 N1 #3 C1B 5 1 10 3 0 35.123 -1.449 -2.099 1.363 0.021
H1 C2 #5 C3 #6 H3 5 1 22 5 0 40.651 0.056 0.000 0.000 0.236
H2 C2 #5 N1 #3 C1B 5 1 10 3 0 151.471 0.193 -2.099 1.363 0.021
H2 C2 #5 C3 #6 H3 5 1 22 5 0 -74.447 0.032 0.000 0.000 0.236
H3 C3 #6 C4 #7 H4 5 22 22 5 0 -1.271 0.236 0.000 0.000 0.236
H3 C3 #6 C4 #7 H5 5 22 22 5 0 146.600 0.139 0.000 0.000 0.236
N1A C1 #4 N1 #3 C1B 10 3 10 3 0 3.081 0.017 0.000 6.000 0.000
N1A C1A #15 N1B #18 C1B 10 3 10 3 0 -3.082 0.017 0.000 6.000 0.000
N1A C1A #15 N1B #18 C2B 10 3 10 1 0 176.223 0.026 0.000 6.000 0.000
N1A C2A #16 C3A #20 O2A 10 1 22 6 0 21.240 0.170 0.000 0.000 0.236
N1A C2A #16 C3A #20 C4A 10 1 22 22 0 -46.910 0.027 0.000 0.000 0.236
N1A C2A #16 C3A #20 H3A 10 1 22 5 0 162.309 0.047 0.000 0.000 0.236
C1B N1B #18 C1A #15 O1A 3 10 3 7 0 175.642 -0.004 0.776 -0.585 -0.145
C1B N1B #18 C2B #23 C3B 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000
C1B N1B #18 C2B #23 H1B 3 10 1 5 0 -145.531 0.265 -2.099 1.363 0.021
C1B N1B #18 C2B #23 H2B 3 10 1 5 0 -29.185 -1.631 -2.099 1.363 0.021
C1A N1A #13 C2A #16 C3A 3 10 1 22 0 93.172 0.583 0.000 0.000 1.000
C1A N1A #13 C2A #16 H1A 3 10 1 5 0 -145.535 0.265 -2.099 1.363 0.021
C1A N1A #13 C2A #16 H2A 3 10 1 5 0 -29.192 -1.631 -2.099 1.363 0.021
C1A N1B #18 C1B #14 O1B 3 10 3 7 0 -175.647 -0.004 0.776 -0.585 -0.145
C1A N1B #18 C2B #23 C3B 3 10 1 22 0 -86.162 0.400 0.000 0.000 1.000
C1A N1B #18 C2B #23 H1B 3 10 1 5 0 35.127 -1.449 -2.099 1.363 0.021
C1A N1B #18 C2B #23 H2B 3 10 1 5 0 151.473 0.193 -2.099 1.363 0.021
C2A N1A #13 C1A #15 N1B 1 10 3 10 0 -176.212 0.026 0.000 6.000 0.000
C2A N1A #13 C1A #15 O1A 1 10 3 7 0 5.058 -0.414 -0.319 6.294 -0.147
C2A C3A #20 O2A #24 C4A 1 22 6 22 0 -114.192 0.212 0.000 0.000 0.217
C2A C3A #20 C4A #25 O2A 1 22 22 6 0 103.250 0.193 0.000 0.000 0.236
C2A C3A #20 C4A #25 H4A 1 22 22 5 0 -150.561 0.115 0.000 0.000 0.236
C2A C3A #20 C4A #25 H5A 1 22 22 5 0 -2.683 0.235 0.000 0.000 0.236
O1B C1B #14 N1B #18 C2B 7 3 10 1 0 5.051 -0.414 -0.319 6.294 -0.147
N1B C2B #23 C3B #27 O2B 10 1 22 6 0 21.235 0.170 0.000 0.000 0.236
N1B C2B #23 C3B #27 C4B 10 1 22 22 0 -46.913 0.027 0.000 0.000 0.236
N1B C2B #23 C3B #27 H3B 10 1 22 5 0 162.307 0.047 0.000 0.000 0.236
O1A C1A #15 N1B #18 C2B 7 3 10 1 0 -5.052 -0.414 -0.319 6.294 -0.147
C3A O2A #24 C4A #25 H4A 22 6 22 5 0 -107.945 0.196 0.000 0.000 0.217
C3A O2A #24 C4A #25 H5A 22 6 22 5 0 109.898 0.202 0.000 0.000 0.217
H1A C2A #16 C3A #20 O2A 5 1 22 6 0 -100.423 0.179 0.000 0.000 0.236
H1A C2A #16 C3A #20 C4A 5 1 22 22 0 -168.572 0.021 0.000 0.000 0.236
H1A C2A #16 C3A #20 H3A 5 1 22 5 0 40.647 0.056 0.000 0.000 0.236
H2A C2A #16 C3A #20 O2A 5 1 22 6 0 144.478 0.152 0.000 0.000 0.236
H2A C2A #16 C3A #20 C4A 5 1 22 22 0 76.329 0.041 0.000 0.000 0.236
H2A C2A #16 C3A #20 H3A 5 1 22 5 0 -74.452 0.032 0.000 0.000 0.236
C2B C3B #27 O2B #32 C4B 1 22 6 22 0 -114.189 0.212 0.000 0.000 0.217
C2B C3B #27 C4B #33 O2B 1 22 22 6 0 103.250 0.193 0.000 0.000 0.236
C2B C3B #27 C4B #33 H4B 1 22 22 5 0 -150.559 0.115 0.000 0.000 0.236
C2B C3B #27 C4B #33 H5B 1 22 22 5 0 -2.682 0.235 0.000 0.000 0.236
O2A C3A #20 C4A #25 H4A 6 22 22 5 0 106.189 0.206 0.000 0.000 0.236
O2A C3A #20 C4A #25 H5A 6 22 22 5 0 -105.933 0.205 0.000 0.000 0.236
O2A C4A #25 C3A #20 H3A 6 22 22 5 0 -107.470 0.212 0.000 0.000 0.236
C4A O2A #24 C3A #20 H3A 22 6 22 5 0 107.041 0.193 0.000 0.000 0.217
H3A C3A #20 C4A #25 H4A 5 22 22 5 0 -1.281 0.236 0.000 0.000 0.236
H3A C3A #20 C4A #25 H5A 5 22 22 5 0 146.597 0.139 0.000 0.000 0.236
C3B O2B #32 C4B #33 H4B 22 6 22 5 0 -107.942 0.196 0.000 0.000 0.217
C3B O2B #32 C4B #33 H5B 22 6 22 5 0 109.897 0.202 0.000 0.000 0.217
H1B C2B #23 C3B #27 O2B 5 1 22 6 0 -100.426 0.179 0.000 0.000 0.236
H1B C2B #23 C3B #27 C4B 5 1 22 22 0 -168.574 0.020 0.000 0.000 0.236
H1B C2B #23 C3B #27 H3B 5 1 22 5 0 40.647 0.056 0.000 0.000 0.236
H2B C2B #23 C3B #27 O2B 5 1 22 6 0 144.476 0.152 0.000 0.000 0.236
H2B C2B #23 C3B #27 C4B 5 1 22 22 0 76.328 0.041 0.000 0.000 0.236
H2B C2B #23 C3B #27 H3B 5 1 22 5 0 -74.451 0.032 0.000 0.000 0.236
O2B C3B #27 C4B #33 H4B 6 22 22 5 0 106.191 0.206 0.000 0.000 0.236
O2B C3B #27 C4B #33 H5B 6 22 22 5 0 -105.932 0.205 0.000 0.000 0.236
O2B C4B #33 C3B #27 H3B 6 22 22 5 0 -107.472 0.212 0.000 0.000 0.236
C4B O2B #32 C3B #27 H3B 22 6 22 5 0 107.041 0.193 0.000 0.000 0.217
H3B C3B #27 C4B #33 H4B 5 22 22 5 0 -1.281 0.236 0.000 0.000 0.236
H3B C3B #27 C4B #33 H5B 5 22 22 5 0 146.596 0.139 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 2.0412
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-198.155 30.756 77.190 -46.434 -226.167 -2.743
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
N1 #3 O2 #2 2.782 1.244 2.214 -0.971 10.937 3.742 0.071
C1 #4 O2 #2 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
C2 #5 O1 #1 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067
C3 #6 O1 #1 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
C3 #6 C1 #4 3.309 0.194 0.647 -0.454 -2.405 3.984 0.068
C4 #7 O1 #1 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4 #7 N1 #3 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4 #7 C1 #4 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
H1 #8 O2 #2 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
H1 #8 C1 #4 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H1 #8 C4 #7 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
H2 #9 O1 #1 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
H2 #9 O2 #2 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
H2 #9 C1 #4 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2 #9 C4 #7 3.040 0.066 0.240 -0.175 0.000 3.633 0.027
H3 #10 N1 #3 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3 #10 H1 #8 2.371 0.133 0.320 -0.186 0.000 2.970 0.022
H3 #10 H2 #9 2.580 0.015 0.123 -0.108 0.000 2.970 0.022
H4 #11 C2 #5 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4 #11 H3 #10 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5 #12 O1 #1 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5 #12 N1 #3 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5 #12 C1 #4 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5 #12 C2 #5 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5 #12 H2 #9 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5 #12 H3 #10 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
N1A #13 C2 #5 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
N1A #13 C3 #6 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
N1A #13 C4 #7 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
N1A #13 H5 #12 3.695 -0.028 0.019 -0.047 -3.725 3.563 0.030
C1B #14 O1 #1 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
C1B #14 O2 #2 3.116 0.250 0.737 -0.486 -21.421 3.799 0.067
C1B #14 C3 #6 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C1B #14 C4 #7 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C1B #14 H1 #8 2.562 0.894 1.417 -0.523 0.000 3.633 0.027
C1B #14 H2 #9 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
C1B #14 H5 #12 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
C1B #14 N1A #13 2.754 2.494 3.898 -1.404 -25.749 3.938 0.070
C1A #15 O1 #1 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
C1A #15 N1 #3 2.754 2.495 3.899 -1.404 -25.750 3.938 0.070
C1A #15 C2 #5 4.211 -0.060 0.031 -0.091 21.246 3.961 0.068
C2A #16 O1 #1 2.729 1.496 2.529 -1.033 -20.182 3.747 0.067
C2A #16 N1 #3 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
C2A #16 C1B #14 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
O1B #17 O2 #2 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O1B #17 C1 #4 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
O1B #17 C2 #5 2.729 1.495 2.528 -1.033 -20.181 3.747 0.067
O1B #17 C3 #6 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066
O1B #17 C4 #7 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
O1B #17 H1 #8 2.397 0.784 1.334 -0.551 0.000 3.280 0.036
O1B #17 N1A #13 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
O1B #17 C1A #15 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
N1B #18 O1 #1 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
N1B #18 O2 #2 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
N1B #18 C1 #4 2.754 2.494 3.898 -1.404 -25.749 3.938 0.070
N1B #18 C2 #5 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
N1B #18 C3 #6 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
N1B #18 C2A #16 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
O1A #19 N1 #3 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070
O1A #19 C1 #4 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066
O1A #19 C1B #14 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066
O1A #19 C2A #16 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067
C3A #20 O1 #1 3.370 -0.005 0.271 -0.276 2.602 3.776 0.066
C3A #20 N1 #3 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
C3A #20 C1 #4 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C3A #20 C1A #15 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C3A #20 N1B #18 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
C3A #20 O1A #19 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
H1A #21 O1 #1 2.397 0.784 1.334 -0.551 0.000 3.280 0.036
H1A #21 C1 #4 2.563 0.894 1.417 -0.523 0.000 3.633 0.027
H1A #21 C1A #15 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H2A #22 C1 #4 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
H2A #22 C1A #15 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2A #22 O1A #19 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
C2B #23 N1 #3 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070
C2B #23 C1 #4 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068
C2B #23 N1A #13 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070
C2B #23 O1B #17 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067
C2B #23 O1A #19 2.729 1.495 2.529 -1.033 -20.182 3.747 0.067
O2A #24 O1 #1 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O2A #24 N1 #3 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
O2A #24 C1 #4 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067
O2A #24 C4 #7 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
O2A #24 H5 #12 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
O2A #24 N1A #13 2.782 1.243 2.213 -0.970 10.937 3.742 0.071
O2A #24 C1A #15 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
O2A #24 O1A #19 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
O2A #24 H1A #21 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
O2A #24 H2A #22 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
C4A #25 O1 #1 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
C4A #25 C1 #4 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C4A #25 N1A #13 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4A #25 C1A #15 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
C4A #25 N1B #18 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
C4A #25 O1A #19 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4A #25 H1A #21 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
C4A #25 H2A #22 3.040 0.066 0.241 -0.175 0.000 3.633 0.027
H3A #26 N1A #13 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3A #26 H1A #21 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3A #26 H2A #22 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
C3B #27 N1 #3 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070
C3B #27 N1A #13 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070
C3B #27 C1B #14 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068
C3B #27 C1A #15 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068
C3B #27 O1B #17 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066
C3B #27 O1A #19 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066
H1B #28 C1B #14 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027
H1B #28 C1A #15 2.563 0.894 1.417 -0.523 0.000 3.633 0.027
H1B #28 O1A #19 2.397 0.783 1.334 -0.551 0.000 3.280 0.036
H2B #29 C1B #14 2.562 0.897 1.421 -0.524 0.000 3.633 0.027
H2B #29 C1A #15 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027
H2B #29 O1B #17 2.368 0.904 1.498 -0.594 0.000 3.280 0.036
H4A #30 C2A #16 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4A #30 H3A #26 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5A #31 C1 #4 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
H5A #31 N1A #13 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030
H5A #31 C1A #15 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5A #31 C2A #16 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5A #31 N1B #18 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
H5A #31 O1A #19 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5A #31 H2A #22 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5A #31 H3A #26 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
O2B #32 N1A #13 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071
O2B #32 C1B #14 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067
O2B #32 C1A #15 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067
O2B #32 O1B #17 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076
O2B #32 N1B #18 2.782 1.244 2.214 -0.971 10.937 3.742 0.071
O2B #32 O1A #19 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076
O2B #32 C4A #25 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
O2B #32 H1B #28 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035
O2B #32 H2B #29 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035
O2B #32 H5A #31 2.953 0.001 0.154 -0.153 -3.273 3.325 0.035
C4B #33 O2 #2 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067
C4B #33 N1 #3 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070
C4B #33 C1B #14 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068
C4B #33 C1A #15 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068
C4B #33 O1B #17 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066
C4B #33 N1B #18 3.098 0.547 1.207 -0.661 1.728 3.938 0.070
C4B #33 O1A #19 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066
C4B #33 H1B #28 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027
C4B #33 H2B #29 3.040 0.066 0.240 -0.175 0.000 3.633 0.027
H3B #34 N1B #18 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030
H3B #34 H1B #28 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
H3B #34 H2B #29 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H4B #35 C2B #23 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028
H4B #35 H3B #34 2.530 0.032 0.154 -0.123 0.965 2.970 0.022
H5B #36 O2 #2 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035
H5B #36 N1 #3 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030
H5B #36 C1B #14 2.828 0.254 0.532 -0.279 7.961 3.633 0.027
H5B #36 C1A #15 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027
H5B #36 O1B #17 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036
H5B #36 N1B #18 2.950 0.091 0.294 -0.203 -4.650 3.563 0.030
H5B #36 C2B #23 2.895 0.152 0.382 -0.231 3.341 3.599 0.028
H5B #36 H2B #29 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H5B #36 H3B #34 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'- 981051407
New Structure Name/Conformational Index: CIVLAU02
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 6
PI PAIR ON O OR S 9
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R
C5 #5 CR4R O1 #6 OR C6 #7 CR C7 #8 CR
O2 #9 OR C8 #10 COO O3 #11 O=CO O4 #12 OC=O
C9 #13 CR C10 #14 COO O5 #15 O=CO O6 #16 OC=O
C11 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HC H14 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20
C5 #5 20 O1 #6 6 C6 #7 1 C7 #8 1
O2 #9 6 C8 #10 3 O3 #11 7 O4 #12 6
C9 #13 1 C10 #14 3 O5 #15 7 O6 #16 6
C11 #17 1 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 5 H14 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 O1 #6 0.000 C6 #7 0.000 C7 #8 0.000
O2 #9 0.000 C8 #10 0.000 O3 #11 0.000 O4 #12 0.000
C9 #13 0.000 C10 #14 0.000 O5 #15 0.000 O6 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.053 C3 #3 0.000 C4 #4 0.053
C5 #5 0.516 O1 #6 -0.538 C6 #7 0.280 C7 #8 0.280
O2 #9 -0.538 C8 #10 0.667 O3 #11 -0.570 O4 #12 -0.430
C9 #13 0.280 C10 #14 0.667 O5 #15 -0.570 O6 #16 -0.430
C11 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 16.12616
Bond Stretching 4.87520
Angle Bending 42.71854
Out-of-Plane Bending 0.05464
Stretch-Bend -4.32609
Bond Torsion
Rotatable Bonds 0.12530
Ring Bonds 4.26526
Total Torsion 4.39056
Nonbonded
vdW Repulsion 49.18475
vdW Attraction -29.17407
Net vdW 20.01068
Electrostatic -51.59736
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 20 20 0 1.583 1.526 0.057 0.773 3.663
C1 #1 C4 #4 20 20 0 1.583 1.526 0.057 0.760 3.663
C1 #1 C5 #5 20 20 0 1.571 1.526 0.045 0.489 3.663
C1 #1 H1 #18 20 5 0 1.079 1.093 -0.014 0.069 4.852
C2 #2 C3 #3 20 20 0 1.583 1.526 0.057 0.759 3.663
C2 #2 C8 #10 20 3 0 1.541 1.530 0.011 0.026 3.298
C2 #2 H2 #19 20 5 0 1.102 1.093 0.009 0.026 4.852
C3 #3 C4 #4 20 20 0 1.583 1.526 0.057 0.772 3.663
C3 #3 C5 #5 20 20 0 1.571 1.526 0.045 0.488 3.663
C3 #3 H3 #20 20 5 0 1.079 1.093 -0.014 0.069 4.852
C4 #4 C10 #14 20 3 0 1.540 1.530 0.010 0.025 3.298
C4 #4 H4 #21 20 5 0 1.102 1.093 0.009 0.026 4.852
C5 #5 O1 #6 20 6 0 1.445 1.433 0.012 0.060 5.623
C5 #5 O2 #9 20 6 0 1.445 1.433 0.012 0.060 5.623
O1 #6 C6 #7 6 1 0 1.432 1.418 0.014 0.068 5.047
C6 #7 C7 #8 1 1 0 1.516 1.508 0.008 0.021 4.258
C6 #7 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #7 H6 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #8 O2 #9 1 6 0 1.432 1.418 0.014 0.068 5.047
C7 #8 H7 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #8 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #10 O3 #11 3 7 0 1.230 1.222 0.008 0.063 12.950
C8 #10 O4 #12 3 6 0 1.367 1.355 0.012 0.060 5.801
O4 #12 C9 #13 6 1 0 1.428 1.418 0.010 0.033 5.047
C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #13 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #14 O5 #15 3 7 0 1.230 1.222 0.008 0.062 12.950
C10 #14 O6 #16 3 6 0 1.367 1.355 0.012 0.060 5.801
O6 #16 C11 #17 6 1 0 1.428 1.418 0.010 0.032 5.047
C11 #17 H12 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #17 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 4.8752
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 20 20 20 4 84.130 90.294 -6.164 0.998 1.149
C2 C1 #1 C5 20 20 20 4 86.565 90.294 -3.729 0.359 1.149
C2 C1 #1 H1 20 20 5 0 127.638 113.940 13.698 2.098 0.564
C4 C1 #1 C5 20 20 20 4 86.580 90.294 -3.714 0.356 1.149
C4 C1 #1 H1 20 20 5 0 127.543 113.940 13.603 2.071 0.564
C5 C1 #1 H1 20 20 5 0 129.365 113.940 15.425 2.625 0.564
C1 C2 #2 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149
C1 C2 #2 C8 20 20 3 0 121.796 118.273 3.523 0.225 0.849
C1 C2 #2 H2 20 20 5 0 114.340 113.940 0.400 0.002 0.564
C3 C2 #2 C8 20 20 3 0 120.536 118.273 2.263 0.094 0.849
C3 C2 #2 H2 20 20 5 0 114.184 113.940 0.244 0.001 0.564
C8 C2 #2 H2 3 20 5 0 107.413 112.989 -5.576 0.442 0.624
C2 C3 #3 C4 20 20 20 4 84.132 90.294 -6.162 0.998 1.149
C2 C3 #3 C5 20 20 20 4 86.585 90.294 -3.709 0.355 1.149
C2 C3 #3 H3 20 20 5 0 127.539 113.940 13.599 2.070 0.564
C4 C3 #3 C5 20 20 20 4 86.566 90.294 -3.728 0.359 1.149
C4 C3 #3 H3 20 20 5 0 127.635 113.940 13.695 2.097 0.564
C5 C3 #3 H3 20 20 5 0 129.365 113.940 15.425 2.625 0.564
C1 C4 #4 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149
C1 C4 #4 C10 20 20 3 0 120.538 118.273 2.265 0.094 0.849
C1 C4 #4 H4 20 20 5 0 114.179 113.940 0.239 0.001 0.564
C3 C4 #4 C10 20 20 3 0 121.800 118.273 3.527 0.226 0.849
C3 C4 #4 H4 20 20 5 0 114.342 113.940 0.402 0.002 0.564
C10 C4 #4 H4 3 20 5 0 107.411 112.989 -5.578 0.442 0.624
C1 C5 #5 C3 20 20 20 4 76.857 90.294 -13.437 4.975 1.149
C1 C5 #5 O1 20 20 6 0 117.593 116.117 1.476 0.052 1.109
C1 C5 #5 O2 20 20 6 0 118.024 116.117 1.907 0.087 1.109
C3 C5 #5 O1 20 20 6 0 118.025 116.117 1.908 0.087 1.109
C3 C5 #5 O2 20 20 6 0 117.596 116.117 1.479 0.053 1.109
O1 C5 #5 O2 6 20 6 0 106.898 114.408 -7.510 1.878 1.443
C5 O1 #6 C6 20 6 1 0 107.432 112.833 -5.401 0.873 1.316
O1 C6 #7 C7 6 1 1 0 103.182 108.133 -4.951 0.552 0.992
O1 C6 #7 H5 6 1 5 0 107.950 108.577 -0.627 0.007 0.781
O1 C6 #7 H6 6 1 5 0 110.900 108.577 2.323 0.091 0.781
C7 C6 #7 H5 1 1 5 0 111.604 110.549 1.055 0.015 0.636
C7 C6 #7 H6 1 1 5 0 113.012 110.549 2.463 0.083 0.636
H5 C6 #7 H6 5 1 5 0 109.920 108.836 1.084 0.013 0.516
C6 C7 #8 O2 1 1 6 0 103.181 108.133 -4.952 0.552 0.992
C6 C7 #8 H7 1 1 5 0 113.012 110.549 2.463 0.083 0.636
C6 C7 #8 H8 1 1 5 0 111.605 110.549 1.056 0.015 0.636
O2 C7 #8 H7 6 1 5 0 110.897 108.577 2.320 0.091 0.781
O2 C7 #8 H8 6 1 5 0 107.953 108.577 -0.624 0.007 0.781
H7 C7 #8 H8 5 1 5 0 109.918 108.836 1.082 0.013 0.516
C5 O2 #9 C7 20 6 1 0 107.433 112.833 -5.400 0.873 1.316
C2 C8 #10 O3 20 3 7 0 124.797 129.492 -4.695 0.356 0.713
C2 C8 #10 O4 20 3 6 0 111.549 113.581 -2.032 0.108 1.182
O3 C8 #10 O4 7 3 6 0 123.624 124.425 -0.801 0.016 1.155
C8 O4 #12 C9 3 6 1 0 114.084 108.055 6.029 0.705 0.923
O4 C9 #13 H9 6 1 5 0 110.593 108.577 2.016 0.069 0.781
O4 C9 #13 H10 6 1 5 0 108.026 108.577 -0.551 0.005 0.781
O4 C9 #13 H11 6 1 5 0 110.454 108.577 1.877 0.060 0.781
H9 C9 #13 H10 5 1 5 0 108.388 108.836 -0.448 0.002 0.516
H9 C9 #13 H11 5 1 5 0 110.853 108.836 2.017 0.045 0.516
H10 C9 #13 H11 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
C4 C10 #14 O5 20 3 7 0 124.799 129.492 -4.693 0.356 0.713
C4 C10 #14 O6 20 3 6 0 111.554 113.581 -2.027 0.108 1.182
O5 C10 #14 O6 7 3 6 0 123.618 124.425 -0.807 0.017 1.155
C10 O6 #16 C11 3 6 1 0 114.087 108.055 6.032 0.705 0.923
O6 C11 #17 H12 6 1 5 0 108.024 108.577 -0.553 0.005 0.781
O6 C11 #17 H13 6 1 5 0 110.460 108.577 1.883 0.060 0.781
O6 C11 #17 H14 6 1 5 0 110.600 108.577 2.023 0.069 0.781
H12 C11 #17 H13 5 1 5 0 108.434 108.836 -0.402 0.002 0.516
H12 C11 #17 H14 5 1 5 0 108.383 108.836 -0.453 0.002 0.516
H13 C11 #17 H14 5 1 5 0 110.845 108.836 2.009 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 42.7185
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 20 20 20 4 84.130 -6.164 0.057 -0.251 0.283
C4 C1 #1 C2 20 20 20 4 84.130 -6.164 0.057 -0.249 0.283
C2 C1 #1 C5 20 20 20 4 86.565 -3.729 0.057 -0.152 0.283
C5 C1 #1 C2 20 20 20 4 86.565 -3.729 0.045 -0.119 0.283
C2 C1 #1 H1 20 20 5 0 127.638 13.698 0.057 0.156 0.079
H1 C1 #1 C2 5 20 20 0 127.638 13.698 -0.014 -0.048 0.101
C4 C1 #1 C5 20 20 20 4 86.580 -3.714 0.057 -0.150 0.283
C5 C1 #1 C4 20 20 20 4 86.580 -3.714 0.045 -0.119 0.283
C4 C1 #1 H1 20 20 5 0 127.543 13.603 0.057 0.153 0.079
H1 C1 #1 C4 5 20 20 0 127.543 13.603 -0.014 -0.048 0.101
C5 C1 #1 H1 20 20 5 0 129.365 15.425 0.045 0.138 0.079
H1 C1 #1 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101
C1 C2 #2 C3 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283
C3 C2 #2 C1 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283
C1 C2 #2 C8 20 20 3 0 121.796 3.523 0.057 0.152 0.300
C8 C2 #2 C1 3 20 20 0 121.796 3.523 0.011 0.028 0.300
C1 C2 #2 H2 20 20 5 0 114.340 0.400 0.057 0.005 0.079
H2 C2 #2 C1 5 20 20 0 114.340 0.400 0.009 0.001 0.101
C3 C2 #2 C8 20 20 3 0 120.536 2.263 0.057 0.097 0.300
C8 C2 #2 C3 3 20 20 0 120.536 2.263 0.011 0.018 0.300
C3 C2 #2 H2 20 20 5 0 114.184 0.244 0.057 0.003 0.079
H2 C2 #2 C3 5 20 20 0 114.184 0.244 0.009 0.001 0.101
C8 C2 #2 H2 3 20 5 0 107.413 -5.576 0.011 0.007 -0.049
H2 C2 #2 C8 5 20 3 0 107.413 -5.576 0.009 -0.021 0.171
C2 C3 #3 C4 20 20 20 4 84.132 -6.162 0.057 -0.249 0.283
C4 C3 #3 C2 20 20 20 4 84.132 -6.162 0.057 -0.251 0.283
C2 C3 #3 C5 20 20 20 4 86.585 -3.709 0.057 -0.150 0.283
C5 C3 #3 C2 20 20 20 4 86.585 -3.709 0.045 -0.119 0.283
C2 C3 #3 H3 20 20 5 0 127.539 13.599 0.057 0.153 0.079
H3 C3 #3 C2 5 20 20 0 127.539 13.599 -0.014 -0.048 0.101
C4 C3 #3 C5 20 20 20 4 86.566 -3.728 0.057 -0.152 0.283
C5 C3 #3 C4 20 20 20 4 86.566 -3.728 0.045 -0.119 0.283
C4 C3 #3 H3 20 20 5 0 127.635 13.695 0.057 0.156 0.079
H3 C3 #3 C4 5 20 20 0 127.635 13.695 -0.014 -0.048 0.101
C5 C3 #3 H3 20 20 5 0 129.365 15.425 0.045 0.138 0.079
H3 C3 #3 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101
C1 C4 #4 C3 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283
C3 C4 #4 C1 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283
C1 C4 #4 C10 20 20 3 0 120.538 2.265 0.057 0.097 0.300
C10 C4 #4 C1 3 20 20 0 120.538 2.265 0.010 0.018 0.300
C1 C4 #4 H4 20 20 5 0 114.179 0.239 0.057 0.003 0.079
H4 C4 #4 C1 5 20 20 0 114.179 0.239 0.009 0.001 0.101
C3 C4 #4 C10 20 20 3 0 121.800 3.527 0.057 0.152 0.300
C10 C4 #4 C3 3 20 20 0 121.800 3.527 0.010 0.028 0.300
C3 C4 #4 H4 20 20 5 0 114.342 0.402 0.057 0.005 0.079
H4 C4 #4 C3 5 20 20 0 114.342 0.402 0.009 0.001 0.101
C10 C4 #4 H4 3 20 5 0 107.411 -5.578 0.010 0.007 -0.049
H4 C4 #4 C10 5 20 3 0 107.411 -5.578 0.009 -0.021 0.171
C1 C5 #5 C3 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283
C3 C5 #5 C1 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283
C1 C5 #5 O1 20 20 6 0 117.593 1.476 0.045 0.050 0.300
O1 C5 #5 C1 6 20 20 0 117.593 1.476 0.012 0.014 0.300
C1 C5 #5 O2 20 20 6 0 118.024 1.907 0.045 0.065 0.300
O2 C5 #5 C1 6 20 20 0 118.024 1.907 0.012 0.018 0.300
C3 C5 #5 O1 20 20 6 0 118.025 1.908 0.045 0.065 0.300
O1 C5 #5 C3 6 20 20 0 118.025 1.908 0.012 0.018 0.300
C3 C5 #5 O2 20 20 6 0 117.596 1.479 0.045 0.050 0.300
O2 C5 #5 C3 6 20 20 0 117.596 1.479 0.012 0.014 0.300
O1 C5 #5 O2 6 20 6 0 106.898 -7.510 0.012 -0.070 0.300
O2 C5 #5 O1 6 20 6 0 106.898 -7.510 0.012 -0.070 0.300
C5 O1 #6 C6 20 6 1 0 107.432 -5.401 0.012 -0.050 0.300
C6 O1 #6 C5 1 6 20 0 107.432 -5.401 0.014 -0.056 0.300
O1 C6 #7 C7 6 1 1 0 103.182 -4.951 0.014 -0.072 0.417
C7 C6 #7 O1 1 1 6 0 103.182 -4.951 0.008 -0.018 0.173
O1 C6 #7 H5 6 1 5 0 107.950 -0.627 0.014 -0.010 0.436
H5 C6 #7 O1 5 1 6 0 107.950 -0.627 0.002 0.000 0.013
O1 C6 #7 H6 6 1 5 0 110.900 2.323 0.014 0.035 0.436
H6 C6 #7 O1 5 1 6 0 110.900 2.323 -0.001 0.000 0.013
C7 C6 #7 H5 1 1 5 0 111.604 1.055 0.008 0.005 0.227
H5 C6 #7 C7 5 1 1 0 111.604 1.055 0.002 0.000 0.070
C7 C6 #7 H6 1 1 5 0 113.012 2.463 0.008 0.012 0.227
H6 C6 #7 C7 5 1 1 0 113.012 2.463 -0.001 0.000 0.070
H5 C6 #7 H6 5 1 5 0 109.920 1.084 0.002 0.001 0.115
H6 C6 #7 H5 5 1 5 0 109.920 1.084 -0.001 0.000 0.115
C6 C7 #8 O2 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173
O2 C7 #8 C6 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417
C6 C7 #8 H7 1 1 5 0 113.012 2.463 0.008 0.012 0.227
H7 C7 #8 C6 5 1 1 0 113.012 2.463 -0.001 0.000 0.070
C6 C7 #8 H8 1 1 5 0 111.605 1.056 0.008 0.005 0.227
H8 C7 #8 C6 5 1 1 0 111.605 1.056 0.002 0.000 0.070
O2 C7 #8 H7 6 1 5 0 110.897 2.320 0.014 0.035 0.436
H7 C7 #8 O2 5 1 6 0 110.897 2.320 -0.001 0.000 0.013
O2 C7 #8 H8 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436
H8 C7 #8 O2 5 1 6 0 107.953 -0.624 0.002 0.000 0.013
H7 C7 #8 H8 5 1 5 0 109.918 1.082 -0.001 0.000 0.115
H8 C7 #8 H7 5 1 5 0 109.918 1.082 0.002 0.000 0.115
C5 O2 #9 C7 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300
C7 O2 #9 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300
C2 C8 #10 O3 20 3 7 0 124.797 -4.695 0.011 0.022 -0.181
O3 C8 #10 C2 7 3 20 0 124.797 -4.695 0.008 -0.084 0.865
C2 C8 #10 O4 20 3 6 0 111.549 -2.032 0.011 -0.016 0.300
O4 C8 #10 C2 6 3 20 0 111.549 -2.032 0.012 -0.019 0.300
O3 C8 #10 O4 7 3 6 0 123.624 -0.801 0.008 -0.010 0.578
O4 C8 #10 O3 6 3 7 0 123.624 -0.801 0.012 -0.012 0.494
C8 O4 #12 C9 3 6 1 0 114.084 6.029 0.012 0.046 0.252
C9 O4 #12 C8 1 6 3 0 114.084 6.029 0.010 -0.022 -0.153
O4 C9 #13 H9 6 1 5 0 110.593 2.016 0.010 0.021 0.436
H9 C9 #13 O4 5 1 6 0 110.593 2.016 0.002 0.000 0.013
O4 C9 #13 H10 6 1 5 0 108.026 -0.551 0.010 -0.006 0.436
H10 C9 #13 O4 5 1 6 0 108.026 -0.551 0.001 0.000 0.013
O4 C9 #13 H11 6 1 5 0 110.454 1.877 0.010 0.020 0.436
H11 C9 #13 O4 5 1 6 0 110.454 1.877 0.001 0.000 0.013
H9 C9 #13 H10 5 1 5 0 108.388 -0.448 0.002 0.000 0.115
H10 C9 #13 H9 5 1 5 0 108.388 -0.448 0.001 0.000 0.115
H9 C9 #13 H11 5 1 5 0 110.853 2.017 0.002 0.001 0.115
H11 C9 #13 H9 5 1 5 0 110.853 2.017 0.001 0.001 0.115
H10 C9 #13 H11 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H11 C9 #13 H10 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
C4 C10 #14 O5 20 3 7 0 124.799 -4.693 0.010 0.022 -0.181
O5 C10 #14 C4 7 3 20 0 124.799 -4.693 0.008 -0.084 0.865
C4 C10 #14 O6 20 3 6 0 111.554 -2.027 0.010 -0.016 0.300
O6 C10 #14 C4 6 3 20 0 111.554 -2.027 0.012 -0.019 0.300
O5 C10 #14 O6 7 3 6 0 123.618 -0.807 0.008 -0.010 0.578
O6 C10 #14 O5 6 3 7 0 123.618 -0.807 0.012 -0.012 0.494
C10 O6 #16 C11 3 6 1 0 114.087 6.032 0.012 0.047 0.252
C11 O6 #16 C10 1 6 3 0 114.087 6.032 0.010 -0.022 -0.153
O6 C11 #17 H12 6 1 5 0 108.024 -0.553 0.010 -0.006 0.436
H12 C11 #17 O6 5 1 6 0 108.024 -0.553 0.001 0.000 0.013
O6 C11 #17 H13 6 1 5 0 110.460 1.883 0.010 0.020 0.436
H13 C11 #17 O6 5 1 6 0 110.460 1.883 0.001 0.000 0.013
O6 C11 #17 H14 6 1 5 0 110.600 2.023 0.010 0.021 0.436
H14 C11 #17 O6 5 1 6 0 110.600 2.023 0.002 0.000 0.013
H12 C11 #17 H13 5 1 5 0 108.434 -0.402 0.001 0.000 0.115
H13 C11 #17 H12 5 1 5 0 108.434 -0.402 0.001 0.000 0.115
H12 C11 #17 H14 5 1 5 0 108.383 -0.453 0.001 0.000 0.115
H14 C11 #17 H12 5 1 5 0 108.383 -0.453 0.002 0.000 0.115
H13 C11 #17 H14 5 1 5 0 110.845 2.009 0.001 0.001 0.115
H14 C11 #17 H13 5 1 5 0 110.845 2.009 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -4.3261
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C8 O3 O4 #12 20 3 7 6 1.792 0.010 0.141
C2 C8 O4 O3 #11 20 3 6 7 -1.582 0.008 0.141
O3 C8 O4 C2 #2 7 3 6 20 1.767 0.010 0.141
C4 C10 O5 O6 #16 20 3 7 6 1.793 0.010 0.141
C4 C10 O6 O5 #15 20 3 6 7 -1.583 0.008 0.141
O5 C10 O6 C4 #4 7 3 6 20 1.768 0.010 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0546
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 20 20 20 20 4 -44.981 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 C5 20 20 20 20 4 41.913 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 H3 20 20 20 5 0 -179.021 0.000 -0.057 0.000 0.307
C1 C2 #2 C8 #10 O3 20 20 3 7 0 -141.204 0.000 0.000 0.000 0.000
C1 C2 #2 C8 #10 O4 20 20 3 6 0 40.722 -0.070 0.000 0.000 -0.300
C1 C4 #4 C3 #3 C2 20 20 20 20 4 44.999 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 H3 20 20 20 5 0 178.963 0.000 -0.057 0.000 0.307
C1 C4 #4 C10 #14 O5 20 20 3 7 0 -48.955 0.000 0.000 0.000 0.000
C1 C4 #4 C10 #14 O6 20 20 3 6 0 132.973 -0.267 0.000 0.000 -0.300
C1 C5 #5 C3 #3 C2 20 20 20 20 4 -42.165 0.000 0.000 0.000 0.000
C1 C5 #5 C3 #3 C4 20 20 20 20 4 42.152 0.000 0.000 0.000 0.000
C1 C5 #5 C3 #3 H3 20 20 20 5 0 -179.945 0.000 -0.057 0.000 0.307
C1 C5 #5 O1 #6 C6 20 20 6 1 0 -146.890 0.232 0.000 0.000 0.400
C1 C5 #5 O2 #9 C7 20 20 6 1 0 123.821 0.396 0.000 0.000 0.400
C2 C1 #1 C4 #4 C3 20 20 20 20 4 -44.980 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 C10 20 20 20 3 0 -163.982 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 H4 20 20 20 5 0 65.799 -0.033 -0.057 0.000 0.307
C2 C1 #1 C5 #5 C3 20 20 20 20 4 42.149 0.000 0.000 0.000 0.000
C2 C1 #1 C5 #5 O1 20 20 20 6 0 -72.837 0.022 0.000 0.000 0.200
C2 C1 #1 C5 #5 O2 20 20 20 6 0 156.642 0.066 0.000 0.000 0.200
C2 C3 #3 C4 #4 C10 20 20 20 3 0 162.584 0.000 0.000 0.000 0.000
C2 C3 #3 C4 #4 H4 20 20 20 5 0 -65.586 -0.034 -0.057 0.000 0.307
C2 C3 #3 C5 #5 O1 20 20 20 6 0 72.326 0.020 0.000 0.000 0.200
C2 C3 #3 C5 #5 O2 20 20 20 6 0 -157.150 0.063 0.000 0.000 0.200
C2 C8 #10 O4 #12 C9 20 3 6 1 0 -178.421 0.004 0.000 5.500 0.000
C3 C2 #2 C1 #1 C4 20 20 20 20 4 44.998 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 C5 20 20 20 20 4 -41.912 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 H1 20 20 20 5 0 178.966 0.000 -0.057 0.000 0.307
C3 C2 #2 C8 #10 O3 20 20 3 7 0 -48.961 0.000 0.000 0.000 0.000
C3 C2 #2 C8 #10 O4 20 20 3 6 0 132.965 -0.267 0.000 0.000 -0.300
C3 C4 #4 C1 #1 C5 20 20 20 20 4 41.913 0.000 0.000 0.000 0.000
C3 C4 #4 C1 #1 H1 20 20 20 5 0 -179.024 0.000 -0.057 0.000 0.307
C3 C4 #4 C10 #14 O5 20 20 3 7 0 -141.202 0.000 0.000 0.000 0.000
C3 C4 #4 C10 #14 O6 20 20 3 6 0 40.726 -0.070 0.000 0.000 -0.300
C3 C5 #5 C1 #1 C4 20 20 20 20 4 -42.166 0.000 0.000 0.000 0.000
C3 C5 #5 C1 #1 H1 20 20 20 5 0 -179.945 0.000 -0.057 0.000 0.307
C3 C5 #5 O1 #6 C6 20 20 6 1 0 123.824 0.396 0.000 0.000 0.400
C3 C5 #5 O2 #9 C7 20 20 6 1 0 -146.892 0.232 0.000 0.000 0.400
C4 C1 #1 C2 #2 C8 20 20 20 3 0 162.580 0.000 0.000 0.000 0.000
C4 C1 #1 C2 #2 H2 20 20 20 5 0 -65.593 -0.034 -0.057 0.000 0.307
C4 C1 #1 C5 #5 O1 20 20 20 6 0 -157.152 0.063 0.000 0.000 0.200
C4 C1 #1 C5 #5 O2 20 20 20 6 0 72.327 0.020 0.000 0.000 0.200
C4 C3 #3 C2 #2 C8 20 20 20 3 0 -163.979 0.000 0.000 0.000 0.000
C4 C3 #3 C2 #2 H2 20 20 20 5 0 65.796 -0.033 -0.057 0.000 0.307
C4 C3 #3 C5 #5 O1 20 20 20 6 0 156.643 0.066 0.000 0.000 0.200
C4 C3 #3 C5 #5 O2 20 20 20 6 0 -72.833 0.022 0.000 0.000 0.200
C4 C10 #14 O6 #16 C11 20 3 6 1 0 -178.419 0.004 0.000 5.500 0.000
C5 C1 #1 C2 #2 C8 20 20 20 3 0 75.670 0.000 0.000 0.000 0.000
C5 C1 #1 C2 #2 H2 20 20 20 5 0 -152.503 0.130 -0.057 0.000 0.307
C5 C1 #1 C4 #4 C10 20 20 20 3 0 -77.089 0.000 0.000 0.000 0.000
C5 C1 #1 C4 #4 H4 20 20 20 5 0 152.692 0.129 -0.057 0.000 0.307
C5 C3 #3 C2 #2 C8 20 20 20 3 0 -77.085 0.000 0.000 0.000 0.000
C5 C3 #3 C2 #2 H2 20 20 20 5 0 152.690 0.129 -0.057 0.000 0.307
C5 C3 #3 C4 #4 C10 20 20 20 3 0 75.669 0.000 0.000 0.000 0.000
C5 C3 #3 C4 #4 H4 20 20 20 5 0 -152.501 0.130 -0.057 0.000 0.307
C5 O1 #6 C6 #7 C7 20 6 1 1 5 28.189 0.174 0.000 -0.200 0.400
C5 O1 #6 C6 #7 H5 20 6 1 5 0 -90.064 0.100 0.000 0.000 0.200
C5 O1 #6 C6 #7 H6 20 6 1 5 0 149.468 0.103 0.000 0.000 0.200
C5 O2 #9 C7 #8 C6 20 6 1 1 5 28.188 0.174 0.000 -0.200 0.400
C5 O2 #9 C7 #8 H7 20 6 1 5 0 149.466 0.103 0.000 0.000 0.200
C5 O2 #9 C7 #8 H8 20 6 1 5 0 -90.068 0.100 0.000 0.000 0.200
O1 C5 #5 C1 #1 H1 6 20 20 5 0 65.070 -0.001 0.000 0.000 -0.080
O1 C5 #5 C3 #3 H3 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080
O1 C5 #5 O2 #9 C7 6 20 6 1 5 -11.421 0.198 0.000 0.000 0.217
O1 C6 #7 C7 #8 O2 6 1 1 6 5 -34.577 0.574 0.313 -1.035 1.631
O1 C6 #7 C7 #8 H7 6 1 1 5 0 -154.410 0.275 -0.654 1.072 0.279
O1 C6 #7 C7 #8 H8 6 1 1 5 0 81.098 0.746 -0.654 1.072 0.279
C6 O1 #6 C5 #5 O2 1 6 20 6 5 -11.423 0.198 0.000 0.000 0.217
O2 C5 #5 C1 #1 H1 6 20 20 5 0 -65.451 -0.002 0.000 0.000 -0.080
O2 C5 #5 C3 #3 H3 6 20 20 5 0 65.071 -0.001 0.000 0.000 -0.080
O2 C7 #8 C6 #7 H5 6 1 1 5 0 81.093 0.745 -0.654 1.072 0.279
O2 C7 #8 C6 #7 H6 6 1 1 5 0 -154.414 0.275 -0.654 1.072 0.279
C8 C2 #2 C1 #1 H1 3 20 20 5 0 -63.452 0.001 0.000 0.000 0.083
C8 C2 #2 C3 #3 H3 3 20 20 5 0 61.981 0.000 0.000 0.000 0.083
C8 O4 #12 C9 #13 H9 3 6 1 5 0 59.547 0.431 0.572 0.000 -0.304
C8 O4 #12 C9 #13 H10 3 6 1 5 0 178.014 -0.001 0.572 0.000 -0.304
C8 O4 #12 C9 #13 H11 3 6 1 5 0 -63.545 0.411 0.572 0.000 -0.304
O3 C8 #10 C2 #2 H2 7 3 20 5 0 84.156 -0.046 0.000 0.000 -0.131
O3 C8 #10 O4 #12 C9 7 3 6 1 0 3.478 -0.219 0.682 7.184 -0.935
O4 C8 #10 C2 #2 H2 6 3 20 5 0 -93.917 -0.181 0.000 0.000 -0.300
C10 C4 #4 C1 #1 H1 3 20 20 5 0 61.973 0.000 0.000 0.000 0.083
C10 C4 #4 C3 #3 H3 3 20 20 5 0 -63.452 0.001 0.000 0.000 0.083
C10 O6 #16 C11 #17 H12 3 6 1 5 0 178.008 -0.001 0.572 0.000 -0.304
C10 O6 #16 C11 #17 H13 3 6 1 5 0 -63.547 0.411 0.572 0.000 -0.304
C10 O6 #16 C11 #17 H14 3 6 1 5 0 59.544 0.431 0.572 0.000 -0.304
O5 C10 #14 C4 #4 H4 7 3 20 5 0 84.155 -0.046 0.000 0.000 -0.131
O5 C10 #14 O6 #16 C11 7 3 6 1 0 3.482 -0.219 0.682 7.184 -0.935
O6 C10 #14 C4 #4 H4 6 3 20 5 0 -93.918 -0.181 0.000 0.000 -0.300
H1 C1 #1 C2 #2 H2 5 20 20 5 0 68.375 0.020 0.000 0.000 0.424
H1 C1 #1 C4 #4 H4 5 20 20 5 0 -68.245 0.019 0.000 0.000 0.424
H2 C2 #2 C3 #3 H3 5 20 20 5 0 -68.244 0.019 0.000 0.000 0.424
H3 C3 #3 C4 #4 H4 5 20 20 5 0 68.378 0.020 0.000 0.000 0.424
H5 C6 #7 C7 #8 H7 5 1 1 5 0 -38.741 -0.202 0.284 -1.386 0.314
H5 C6 #7 C7 #8 H8 5 1 1 5 0 -163.233 -0.053 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 1 1 5 0 85.753 -1.104 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H8 5 1 1 5 0 -38.739 -0.202 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.3906
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-31.461 20.011 49.185 -29.174 -51.597 0.125
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #6 C2 #2 2.747 1.522 2.576 -1.053 -2.538 3.771 0.068
O1 #6 C4 #4 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068
C6 #7 C1 #1 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068
C6 #7 C2 #2 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068
C6 #7 C3 #3 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068
C6 #7 C4 #4 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068
C7 #8 C1 #1 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068
C7 #8 C2 #2 4.452 -0.047 0.014 -0.061 1.094 3.938 0.068
C7 #8 C3 #3 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068
C7 #8 C4 #4 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068
O2 #9 C2 #2 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068
O2 #9 C4 #4 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068
C8 #10 C4 #4 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068
C8 #10 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068
C8 #10 O1 #6 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067
C8 #10 C6 #7 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068
C8 #10 O2 #9 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067
O3 #11 C1 #1 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067
O3 #11 C3 #3 3.218 0.074 0.432 -0.358 0.000 3.747 0.067
O3 #11 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067
O3 #11 O1 #6 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076
O4 #12 C1 #1 3.018 0.400 0.976 -0.576 0.000 3.771 0.068
O4 #12 C3 #3 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068
O4 #12 C4 #4 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068
O4 #12 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068
O4 #12 O1 #6 3.027 0.116 0.552 -0.436 24.960 3.558 0.076
O4 #12 C6 #7 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068
C9 #13 C1 #1 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068
C9 #13 C2 #2 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068
C9 #13 O1 #6 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068
C9 #13 O3 #11 2.647 2.131 3.388 -1.257 -14.740 3.747 0.067
C10 #14 C2 #2 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068
C10 #14 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068
C10 #14 O1 #6 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067
C10 #14 C7 #8 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068
C10 #14 O2 #9 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067
O5 #15 C1 #1 3.218 0.074 0.432 -0.358 0.000 3.747 0.067
O5 #15 C3 #3 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067
O5 #15 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067
O5 #15 O2 #9 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076
O6 #16 C1 #1 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068
O6 #16 C2 #2 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068
O6 #16 C3 #3 3.019 0.399 0.975 -0.576 0.000 3.771 0.068
O6 #16 C5 #5 3.466 -0.040 0.196 -0.235 -20.948 3.771 0.068
O6 #16 C7 #8 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068
O6 #16 O2 #9 3.027 0.116 0.552 -0.436 24.960 3.558 0.076
C11 #17 C3 #3 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068
C11 #17 C4 #4 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068
C11 #17 O2 #9 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068
C11 #17 O5 #15 2.647 2.131 3.389 -1.257 -14.740 3.747 0.067
H1 #18 C3 #3 3.032 0.056 0.228 -0.171 0.000 3.599 0.028
H1 #18 O1 #6 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035
H1 #18 O2 #9 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035
H1 #18 C8 #10 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027
H1 #18 O4 #12 3.117 -0.028 0.079 -0.107 0.000 3.325 0.035
H1 #18 C10 #14 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027
H1 #18 O5 #15 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036
H2 #19 C4 #4 2.387 1.719 2.510 -0.791 0.000 3.599 0.028
H2 #19 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028
H2 #19 O3 #11 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036
H2 #19 O4 #12 2.921 0.011 0.175 -0.164 0.000 3.325 0.035
H2 #19 C10 #14 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027
H2 #19 H1 #18 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H3 #20 C1 #1 3.032 0.056 0.228 -0.171 0.000 3.599 0.028
H3 #20 O1 #6 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035
H3 #20 O2 #9 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035
H3 #20 C8 #10 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027
H3 #20 O3 #11 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036
H3 #20 C10 #14 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027
H3 #20 O6 #16 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035
H3 #20 H2 #19 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022
H4 #21 C2 #2 2.387 1.719 2.510 -0.791 0.000 3.599 0.028
H4 #21 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028
H4 #21 C8 #10 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027
H4 #21 O5 #15 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036
H4 #21 O6 #16 2.921 0.011 0.175 -0.164 0.000 3.325 0.035
H4 #21 H1 #18 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022
H4 #21 H2 #19 2.114 0.634 1.023 -0.388 0.000 2.970 0.022
H4 #21 H3 #20 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H5 #22 C3 #3 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028
H5 #22 C5 #5 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H5 #22 O2 #9 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H6 #23 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028
H6 #23 O2 #9 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035
H7 #24 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028
H7 #24 O1 #6 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035
H7 #24 H5 #22 2.441 0.077 0.232 -0.154 0.000 2.970 0.022
H7 #24 H6 #23 2.737 -0.013 0.060 -0.073 0.000 2.970 0.022
H8 #25 C1 #1 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028
H8 #25 C5 #5 2.800 0.261 0.547 -0.286 0.000 3.599 0.028
H8 #25 O1 #6 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H8 #25 H5 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H8 #25 H6 #23 2.441 0.077 0.232 -0.154 0.000 2.970 0.022
H9 #26 O1 #6 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035
H9 #26 C8 #10 2.633 0.657 1.097 -0.440 0.000 3.633 0.027
H9 #26 O3 #11 2.638 0.195 0.493 -0.297 0.000 3.280 0.036
H10 #27 C8 #10 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027
H11 #28 C8 #10 2.660 0.580 0.992 -0.412 0.000 3.633 0.027
H11 #28 O3 #11 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H12 #29 C10 #14 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027
H13 #30 C10 #14 2.660 0.579 0.992 -0.412 0.000 3.633 0.027
H13 #30 O5 #15 2.649 0.182 0.472 -0.290 0.000 3.280 0.036
H14 #31 O2 #9 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035
H14 #31 C10 #14 2.633 0.656 1.097 -0.440 0.000 3.633 0.027
H14 #31 O5 #15 2.638 0.195 0.493 -0.297 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE 981051407
New Structure Name/Conformational Index: CIXWAH
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 4
SUBRING 1 has 4 PI electrons
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OC=O O3 #3 O=CO O4 #4 OC=O
C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 COOO H1 #12 HOR
H11 #13 HC H12 #14 HC H2 #15 HC H31 #16 HC
H32 #17 HC H4 #18 HC H51 #19 HC H52 #20 HC
H6 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 7 O4 #4 6
C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 3 H1 #12 21
H11 #13 5 H12 #14 5 H2 #15 5 H31 #16 5
H32 #17 5 H4 #18 5 H51 #19 5 H52 #20 5
H6 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000
H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.430 O3 #3 -0.570 O4 #4 -0.430
C1 #5 0.000 C2 #6 0.280 C3 #7 0.000 C4 #8 0.280
C5 #9 0.000 C6 #10 0.280 C7 #11 0.870 H1 #12 0.400
H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000
H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -15.95416
Bond Stretching 1.05340
Angle Bending 13.26721
Out-of-Plane Bending 0.04478
Stretch-Bend 0.19774
Bond Torsion
Rotatable Bonds 0.42608
Ring Bonds 0.32594
Total Torsion 0.75202
Nonbonded
vdW Repulsion 35.42790
vdW Attraction -21.65683
Net vdW 13.77108
Electrostatic -45.04039
RMS gradient = 2.56E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C4 #8 6 1 0 1.423 1.418 0.005 0.009 5.047
O1 #1 H1 #12 6 21 0 0.973 0.972 0.001 0.001 7.794
O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.110 5.047
O2 #2 C7 #11 6 3 0 1.366 1.355 0.011 0.046 5.801
O3 #3 C7 #11 7 3 0 1.224 1.222 0.002 0.004 12.950
O4 #4 C2 #6 6 1 0 1.436 1.418 0.018 0.110 5.047
O4 #4 C7 #11 6 3 0 1.364 1.355 0.009 0.030 5.801
C1 #5 C2 #6 1 1 0 1.508 1.508 0.000 0.000 4.258
C1 #5 C6 #10 1 1 0 1.508 1.508 0.000 0.000 4.258
C1 #5 H11 #13 1 5 0 1.097 1.093 0.004 0.005 4.766
C1 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #6 C3 #7 1 1 0 1.535 1.508 0.027 0.209 4.258
C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #7 C4 #8 1 1 0 1.531 1.508 0.023 0.157 4.258
C3 #7 H31 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #7 H32 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #8 C5 #9 1 1 0 1.531 1.508 0.023 0.152 4.258
C4 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #9 C6 #10 1 1 0 1.534 1.508 0.026 0.192 4.258
C5 #9 H51 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #9 H52 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #10 H6 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.0534
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 O1 #1 H1 1 6 21 0 108.697 106.503 2.194 0.082 0.793
C6 O2 #2 C7 1 6 3 0 123.014 108.055 14.959 4.055 0.923
C2 O4 #4 C7 1 6 3 0 122.935 108.055 14.880 4.015 0.923
C2 C1 #5 C6 1 1 1 0 105.072 109.608 -4.536 0.396 0.851
C2 C1 #5 H11 1 1 5 0 109.714 110.549 -0.835 0.010 0.636
C2 C1 #5 H12 1 1 5 0 111.913 110.549 1.364 0.026 0.636
C6 C1 #5 H11 1 1 5 0 109.690 110.549 -0.859 0.010 0.636
C6 C1 #5 H12 1 1 5 0 111.886 110.549 1.337 0.025 0.636
H11 C1 #5 H12 5 1 5 0 108.521 108.836 -0.315 0.001 0.516
O4 C2 #6 C1 6 1 1 0 109.432 108.133 1.299 0.036 0.992
O4 C2 #6 C3 6 1 1 0 111.057 108.133 2.924 0.182 0.992
O4 C2 #6 H2 6 1 5 0 106.420 108.577 -2.157 0.081 0.781
C1 C2 #6 C3 1 1 1 0 112.006 109.608 2.398 0.105 0.851
C1 C2 #6 H2 1 1 5 0 109.136 110.549 -1.413 0.028 0.636
C3 C2 #6 H2 1 1 5 0 108.613 110.549 -1.936 0.053 0.636
C2 C3 #7 C4 1 1 1 0 113.453 109.608 3.845 0.268 0.851
C2 C3 #7 H31 1 1 5 0 109.038 110.549 -1.511 0.032 0.636
C2 C3 #7 H32 1 1 5 0 108.303 110.549 -2.246 0.071 0.636
C4 C3 #7 H31 1 1 5 0 109.308 110.549 -1.241 0.022 0.636
C4 C3 #7 H32 1 1 5 0 108.632 110.549 -1.917 0.052 0.636
H31 C3 #7 H32 5 1 5 0 107.963 108.836 -0.873 0.009 0.516
O1 C4 #8 C3 6 1 1 0 108.661 108.133 0.528 0.006 0.992
O1 C4 #8 C5 6 1 1 0 110.283 108.133 2.150 0.099 0.992
O1 C4 #8 H4 6 1 5 0 106.305 108.577 -2.272 0.090 0.781
C3 C4 #8 C5 1 1 1 0 112.576 109.608 2.968 0.161 0.851
C3 C4 #8 H4 1 1 5 0 109.185 110.549 -1.364 0.026 0.636
C5 C4 #8 H4 1 1 5 0 109.629 110.549 -0.920 0.012 0.636
C4 C5 #9 C6 1 1 1 0 113.168 109.608 3.560 0.231 0.851
C4 C5 #9 H51 1 1 5 0 109.465 110.549 -1.084 0.017 0.636
C4 C5 #9 H52 1 1 5 0 108.703 110.549 -1.846 0.048 0.636
C6 C5 #9 H51 1 1 5 0 109.058 110.549 -1.491 0.031 0.636
C6 C5 #9 H52 1 1 5 0 108.402 110.549 -2.147 0.065 0.636
H51 C5 #9 H52 5 1 5 0 107.908 108.836 -0.928 0.010 0.516
O2 C6 #10 C1 6 1 1 0 109.898 108.133 1.765 0.067 0.992
O2 C6 #10 C5 6 1 1 0 110.380 108.133 2.247 0.108 0.992
O2 C6 #10 H6 6 1 5 0 106.532 108.577 -2.045 0.073 0.781
C1 C6 #10 C5 1 1 1 0 112.004 109.608 2.396 0.105 0.851
C1 C6 #10 H6 1 1 5 0 109.168 110.549 -1.381 0.027 0.636
C5 C6 #10 H6 1 1 5 0 108.693 110.549 -1.856 0.049 0.636
O2 C7 #11 O3 6 3 7 0 121.367 124.425 -3.058 0.242 1.155
O2 C7 #11 O4 6 3 6 0 116.791 109.094 7.697 2.062 1.678
O3 C7 #11 O4 7 3 6 0 121.789 124.425 -2.636 0.179 1.155
TOTAL ANGLE STRAIN ENERGY = 13.2672
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 O1 #1 H1 1 6 21 0 108.697 2.194 0.005 0.007 0.256
H1 O1 #1 C4 21 6 1 0 108.697 2.194 0.001 0.001 0.143
C6 O2 #2 C7 1 6 3 0 123.014 14.959 0.018 -0.102 -0.153
C7 O2 #2 C6 3 6 1 0 123.014 14.959 0.011 0.100 0.252
C2 O4 #4 C7 1 6 3 0 122.935 14.880 0.018 -0.101 -0.153
C7 O4 #4 C2 3 6 1 0 122.935 14.880 0.009 0.081 0.252
C2 C1 #5 C6 1 1 1 0 105.072 -4.536 0.000 -0.001 0.206
C6 C1 #5 C2 1 1 1 0 105.072 -4.536 0.000 -0.001 0.206
C2 C1 #5 H11 1 1 5 0 109.714 -0.835 0.000 0.000 0.227
H11 C1 #5 C2 5 1 1 0 109.714 -0.835 0.004 -0.001 0.070
C2 C1 #5 H12 1 1 5 0 111.913 1.364 0.000 0.000 0.227
H12 C1 #5 C2 5 1 1 0 111.913 1.364 0.002 0.000 0.070
C6 C1 #5 H11 1 1 5 0 109.690 -0.859 0.000 0.000 0.227
H11 C1 #5 C6 5 1 1 0 109.690 -0.859 0.004 -0.001 0.070
C6 C1 #5 H12 1 1 5 0 111.886 1.337 0.000 0.000 0.227
H12 C1 #5 C6 5 1 1 0 111.886 1.337 0.002 0.000 0.070
H11 C1 #5 H12 5 1 5 0 108.521 -0.315 0.004 0.000 0.115
H12 C1 #5 H11 5 1 5 0 108.521 -0.315 0.002 0.000 0.115
O4 C2 #6 C1 6 1 1 0 109.432 1.299 0.018 0.024 0.417
C1 C2 #6 O4 1 1 6 0 109.432 1.299 0.000 0.000 0.173
O4 C2 #6 C3 6 1 1 0 111.057 2.924 0.018 0.054 0.417
C3 C2 #6 O4 1 1 6 0 111.057 2.924 0.027 0.034 0.173
O4 C2 #6 H2 6 1 5 0 106.420 -2.157 0.018 -0.042 0.436
H2 C2 #6 O4 5 1 6 0 106.420 -2.157 0.003 0.000 0.013
C1 C2 #6 C3 1 1 1 0 112.006 2.398 0.000 0.000 0.206
C3 C2 #6 C1 1 1 1 0 112.006 2.398 0.027 0.033 0.206
C1 C2 #6 H2 1 1 5 0 109.136 -1.413 0.000 0.000 0.227
H2 C2 #6 C1 5 1 1 0 109.136 -1.413 0.003 -0.001 0.070
C3 C2 #6 H2 1 1 5 0 108.613 -1.936 0.027 -0.030 0.227
H2 C2 #6 C3 5 1 1 0 108.613 -1.936 0.003 -0.001 0.070
C2 C3 #7 C4 1 1 1 0 113.453 3.845 0.027 0.053 0.206
C4 C3 #7 C2 1 1 1 0 113.453 3.845 0.023 0.046 0.206
C2 C3 #7 H31 1 1 5 0 109.038 -1.511 0.027 -0.023 0.227
H31 C3 #7 C2 5 1 1 0 109.038 -1.511 0.004 -0.001 0.070
C2 C3 #7 H32 1 1 5 0 108.303 -2.246 0.027 -0.034 0.227
H32 C3 #7 C2 5 1 1 0 108.303 -2.246 0.004 -0.002 0.070
C4 C3 #7 H31 1 1 5 0 109.308 -1.241 0.023 -0.016 0.227
H31 C3 #7 C4 5 1 1 0 109.308 -1.241 0.004 -0.001 0.070
C4 C3 #7 H32 1 1 5 0 108.632 -1.917 0.023 -0.025 0.227
H32 C3 #7 C4 5 1 1 0 108.632 -1.917 0.004 -0.001 0.070
H31 C3 #7 H32 5 1 5 0 107.963 -0.873 0.004 -0.001 0.115
H32 C3 #7 H31 5 1 5 0 107.963 -0.873 0.004 -0.001 0.115
O1 C4 #8 C3 6 1 1 0 108.661 0.528 0.005 0.003 0.417
C3 C4 #8 O1 1 1 6 0 108.661 0.528 0.023 0.005 0.173
O1 C4 #8 C5 6 1 1 0 110.283 2.150 0.005 0.011 0.417
C5 C4 #8 O1 1 1 6 0 110.283 2.150 0.023 0.021 0.173
O1 C4 #8 H4 6 1 5 0 106.305 -2.272 0.005 -0.012 0.436
H4 C4 #8 O1 5 1 6 0 106.305 -2.272 0.003 0.000 0.013
C3 C4 #8 C5 1 1 1 0 112.576 2.968 0.023 0.036 0.206
C5 C4 #8 C3 1 1 1 0 112.576 2.968 0.023 0.035 0.206
C3 C4 #8 H4 1 1 5 0 109.185 -1.364 0.023 -0.018 0.227
H4 C4 #8 C3 5 1 1 0 109.185 -1.364 0.003 -0.001 0.070
C5 C4 #8 H4 1 1 5 0 109.629 -0.920 0.023 -0.012 0.227
H4 C4 #8 C5 5 1 1 0 109.629 -0.920 0.003 0.000 0.070
C4 C5 #9 C6 1 1 1 0 113.168 3.560 0.023 0.042 0.206
C6 C5 #9 C4 1 1 1 0 113.168 3.560 0.026 0.047 0.206
C4 C5 #9 H51 1 1 5 0 109.465 -1.084 0.023 -0.014 0.227
H51 C5 #9 C4 5 1 1 0 109.465 -1.084 0.003 -0.001 0.070
C4 C5 #9 H52 1 1 5 0 108.703 -1.846 0.023 -0.024 0.227
H52 C5 #9 C4 5 1 1 0 108.703 -1.846 0.004 -0.001 0.070
C6 C5 #9 H51 1 1 5 0 109.058 -1.491 0.026 -0.022 0.227
H51 C5 #9 C6 5 1 1 0 109.058 -1.491 0.003 -0.001 0.070
C6 C5 #9 H52 1 1 5 0 108.402 -2.147 0.026 -0.031 0.227
H52 C5 #9 C6 5 1 1 0 108.402 -2.147 0.004 -0.002 0.070
H51 C5 #9 H52 5 1 5 0 107.908 -0.928 0.003 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.908 -0.928 0.004 -0.001 0.115
O2 C6 #10 C1 6 1 1 0 109.898 1.765 0.018 0.033 0.417
C1 C6 #10 O2 1 1 6 0 109.898 1.765 0.000 0.000 0.173
O2 C6 #10 C5 6 1 1 0 110.380 2.247 0.018 0.042 0.417
C5 C6 #10 O2 1 1 6 0 110.380 2.247 0.026 0.025 0.173
O2 C6 #10 H6 6 1 5 0 106.532 -2.045 0.018 -0.040 0.436
H6 C6 #10 O2 5 1 6 0 106.532 -2.045 0.003 0.000 0.013
C1 C6 #10 C5 1 1 1 0 112.004 2.396 0.000 0.001 0.206
C5 C6 #10 C1 1 1 1 0 112.004 2.396 0.026 0.032 0.206
C1 C6 #10 H6 1 1 5 0 109.168 -1.381 0.000 0.000 0.227
H6 C6 #10 C1 5 1 1 0 109.168 -1.381 0.003 -0.001 0.070
C5 C6 #10 H6 1 1 5 0 108.693 -1.856 0.026 -0.027 0.227
H6 C6 #10 C5 5 1 1 0 108.693 -1.856 0.003 -0.001 0.070
O2 C7 #11 O3 6 3 7 0 121.367 -3.058 0.011 -0.040 0.494
O3 C7 #11 O2 7 3 6 0 121.367 -3.058 0.002 -0.010 0.578
O2 C7 #11 O4 6 3 6 0 116.791 7.697 0.011 0.061 0.300
O4 C7 #11 O2 6 3 6 0 116.791 7.697 0.009 0.050 0.300
O3 C7 #11 O4 7 3 6 0 121.789 -2.636 0.002 -0.008 0.578
O4 C7 #11 O3 6 3 7 0 121.789 -2.636 0.009 -0.028 0.494
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1977
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C7 O3 O4 #4 6 3 7 6 2.318 0.015 0.130
O2 C7 O4 O3 #3 6 3 6 7 -2.217 0.014 0.130
O3 C7 O4 O2 #2 7 3 6 6 2.329 0.015 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C4 #8 C3 #7 C2 6 1 1 1 0 -80.612 1.436 -0.688 1.757 0.477
O1 C4 #8 C3 #7 H31 6 1 1 5 0 41.310 -0.044 -0.654 1.072 0.279
O1 C4 #8 C3 #7 H32 6 1 1 5 0 158.888 0.194 -0.654 1.072 0.279
O1 C4 #8 C5 #9 C6 6 1 1 1 0 79.411 1.403 -0.688 1.757 0.477
O1 C4 #8 C5 #9 H51 6 1 1 5 0 -42.455 -0.025 -0.654 1.072 0.279
O1 C4 #8 C5 #9 H52 6 1 1 5 0 -160.099 0.174 -0.654 1.072 0.279
O2 C6 #10 C1 #5 C2 6 1 1 1 0 58.892 0.767 -0.688 1.757 0.477
O2 C6 #10 C1 #5 H11 6 1 1 5 0 -58.974 0.292 -0.654 1.072 0.279
O2 C6 #10 C1 #5 H12 6 1 1 5 0 -179.461 0.000 -0.654 1.072 0.279
O2 C6 #10 C5 #9 C4 6 1 1 1 0 -67.439 1.040 -0.688 1.757 0.477
O2 C6 #10 C5 #9 H51 6 1 1 5 0 54.655 0.203 -0.654 1.072 0.279
O2 C6 #10 C5 #9 H52 6 1 1 5 0 171.900 0.030 -0.654 1.072 0.279
O2 C7 #11 O4 #4 C2 6 3 6 1 0 -3.171 0.017 0.000 5.500 0.000
O3 C7 #11 O2 #2 C6 7 3 6 1 0 179.281 0.001 0.682 7.184 -0.935
O3 C7 #11 O4 #4 C2 7 3 6 1 0 179.438 0.001 0.682 7.184 -0.935
O4 C2 #6 C1 #5 C6 6 1 1 1 0 -59.902 0.799 -0.688 1.757 0.477
O4 C2 #6 C1 #5 H11 6 1 1 5 0 57.948 0.270 -0.654 1.072 0.279
O4 C2 #6 C1 #5 H12 6 1 1 5 0 178.468 0.001 -0.654 1.072 0.279
O4 C2 #6 C3 #7 C4 6 1 1 1 0 68.067 1.060 -0.688 1.757 0.477
O4 C2 #6 C3 #7 H31 6 1 1 5 0 -54.004 0.189 -0.654 1.072 0.279
O4 C2 #6 C3 #7 H32 6 1 1 5 0 -171.248 0.035 -0.654 1.072 0.279
O4 C7 #11 O2 #2 C6 6 3 6 1 0 1.879 0.006 0.000 5.500 0.000
C1 C2 #6 O4 #4 C7 1 1 6 3 0 34.078 -0.374 -0.547 0.000 0.320
C1 C2 #6 C3 #7 C4 1 1 1 1 0 -54.624 0.541 0.103 0.681 0.332
C1 C2 #6 C3 #7 H31 1 1 1 5 0 -176.696 0.000 0.639 -0.630 0.264
C1 C2 #6 C3 #7 H32 1 1 1 5 0 66.061 -0.071 0.639 -0.630 0.264
C1 C6 #10 O2 #2 C7 1 1 6 3 0 -31.728 -0.361 -0.547 0.000 0.320
C1 C6 #10 C5 #9 C4 1 1 1 1 0 55.362 0.547 0.103 0.681 0.332
C1 C6 #10 C5 #9 H51 1 1 1 5 0 177.456 0.000 0.639 -0.630 0.264
C1 C6 #10 C5 #9 H52 1 1 1 5 0 -65.299 -0.062 0.639 -0.630 0.264
C2 C1 #5 C6 #10 C5 1 1 1 1 0 -64.182 0.630 0.103 0.681 0.332
C2 C1 #5 C6 #10 H6 1 1 1 5 0 175.392 0.001 0.639 -0.630 0.264
C2 C3 #7 C4 #8 C5 1 1 1 1 0 41.845 0.462 0.103 0.681 0.332
C2 C3 #7 C4 #8 H4 1 1 1 5 0 163.841 0.008 0.639 -0.630 0.264
C3 C2 #6 O4 #4 C7 1 1 6 3 0 -90.088 -0.112 -0.547 0.000 0.320
C3 C2 #6 C1 #5 C6 1 1 1 1 0 63.707 0.625 0.103 0.681 0.332
C3 C2 #6 C1 #5 H11 1 1 1 5 0 -178.443 0.000 0.639 -0.630 0.264
C3 C2 #6 C1 #5 H12 1 1 1 5 0 -57.923 0.038 0.639 -0.630 0.264
C3 C4 #8 O1 #1 H1 1 1 6 21 0 -178.409 0.001 0.000 0.270 0.237
C3 C4 #8 C5 #9 C6 1 1 1 1 0 -42.128 0.464 0.103 0.681 0.332
C3 C4 #8 C5 #9 H51 1 1 1 5 0 -163.995 0.008 0.639 -0.630 0.264
C3 C4 #8 C5 #9 H52 1 1 1 5 0 78.362 -0.164 0.639 -0.630 0.264
C4 C3 #7 C2 #6 H2 1 1 1 5 0 -175.234 0.001 0.639 -0.630 0.264
C4 C5 #9 C6 #10 H6 1 1 1 5 0 176.065 0.001 0.639 -0.630 0.264
C5 C4 #8 O1 #1 H1 1 1 6 21 0 57.756 0.194 0.000 0.270 0.237
C5 C4 #8 C3 #7 H31 1 1 1 5 0 163.767 0.008 0.639 -0.630 0.264
C5 C4 #8 C3 #7 H32 1 1 1 5 0 -78.654 -0.165 0.639 -0.630 0.264
C5 C6 #10 O2 #2 C7 1 1 6 3 0 92.295 -0.083 -0.547 0.000 0.320
C5 C6 #10 C1 #5 H11 1 1 1 5 0 177.953 0.000 0.639 -0.630 0.264
C5 C6 #10 C1 #5 H12 1 1 1 5 0 57.466 0.045 0.639 -0.630 0.264
C6 C1 #5 C2 #6 H2 1 1 1 5 0 -175.987 0.001 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H4 1 1 1 5 0 -163.872 0.008 0.639 -0.630 0.264
C7 O2 #2 C6 #10 H6 3 6 1 5 0 -149.871 -0.114 0.572 0.000 -0.304
C7 O4 #4 C2 #6 H2 3 6 1 5 0 151.876 -0.103 0.572 0.000 -0.304
H1 O1 #1 C4 #8 H4 21 6 1 5 0 -61.011 0.231 0.596 -0.276 0.346
H11 C1 #5 C2 #6 H2 5 1 1 5 0 -58.137 -0.782 0.284 -1.386 0.314
H11 C1 #5 C6 #10 H6 5 1 1 5 0 57.526 -0.767 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H2 5 1 1 5 0 62.384 -0.879 0.284 -1.386 0.314
H12 C1 #5 C6 #10 H6 5 1 1 5 0 -62.961 -0.891 0.284 -1.386 0.314
H2 C2 #6 C3 #7 H31 5 1 1 5 0 62.694 -0.886 0.284 -1.386 0.314
H2 C2 #6 C3 #7 H32 5 1 1 5 0 -54.550 -0.689 0.284 -1.386 0.314
H31 C3 #7 C4 #8 H4 5 1 1 5 0 -74.238 -1.062 0.284 -1.386 0.314
H32 C3 #7 C4 #8 H4 5 1 1 5 0 43.341 -0.352 0.284 -1.386 0.314
H4 C4 #8 C5 #9 H51 5 1 1 5 0 74.261 -1.062 0.284 -1.386 0.314
H4 C4 #8 C5 #9 H52 5 1 1 5 0 -43.382 -0.353 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H6 5 1 1 5 0 -61.841 -0.868 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H6 5 1 1 5 0 55.403 -0.712 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.7520
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.843 13.771 35.428 -21.657 -45.040 0.426
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.977 0.182 0.668 -0.486 32.074 3.558 0.076
O3 #3 O1 #1 3.560 -0.076 0.067 -0.143 35.650 3.526 0.076
O4 #4 O1 #1 2.994 0.159 0.628 -0.469 31.903 3.558 0.076
C1 #5 O1 #1 3.814 -0.067 0.059 -0.126 0.000 3.771 0.068
C1 #5 O3 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067
C2 #6 O1 #1 3.151 0.168 0.605 -0.437 -14.816 3.771 0.068
C2 #6 O2 #2 2.761 1.436 2.457 -1.021 -10.669 3.771 0.068
C2 #6 O3 #3 3.581 -0.061 0.118 -0.179 -10.948 3.747 0.067
C3 #7 O2 #2 3.439 -0.032 0.215 -0.248 0.000 3.771 0.068
C4 #8 O2 #2 3.047 0.337 0.879 -0.542 -9.681 3.771 0.068
C4 #8 O3 #3 4.283 -0.044 0.012 -0.055 -12.231 3.747 0.067
C4 #8 O4 #4 3.072 0.289 0.803 -0.514 -9.604 3.771 0.068
C4 #8 C1 #5 2.999 0.858 1.649 -0.791 0.000 3.938 0.068
C5 #9 O4 #4 3.459 -0.038 0.200 -0.239 0.000 3.771 0.068
C5 #9 C2 #6 2.910 1.278 2.239 -0.961 0.000 3.938 0.068
C6 #10 O1 #1 3.159 0.157 0.586 -0.429 -14.776 3.771 0.068
C6 #10 O3 #3 3.580 -0.061 0.119 -0.179 -10.951 3.747 0.067
C6 #10 O4 #4 2.763 1.422 2.438 -1.016 -10.661 3.771 0.068
C6 #10 C3 #7 2.905 1.304 2.275 -0.971 0.000 3.938 0.068
C7 #11 O1 #1 2.912 0.778 1.531 -0.753 -66.332 3.799 0.067
C7 #11 C1 #5 2.795 2.195 3.483 -1.288 0.000 3.961 0.068
C7 #11 C3 #7 3.288 0.196 0.650 -0.455 0.000 3.961 0.068
C7 #11 C4 #8 3.297 0.184 0.631 -0.447 24.171 3.961 0.068
C7 #11 C5 #9 3.298 0.183 0.629 -0.446 0.000 3.961 0.068
H1 #12 C3 #7 3.252 -0.033 0.036 -0.069 0.000 3.276 0.033
H1 #12 C5 #9 2.575 0.262 0.577 -0.315 0.000 3.276 0.033
H1 #12 C6 #10 3.497 -0.029 0.014 -0.043 10.485 3.276 0.033
H1 #12 C7 #11 3.459 -0.030 0.018 -0.048 32.928 3.299 0.033
H11 #13 O2 #2 2.656 0.216 0.519 -0.304 0.000 3.325 0.035
H11 #13 O4 #4 2.639 0.239 0.555 -0.316 0.000 3.325 0.035
H11 #13 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H11 #13 C5 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H11 #13 C7 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027
H12 #14 O2 #2 3.374 -0.035 0.029 -0.064 0.000 3.325 0.035
H12 #14 O4 #4 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035
H12 #14 C3 #7 2.781 0.290 0.588 -0.299 0.000 3.599 0.028
H12 #14 C4 #8 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H12 #14 C5 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H12 #14 C7 #11 3.867 -0.024 0.012 -0.036 0.000 3.633 0.027
H2 #15 C4 #8 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028
H2 #15 C6 #10 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H2 #15 C7 #11 3.274 -0.008 0.100 -0.108 0.000 3.633 0.027
H2 #15 H11 #13 2.453 0.070 0.219 -0.150 0.000 2.970 0.022
H2 #15 H12 #14 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H31 #16 O1 #1 2.512 0.498 0.932 -0.434 0.000 3.325 0.035
H31 #16 O4 #4 2.653 0.219 0.525 -0.306 0.000 3.325 0.035
H31 #16 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H31 #16 C5 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H31 #16 C6 #10 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H31 #16 C7 #11 3.622 -0.027 0.029 -0.056 0.000 3.633 0.027
H31 #16 H2 #15 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H32 #17 O1 #1 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H32 #17 O4 #4 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035
H32 #17 C1 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H32 #17 C5 #9 2.932 0.120 0.332 -0.212 0.000 3.599 0.028
H32 #17 C6 #10 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028
H32 #17 H12 #14 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H32 #17 H2 #15 2.424 0.089 0.250 -0.161 0.000 2.970 0.022
H4 #18 C1 #5 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028
H4 #18 C2 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H4 #18 C6 #10 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H4 #18 H1 #12 2.278 0.088 0.246 -0.159 0.000 2.792 0.021
H4 #18 H31 #16 2.577 0.015 0.124 -0.109 0.000 2.970 0.022
H4 #18 H32 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022
H51 #19 O1 #1 2.554 0.396 0.786 -0.390 0.000 3.325 0.035
H51 #19 O2 #2 2.644 0.232 0.544 -0.312 0.000 3.325 0.035
H51 #19 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H51 #19 C2 #6 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028
H51 #19 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H51 #19 C7 #11 3.640 -0.027 0.027 -0.054 0.000 3.633 0.027
H51 #19 H1 #12 2.286 0.082 0.237 -0.155 0.000 2.792 0.021
H51 #19 H4 #18 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H52 #20 O1 #1 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035
H52 #20 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H52 #20 C1 #5 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H52 #20 C2 #6 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H52 #20 C3 #7 2.931 0.121 0.334 -0.213 0.000 3.599 0.028
H52 #20 H12 #14 2.603 0.008 0.110 -0.102 0.000 2.970 0.022
H52 #20 H32 #17 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022
H52 #20 H4 #18 2.377 0.127 0.310 -0.183 0.000 2.970 0.022
H6 #21 C2 #6 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H6 #21 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #21 C7 #11 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027
H6 #21 H11 #13 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H6 #21 H12 #14 2.516 0.037 0.164 -0.127 0.000 2.970 0.022
H6 #21 H51 #19 2.483 0.052 0.191 -0.138 0.000 2.970 0.022
H6 #21 H52 #20 2.431 0.084 0.242 -0.158 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE 981051407
New Structure Name/Conformational Index: CIYNUT
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 0 PI electrons
PI PAIR ON O OR S 14
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI O1 #2 O=CR N1 #3 N5A N2 #4 N5A
C1 #5 C5B C2 #6 C5B C3 #7 C=OR C3B #8 C=OR
C2B #9 C5B O1B #10 O=CR C1B #11 C5B N1B #12 N5A
N2B #13 N5A S1B #14 STHI
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 65
C1 #5 64 C2 #6 64 C3 #7 3 C3B #8 3
C2B #9 64 O1B #10 7 C1B #11 64 N1B #12 65
N2B #13 65 S1B #14 44
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C3B #8 0.000
C2B #9 0.000 O1B #10 0.000 C1B #11 0.000 N1B #12 0.000
N2B #13 0.000 S1B #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.441 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.510
C1 #5 0.203 C2 #6 0.203 C3 #7 0.742 C3B #8 0.742
C2B #9 0.203 O1B #10 -0.570 C1B #11 0.203 N1B #12 -0.510
N2B #13 -0.510 S1B #14 0.441
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 68.95129
Bond Stretching 2.57407
Angle Bending 2.03406
Out-of-Plane Bending 0.00000
Stretch-Bend -0.98312
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 21.98447
vdW Attraction -13.44573
Net vdW 8.53875
Electrostatic 56.78753
RMS gradient = 2.13E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #3 44 65 0 1.669 1.684 -0.015 0.059 3.374
S1 #1 N2 #4 44 65 0 1.669 1.684 -0.015 0.059 3.374
O1 #2 C3 #7 7 3 0 1.226 1.222 0.004 0.016 12.950
N1 #3 C2 #6 65 64 0 1.340 1.335 0.005 0.018 8.258
N2 #4 C1 #5 65 64 0 1.340 1.335 0.005 0.017 8.258
C1 #5 C2 #6 64 64 0 1.448 1.418 0.030 0.261 4.313
C1 #5 C3 #7 64 3 1 1.466 1.431 0.035 0.429 5.288
C2 #6 C3B #8 64 3 1 1.466 1.431 0.035 0.428 5.288
C3 #7 C2B #9 3 64 1 1.466 1.431 0.035 0.428 5.288
C3B #8 O1B #10 3 7 0 1.226 1.222 0.004 0.016 12.950
C3B #8 C1B #11 3 64 1 1.466 1.431 0.035 0.429 5.288
C2B #9 C1B #11 64 64 0 1.448 1.418 0.030 0.261 4.313
C2B #9 N1B #12 64 65 0 1.340 1.335 0.005 0.018 8.258
C1B #11 N2B #13 64 65 0 1.340 1.335 0.005 0.017 8.258
N1B #12 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374
N2B #13 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374
TOTAL BOND STRAIN ENERGY = 2.5741
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 99.901 101.147 -1.246 0.053 1.530
S1 N1 #3 C2 44 65 64 0 105.666 103.829 1.837 0.104 1.430
S1 N2 #4 C1 44 65 64 0 105.667 103.829 1.838 0.105 1.430
N2 C1 #5 C2 65 64 64 0 114.383 113.570 0.813 0.013 0.916
N2 C1 #5 C3 65 64 3 1 121.728 120.954 0.774 0.013 0.973
C2 C1 #5 C3 64 64 3 1 123.889 128.286 -4.397 0.338 0.774
N1 C2 #6 C1 65 64 64 0 114.384 113.570 0.814 0.013 0.916
N1 C2 #6 C3B 65 64 3 1 121.729 120.954 0.775 0.013 0.973
C1 C2 #6 C3B 64 64 3 1 123.887 128.286 -4.399 0.338 0.774
O1 C3 #7 C1 7 3 64 1 123.887 124.133 -0.246 0.001 1.071
O1 C3 #7 C2B 7 3 64 1 123.889 124.133 -0.244 0.001 1.071
C1 C3 #7 C2B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989
C2 C3B #8 O1B 64 3 7 1 123.889 124.133 -0.244 0.001 1.071
C2 C3B #8 C1B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989
O1B C3B #8 C1B 7 3 64 1 123.887 124.133 -0.246 0.001 1.071
C3 C2B #9 C1B 3 64 64 1 123.887 128.286 -4.399 0.338 0.774
C3 C2B #9 N1B 3 64 65 1 121.729 120.954 0.775 0.013 0.973
C1B C2B #9 N1B 64 64 65 0 114.384 113.570 0.814 0.013 0.916
C3B C1B #11 C2B 3 64 64 1 123.889 128.286 -4.397 0.338 0.774
C3B C1B #11 N2B 3 64 65 1 121.728 120.954 0.774 0.013 0.973
C2B C1B #11 N2B 64 64 65 0 114.383 113.570 0.813 0.013 0.916
C2B N1B #12 S1B 64 65 44 0 105.666 103.829 1.837 0.104 1.430
C1B N2B #13 S1B 64 65 44 0 105.667 103.829 1.838 0.105 1.430
N1B S1B #14 N2B 65 44 65 0 99.901 101.147 -1.246 0.053 1.530
TOTAL ANGLE STRAIN ENERGY = 2.0341
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 N2 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
N2 S1 #1 N1 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
S1 N1 #3 C2 44 65 64 0 105.666 1.837 -0.015 -0.058 0.816
C2 N1 #3 S1 64 65 44 0 105.666 1.837 0.005 0.014 0.543
S1 N2 #4 C1 44 65 64 0 105.667 1.838 -0.015 -0.058 0.816
C1 N2 #4 S1 64 65 44 0 105.667 1.838 0.005 0.014 0.543
N2 C1 #5 C2 65 64 64 0 114.383 0.813 0.005 0.004 0.403
C2 C1 #5 N2 64 64 65 0 114.383 0.813 0.030 0.005 0.079
N2 C1 #5 C3 65 64 3 1 121.728 0.774 0.005 0.003 0.300
C3 C1 #5 N2 3 64 65 1 121.728 0.774 0.035 0.020 0.300
C2 C1 #5 C3 64 64 3 1 123.889 -4.397 0.030 -0.099 0.300
C3 C1 #5 C2 3 64 64 1 123.889 -4.397 0.035 -0.115 0.300
N1 C2 #6 C1 65 64 64 0 114.384 0.814 0.005 0.005 0.403
C1 C2 #6 N1 64 64 65 0 114.384 0.814 0.030 0.005 0.079
N1 C2 #6 C3B 65 64 3 1 121.729 0.775 0.005 0.003 0.300
C3B C2 #6 N1 3 64 65 1 121.729 0.775 0.035 0.020 0.300
C1 C2 #6 C3B 64 64 3 1 123.887 -4.399 0.030 -0.099 0.300
C3B C2 #6 C1 3 64 64 1 123.887 -4.399 0.035 -0.115 0.300
O1 C3 #7 C1 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300
C1 C3 #7 O1 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300
O1 C3 #7 C2B 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300
C2B C3 #7 O1 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300
C1 C3 #7 C2B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C2B C3 #7 C1 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C2 C3B #8 O1B 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300
O1B C3B #8 C2 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300
C2 C3B #8 C1B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
C1B C3B #8 C2 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300
O1B C3B #8 C1B 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300
C1B C3B #8 O1B 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300
C3 C2B #9 C1B 3 64 64 1 123.887 -4.399 0.035 -0.115 0.300
C1B C2B #9 C3 64 64 3 1 123.887 -4.399 0.030 -0.099 0.300
C3 C2B #9 N1B 3 64 65 1 121.729 0.775 0.035 0.020 0.300
N1B C2B #9 C3 65 64 3 1 121.729 0.775 0.005 0.003 0.300
C1B C2B #9 N1B 64 64 65 0 114.384 0.814 0.030 0.005 0.079
N1B C2B #9 C1B 65 64 64 0 114.384 0.814 0.005 0.005 0.403
C3B C1B #11 C2B 3 64 64 1 123.889 -4.397 0.035 -0.115 0.300
C2B C1B #11 C3B 64 64 3 1 123.889 -4.397 0.030 -0.099 0.300
C3B C1B #11 N2B 3 64 65 1 121.728 0.774 0.035 0.020 0.300
N2B C1B #11 C3B 65 64 3 1 121.728 0.774 0.005 0.003 0.300
C2B C1B #11 N2B 64 64 65 0 114.383 0.813 0.030 0.005 0.079
N2B C1B #11 C2B 65 64 64 0 114.383 0.813 0.005 0.004 0.403
C2B N1B #12 S1B 64 65 44 0 105.666 1.837 0.005 0.014 0.543
S1B N1B #12 C2B 44 65 64 0 105.666 1.837 -0.015 -0.058 0.816
C1B N2B #13 S1B 64 65 44 0 105.667 1.838 0.005 0.014 0.543
S1B N2B #13 C1B 44 65 64 0 105.667 1.838 -0.015 -0.058 0.816
N1B S1B #14 N2B 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
N2B S1B #14 N1B 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9831
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C1 C2 C3 #7 65 64 64 3 0.000 0.000 0.040
N2 C1 C3 C2 #6 65 64 3 64 0.000 0.000 0.040
C2 C1 C3 N2 #4 64 64 3 65 0.000 0.000 0.040
N1 C2 C1 C3B #8 65 64 64 3 0.000 0.000 0.040
N1 C2 C3B C1 #5 65 64 3 64 0.000 0.000 0.040
C1 C2 C3B N1 #3 64 64 3 65 0.000 0.000 0.040
O1 C3 C1 C2B #9 7 3 64 64 0.000 0.000 0.130
O1 C3 C2B C1 #5 7 3 64 64 0.000 0.000 0.130
C1 C3 C2B O1 #2 64 3 64 7 0.000 0.000 0.130
C2 C3B O1B C1B #11 64 3 7 64 0.000 0.000 0.130
C2 C3B C1B O1B #10 64 3 64 7 0.000 0.000 0.130
O1B C3B C1B C2 #6 7 3 64 64 0.000 0.000 0.130
C3 C2B C1B N1B #12 3 64 64 65 0.000 0.000 0.040
C3 C2B N1B C1B #11 3 64 65 64 0.000 0.000 0.040
C1B C2B N1B C3 #7 64 64 65 3 0.000 0.000 0.040
C3B C1B C2B N2B #13 3 64 64 65 0.000 0.000 0.040
C3B C1B N2B C2B #9 3 64 65 64 0.000 0.000 0.040
C2B C1B N2B C3B #8 64 64 65 3 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #3 C2 #6 C1 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000
S1 N1 #3 C2 #6 C3B 44 65 64 3 0 179.998 0.000 0.000 7.000 0.000
S1 N2 #4 C1 #5 C2 44 65 64 64 0 0.003 0.000 0.000 7.000 0.000
S1 N2 #4 C1 #5 C3 44 65 64 3 0 -179.998 0.000 0.000 7.000 0.000
O1 C3 #7 C1 #5 N2 7 3 64 65 1 -0.002 0.000 0.000 2.500 0.000
O1 C3 #7 C1 #5 C2 7 3 64 64 1 179.997 0.000 0.000 2.500 0.000
O1 C3 #7 C2B #9 C1B 7 3 64 64 1 -179.997 0.000 0.000 2.500 0.000
O1 C3 #7 C2B #9 N1B 7 3 64 65 1 0.000 0.000 0.000 2.500 0.000
N1 S1 #1 N2 #4 C1 65 44 65 64 0 -0.003 0.000 0.000 7.000 0.000
N1 C2 #6 C1 #5 N2 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000
N1 C2 #6 C1 #5 C3 65 64 64 3 0 179.999 0.000 0.000 7.000 0.000
N1 C2 #6 C3B #8 O1B 65 64 3 7 1 0.000 0.000 0.000 2.500 0.000
N1 C2 #6 C3B #8 C1B 65 64 3 64 1 -179.999 0.000 0.000 2.500 0.000
N2 S1 #1 N1 #3 C2 65 44 65 64 0 0.002 0.000 0.000 7.000 0.000
N2 C1 #5 C2 #6 C3B 65 64 64 3 0 -180.000 0.000 0.000 7.000 0.000
N2 C1 #5 C3 #7 C2B 65 64 3 64 1 180.000 0.000 0.000 2.500 0.000
C1 C2 #6 C3B #8 O1B 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000
C1 C2 #6 C3B #8 C1B 64 64 3 64 1 -0.001 0.000 0.000 2.500 0.000
C1 C3 #7 C2B #9 C1B 64 3 64 64 1 0.001 0.000 0.000 2.500 0.000
C1 C3 #7 C2B #9 N1B 64 3 64 65 1 179.999 0.000 0.000 2.500 0.000
C2 C1 #5 C3 #7 C2B 64 64 3 64 1 -0.001 0.000 0.000 2.500 0.000
C2 C3B #8 C1B #11 C2B 64 3 64 64 1 0.001 0.000 0.000 2.500 0.000
C2 C3B #8 C1B #11 N2B 64 3 64 65 1 -180.000 0.000 0.000 2.500 0.000
C3 C1 #5 C2 #6 C3B 3 64 64 3 0 0.002 0.000 0.000 7.000 0.000
C3 C2B #9 C1B #11 C3B 3 64 64 3 0 -0.002 0.000 0.000 7.000 0.000
C3 C2B #9 C1B #11 N2B 3 64 64 65 0 180.000 0.000 0.000 7.000 0.000
C3 C2B #9 N1B #12 S1B 3 64 65 44 0 -179.998 0.000 0.000 7.000 0.000
C3B C1B #11 C2B #9 N1B 3 64 64 65 0 -179.999 0.000 0.000 7.000 0.000
C3B C1B #11 N2B #13 S1B 3 64 65 44 0 179.998 0.000 0.000 7.000 0.000
C2B C1B #11 C3B #8 O1B 64 64 3 7 1 -179.997 0.000 0.000 2.500 0.000
C2B C1B #11 N2B #13 S1B 64 64 65 44 0 -0.003 0.000 0.000 7.000 0.000
C2B N1B #12 S1B #14 N2B 64 65 44 65 0 -0.002 0.000 0.000 7.000 0.000
O1B C3B #8 C1B #11 N2B 7 3 64 65 1 0.002 0.000 0.000 2.500 0.000
C1B C2B #9 N1B #12 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000
C1B N2B #13 S1B #14 N1B 64 65 44 65 0 0.003 0.000 0.000 7.000 0.000
N1B C2B #9 C1B #11 N2B 65 64 64 65 0 0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
65.326 8.539 21.984 -13.446 56.788 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
N2 #4 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
C2 #6 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C3 #7 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
C3 #7 N1 #3 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
C3B #8 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
C3B #8 O1 #2 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066
C3B #8 N2 #4 3.726 -0.060 0.140 -0.200 -24.933 3.938 0.070
C3B #8 C3 #7 3.082 0.685 1.401 -0.715 43.775 3.984 0.068
C2B #9 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
C2B #9 N1 #3 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068
C2B #9 N2 #4 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068
C2B #9 C2 #6 2.832 3.481 5.185 -1.704 3.555 4.193 0.068
O1B #10 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
O1B #10 N1 #3 2.857 0.777 1.547 -0.769 24.881 3.717 0.070
O1B #10 C1 #5 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
O1B #10 C3 #7 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066
O1B #10 C2B #9 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C1B #11 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
C1B #11 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061
C1B #11 N1 #3 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068
C1B #11 N2 #4 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068
C1B #11 C1 #5 2.832 3.482 5.186 -1.704 3.555 4.193 0.068
N1B #12 O1 #2 2.857 0.777 1.547 -0.769 24.881 3.717 0.070
N1B #12 C1 #5 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068
N1B #12 C2 #6 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068
N1B #12 C3B #8 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070
N2B #13 C1 #5 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068
N2B #13 C2 #6 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068
N2B #13 C3 #7 3.726 -0.060 0.140 -0.200 -24.933 3.938 0.070
N2B #13 O1B #10 2.857 0.777 1.547 -0.770 24.881 3.717 0.070
S1B #14 O1 #2 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
S1B #14 C1 #5 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
S1B #14 C2 #6 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134
S1B #14 C3 #7 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
S1B #14 C3B #8 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129
S1B #14 O1B #10 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI 981051407
New Structure Name/Conformational Index: CIZFIA
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 5
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O8 #2 OC=O O12 #3 O=S O13 #4 O=CN
N6 #5 NC=O C2 #6 CR C3 #7 C=C C4 #8 C=C
C5 #9 CR C7 #10 C=ON C9 #11 CR C10 #12 CR
C11 #13 CR C14 #14 CR H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H9 #19 HC H101 #20 HC
H102 #21 HC H111 #22 HC H112 #23 HC H113 #24 HC
H141 #25 HC H142 #26 HC H143 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O8 #2 6 O12 #3 7 O13 #4 7
N6 #5 10 C2 #6 1 C3 #7 2 C4 #8 2
C5 #9 1 C7 #10 3 C9 #11 1 C10 #12 1
C11 #13 1 C14 #14 1 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H9 #19 5 H101 #20 5
H102 #21 5 H111 #22 5 H112 #23 5 H113 #24 5
H141 #25 5 H142 #26 5 H143 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O8 #2 0.000 O12 #3 0.000 O13 #4 0.000
N6 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C7 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000
H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H141 #25 0.000 H142 #26 0.000 H143 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.360 O8 #2 -0.430 O12 #3 -0.500 O13 #4 -0.570
N6 #5 -0.413 C2 #6 0.332 C3 #7 -0.288 C4 #8 -0.288
C5 #9 0.438 C7 #10 0.780 C9 #11 0.280 C10 #12 0.000
C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.150
H4 #17 0.150 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000
H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H141 #25 0.000 H142 #26 0.000 H143 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -18.99670
Bond Stretching 1.83546
Angle Bending 7.79904
Out-of-Plane Bending -0.14460
Stretch-Bend -0.12799
Bond Torsion
Rotatable Bonds -2.85773
Ring Bonds 9.36180
Total Torsion 6.50407
Nonbonded
vdW Repulsion 49.00565
vdW Attraction -28.74973
Net vdW 20.25592
Electrostatic -55.11860
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O12 #3 17 7 0 1.504 1.500 0.004 0.009 8.770
S1 #1 N6 #5 17 10 0 1.688 1.661 0.027 0.200 3.930
S1 #1 C2 #6 17 1 0 1.851 1.813 0.038 0.278 2.841
O8 #2 C7 #10 6 3 0 1.367 1.355 0.012 0.056 5.801
O8 #2 C9 #11 6 1 0 1.435 1.418 0.017 0.105 5.047
O13 #4 C7 #10 7 3 0 1.229 1.222 0.007 0.045 12.950
N6 #5 C5 #9 10 1 0 1.454 1.436 0.018 0.106 4.664
N6 #5 C7 #10 10 3 0 1.385 1.369 0.016 0.101 5.829
C2 #6 C3 #7 1 2 0 1.510 1.482 0.028 0.241 4.539
C2 #6 C11 #13 1 1 0 1.524 1.508 0.016 0.075 4.258
C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #7 C4 #8 2 2 0 1.345 1.333 0.012 0.092 9.505
C3 #7 H3 #16 2 5 0 1.088 1.083 0.005 0.009 5.170
C4 #8 C5 #9 2 1 0 1.516 1.482 0.034 0.348 4.539
C4 #8 H4 #17 2 5 0 1.089 1.083 0.006 0.012 5.170
C5 #9 C10 #12 1 1 0 1.520 1.508 0.012 0.045 4.258
C5 #9 H5 #18 1 5 0 1.098 1.093 0.005 0.008 4.766
C9 #11 C10 #12 1 1 0 1.512 1.508 0.004 0.006 4.258
C9 #11 C14 #14 1 1 0 1.522 1.508 0.014 0.061 4.258
C9 #11 H9 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #12 H101 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #12 H102 #21 1 5 0 1.099 1.093 0.006 0.011 4.766
C11 #13 H111 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #13 H112 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C14 #14 H141 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 H142 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #14 H143 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.8355
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O12 S1 #1 N6 7 17 10 0 109.063 110.549 -1.486 0.075 1.525
O12 S1 #1 C2 7 17 1 0 105.227 107.104 -1.877 0.110 1.408
N6 S1 #1 C2 10 17 1 0 95.222 94.839 0.383 0.005 1.547
C7 O8 #2 C9 3 6 1 0 121.366 108.055 13.311 3.252 0.923
S1 N6 #5 C5 17 10 1 0 119.980 122.388 -2.408 0.131 1.014
S1 N6 #5 C7 17 10 3 0 114.609 116.612 -2.003 0.101 1.132
C5 N6 #5 C7 1 10 3 0 123.945 119.600 4.345 0.329 0.821
S1 C2 #6 C3 17 1 2 0 112.033 109.434 2.599 0.157 1.077
S1 C2 #6 C11 17 1 1 0 110.042 108.578 1.464 0.051 1.089
S1 C2 #6 H2 17 1 5 0 105.008 107.944 -2.936 0.122 0.634
C3 C2 #6 C11 2 1 1 0 111.756 109.445 2.311 0.085 0.736
C3 C2 #6 H2 2 1 5 0 108.624 110.292 -1.668 0.039 0.632
C11 C2 #6 H2 1 1 5 0 109.112 110.549 -1.437 0.029 0.636
C2 C3 #7 C4 1 2 2 0 125.145 122.141 3.004 0.130 0.672
C2 C3 #7 H3 1 2 5 0 115.932 120.108 -4.176 0.175 0.446
C4 C3 #7 H3 2 2 5 0 118.874 121.004 -2.130 0.054 0.535
C3 C4 #8 C5 2 2 1 0 125.730 122.141 3.589 0.185 0.672
C3 C4 #8 H4 2 2 5 0 118.119 121.004 -2.885 0.100 0.535
C5 C4 #8 H4 1 2 5 0 116.149 120.108 -3.959 0.158 0.446
N6 C5 #9 C4 10 1 2 0 110.777 107.963 2.814 0.197 1.160
N6 C5 #9 C10 10 1 1 0 110.914 109.960 0.954 0.021 1.050
N6 C5 #9 H5 10 1 5 0 107.535 107.646 -0.111 0.000 0.740
C4 C5 #9 C10 2 1 1 0 109.378 109.445 -0.067 0.000 0.736
C4 C5 #9 H5 2 1 5 0 108.813 110.292 -1.479 0.031 0.632
C10 C5 #9 H5 1 1 5 0 109.372 110.549 -1.177 0.019 0.636
O8 C7 #10 O13 6 3 7 0 118.707 124.425 -5.718 0.861 1.155
O8 C7 #10 N6 6 3 10 0 117.037 112.187 4.850 0.700 1.405
O13 C7 #10 N6 7 3 10 0 124.206 127.152 -2.946 0.176 0.907
O8 C9 #11 C10 6 1 1 0 109.569 108.133 1.436 0.044 0.992
O8 C9 #11 C14 6 1 1 0 107.623 108.133 -0.510 0.006 0.992
O8 C9 #11 H9 6 1 5 0 107.992 108.577 -0.585 0.006 0.781
C10 C9 #11 C14 1 1 1 0 111.431 109.608 1.823 0.061 0.851
C10 C9 #11 H9 1 1 5 0 111.391 110.549 0.842 0.010 0.636
C14 C9 #11 H9 1 1 5 0 108.700 110.549 -1.849 0.048 0.636
C5 C10 #12 C9 1 1 1 0 106.742 109.608 -2.866 0.156 0.851
C5 C10 #12 H101 1 1 5 0 111.001 110.549 0.452 0.003 0.636
C5 C10 #12 H102 1 1 5 0 110.184 110.549 -0.365 0.002 0.636
C9 C10 #12 H101 1 1 5 0 111.104 110.549 0.555 0.004 0.636
C9 C10 #12 H102 1 1 5 0 109.961 110.549 -0.588 0.005 0.636
H101 C10 #12 H102 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
C2 C11 #13 H111 1 1 5 0 111.946 110.549 1.397 0.027 0.636
C2 C11 #13 H112 1 1 5 0 110.826 110.549 0.277 0.001 0.636
C2 C11 #13 H113 1 1 5 0 110.977 110.549 0.428 0.003 0.636
H111 C11 #13 H112 5 1 5 0 107.693 108.836 -1.143 0.015 0.516
H111 C11 #13 H113 5 1 5 0 107.513 108.836 -1.323 0.020 0.516
H112 C11 #13 H113 5 1 5 0 107.700 108.836 -1.136 0.015 0.516
C9 C14 #14 H141 1 1 5 0 111.330 110.549 0.781 0.008 0.636
C9 C14 #14 H142 1 1 5 0 110.359 110.549 -0.190 0.001 0.636
C9 C14 #14 H143 1 1 5 0 111.047 110.549 0.498 0.003 0.636
H141 C14 #14 H142 5 1 5 0 108.586 108.836 -0.250 0.001 0.516
H141 C14 #14 H143 5 1 5 0 108.760 108.836 -0.076 0.000 0.516
H142 C14 #14 H143 5 1 5 0 106.609 108.836 -2.227 0.057 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7990
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O12 S1 #1 N6 7 17 10 0 109.063 -1.486 0.004 -0.004 0.300
N6 S1 #1 O12 10 17 7 0 109.063 -1.486 0.027 -0.031 0.300
O12 S1 #1 C2 7 17 1 0 105.227 -1.877 0.004 -0.005 0.300
C2 S1 #1 O12 1 17 7 0 105.227 -1.877 0.038 -0.054 0.300
N6 S1 #1 C2 10 17 1 0 95.222 0.383 0.027 0.008 0.300
C2 S1 #1 N6 1 17 10 0 95.222 0.383 0.038 0.011 0.300
C7 O8 #2 C9 3 6 1 0 121.366 13.311 0.012 0.099 0.252
C9 O8 #2 C7 1 6 3 0 121.366 13.311 0.017 -0.089 -0.153
S1 N6 #5 C5 17 10 1 0 119.980 -2.408 0.027 -0.083 0.500
C5 N6 #5 S1 1 10 17 0 119.980 -2.408 0.018 -0.033 0.300
S1 N6 #5 C7 17 10 3 0 114.609 -2.003 0.027 -0.069 0.500
C7 N6 #5 S1 3 10 17 0 114.609 -2.003 0.016 -0.024 0.300
C5 N6 #5 C7 1 10 3 0 123.945 4.345 0.018 -0.004 -0.021
C7 N6 #5 C5 3 10 1 0 123.945 4.345 0.016 0.058 0.340
S1 C2 #6 C3 17 1 2 0 112.033 2.599 0.038 0.125 0.500
C3 C2 #6 S1 2 1 17 0 112.033 2.599 0.028 0.055 0.300
S1 C2 #6 C11 17 1 1 0 110.042 1.464 0.038 0.070 0.500
C11 C2 #6 S1 1 1 17 0 110.042 1.464 0.016 0.018 0.300
S1 C2 #6 H2 17 1 5 0 105.008 -2.936 0.038 -0.099 0.350
H2 C2 #6 S1 5 1 17 0 105.008 -2.936 0.003 -0.001 0.050
C3 C2 #6 C11 2 1 1 0 111.756 2.311 0.028 0.032 0.197
C11 C2 #6 C3 1 1 2 0 111.756 2.311 0.016 0.013 0.136
C3 C2 #6 H2 2 1 5 0 108.624 -1.668 0.028 -0.027 0.234
H2 C2 #6 C3 5 1 2 0 108.624 -1.668 0.003 -0.001 0.088
C11 C2 #6 H2 1 1 5 0 109.112 -1.437 0.016 -0.013 0.227
H2 C2 #6 C11 5 1 1 0 109.112 -1.437 0.003 -0.001 0.070
C2 C3 #7 C4 1 2 2 0 125.145 3.004 0.028 0.043 0.203
C4 C3 #7 C2 2 2 1 0 125.145 3.004 0.012 0.018 0.207
C2 C3 #7 H3 1 2 5 0 115.932 -4.176 0.028 -0.063 0.215
H3 C3 #7 C2 5 2 1 0 115.932 -4.176 0.005 -0.007 0.128
C4 C3 #7 H3 2 2 5 0 118.874 -2.130 0.012 -0.013 0.207
H3 C3 #7 C4 5 2 2 0 118.874 -2.130 0.005 -0.004 0.157
C3 C4 #8 C5 2 2 1 0 125.730 3.589 0.012 0.022 0.207
C5 C4 #8 C3 1 2 2 0 125.730 3.589 0.034 0.062 0.203
C3 C4 #8 H4 2 2 5 0 118.119 -2.885 0.012 -0.018 0.207
H4 C4 #8 C3 5 2 2 0 118.119 -2.885 0.006 -0.007 0.157
C5 C4 #8 H4 1 2 5 0 116.149 -3.959 0.034 -0.072 0.215
H4 C4 #8 C5 5 2 1 0 116.149 -3.959 0.006 -0.007 0.128
N6 C5 #9 C4 10 1 2 0 110.777 2.814 0.018 0.038 0.300
C4 C5 #9 N6 2 1 10 0 110.777 2.814 0.034 0.072 0.300
N6 C5 #9 C10 10 1 1 0 110.914 0.954 0.018 0.015 0.338
C10 C5 #9 N6 1 1 10 0 110.914 0.954 0.012 0.006 0.187
N6 C5 #9 H5 10 1 5 0 107.535 -0.111 0.018 -0.001 0.261
H5 C5 #9 N6 5 1 10 0 107.535 -0.111 0.005 0.000 0.043
C4 C5 #9 C10 2 1 1 0 109.378 -0.067 0.034 -0.001 0.197
C10 C5 #9 C4 1 1 2 0 109.378 -0.067 0.012 0.000 0.136
C4 C5 #9 H5 2 1 5 0 108.813 -1.479 0.034 -0.029 0.234
H5 C5 #9 C4 5 1 2 0 108.813 -1.479 0.005 -0.002 0.088
C10 C5 #9 H5 1 1 5 0 109.372 -1.177 0.012 -0.008 0.227
H5 C5 #9 C10 5 1 1 0 109.372 -1.177 0.005 -0.001 0.070
O8 C7 #10 O13 6 3 7 0 118.707 -5.718 0.012 -0.083 0.494
O13 C7 #10 O8 7 3 6 0 118.707 -5.718 0.007 -0.058 0.578
O8 C7 #10 N6 6 3 10 0 117.037 4.850 0.012 0.043 0.300
N6 C7 #10 O8 10 3 6 0 117.037 4.850 0.016 0.058 0.300
O13 C7 #10 N6 7 3 10 0 124.206 -2.946 0.007 -0.040 0.771
N6 C7 #10 O13 10 3 7 0 124.206 -2.946 0.016 -0.041 0.353
O8 C9 #11 C10 6 1 1 0 109.569 1.436 0.017 0.026 0.417
C10 C9 #11 O8 1 1 6 0 109.569 1.436 0.004 0.003 0.173
O8 C9 #11 C14 6 1 1 0 107.623 -0.510 0.017 -0.009 0.417
C14 C9 #11 O8 1 1 6 0 107.623 -0.510 0.014 -0.003 0.173
O8 C9 #11 H9 6 1 5 0 107.992 -0.585 0.017 -0.011 0.436
H9 C9 #11 O8 5 1 6 0 107.992 -0.585 0.004 0.000 0.013
C10 C9 #11 C14 1 1 1 0 111.431 1.823 0.004 0.004 0.206
C14 C9 #11 C10 1 1 1 0 111.431 1.823 0.014 0.013 0.206
C10 C9 #11 H9 1 1 5 0 111.391 0.842 0.004 0.002 0.227
H9 C9 #11 C10 5 1 1 0 111.391 0.842 0.004 0.001 0.070
C14 C9 #11 H9 1 1 5 0 108.700 -1.849 0.014 -0.015 0.227
H9 C9 #11 C14 5 1 1 0 108.700 -1.849 0.004 -0.001 0.070
C5 C10 #12 C9 1 1 1 0 106.742 -2.866 0.012 -0.018 0.206
C9 C10 #12 C5 1 1 1 0 106.742 -2.866 0.004 -0.006 0.206
C5 C10 #12 H101 1 1 5 0 111.001 0.452 0.012 0.003 0.227
H101 C10 #12 C5 5 1 1 0 111.001 0.452 0.003 0.000 0.070
C5 C10 #12 H102 1 1 5 0 110.184 -0.365 0.012 -0.003 0.227
H102 C10 #12 C5 5 1 1 0 110.184 -0.365 0.006 0.000 0.070
C9 C10 #12 H101 1 1 5 0 111.104 0.555 0.004 0.001 0.227
H101 C10 #12 C9 5 1 1 0 111.104 0.555 0.003 0.000 0.070
C9 C10 #12 H102 1 1 5 0 109.961 -0.588 0.004 -0.001 0.227
H102 C10 #12 C9 5 1 1 0 109.961 -0.588 0.006 -0.001 0.070
H101 C10 #12 H102 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H102 C10 #12 H101 5 1 5 0 107.863 -0.973 0.006 -0.002 0.115
C2 C11 #13 H111 1 1 5 0 111.946 1.397 0.016 0.013 0.227
H111 C11 #13 C2 5 1 1 0 111.946 1.397 0.003 0.001 0.070
C2 C11 #13 H112 1 1 5 0 110.826 0.277 0.016 0.003 0.227
H112 C11 #13 C2 5 1 1 0 110.826 0.277 0.003 0.000 0.070
C2 C11 #13 H113 1 1 5 0 110.977 0.428 0.016 0.004 0.227
H113 C11 #13 C2 5 1 1 0 110.977 0.428 0.003 0.000 0.070
H111 C11 #13 H112 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
H112 C11 #13 H111 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
H111 C11 #13 H113 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115
H113 C11 #13 H111 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115
H112 C11 #13 H113 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115
H113 C11 #13 H112 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115
C9 C14 #14 H141 1 1 5 0 111.330 0.781 0.014 0.006 0.227
H141 C14 #14 C9 5 1 1 0 111.330 0.781 0.001 0.000 0.070
C9 C14 #14 H142 1 1 5 0 110.359 -0.190 0.014 -0.002 0.227
H142 C14 #14 C9 5 1 1 0 110.359 -0.190 0.002 0.000 0.070
C9 C14 #14 H143 1 1 5 0 111.047 0.498 0.014 0.004 0.227
H143 C14 #14 C9 5 1 1 0 111.047 0.498 0.003 0.000 0.070
H141 C14 #14 H142 5 1 5 0 108.586 -0.250 0.001 0.000 0.115
H142 C14 #14 H141 5 1 5 0 108.586 -0.250 0.002 0.000 0.115
H141 C14 #14 H143 5 1 5 0 108.760 -0.076 0.001 0.000 0.115
H143 C14 #14 H141 5 1 5 0 108.760 -0.076 0.003 0.000 0.115
H142 C14 #14 H143 5 1 5 0 106.609 -2.227 0.002 -0.002 0.115
H143 C14 #14 H142 5 1 5 0 106.609 -2.227 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1280
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O12 S1 N6 C2 #6 7 17 10 1 71.189 0.000 0.000
O12 S1 C2 N6 #5 7 17 1 10 -68.007 0.000 0.000
N6 S1 C2 O12 #3 10 17 1 7 63.949 0.000 0.000
S1 N6 C5 C7 #10 17 10 1 3 -12.050 -0.064 -0.020
S1 N6 C7 C5 #9 17 10 3 1 11.472 -0.058 -0.020
C5 N6 C7 S1 #1 1 10 3 17 -12.590 -0.070 -0.020
C2 C3 C4 H3 #16 1 2 2 5 2.322 0.002 0.013
C2 C3 H3 C4 #8 1 2 5 2 -2.111 0.001 0.013
C4 C3 H3 C2 #6 2 2 5 1 2.168 0.001 0.013
C3 C4 C5 H4 #17 2 2 1 5 0.497 0.000 0.013
C3 C4 H4 C5 #9 2 2 5 1 -0.458 0.000 0.013
C5 C4 H4 C3 #7 1 2 5 2 0.450 0.000 0.013
O8 C7 O13 N6 #5 6 3 7 10 2.181 0.014 0.130
O8 C7 N6 O13 #4 6 3 10 7 -2.147 0.013 0.130
O13 C7 N6 O8 #2 7 3 10 6 2.313 0.015 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1446
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N6 #5 C5 #9 C4 17 10 1 2 0 -49.135 0.024 0.000 0.000 0.300
S1 N6 #5 C5 #9 C10 17 10 1 1 0 -170.796 0.017 0.000 0.000 0.300
S1 N6 #5 C5 #9 H5 17 10 1 5 0 69.655 0.019 0.000 0.000 0.300
S1 N6 #5 C7 #10 O8 17 10 3 6 0 -168.717 0.230 0.000 6.000 0.000
S1 N6 #5 C7 #10 O13 17 10 3 7 0 13.879 0.345 0.000 6.000 0.000
S1 C2 #6 C3 #7 C4 17 1 2 2 0 19.800 -0.490 0.000 0.000 -0.650
S1 C2 #6 C3 #7 H3 17 1 2 5 0 -157.618 0.000 0.000 0.000 0.000
S1 C2 #6 C11 #13 H111 17 1 1 5 0 -63.871 0.003 0.000 0.000 0.300
S1 C2 #6 C11 #13 H112 17 1 1 5 0 175.875 0.003 0.000 0.000 0.300
S1 C2 #6 C11 #13 H113 17 1 1 5 0 56.257 0.003 0.000 0.000 0.300
O8 C7 #10 N6 #5 C5 6 3 10 1 0 -2.589 0.012 0.000 6.000 0.000
O8 C9 #11 C10 #12 C5 6 1 1 1 0 60.917 0.831 -0.688 1.757 0.477
O8 C9 #11 C10 #12 H101 6 1 1 5 0 -177.935 0.002 -0.654 1.072 0.279
O8 C9 #11 C10 #12 H102 6 1 1 5 0 -58.595 0.284 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H141 6 1 1 5 0 -179.082 0.000 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H142 6 1 1 5 0 -58.427 0.280 -0.654 1.072 0.279
O8 C9 #11 C14 #14 H143 6 1 1 5 0 59.573 0.304 -0.654 1.072 0.279
O12 S1 #1 N6 #5 C5 7 17 10 1 0 -44.309 2.314 0.000 4.743 0.000
O12 S1 #1 N6 #5 C7 7 17 10 3 0 122.416 3.380 0.000 4.743 0.000
O12 S1 #1 C2 #6 C3 7 17 1 2 0 66.899 0.011 0.000 0.000 0.350
O12 S1 #1 C2 #6 C11 7 17 1 1 0 -168.123 0.033 0.000 0.000 0.350
O12 S1 #1 C2 #6 H2 7 17 1 5 0 -50.824 0.012 0.000 0.000 0.212
O13 C7 #10 O8 #2 C9 7 3 6 1 0 -169.463 0.177 0.682 7.184 -0.935
O13 C7 #10 N6 #5 C5 7 3 10 1 0 -179.993 0.000 -0.319 6.294 -0.147
N6 S1 #1 C2 #6 C3 10 17 1 2 0 -44.495 0.055 0.000 0.000 0.350
N6 S1 #1 C2 #6 C11 10 17 1 1 0 80.483 0.091 0.000 0.000 0.350
N6 S1 #1 C2 #6 H2 10 17 1 5 0 -162.218 0.071 0.000 0.000 0.350
N6 C5 #9 C4 #8 C3 10 1 2 2 0 8.708 -0.617 0.000 0.000 -0.650
N6 C5 #9 C4 #8 H4 10 1 2 5 0 -171.846 0.000 0.000 0.000 0.000
N6 C5 #9 C10 #12 C9 10 1 1 1 0 -51.202 0.016 0.000 0.000 0.300
N6 C5 #9 C10 #12 H101 10 1 1 5 0 -172.416 0.017 0.000 0.000 0.427
N6 C5 #9 C10 #12 H102 10 1 1 5 0 68.165 0.019 0.000 0.000 0.427
N6 C7 #10 O8 #2 C9 10 3 6 1 0 12.986 0.278 0.000 5.500 0.000
C2 S1 #1 N6 #5 C5 1 17 10 1 0 63.788 3.818 0.000 4.743 0.000
C2 S1 #1 N6 #5 C7 1 17 10 3 0 -129.487 2.825 0.000 4.743 0.000
C2 C3 #7 C4 #8 C5 1 2 2 1 0 2.853 -0.373 -0.403 12.000 0.000
C2 C3 #7 C4 #8 H4 1 2 2 5 0 -176.584 0.043 0.000 12.000 0.000
C3 C2 #6 C11 #13 H111 2 1 1 5 0 61.266 -0.078 0.321 -0.411 0.144
C3 C2 #6 C11 #13 H112 2 1 1 5 0 -58.988 -0.059 0.321 -0.411 0.144
C3 C2 #6 C11 #13 H113 2 1 1 5 0 -178.606 0.000 0.321 -0.411 0.144
C3 C4 #8 C5 #9 C10 2 2 1 1 0 131.267 -0.506 -0.494 0.274 -0.630
C3 C4 #8 C5 #9 H5 2 2 1 5 0 -109.307 -0.692 0.501 -0.410 -0.535
C4 C3 #7 C2 #6 C11 2 2 1 1 0 -104.226 -0.457 -0.494 0.274 -0.630
C4 C3 #7 C2 #6 H2 2 2 1 5 0 135.342 -0.583 0.501 -0.410 -0.535
C4 C5 #9 N6 #5 C7 2 1 10 3 0 145.440 0.618 0.000 0.000 1.000
C4 C5 #9 C10 #12 C9 2 1 1 1 0 -173.679 0.020 -0.295 0.438 0.584
C4 C5 #9 C10 #12 H101 2 1 1 5 0 65.107 -0.108 0.321 -0.411 0.144
C4 C5 #9 C10 #12 H102 2 1 1 5 0 -54.312 -0.014 0.321 -0.411 0.144
C5 C4 #8 C3 #7 H3 1 2 2 5 0 -179.799 0.000 0.000 12.000 0.000
C5 C10 #12 C9 #11 C14 1 1 1 1 0 179.910 0.000 0.103 0.681 0.332
C5 C10 #12 C9 #11 H9 1 1 1 5 0 -58.511 0.029 0.639 -0.630 0.264
C7 O8 #2 C9 #11 C10 3 6 1 1 0 -43.608 -0.416 -0.547 0.000 0.320
C7 O8 #2 C9 #11 C14 3 6 1 1 0 -164.926 0.038 -0.547 0.000 0.320
C7 O8 #2 C9 #11 H9 3 6 1 5 0 77.889 0.284 0.572 0.000 -0.304
C7 N6 #5 C5 #9 C10 3 10 1 1 0 23.779 -0.245 -1.027 0.694 0.948
C7 N6 #5 C5 #9 H5 3 10 1 5 0 -95.769 0.419 -2.099 1.363 0.021
C9 C10 #12 C5 #9 H5 1 1 1 5 0 67.240 -0.083 0.639 -0.630 0.264
C10 C5 #9 C4 #8 H4 1 1 2 5 0 -49.287 0.089 0.075 0.000 0.358
C10 C9 #11 C14 #14 H141 1 1 1 5 0 60.770 -0.004 0.639 -0.630 0.264
C10 C9 #11 C14 #14 H142 1 1 1 5 0 -178.575 0.000 0.639 -0.630 0.264
C10 C9 #11 C14 #14 H143 1 1 1 5 0 -60.574 -0.001 0.639 -0.630 0.264
C11 C2 #6 C3 #7 H3 1 1 2 5 0 78.356 0.122 0.075 0.000 0.358
C14 C9 #11 C10 #12 H101 1 1 1 5 0 -58.942 0.022 0.639 -0.630 0.264
C14 C9 #11 C10 #12 H102 1 1 1 5 0 60.398 0.001 0.639 -0.630 0.264
H2 C2 #6 C3 #7 H3 5 1 2 5 0 -42.075 -0.515 -0.523 -0.228 0.208
H2 C2 #6 C11 #13 H111 5 1 1 5 0 -178.588 0.000 0.284 -1.386 0.314
H2 C2 #6 C11 #13 H112 5 1 1 5 0 61.158 -0.853 0.284 -1.386 0.314
H2 C2 #6 C11 #13 H113 5 1 1 5 0 -58.460 -0.790 0.284 -1.386 0.314
H3 C3 #7 C4 #8 H4 5 2 2 5 0 0.764 0.002 0.000 12.000 0.000
H4 C4 #8 C5 #9 H5 5 2 1 5 0 70.139 -0.538 -0.523 -0.228 0.208
H5 C5 #9 C10 #12 H101 5 1 1 5 0 -53.973 -0.673 0.284 -1.386 0.314
H5 C5 #9 C10 #12 H102 5 1 1 5 0 -173.392 -0.008 0.284 -1.386 0.314
H9 C9 #11 C10 #12 H101 5 1 1 5 0 62.636 -0.884 0.284 -1.386 0.314
H9 C9 #11 C10 #12 H102 5 1 1 5 0 -178.023 -0.001 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H141 5 1 1 5 0 -62.359 -0.879 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H142 5 1 1 5 0 58.296 -0.786 0.284 -1.386 0.314
H9 C9 #11 C14 #14 H143 5 1 1 5 0 176.297 -0.003 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 6.5041
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-37.720 20.256 49.006 -28.750 -55.119 -2.858
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O8 #2 S1 #1 3.853 -0.117 0.183 -0.301 -9.865 3.978 0.122
O13 #4 S1 #1 2.843 3.148 5.160 -2.012 -17.642 3.959 0.118
O13 #4 O12 #3 4.007 -0.049 0.013 -0.062 23.328 3.493 0.076
C2 #6 O13 #4 4.094 -0.053 0.021 -0.074 -15.151 3.747 0.067
C3 #7 O12 #3 3.222 0.212 0.645 -0.432 10.968 3.916 0.061
C3 #7 N6 #5 2.836 2.428 3.795 -1.367 10.275 4.055 0.068
C4 #8 S1 #1 3.078 3.020 5.109 -2.089 -8.249 4.225 0.135
C4 #8 O8 #2 4.160 -0.057 0.031 -0.087 9.775 3.936 0.063
C4 #8 O12 #3 3.356 0.073 0.405 -0.333 14.051 3.916 0.061
C5 #9 O8 #2 2.819 1.106 2.000 -0.894 -16.363 3.771 0.068
C5 #9 O12 #3 3.081 0.236 0.711 -0.475 -17.435 3.747 0.067
C5 #9 O13 #4 3.644 -0.065 0.095 -0.160 -16.844 3.747 0.067
C5 #9 C2 #6 3.100 0.527 1.167 -0.640 11.496 3.938 0.068
C7 #10 O12 #3 3.622 -0.061 0.111 -0.172 -26.451 3.776 0.066
C7 #10 C2 #6 3.723 -0.055 0.148 -0.203 17.080 3.961 0.068
C7 #10 C3 #7 4.113 -0.067 0.063 -0.130 -17.930 4.095 0.067
C7 #10 C4 #8 3.695 -0.020 0.241 -0.261 -14.949 4.095 0.067
C9 #11 S1 #1 4.404 -0.113 0.054 -0.167 7.505 4.111 0.131
C9 #11 O13 #4 3.546 -0.057 0.133 -0.191 -11.054 3.747 0.067
C9 #11 N6 #5 2.757 2.305 3.647 -1.342 -10.261 3.914 0.070
C9 #11 C4 #8 3.782 -0.047 0.170 -0.216 -5.245 4.075 0.067
C10 #12 S1 #1 4.040 -0.130 0.164 -0.294 0.000 4.111 0.131
C10 #12 O13 #4 4.042 -0.056 0.025 -0.081 0.000 3.747 0.067
C10 #12 C2 #6 4.317 -0.054 0.021 -0.074 0.000 3.938 0.068
C10 #12 C3 #7 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067
C10 #12 C7 #10 2.833 1.890 3.073 -1.183 0.000 3.961 0.068
C11 #13 O12 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067
C11 #13 O13 #4 4.041 -0.056 0.025 -0.081 0.000 3.747 0.067
C11 #13 N6 #5 3.235 0.222 0.703 -0.482 0.000 3.914 0.070
C11 #13 C4 #8 3.478 0.092 0.465 -0.373 0.000 4.075 0.067
C11 #13 C5 #9 3.943 -0.068 0.067 -0.135 0.000 3.938 0.068
C11 #13 C7 #10 3.922 -0.068 0.077 -0.145 0.000 3.961 0.068
C14 #14 N6 #5 4.192 -0.060 0.029 -0.089 0.000 3.914 0.070
C14 #14 C5 #9 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068
C14 #14 C7 #10 3.679 -0.048 0.172 -0.219 0.000 3.961 0.068
H2 #15 O12 #3 2.773 0.066 0.282 -0.216 0.000 3.280 0.036
H2 #15 N6 #5 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030
H2 #15 C4 #8 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H3 #16 S1 #1 3.767 -0.047 0.061 -0.107 3.518 3.841 0.047
H3 #16 C5 #9 3.515 -0.028 0.038 -0.065 4.593 3.599 0.028
H3 #16 C11 #13 2.984 0.083 0.272 -0.190 0.000 3.599 0.028
H3 #16 H2 #15 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H4 #17 S1 #1 4.142 -0.040 0.018 -0.058 4.271 3.841 0.047
H4 #17 N6 #5 3.427 -0.028 0.049 -0.077 -4.439 3.563 0.030
H4 #17 C2 #6 3.500 -0.027 0.040 -0.067 3.491 3.599 0.028
H4 #17 C10 #12 2.727 0.382 0.721 -0.339 0.000 3.599 0.028
H4 #17 H3 #16 2.383 0.121 0.301 -0.180 2.303 2.970 0.022
H5 #18 S1 #1 3.013 0.388 0.845 -0.457 0.000 3.841 0.047
H5 #18 O8 #2 3.285 -0.035 0.041 -0.076 0.000 3.325 0.035
H5 #18 O12 #3 2.846 0.026 0.208 -0.182 0.000 3.280 0.036
H5 #18 C2 #6 3.702 -0.027 0.020 -0.047 0.000 3.599 0.028
H5 #18 C3 #7 3.174 0.059 0.215 -0.157 0.000 3.793 0.025
H5 #18 C7 #10 3.033 0.069 0.247 -0.177 0.000 3.633 0.027
H5 #18 C9 #11 2.719 0.397 0.742 -0.345 0.000 3.599 0.028
H5 #18 H4 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H9 #19 N6 #5 3.055 0.035 0.197 -0.162 0.000 3.563 0.030
H9 #19 C5 #9 2.671 0.501 0.888 -0.387 0.000 3.599 0.028
H9 #19 C7 #10 2.849 0.226 0.492 -0.266 0.000 3.633 0.027
H9 #19 H5 #18 2.494 0.047 0.181 -0.134 0.000 2.970 0.022
H101 #20 O8 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H101 #20 N6 #5 3.401 -0.027 0.054 -0.081 0.000 3.563 0.030
H101 #20 C4 #8 2.775 0.525 0.896 -0.371 0.000 3.793 0.025
H101 #20 C7 #10 3.890 -0.024 0.011 -0.035 0.000 3.633 0.027
H101 #20 C14 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H101 #20 H4 #17 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H101 #20 H5 #18 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H101 #20 H9 #19 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H102 #21 S1 #1 4.316 -0.034 0.010 -0.044 0.000 3.841 0.047
H102 #21 O8 #2 2.655 0.217 0.521 -0.304 0.000 3.325 0.035
H102 #21 N6 #5 2.778 0.268 0.567 -0.299 0.000 3.563 0.030
H102 #21 C3 #7 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025
H102 #21 C4 #8 2.676 0.799 1.267 -0.468 0.000 3.793 0.025
H102 #21 C7 #10 3.041 0.065 0.240 -0.175 0.000 3.633 0.027
H102 #21 C14 #14 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H102 #21 H4 #17 2.926 -0.021 0.026 -0.048 0.000 2.970 0.022
H102 #21 H5 #18 3.063 -0.021 0.015 -0.035 0.000 2.970 0.022
H102 #21 H9 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H111 #22 S1 #1 3.016 0.383 0.837 -0.454 0.000 3.841 0.047
H111 #22 O13 #4 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036
H111 #22 N6 #5 2.910 0.121 0.342 -0.221 0.000 3.563 0.030
H111 #22 C3 #7 2.801 0.467 0.816 -0.350 0.000 3.793 0.025
H111 #22 C4 #8 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H111 #22 C5 #9 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028
H111 #22 C7 #10 3.343 -0.016 0.078 -0.094 0.000 3.633 0.027
H111 #22 H2 #15 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H112 #23 S1 #1 3.757 -0.047 0.063 -0.109 0.000 3.841 0.047
H112 #23 C3 #7 2.766 0.544 0.923 -0.379 0.000 3.793 0.025
H112 #23 C4 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H112 #23 H2 #15 2.502 0.043 0.175 -0.131 0.000 2.970 0.022
H112 #23 H3 #16 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H113 #24 S1 #1 2.933 0.579 1.122 -0.544 0.000 3.841 0.047
H113 #24 N6 #5 3.711 -0.028 0.018 -0.046 0.000 3.563 0.030
H113 #24 C3 #7 3.466 -0.012 0.076 -0.088 0.000 3.793 0.025
H113 #24 H2 #15 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H141 #25 O8 #2 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035
H141 #25 C10 #12 2.781 0.289 0.588 -0.299 0.000 3.599 0.028
H141 #25 H9 #19 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H141 #25 H101 #20 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H141 #25 H102 #21 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022
H142 #26 O8 #2 2.631 0.252 0.575 -0.323 0.000 3.325 0.035
H142 #26 C10 #12 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H142 #26 H9 #19 2.469 0.060 0.203 -0.143 0.000 2.970 0.022
H143 #27 O8 #2 2.650 0.223 0.531 -0.308 0.000 3.325 0.035
H143 #27 C7 #10 3.872 -0.024 0.012 -0.036 0.000 3.633 0.027
H143 #27 C10 #12 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H143 #27 H9 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H143 #27 H101 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H143 #27 H102 #21 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY 981051407
New Structure Name/Conformational Index: CIZJAW
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI SI3 #2 SI SI20 #3 SI SI40 #4 SI
CL2 #5 CL CL4 #6 CL C2 #7 CR4R C4 #8 CR4R
C11 #9 CR C12 #10 CR C21 #11 CR C22 #12 CR
C23 #13 CR C31 #14 CR C32 #15 CR C41 #16 CR
C42 #17 CR C43 #18 CR H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC
H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC
H27 #45 HC H28 #46 HC H29 #47 HC H30 #48 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 SI3 #2 19 SI20 #3 19 SI40 #4 19
CL2 #5 12 CL4 #6 12 C2 #7 20 C4 #8 20
C11 #9 1 C12 #10 1 C21 #11 1 C22 #12 1
C23 #13 1 C31 #14 1 C32 #15 1 C41 #16 1
C42 #17 1 C43 #18 1 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5
H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5
H27 #45 5 H28 #46 5 H29 #47 5 H30 #48 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 SI3 #2 0.000 SI20 #3 0.000 SI40 #4 0.000
CL2 #5 0.000 CL4 #6 0.000 C2 #7 0.000 C4 #8 0.000
C11 #9 0.000 C12 #10 0.000 C21 #11 0.000 C22 #12 0.000
C23 #13 0.000 C31 #14 0.000 C32 #15 0.000 C41 #16 0.000
C42 #17 0.000 C43 #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.387 SI3 #2 0.387 SI20 #3 0.354 SI40 #4 0.354
CL2 #5 -0.290 CL4 #6 -0.290 C2 #7 -0.049 C4 #8 -0.049
C11 #9 -0.081 C12 #10 -0.081 C21 #11 -0.081 C22 #12 -0.081
C23 #13 -0.081 C31 #14 -0.081 C32 #15 -0.081 C41 #16 -0.081
C42 #17 -0.081 C43 #18 -0.081 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.48411
Bond Stretching 2.09557
Angle Bending 7.83024
Out-of-Plane Bending 0.00000
Stretch-Bend -2.26272
Bond Torsion
Rotatable Bonds 0.24556
Ring Bonds 4.00763
Total Torsion 4.25318
Nonbonded
vdW Repulsion 45.70117
vdW Attraction -46.28066
Net vdW -0.57949
Electrostatic -3.85268
RMS gradient = 2.05E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288
SI1 #1 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288
SI1 #1 C11 #9 19 1 0 1.845 1.830 0.015 0.044 2.866
SI1 #1 C12 #10 19 1 0 1.836 1.830 0.006 0.006 2.866
SI3 #2 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288
SI3 #2 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288
SI3 #2 C31 #14 19 1 0 1.845 1.830 0.015 0.044 2.866
SI3 #2 C32 #15 19 1 0 1.836 1.830 0.006 0.006 2.866
SI20 #3 C2 #7 19 20 0 1.918 1.900 0.018 0.050 2.288
SI20 #3 C21 #11 19 1 0 1.871 1.830 0.041 0.316 2.866
SI20 #3 C22 #12 19 1 0 1.865 1.830 0.035 0.236 2.866
SI20 #3 C23 #13 19 1 0 1.871 1.830 0.041 0.317 2.866
SI40 #4 C4 #8 19 20 0 1.918 1.900 0.018 0.050 2.288
SI40 #4 C41 #16 19 1 0 1.865 1.830 0.035 0.237 2.866
SI40 #4 C42 #17 19 1 0 1.871 1.830 0.041 0.317 2.866
SI40 #4 C43 #18 19 1 0 1.871 1.830 0.041 0.317 2.866
CL2 #5 C2 #7 12 20 0 1.769 1.751 0.018 0.063 2.859
CL4 #6 C4 #8 12 20 0 1.769 1.751 0.018 0.063 2.859
C11 #9 H1 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #9 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #9 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #10 H4 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #10 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #10 H6 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C21 #11 H7 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C21 #11 H8 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C21 #11 H9 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #12 H10 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C22 #12 H11 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C22 #12 H12 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766
C23 #13 H13 #31 1 5 0 1.094 1.093 0.001 0.001 4.766
C23 #13 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C23 #13 H15 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C31 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #14 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #14 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766
C32 #15 H19 #37 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #15 H21 #39 1 5 0 1.093 1.093 0.000 0.000 4.766
C41 #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #16 H23 #41 1 5 0 1.092 1.093 -0.001 0.000 4.766
C41 #16 H24 #42 1 5 0 1.092 1.093 -0.001 0.000 4.766
C42 #17 H25 #43 1 5 0 1.094 1.093 0.001 0.000 4.766
C42 #17 H26 #44 1 5 0 1.094 1.093 0.001 0.001 4.766
C42 #17 H27 #45 1 5 0 1.094 1.093 0.001 0.000 4.766
C43 #18 H28 #46 1 5 0 1.094 1.093 0.001 0.001 4.766
C43 #18 H29 #47 1 5 0 1.094 1.093 0.001 0.000 4.766
C43 #18 H30 #48 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.0956
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 SI1 #1 C4 20 19 20 4 90.909 89.931 0.978 0.017 0.802
C2 SI1 #1 C11 20 19 1 0 112.072 108.828 3.244 0.148 0.656
C2 SI1 #1 C12 20 19 1 0 115.283 108.828 6.455 0.572 0.656
C4 SI1 #1 C11 20 19 1 0 112.072 108.828 3.244 0.148 0.656
C4 SI1 #1 C12 20 19 1 0 115.286 108.828 6.458 0.573 0.656
C11 SI1 #1 C12 1 19 1 0 110.101 113.339 -3.238 0.145 0.616
C2 SI3 #2 C4 20 19 20 4 90.912 89.931 0.981 0.017 0.802
C2 SI3 #2 C31 20 19 1 0 112.075 108.828 3.247 0.148 0.656
C2 SI3 #2 C32 20 19 1 0 115.284 108.828 6.456 0.572 0.656
C4 SI3 #2 C31 20 19 1 0 112.072 108.828 3.244 0.148 0.656
C4 SI3 #2 C32 20 19 1 0 115.282 108.828 6.454 0.572 0.656
C31 SI3 #2 C32 1 19 1 0 110.099 113.339 -3.240 0.145 0.616
C2 SI20 #3 C21 20 19 1 0 108.880 108.828 0.052 0.000 0.656
C2 SI20 #3 C22 20 19 1 0 111.872 108.828 3.044 0.130 0.656
C2 SI20 #3 C23 20 19 1 0 108.882 108.828 0.054 0.000 0.656
C21 SI20 #3 C22 1 19 1 0 108.454 113.339 -4.885 0.333 0.616
C21 SI20 #3 C23 1 19 1 0 110.299 113.339 -3.040 0.127 0.616
C22 SI20 #3 C23 1 19 1 0 108.453 113.339 -4.886 0.333 0.616
C4 SI40 #4 C41 20 19 1 0 111.871 108.828 3.043 0.130 0.656
C4 SI40 #4 C42 20 19 1 0 108.881 108.828 0.053 0.000 0.656
C4 SI40 #4 C43 20 19 1 0 108.882 108.828 0.054 0.000 0.656
C41 SI40 #4 C42 1 19 1 0 108.452 113.339 -4.887 0.333 0.616
C41 SI40 #4 C43 1 19 1 0 108.454 113.339 -4.885 0.333 0.616
C42 SI40 #4 C43 1 19 1 0 110.298 113.339 -3.041 0.128 0.616
SI1 C2 #7 SI3 19 20 19 4 87.102 88.477 -1.375 0.039 0.921
SI1 C2 #7 SI20 19 20 19 0 125.234 122.298 2.936 0.105 0.567
SI1 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973
SI3 C2 #7 SI20 19 20 19 0 125.231 122.298 2.933 0.105 0.567
SI3 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973
SI20 C2 #7 CL2 19 20 12 0 103.615 105.821 -2.206 0.105 0.973
SI1 C4 #8 SI3 19 20 19 4 87.104 88.477 -1.373 0.038 0.921
SI1 C4 #8 SI40 19 20 19 0 125.231 122.298 2.933 0.105 0.567
SI1 C4 #8 CL4 19 20 12 0 106.891 105.821 1.070 0.024 0.973
SI3 C4 #8 SI40 19 20 19 0 125.236 122.298 2.938 0.105 0.567
SI3 C4 #8 CL4 19 20 12 0 106.895 105.821 1.074 0.024 0.973
SI40 C4 #8 CL4 19 20 12 0 103.612 105.821 -2.209 0.106 0.973
SI1 C11 #9 H1 19 1 5 0 110.927 113.195 -2.268 0.052 0.450
SI1 C11 #9 H2 19 1 5 0 110.925 113.195 -2.270 0.052 0.450
SI1 C11 #9 H3 19 1 5 0 112.744 113.195 -0.451 0.002 0.450
H1 C11 #9 H2 5 1 5 0 106.831 108.836 -2.005 0.046 0.516
H1 C11 #9 H3 5 1 5 0 107.572 108.836 -1.264 0.018 0.516
H2 C11 #9 H3 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
SI1 C12 #10 H4 19 1 5 0 110.852 113.195 -2.343 0.055 0.450
SI1 C12 #10 H5 19 1 5 0 110.850 113.195 -2.345 0.055 0.450
SI1 C12 #10 H6 19 1 5 0 113.743 113.195 0.548 0.003 0.450
H4 C12 #10 H5 5 1 5 0 107.087 108.836 -1.749 0.035 0.516
H4 C12 #10 H6 5 1 5 0 106.995 108.836 -1.841 0.039 0.516
H5 C12 #10 H6 5 1 5 0 106.987 108.836 -1.849 0.039 0.516
SI20 C21 #11 H7 19 1 5 0 110.426 113.195 -2.769 0.077 0.450
SI20 C21 #11 H8 19 1 5 0 111.511 113.195 -1.684 0.028 0.450
SI20 C21 #11 H9 19 1 5 0 110.936 113.195 -2.259 0.051 0.450
H7 C21 #11 H8 5 1 5 0 107.748 108.836 -1.088 0.013 0.516
H7 C21 #11 H9 5 1 5 0 107.907 108.836 -0.929 0.010 0.516
H8 C21 #11 H9 5 1 5 0 108.175 108.836 -0.661 0.005 0.516
SI20 C22 #12 H10 19 1 5 0 111.898 113.195 -1.297 0.017 0.450
SI20 C22 #12 H11 19 1 5 0 109.956 113.195 -3.239 0.106 0.450
SI20 C22 #12 H12 19 1 5 0 111.896 113.195 -1.299 0.017 0.450
H10 C22 #12 H11 5 1 5 0 107.196 108.836 -1.640 0.031 0.516
H10 C22 #12 H12 5 1 5 0 108.475 108.836 -0.361 0.001 0.516
H11 C22 #12 H12 5 1 5 0 107.199 108.836 -1.637 0.031 0.516
SI20 C23 #13 H13 19 1 5 0 110.428 113.195 -2.767 0.077 0.450
SI20 C23 #13 H14 19 1 5 0 110.929 113.195 -2.266 0.051 0.450
SI20 C23 #13 H15 19 1 5 0 111.509 113.195 -1.686 0.028 0.450
H13 C23 #13 H14 5 1 5 0 107.909 108.836 -0.927 0.010 0.516
H13 C23 #13 H15 5 1 5 0 107.752 108.836 -1.084 0.013 0.516
H14 C23 #13 H15 5 1 5 0 108.176 108.836 -0.660 0.005 0.516
SI3 C31 #14 H16 19 1 5 0 110.929 113.195 -2.266 0.051 0.450
SI3 C31 #14 H17 19 1 5 0 110.928 113.195 -2.267 0.051 0.450
SI3 C31 #14 H18 19 1 5 0 112.742 113.195 -0.453 0.002 0.450
H16 C31 #14 H17 5 1 5 0 106.832 108.836 -2.004 0.046 0.516
H16 C31 #14 H18 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
H17 C31 #14 H18 5 1 5 0 107.573 108.836 -1.263 0.018 0.516
SI3 C32 #15 H19 19 1 5 0 110.848 113.195 -2.347 0.055 0.450
SI3 C32 #15 H20 19 1 5 0 110.847 113.195 -2.348 0.055 0.450
SI3 C32 #15 H21 19 1 5 0 113.745 113.195 0.550 0.003 0.450
H19 C32 #15 H20 5 1 5 0 107.087 108.836 -1.749 0.035 0.516
H19 C32 #15 H21 5 1 5 0 106.993 108.836 -1.843 0.039 0.516
H20 C32 #15 H21 5 1 5 0 106.995 108.836 -1.841 0.039 0.516
SI40 C41 #16 H22 19 1 5 0 109.959 113.195 -3.236 0.106 0.450
SI40 C41 #16 H23 19 1 5 0 111.890 113.195 -1.305 0.017 0.450
SI40 C41 #16 H24 19 1 5 0 111.894 113.195 -1.301 0.017 0.450
H22 C41 #16 H23 5 1 5 0 107.198 108.836 -1.638 0.031 0.516
H22 C41 #16 H24 5 1 5 0 107.199 108.836 -1.637 0.031 0.516
H23 C41 #16 H24 5 1 5 0 108.480 108.836 -0.356 0.001 0.516
SI40 C42 #17 H25 19 1 5 0 111.511 113.195 -1.684 0.028 0.450
SI40 C42 #17 H26 19 1 5 0 110.424 113.195 -2.771 0.077 0.450
SI40 C42 #17 H27 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
H25 C42 #17 H26 5 1 5 0 107.751 108.836 -1.085 0.013 0.516
H25 C42 #17 H27 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H26 C42 #17 H27 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
SI40 C43 #18 H28 19 1 5 0 110.428 113.195 -2.767 0.077 0.450
SI40 C43 #18 H29 19 1 5 0 111.508 113.195 -1.687 0.028 0.450
SI40 C43 #18 H30 19 1 5 0 110.934 113.195 -2.261 0.051 0.450
H28 C43 #18 H29 5 1 5 0 107.751 108.836 -1.085 0.013 0.516
H28 C43 #18 H30 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H29 C43 #18 H30 5 1 5 0 108.179 108.836 -0.657 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8302
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 SI1 #1 C4 20 19 20 4 90.909 0.978 0.004 0.003 0.300
C4 SI1 #1 C2 20 19 20 4 90.909 0.978 0.004 0.003 0.300
C2 SI1 #1 C11 20 19 1 0 112.072 3.244 0.004 0.010 0.300
C11 SI1 #1 C2 1 19 20 0 112.072 3.244 0.015 0.036 0.300
C2 SI1 #1 C12 20 19 1 0 115.283 6.455 0.004 0.021 0.300
C12 SI1 #1 C2 1 19 20 0 115.283 6.455 0.006 0.027 0.300
C4 SI1 #1 C11 20 19 1 0 112.072 3.244 0.004 0.010 0.300
C11 SI1 #1 C4 1 19 20 0 112.072 3.244 0.015 0.036 0.300
C4 SI1 #1 C12 20 19 1 0 115.286 6.458 0.004 0.020 0.300
C12 SI1 #1 C4 1 19 20 0 115.286 6.458 0.006 0.027 0.300
C11 SI1 #1 C12 1 19 1 0 110.101 -3.238 0.015 -0.036 0.300
C12 SI1 #1 C11 1 19 1 0 110.101 -3.238 0.006 -0.014 0.300
C2 SI3 #2 C4 20 19 20 4 90.912 0.981 0.004 0.003 0.300
C4 SI3 #2 C2 20 19 20 4 90.912 0.981 0.004 0.003 0.300
C2 SI3 #2 C31 20 19 1 0 112.075 3.247 0.004 0.010 0.300
C31 SI3 #2 C2 1 19 20 0 112.075 3.247 0.015 0.036 0.300
C2 SI3 #2 C32 20 19 1 0 115.284 6.456 0.004 0.020 0.300
C32 SI3 #2 C2 1 19 20 0 115.284 6.456 0.006 0.027 0.300
C4 SI3 #2 C31 20 19 1 0 112.072 3.244 0.004 0.010 0.300
C31 SI3 #2 C4 1 19 20 0 112.072 3.244 0.015 0.036 0.300
C4 SI3 #2 C32 20 19 1 0 115.282 6.454 0.004 0.020 0.300
C32 SI3 #2 C4 1 19 20 0 115.282 6.454 0.006 0.027 0.300
C31 SI3 #2 C32 1 19 1 0 110.099 -3.240 0.015 -0.036 0.300
C32 SI3 #2 C31 1 19 1 0 110.099 -3.240 0.006 -0.014 0.300
C2 SI20 #3 C21 20 19 1 0 108.880 0.052 0.018 0.001 0.300
C21 SI20 #3 C2 1 19 20 0 108.880 0.052 0.041 0.002 0.300
C2 SI20 #3 C22 20 19 1 0 111.872 3.044 0.018 0.041 0.300
C22 SI20 #3 C2 1 19 20 0 111.872 3.044 0.035 0.080 0.300
C2 SI20 #3 C23 20 19 1 0 108.882 0.054 0.018 0.001 0.300
C23 SI20 #3 C2 1 19 20 0 108.882 0.054 0.041 0.002 0.300
C21 SI20 #3 C22 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300
C22 SI20 #3 C21 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300
C21 SI20 #3 C23 1 19 1 0 110.299 -3.040 0.041 -0.093 0.300
C23 SI20 #3 C21 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300
C22 SI20 #3 C23 1 19 1 0 108.453 -4.886 0.035 -0.129 0.300
C23 SI20 #3 C22 1 19 1 0 108.453 -4.886 0.041 -0.150 0.300
C4 SI40 #4 C41 20 19 1 0 111.871 3.043 0.018 0.041 0.300
C41 SI40 #4 C4 1 19 20 0 111.871 3.043 0.035 0.080 0.300
C4 SI40 #4 C42 20 19 1 0 108.881 0.053 0.018 0.001 0.300
C42 SI40 #4 C4 1 19 20 0 108.881 0.053 0.041 0.002 0.300
C4 SI40 #4 C43 20 19 1 0 108.882 0.054 0.018 0.001 0.300
C43 SI40 #4 C4 1 19 20 0 108.882 0.054 0.041 0.002 0.300
C41 SI40 #4 C42 1 19 1 0 108.452 -4.887 0.035 -0.129 0.300
C42 SI40 #4 C41 1 19 1 0 108.452 -4.887 0.041 -0.150 0.300
C41 SI40 #4 C43 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300
C43 SI40 #4 C41 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300
C42 SI40 #4 C43 1 19 1 0 110.298 -3.041 0.041 -0.094 0.300
C43 SI40 #4 C42 1 19 1 0 110.298 -3.041 0.041 -0.094 0.300
SI1 C2 #7 SI3 19 20 19 4 87.102 -1.375 0.004 -0.007 0.500
SI3 C2 #7 SI1 19 20 19 4 87.102 -1.375 0.004 -0.007 0.500
SI1 C2 #7 SI20 19 20 19 0 125.234 2.936 0.004 0.016 0.500
SI20 C2 #7 SI1 19 20 19 0 125.234 2.936 0.018 0.065 0.500
SI1 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500
CL2 C2 #7 SI1 12 20 19 0 106.893 1.072 0.018 0.024 0.500
SI3 C2 #7 SI20 19 20 19 0 125.231 2.933 0.004 0.015 0.500
SI20 C2 #7 SI3 19 20 19 0 125.231 2.933 0.018 0.065 0.500
SI3 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500
CL2 C2 #7 SI3 12 20 19 0 106.893 1.072 0.018 0.024 0.500
SI20 C2 #7 CL2 19 20 12 0 103.615 -2.206 0.018 -0.049 0.500
CL2 C2 #7 SI20 12 20 19 0 103.615 -2.206 0.018 -0.049 0.500
SI1 C4 #8 SI3 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500
SI3 C4 #8 SI1 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500
SI1 C4 #8 SI40 19 20 19 0 125.231 2.933 0.004 0.015 0.500
SI40 C4 #8 SI1 19 20 19 0 125.231 2.933 0.018 0.065 0.500
SI1 C4 #8 CL4 19 20 12 0 106.891 1.070 0.004 0.006 0.500
CL4 C4 #8 SI1 12 20 19 0 106.891 1.070 0.018 0.024 0.500
SI3 C4 #8 SI40 19 20 19 0 125.236 2.938 0.004 0.015 0.500
SI40 C4 #8 SI3 19 20 19 0 125.236 2.938 0.018 0.065 0.500
SI3 C4 #8 CL4 19 20 12 0 106.895 1.074 0.004 0.006 0.500
CL4 C4 #8 SI3 12 20 19 0 106.895 1.074 0.018 0.024 0.500
SI40 C4 #8 CL4 19 20 12 0 103.612 -2.209 0.018 -0.049 0.500
CL4 C4 #8 SI40 12 20 19 0 103.612 -2.209 0.018 -0.050 0.500
SI1 C11 #9 H1 19 1 5 0 110.927 -2.268 0.015 -0.030 0.350
H1 C11 #9 SI1 5 1 19 0 110.927 -2.268 0.002 0.000 0.050
SI1 C11 #9 H2 19 1 5 0 110.925 -2.270 0.015 -0.030 0.350
H2 C11 #9 SI1 5 1 19 0 110.925 -2.270 0.002 0.000 0.050
SI1 C11 #9 H3 19 1 5 0 112.744 -0.451 0.015 -0.006 0.350
H3 C11 #9 SI1 5 1 19 0 112.744 -0.451 0.000 0.000 0.050
H1 C11 #9 H2 5 1 5 0 106.831 -2.005 0.002 -0.001 0.115
H2 C11 #9 H1 5 1 5 0 106.831 -2.005 0.002 -0.001 0.115
H1 C11 #9 H3 5 1 5 0 107.572 -1.264 0.002 -0.001 0.115
H3 C11 #9 H1 5 1 5 0 107.572 -1.264 0.000 0.000 0.115
H2 C11 #9 H3 5 1 5 0 107.578 -1.258 0.002 -0.001 0.115
H3 C11 #9 H2 5 1 5 0 107.578 -1.258 0.000 0.000 0.115
SI1 C12 #10 H4 19 1 5 0 110.852 -2.343 0.006 -0.011 0.350
H4 C12 #10 SI1 5 1 19 0 110.852 -2.343 0.002 -0.001 0.050
SI1 C12 #10 H5 19 1 5 0 110.850 -2.345 0.006 -0.011 0.350
H5 C12 #10 SI1 5 1 19 0 110.850 -2.345 0.002 -0.001 0.050
SI1 C12 #10 H6 19 1 5 0 113.743 0.548 0.006 0.003 0.350
H6 C12 #10 SI1 5 1 19 0 113.743 0.548 0.001 0.000 0.050
H4 C12 #10 H5 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H5 C12 #10 H4 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H4 C12 #10 H6 5 1 5 0 106.995 -1.841 0.002 -0.001 0.115
H6 C12 #10 H4 5 1 5 0 106.995 -1.841 0.001 0.000 0.115
H5 C12 #10 H6 5 1 5 0 106.987 -1.849 0.002 -0.001 0.115
H6 C12 #10 H5 5 1 5 0 106.987 -1.849 0.001 0.000 0.115
SI20 C21 #11 H7 19 1 5 0 110.426 -2.769 0.041 -0.099 0.350
H7 C21 #11 SI20 5 1 19 0 110.426 -2.769 0.001 0.000 0.050
SI20 C21 #11 H8 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350
H8 C21 #11 SI20 5 1 19 0 111.511 -1.684 0.001 0.000 0.050
SI20 C21 #11 H9 19 1 5 0 110.936 -2.259 0.041 -0.081 0.350
H9 C21 #11 SI20 5 1 19 0 110.936 -2.259 0.001 0.000 0.050
H7 C21 #11 H8 5 1 5 0 107.748 -1.088 0.001 0.000 0.115
H8 C21 #11 H7 5 1 5 0 107.748 -1.088 0.001 0.000 0.115
H7 C21 #11 H9 5 1 5 0 107.907 -0.929 0.001 0.000 0.115
H9 C21 #11 H7 5 1 5 0 107.907 -0.929 0.001 0.000 0.115
H8 C21 #11 H9 5 1 5 0 108.175 -0.661 0.001 0.000 0.115
H9 C21 #11 H8 5 1 5 0 108.175 -0.661 0.001 0.000 0.115
SI20 C22 #12 H10 19 1 5 0 111.898 -1.297 0.035 -0.040 0.350
H10 C22 #12 SI20 5 1 19 0 111.898 -1.297 -0.001 0.000 0.050
SI20 C22 #12 H11 19 1 5 0 109.956 -3.239 0.035 -0.100 0.350
H11 C22 #12 SI20 5 1 19 0 109.956 -3.239 0.002 -0.001 0.050
SI20 C22 #12 H12 19 1 5 0 111.896 -1.299 0.035 -0.040 0.350
H12 C22 #12 SI20 5 1 19 0 111.896 -1.299 -0.001 0.000 0.050
H10 C22 #12 H11 5 1 5 0 107.196 -1.640 -0.001 0.000 0.115
H11 C22 #12 H10 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115
H10 C22 #12 H12 5 1 5 0 108.475 -0.361 -0.001 0.000 0.115
H12 C22 #12 H10 5 1 5 0 108.475 -0.361 -0.001 0.000 0.115
H11 C22 #12 H12 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115
H12 C22 #12 H11 5 1 5 0 107.199 -1.637 -0.001 0.000 0.115
SI20 C23 #13 H13 19 1 5 0 110.428 -2.767 0.041 -0.099 0.350
H13 C23 #13 SI20 5 1 19 0 110.428 -2.767 0.001 0.000 0.050
SI20 C23 #13 H14 19 1 5 0 110.929 -2.266 0.041 -0.081 0.350
H14 C23 #13 SI20 5 1 19 0 110.929 -2.266 0.001 0.000 0.050
SI20 C23 #13 H15 19 1 5 0 111.509 -1.686 0.041 -0.061 0.350
H15 C23 #13 SI20 5 1 19 0 111.509 -1.686 0.001 0.000 0.050
H13 C23 #13 H14 5 1 5 0 107.909 -0.927 0.001 0.000 0.115
H14 C23 #13 H13 5 1 5 0 107.909 -0.927 0.001 0.000 0.115
H13 C23 #13 H15 5 1 5 0 107.752 -1.084 0.001 0.000 0.115
H15 C23 #13 H13 5 1 5 0 107.752 -1.084 0.001 0.000 0.115
H14 C23 #13 H15 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
H15 C23 #13 H14 5 1 5 0 108.176 -0.660 0.001 0.000 0.115
SI3 C31 #14 H16 19 1 5 0 110.929 -2.266 0.015 -0.030 0.350
H16 C31 #14 SI3 5 1 19 0 110.929 -2.266 0.002 0.000 0.050
SI3 C31 #14 H17 19 1 5 0 110.928 -2.267 0.015 -0.030 0.350
H17 C31 #14 SI3 5 1 19 0 110.928 -2.267 0.002 0.000 0.050
SI3 C31 #14 H18 19 1 5 0 112.742 -0.453 0.015 -0.006 0.350
H18 C31 #14 SI3 5 1 19 0 112.742 -0.453 0.000 0.000 0.050
H16 C31 #14 H17 5 1 5 0 106.832 -2.004 0.002 -0.001 0.115
H17 C31 #14 H16 5 1 5 0 106.832 -2.004 0.002 -0.001 0.115
H16 C31 #14 H18 5 1 5 0 107.573 -1.263 0.002 -0.001 0.115
H18 C31 #14 H16 5 1 5 0 107.573 -1.263 0.000 0.000 0.115
H17 C31 #14 H18 5 1 5 0 107.573 -1.263 0.002 -0.001 0.115
H18 C31 #14 H17 5 1 5 0 107.573 -1.263 0.000 0.000 0.115
SI3 C32 #15 H19 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350
H19 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050
SI3 C32 #15 H20 19 1 5 0 110.847 -2.348 0.006 -0.012 0.350
H20 C32 #15 SI3 5 1 19 0 110.847 -2.348 0.002 -0.001 0.050
SI3 C32 #15 H21 19 1 5 0 113.745 0.550 0.006 0.003 0.350
H21 C32 #15 SI3 5 1 19 0 113.745 0.550 0.000 0.000 0.050
H19 C32 #15 H20 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H20 C32 #15 H19 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115
H19 C32 #15 H21 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115
H21 C32 #15 H19 5 1 5 0 106.993 -1.843 0.000 0.000 0.115
H20 C32 #15 H21 5 1 5 0 106.995 -1.841 0.002 -0.001 0.115
H21 C32 #15 H20 5 1 5 0 106.995 -1.841 0.000 0.000 0.115
SI40 C41 #16 H22 19 1 5 0 109.959 -3.236 0.035 -0.100 0.350
H22 C41 #16 SI40 5 1 19 0 109.959 -3.236 0.002 -0.001 0.050
SI40 C41 #16 H23 19 1 5 0 111.890 -1.305 0.035 -0.040 0.350
H23 C41 #16 SI40 5 1 19 0 111.890 -1.305 -0.001 0.000 0.050
SI40 C41 #16 H24 19 1 5 0 111.894 -1.301 0.035 -0.040 0.350
H24 C41 #16 SI40 5 1 19 0 111.894 -1.301 -0.001 0.000 0.050
H22 C41 #16 H23 5 1 5 0 107.198 -1.638 0.002 -0.001 0.115
H23 C41 #16 H22 5 1 5 0 107.198 -1.638 -0.001 0.000 0.115
H22 C41 #16 H24 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115
H24 C41 #16 H22 5 1 5 0 107.199 -1.637 -0.001 0.000 0.115
H23 C41 #16 H24 5 1 5 0 108.480 -0.356 -0.001 0.000 0.115
H24 C41 #16 H23 5 1 5 0 108.480 -0.356 -0.001 0.000 0.115
SI40 C42 #17 H25 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350
H25 C42 #17 SI40 5 1 19 0 111.511 -1.684 0.001 0.000 0.050
SI40 C42 #17 H26 19 1 5 0 110.424 -2.771 0.041 -0.099 0.350
H26 C42 #17 SI40 5 1 19 0 110.424 -2.771 0.001 0.000 0.050
SI40 C42 #17 H27 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H27 C42 #17 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
H25 C42 #17 H26 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H26 C42 #17 H25 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H25 C42 #17 H27 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H27 C42 #17 H25 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H26 C42 #17 H27 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H27 C42 #17 H26 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
SI40 C43 #18 H28 19 1 5 0 110.428 -2.767 0.041 -0.099 0.350
H28 C43 #18 SI40 5 1 19 0 110.428 -2.767 0.001 0.000 0.050
SI40 C43 #18 H29 19 1 5 0 111.508 -1.687 0.041 -0.061 0.350
H29 C43 #18 SI40 5 1 19 0 111.508 -1.687 0.001 0.000 0.050
SI40 C43 #18 H30 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350
H30 C43 #18 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050
H28 C43 #18 H29 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H29 C43 #18 H28 5 1 5 0 107.751 -1.085 0.001 0.000 0.115
H28 C43 #18 H30 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H30 C43 #18 H28 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H29 C43 #18 H30 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
H30 C43 #18 H29 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.2627
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C2 #7 SI3 #2 C4 19 20 19 20 4 15.006 0.153 0.000 0.000 0.179
SI1 C2 #7 SI3 #2 C31 19 20 19 1 0 -99.325 0.131 0.000 0.000 0.179
SI1 C2 #7 SI3 #2 C32 19 20 19 1 0 133.684 0.157 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C21 19 20 19 1 0 -62.339 0.001 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C22 19 20 19 1 0 57.513 0.001 0.000 0.000 0.179
SI1 C2 #7 SI20 #3 C23 19 20 19 1 0 177.365 0.001 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C2 19 20 19 20 4 -15.006 0.153 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C31 19 20 19 1 0 99.327 0.131 0.000 0.000 0.179
SI1 C4 #8 SI3 #2 C32 19 20 19 1 0 -133.687 0.157 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C41 19 20 19 1 0 -57.516 0.001 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C42 19 20 19 1 0 62.334 0.001 0.000 0.000 0.179
SI1 C4 #8 SI40 #4 C43 19 20 19 1 0 -177.370 0.001 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C4 19 20 19 20 4 -15.006 0.153 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C11 19 20 19 1 0 99.324 0.131 0.000 0.000 0.179
SI3 C2 #7 SI1 #1 C12 19 20 19 1 0 -133.687 0.157 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C21 19 20 19 1 0 -177.366 0.001 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C22 19 20 19 1 0 -57.514 0.001 0.000 0.000 0.179
SI3 C2 #7 SI20 #3 C23 19 20 19 1 0 62.338 0.001 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C2 19 20 19 20 4 15.006 0.153 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C11 19 20 19 1 0 -99.323 0.131 0.000 0.000 0.179
SI3 C4 #8 SI1 #1 C12 19 20 19 1 0 133.685 0.157 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C41 19 20 19 1 0 57.515 0.001 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C42 19 20 19 1 0 177.366 0.001 0.000 0.000 0.179
SI3 C4 #8 SI40 #4 C43 19 20 19 1 0 -62.339 0.001 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C4 19 20 19 20 0 -147.182 0.103 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C11 19 20 19 1 0 -32.853 0.076 0.000 0.000 0.179
SI20 C2 #7 SI1 #1 C12 19 20 19 1 0 94.137 0.109 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C4 19 20 19 20 0 147.184 0.103 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C31 19 20 19 1 0 32.853 0.076 0.000 0.000 0.179
SI20 C2 #7 SI3 #2 C32 19 20 19 1 0 -94.138 0.109 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C2 19 20 19 20 0 147.188 0.103 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C11 19 20 19 1 0 32.859 0.076 0.000 0.000 0.179
SI40 C4 #8 SI1 #1 C12 19 20 19 1 0 -94.133 0.109 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C2 19 20 19 20 0 -147.185 0.103 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C31 19 20 19 1 0 -32.851 0.076 0.000 0.000 0.179
SI40 C4 #8 SI3 #2 C32 19 20 19 1 0 94.135 0.109 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C4 12 20 19 20 0 91.775 0.098 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C11 12 20 19 1 0 -153.896 0.071 0.000 0.000 0.179
CL2 C2 #7 SI1 #1 C12 12 20 19 1 0 -26.907 0.104 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C4 12 20 19 20 0 -91.775 0.098 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C31 12 20 19 1 0 153.894 0.071 0.000 0.000 0.179
CL2 C2 #7 SI3 #2 C32 12 20 19 1 0 26.903 0.104 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C21 12 20 19 1 0 60.149 0.000 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C22 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179
CL2 C2 #7 SI20 #3 C23 12 20 19 1 0 -60.147 0.000 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C2 12 20 19 20 0 -91.777 0.098 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C11 12 20 19 1 0 153.894 0.071 0.000 0.000 0.179
CL4 C4 #8 SI1 #1 C12 12 20 19 1 0 26.902 0.104 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C2 12 20 19 20 0 91.773 0.098 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C31 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179
CL4 C4 #8 SI3 #2 C32 12 20 19 1 0 -26.908 0.104 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C41 12 20 19 1 0 -179.996 0.000 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C42 12 20 19 1 0 -60.145 0.000 0.000 0.000 0.179
CL4 C4 #8 SI40 #4 C43 12 20 19 1 0 60.150 0.000 0.000 0.000 0.179
C2 SI1 #1 C11 #9 H1 20 19 1 5 0 70.446 0.011 0.000 0.000 0.150
C2 SI1 #1 C11 #9 H2 20 19 1 5 0 -170.993 0.008 0.000 0.000 0.150
C2 SI1 #1 C11 #9 H3 20 19 1 5 0 -50.269 0.010 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H4 20 19 1 5 0 172.629 0.006 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H5 20 19 1 5 0 -68.586 0.007 0.000 0.000 0.150
C2 SI1 #1 C12 #10 H6 20 19 1 5 0 52.015 0.006 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H16 20 19 1 5 0 170.987 0.008 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H17 20 19 1 5 0 -70.447 0.011 0.000 0.000 0.150
C2 SI3 #2 C31 #14 H18 20 19 1 5 0 50.270 0.010 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H19 20 19 1 5 0 68.594 0.007 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H20 20 19 1 5 0 -172.626 0.006 0.000 0.000 0.150
C2 SI3 #2 C32 #15 H21 20 19 1 5 0 -52.015 0.006 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H7 20 19 1 5 0 177.505 0.001 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H8 20 19 1 5 0 -62.732 0.001 0.000 0.000 0.150
C2 SI20 #3 C21 #11 H9 20 19 1 5 0 57.915 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H10 20 19 1 5 0 60.994 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H11 20 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
C2 SI20 #3 C22 #12 H12 20 19 1 5 0 -60.988 0.000 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H13 20 19 1 5 0 -177.503 0.001 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H14 20 19 1 5 0 -57.914 0.000 0.000 0.000 0.150
C2 SI20 #3 C23 #13 H15 20 19 1 5 0 62.730 0.001 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H1 20 19 1 5 0 170.984 0.008 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H2 20 19 1 5 0 -70.454 0.011 0.000 0.000 0.150
C4 SI1 #1 C11 #9 H3 20 19 1 5 0 50.269 0.010 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H4 20 19 1 5 0 68.593 0.007 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H5 20 19 1 5 0 -172.622 0.006 0.000 0.000 0.150
C4 SI1 #1 C12 #10 H6 20 19 1 5 0 -52.021 0.006 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H16 20 19 1 5 0 70.444 0.011 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H17 20 19 1 5 0 -170.990 0.008 0.000 0.000 0.150
C4 SI3 #2 C31 #14 H18 20 19 1 5 0 -50.273 0.010 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H19 20 19 1 5 0 172.632 0.006 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H20 20 19 1 5 0 -68.588 0.007 0.000 0.000 0.150
C4 SI3 #2 C32 #15 H21 20 19 1 5 0 52.023 0.006 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H22 20 19 1 5 0 -180.000 0.000 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H23 20 19 1 5 0 -60.992 0.000 0.000 0.000 0.150
C4 SI40 #4 C41 #16 H24 20 19 1 5 0 60.989 0.000 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H25 20 19 1 5 0 62.734 0.001 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H26 20 19 1 5 0 -177.500 0.001 0.000 0.000 0.150
C4 SI40 #4 C42 #17 H27 20 19 1 5 0 -57.918 0.000 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H28 20 19 1 5 0 177.500 0.001 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H29 20 19 1 5 0 -62.733 0.001 0.000 0.000 0.150
C4 SI40 #4 C43 #18 H30 20 19 1 5 0 57.917 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H4 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H5 1 19 1 5 0 59.394 0.000 0.000 0.000 0.150
C11 SI1 #1 C12 #10 H6 1 19 1 5 0 179.996 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H1 1 19 1 5 0 -59.283 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H2 1 19 1 5 0 59.279 0.000 0.000 0.000 0.150
C12 SI1 #1 C11 #9 H3 1 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H10 1 19 1 5 0 -178.904 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H11 1 19 1 5 0 -59.896 0.000 0.000 0.000 0.150
C21 SI20 #3 C22 #12 H12 1 19 1 5 0 59.114 0.000 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H13 1 19 1 5 0 63.082 0.001 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H14 1 19 1 5 0 -177.330 0.001 0.000 0.000 0.150
C21 SI20 #3 C23 #13 H15 1 19 1 5 0 -56.686 0.001 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H7 1 19 1 5 0 55.555 0.002 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H8 1 19 1 5 0 175.319 0.002 0.000 0.000 0.150
C22 SI20 #3 C21 #11 H9 1 19 1 5 0 -64.034 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H13 1 19 1 5 0 -55.553 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H14 1 19 1 5 0 64.036 0.002 0.000 0.000 0.150
C22 SI20 #3 C23 #13 H15 1 19 1 5 0 -175.320 0.002 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H7 1 19 1 5 0 -63.079 0.001 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H8 1 19 1 5 0 56.685 0.001 0.000 0.000 0.150
C23 SI20 #3 C21 #11 H9 1 19 1 5 0 177.332 0.001 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H10 1 19 1 5 0 -59.109 0.000 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H11 1 19 1 5 0 59.899 0.000 0.000 0.000 0.150
C23 SI20 #3 C22 #12 H12 1 19 1 5 0 178.909 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H19 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H20 1 19 1 5 0 59.390 0.000 0.000 0.000 0.150
C31 SI3 #2 C32 #15 H21 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H16 1 19 1 5 0 -59.281 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H17 1 19 1 5 0 59.285 0.000 0.000 0.000 0.150
C32 SI3 #2 C31 #14 H18 1 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H25 1 19 1 5 0 -175.317 0.002 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H26 1 19 1 5 0 -55.552 0.002 0.000 0.000 0.150
C41 SI40 #4 C42 #17 H27 1 19 1 5 0 64.030 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H28 1 19 1 5 0 55.550 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H29 1 19 1 5 0 175.317 0.002 0.000 0.000 0.150
C41 SI40 #4 C43 #18 H30 1 19 1 5 0 -64.033 0.002 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H22 1 19 1 5 0 59.898 0.000 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H23 1 19 1 5 0 178.906 0.000 0.000 0.000 0.150
C42 SI40 #4 C41 #16 H24 1 19 1 5 0 -59.113 0.000 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H28 1 19 1 5 0 -63.082 0.001 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H29 1 19 1 5 0 56.684 0.001 0.000 0.000 0.150
C42 SI40 #4 C43 #18 H30 1 19 1 5 0 177.334 0.001 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H22 1 19 1 5 0 -59.895 0.000 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H23 1 19 1 5 0 59.113 0.000 0.000 0.000 0.150
C43 SI40 #4 C41 #16 H24 1 19 1 5 0 -178.907 0.000 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H25 1 19 1 5 0 -56.683 0.001 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H26 1 19 1 5 0 63.082 0.001 0.000 0.000 0.150
C43 SI40 #4 C42 #17 H27 1 19 1 5 0 -177.336 0.001 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = 4.2532
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-4.187 -0.579 45.701 -46.281 -3.853 0.246
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
SI40 #4 SI20 #3 6.138 -0.093 0.011 -0.104 6.744 4.835 0.251
CL2 #5 SI40 #4 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229
CL4 #6 SI20 #3 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229
CL4 #6 CL2 #5 3.520 0.277 1.740 -1.463 7.822 4.089 0.276
C2 #7 SI40 #4 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107
C2 #7 CL4 #6 3.561 0.010 0.605 -0.595 0.980 4.017 0.136
C4 #8 SI20 #3 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107
C4 #8 CL2 #5 3.561 0.010 0.605 -0.595 0.980 4.017 0.136
C11 #9 SI3 #2 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107
C11 #9 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C11 #9 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C11 #9 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C11 #9 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C12 #10 SI3 #2 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107
C12 #10 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C12 #10 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C12 #10 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C12 #10 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C21 #11 SI1 #1 4.014 -0.012 0.431 -0.444 -1.909 4.490 0.107
C21 #11 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C21 #11 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C21 #11 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C21 #11 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C22 #12 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C22 #12 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C22 #12 CL2 #5 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136
C22 #12 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C23 #13 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C23 #13 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C23 #13 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C31 #14 SI1 #1 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107
C31 #14 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C31 #14 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107
C31 #14 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C31 #14 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136
C31 #14 C11 #9 3.981 -0.067 0.059 -0.126 0.534 3.938 0.068
C31 #14 C22 #12 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C31 #14 C23 #13 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C32 #15 SI1 #1 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107
C32 #15 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C32 #15 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107
C32 #15 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C32 #15 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136
C32 #15 C23 #13 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C41 #16 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C41 #16 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107
C41 #16 CL4 #6 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136
C41 #16 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C41 #16 C31 #14 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068
C42 #17 SI1 #1 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107
C42 #17 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C42 #17 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C42 #17 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C42 #17 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
C43 #18 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107
C43 #18 SI3 #2 4.014 -0.013 0.431 -0.444 -1.909 4.490 0.107
C43 #18 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136
C43 #18 C31 #14 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068
C43 #18 C32 #15 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068
H1 #19 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H1 #19 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H1 #19 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H1 #19 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H1 #19 C21 #11 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H1 #19 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H2 #20 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H2 #20 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H2 #20 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H2 #20 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H2 #20 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H2 #20 C42 #17 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H3 #21 SI3 #2 3.535 0.113 0.347 -0.235 0.000 4.290 0.033
H3 #21 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H3 #21 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H3 #21 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #21 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #21 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H3 #21 C31 #14 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H3 #21 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H4 #22 SI40 #4 4.327 -0.033 0.030 -0.063 0.000 4.290 0.033
H4 #22 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H4 #22 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H4 #22 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H4 #22 C42 #17 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H4 #22 H2 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H5 #23 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H5 #23 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H5 #23 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H5 #23 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H5 #23 C21 #11 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H5 #23 H1 #19 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H6 #24 SI3 #2 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033
H6 #24 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H6 #24 CL4 #6 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H6 #24 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H6 #24 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H7 #25 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H7 #25 C23 #13 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H8 #26 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H8 #26 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H8 #26 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H8 #26 C23 #13 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H9 #27 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H9 #27 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H9 #27 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H9 #27 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H9 #27 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H9 #27 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H9 #27 H1 #19 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H9 #27 H5 #23 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #28 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H10 #28 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H10 #28 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H10 #28 C23 #13 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H10 #28 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H11 #29 C21 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H11 #29 C23 #13 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H11 #29 H7 #25 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H12 #30 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H12 #30 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H12 #30 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H12 #30 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H12 #30 C21 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H12 #30 H1 #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H12 #30 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H12 #30 H9 #27 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H13 #31 C21 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H13 #31 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #31 H11 #29 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H14 #32 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H14 #32 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H14 #32 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H14 #32 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H14 #32 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H14 #32 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H14 #32 H10 #28 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H15 #33 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H15 #33 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H15 #33 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H15 #33 C21 #11 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H15 #33 H8 #26 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H16 #34 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H16 #34 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H16 #34 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H16 #34 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H16 #34 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H16 #34 C43 #18 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H17 #35 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033
H17 #35 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033
H17 #35 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028
H17 #35 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H17 #35 C23 #13 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H17 #35 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H17 #35 H10 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H17 #35 H14 #32 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H18 #36 SI1 #1 3.535 0.113 0.347 -0.234 0.000 4.290 0.033
H18 #36 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H18 #36 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033
H18 #36 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H18 #36 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H18 #36 C11 #9 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H18 #36 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H18 #36 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028
H18 #36 H3 #21 2.417 0.094 0.258 -0.164 0.000 2.970 0.022
H18 #36 H10 #28 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H19 #37 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H19 #37 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H19 #37 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H19 #37 C23 #13 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H19 #37 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H19 #37 H14 #32 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H19 #37 H17 #35 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H20 #38 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033
H20 #38 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053
H20 #38 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H20 #38 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028
H20 #38 C43 #18 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028
H20 #38 H16 #34 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H21 #39 SI1 #1 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033
H21 #39 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053
H21 #39 CL4 #6 2.947 0.356 0.826 -0.470 0.000 3.713 0.053
H21 #39 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H21 #39 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H22 #40 C42 #17 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028
H22 #40 C43 #18 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028
H23 #41 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H23 #41 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H23 #41 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H23 #41 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028
H23 #41 C43 #18 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H23 #41 H16 #34 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H23 #41 H18 #36 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H24 #42 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033
H24 #42 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033
H24 #42 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H24 #42 C11 #9 2.857 0.191 0.442 -0.251 0.000 3.599 0.028
H24 #42 C42 #17 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028
H24 #42 H2 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H24 #42 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H25 #43 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H25 #43 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H25 #43 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H25 #43 C43 #18 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H26 #44 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H26 #44 C43 #18 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H26 #44 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H27 #45 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H27 #45 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H27 #45 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H27 #45 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H27 #45 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H27 #45 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H27 #45 H2 #20 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H27 #45 H4 #22 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H27 #45 H24 #42 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H28 #46 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H28 #46 C42 #17 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H28 #46 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022
H29 #47 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033
H29 #47 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053
H29 #47 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H29 #47 C42 #17 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H29 #47 H25 #43 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H30 #48 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033
H30 #48 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053
H30 #48 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H30 #48 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H30 #48 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H30 #48 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H30 #48 H16 #34 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022
H30 #48 H20 #38 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H30 #48 H23 #41 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-PYRIDINE-ONN-AZOXYCYANIDE 981051407
New Structure Name/Conformational Index: CIZWUD
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB
C6 #5 CB C7 #6 CSP N1 #7 NPYD N2 #8 N2OX
N3 #9 N=N N4 #10 NSP O1 #11 OXN H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37
C6 #5 37 C7 #6 4 N1 #7 38 N2 #8 67
N3 #9 9 N4 #10 42 O1 #11 32 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 N1 #7 0.000 N2 #8 0.000
N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.282 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150
C6 #5 0.160 C7 #6 0.663 N1 #7 -0.620 N2 #8 0.868
N3 #9 -0.313 N4 #10 -0.557 O1 #11 -0.633 H3 #12 0.150
H4 #13 0.150 H5 #14 0.150 H6 #15 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.42558
Bond Stretching 1.75519
Angle Bending 2.60349
Out-of-Plane Bending 0.00000
Stretch-Bend 0.85573
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 37.83622
vdW Attraction -15.63855
Net vdW 22.19766
Electrostatic 3.01351
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 37 37 0 1.391 1.374 0.017 0.111 5.573
C2 #1 N1 #7 37 38 0 1.362 1.333 0.029 0.319 5.737
C2 #1 N2 #8 37 67 1 1.478 1.430 0.048 0.714 4.725
C3 #2 C4 #3 37 37 0 1.392 1.374 0.018 0.120 5.573
C3 #2 H3 #12 37 5 0 1.086 1.084 0.002 0.001 5.306
C4 #3 C5 #4 37 37 0 1.392 1.374 0.018 0.128 5.573
C4 #3 H4 #13 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #4 C6 #5 37 37 0 1.386 1.374 0.012 0.060 5.573
C5 #4 H5 #14 37 5 0 1.085 1.084 0.001 0.000 5.306
C6 #5 N1 #7 37 38 0 1.351 1.333 0.018 0.123 5.737
C6 #5 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #6 N3 #9 4 9 1 1.333 1.338 -0.005 0.012 7.041
C7 #6 N4 #10 4 42 0 1.160 1.160 0.000 0.000 16.582
N2 #8 N3 #9 67 9 0 1.269 1.258 0.011 0.053 6.752
N2 #8 O1 #11 67 32 0 1.283 1.269 0.014 0.107 7.926
TOTAL BOND STRAIN ENERGY = 1.7552
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 N1 37 37 38 0 123.893 126.139 -2.246 0.067 0.596
C3 C2 #1 N2 37 37 67 1 120.435 114.980 5.455 0.668 1.064
N1 C2 #1 N2 38 37 67 1 115.672 109.610 6.062 0.995 1.289
C2 C3 #2 C4 37 37 37 0 117.916 119.977 -2.061 0.063 0.669
C2 C3 #2 H3 37 37 5 0 121.537 120.571 0.966 0.011 0.563
C4 C3 #2 H3 37 37 5 0 120.547 120.571 -0.024 0.000 0.563
C3 C4 #3 C5 37 37 37 0 119.468 119.977 -0.509 0.004 0.669
C3 C4 #3 H4 37 37 5 0 120.250 120.571 -0.321 0.001 0.563
C5 C4 #3 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563
C4 C5 #4 C6 37 37 37 0 118.539 119.977 -1.438 0.031 0.669
C4 C5 #4 H5 37 37 5 0 120.909 120.571 0.338 0.001 0.563
C6 C5 #4 H5 37 37 5 0 120.552 120.571 -0.019 0.000 0.563
C5 C6 #5 N1 37 37 38 0 123.745 126.139 -2.394 0.076 0.596
C5 C6 #5 H6 37 37 5 0 120.898 120.571 0.327 0.001 0.563
N1 C6 #5 H6 38 37 5 0 115.357 115.588 -0.231 0.001 0.693
N3 C7 #6 N4 9 4 42 1 176.925 180.000 -3.075 0.111 0.537
C2 N1 #7 C6 37 38 37 0 116.438 115.406 1.032 0.025 1.085
C2 N2 #8 N3 37 67 9 1 115.693 115.979 -0.286 0.002 1.186
C2 N2 #8 O1 37 67 32 1 118.518 120.019 -1.501 0.062 1.240
N3 N2 #8 O1 9 67 32 0 125.789 125.531 0.258 0.002 1.325
C7 N3 #9 N2 4 9 67 1 112.881 108.868 4.013 0.481 1.402
TOTAL ANGLE STRAIN ENERGY = 2.6035
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 N1 37 37 38 0 123.893 -2.246 0.017 0.040 -0.424
N1 C2 #1 C3 38 37 37 0 123.893 -2.246 0.029 0.075 -0.466
C3 C2 #1 N2 37 37 67 2 120.435 5.455 0.017 0.070 0.300
N2 C2 #1 C3 67 37 37 2 120.435 5.455 0.048 0.198 0.300
N1 C2 #1 N2 38 37 67 2 115.672 6.062 0.029 0.131 0.300
N2 C2 #1 N1 67 37 38 2 115.672 6.062 0.048 0.220 0.300
C2 C3 #2 C4 37 37 37 0 117.916 -2.061 0.017 0.036 -0.411
C4 C3 #2 C2 37 37 37 0 117.916 -2.061 0.018 0.037 -0.411
C2 C3 #2 H3 37 37 5 0 121.537 0.966 0.017 0.010 0.250
H3 C3 #2 C2 5 37 37 0 121.537 0.966 0.002 0.001 0.279
C4 C3 #2 H3 37 37 5 0 120.547 -0.024 0.018 0.000 0.250
H3 C3 #2 C4 5 37 37 0 120.547 -0.024 0.002 0.000 0.279
C3 C4 #3 C5 37 37 37 0 119.468 -0.509 0.018 0.009 -0.411
C5 C4 #3 C3 37 37 37 0 119.468 -0.509 0.018 0.010 -0.411
C3 C4 #3 H4 37 37 5 0 120.250 -0.321 0.018 -0.004 0.250
H4 C4 #3 C3 5 37 37 0 120.250 -0.321 0.003 -0.001 0.279
C5 C4 #3 H4 37 37 5 0 120.282 -0.289 0.018 -0.003 0.250
H4 C4 #3 C5 5 37 37 0 120.282 -0.289 0.003 -0.001 0.279
C4 C5 #4 C6 37 37 37 0 118.539 -1.438 0.018 0.027 -0.411
C6 C5 #4 C4 37 37 37 0 118.539 -1.438 0.012 0.018 -0.411
C4 C5 #4 H5 37 37 5 0 120.909 0.338 0.018 0.004 0.250
H5 C5 #4 C4 5 37 37 0 120.909 0.338 0.001 0.000 0.279
C6 C5 #4 H5 37 37 5 0 120.552 -0.019 0.012 0.000 0.250
H5 C5 #4 C6 5 37 37 0 120.552 -0.019 0.001 0.000 0.279
C5 C6 #5 N1 37 37 38 0 123.745 -2.394 0.012 0.031 -0.424
N1 C6 #5 C5 38 37 37 0 123.745 -2.394 0.018 0.049 -0.466
C5 C6 #5 H6 37 37 5 0 120.898 0.327 0.012 0.003 0.250
H6 C6 #5 C5 5 37 37 0 120.898 0.327 0.003 0.001 0.279
N1 C6 #5 H6 38 37 5 0 115.357 -0.231 0.018 -0.004 0.389
H6 C6 #5 N1 5 37 38 0 115.357 -0.231 0.003 0.000 0.267
C2 N1 #7 C6 37 38 37 0 116.438 1.032 0.029 -0.025 -0.342
C6 N1 #7 C2 37 38 37 0 116.438 1.032 0.018 -0.016 -0.342
C2 N2 #8 N3 37 67 9 2 115.693 -0.286 0.048 -0.010 0.300
N3 N2 #8 C2 9 67 37 2 115.693 -0.286 0.011 -0.002 0.300
C2 N2 #8 O1 37 67 32 2 118.518 -1.501 0.048 -0.054 0.300
O1 N2 #8 C2 32 67 37 2 118.518 -1.501 0.014 -0.016 0.300
N3 N2 #8 O1 9 67 32 0 125.789 0.258 0.011 0.002 0.300
O1 N2 #8 N3 32 67 9 0 125.789 0.258 0.014 0.003 0.300
C7 N3 #9 N2 4 9 67 1 112.881 4.013 -0.005 -0.014 0.300
N2 N3 #9 C7 67 9 4 1 112.881 4.013 0.011 0.032 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8557
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 N1 N2 #8 37 37 38 67 0.000 0.000 0.035
C3 C2 N2 N1 #7 37 37 67 38 0.000 0.000 0.035
N1 C2 N2 C3 #2 38 37 67 37 0.000 0.000 0.035
C2 C3 C4 H3 #12 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #3 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #1 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #4 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #2 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015
C5 C6 N1 H6 #15 37 37 38 5 0.000 0.000 0.046
C5 C6 H6 N1 #7 37 37 5 38 0.000 0.000 0.046
N1 C6 H6 C5 #4 38 37 5 37 0.000 0.000 0.046
C2 N2 N3 O1 #11 37 67 9 32 0.000 0.000 0.070
C2 N2 O1 N3 #9 37 67 32 9 0.000 0.000 0.070
N3 N2 O1 C2 #1 9 67 32 37 0.000 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C2 N1 #7 C6 #5 C5 37 38 37 37 0 0.004 0.000 0.000 7.000 0.000
C2 N1 #7 C6 #5 H6 37 38 37 5 0 180.000 0.000 0.000 7.000 0.000
C2 N2 #8 N3 #9 C7 37 67 9 4 0 180.000 0.000 0.000 12.000 0.000
C3 C2 #1 N1 #7 C6 37 37 38 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C2 #1 N2 #8 N3 37 37 67 9 1 -180.000 0.000 0.000 1.800 0.000
C3 C2 #1 N2 #8 O1 37 37 67 32 1 0.006 0.000 0.000 1.800 0.000
C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C3 C4 #3 C5 #4 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 N1 37 37 37 38 0 0.004 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 N2 37 37 37 67 0 179.999 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 N1 37 37 37 38 0 -0.005 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C6 N1 #7 C2 #1 N2 37 38 37 67 0 -179.999 0.000 0.000 7.000 0.000
C7 N3 #9 N2 #8 O1 4 9 67 32 0 -0.006 0.000 0.000 12.000 0.000
N1 C2 #1 C3 #2 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N1 C2 #1 N2 #8 N3 38 37 67 9 1 -0.004 0.000 0.000 1.800 0.000
N1 C2 #1 N2 #8 O1 38 37 67 32 1 -179.999 0.000 0.000 1.800 0.000
N1 C6 #5 C5 #4 H5 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N2 C2 #1 C3 #2 H3 67 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H3 C3 #2 C4 #3 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000
H5 C5 #4 C6 #5 H6 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.211 22.198 37.836 -15.639 3.014 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #4 C2 #1 2.728 4.984 7.144 -2.160 -3.793 4.193 0.068
C6 #5 C3 #2 2.739 4.795 6.898 -2.104 -2.143 4.193 0.068
C7 #6 C2 #1 3.528 0.124 0.528 -0.404 13.015 4.174 0.068
C7 #6 C3 #2 4.659 -0.050 0.016 -0.066 -7.015 4.174 0.068
N1 #7 C4 #3 2.803 2.251 3.539 -1.288 8.117 3.995 0.065
N1 #7 C7 #6 3.952 -0.066 0.070 -0.136 -34.110 3.971 0.066
N2 #8 C4 #3 3.750 -0.048 0.169 -0.217 -8.534 4.035 0.067
N2 #8 C5 #4 4.205 -0.063 0.039 -0.103 -10.161 4.035 0.067
N2 #8 C6 #5 3.638 -0.019 0.245 -0.264 9.378 4.035 0.067
N3 #9 C3 #2 3.599 -0.012 0.259 -0.271 3.204 4.015 0.066
N3 #9 C6 #5 3.970 -0.066 0.077 -0.143 -4.137 4.015 0.066
N3 #9 N1 #7 2.619 2.705 4.198 -1.494 18.106 3.762 0.072
N4 #10 C2 #1 4.648 -0.044 0.011 -0.055 -11.105 4.055 0.068
N4 #10 N2 #8 3.229 0.180 0.645 -0.465 -36.732 3.866 0.072
O1 #11 C3 #2 2.796 2.042 3.251 -1.209 8.309 3.955 0.064
O1 #11 C4 #3 4.185 -0.058 0.031 -0.089 7.444 3.955 0.064
O1 #11 C7 #6 2.544 5.002 7.140 -2.138 -40.298 3.930 0.065
O1 #11 N1 #7 3.568 -0.071 0.109 -0.181 27.018 3.680 0.074
O1 #11 N4 #10 3.284 0.040 0.392 -0.352 35.122 3.767 0.072
H3 #12 C5 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #12 C6 #5 3.825 -0.024 0.022 -0.047 2.057 3.793 0.025
H3 #12 N1 #7 3.408 -0.032 0.037 -0.069 -6.698 3.450 0.032
H3 #12 N2 #8 2.730 0.305 0.625 -0.320 11.664 3.526 0.030
H3 #12 O1 #11 2.507 0.593 1.059 -0.466 -12.333 3.368 0.034
H4 #13 C2 #1 3.378 -0.001 0.104 -0.105 3.073 3.793 0.025
H4 #13 C6 #5 3.380 -0.001 0.103 -0.104 1.743 3.793 0.025
H4 #13 H3 #12 2.491 0.049 0.184 -0.135 2.205 2.970 0.022
H5 #14 C2 #1 3.812 -0.025 0.023 -0.048 3.637 3.793 0.025
H5 #14 C3 #2 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H5 #14 N1 #7 3.385 -0.032 0.041 -0.072 -6.743 3.450 0.032
H5 #14 H4 #13 2.498 0.045 0.178 -0.133 2.200 2.970 0.022
H6 #15 C2 #1 3.273 0.023 0.151 -0.128 3.170 3.793 0.025
H6 #15 C3 #2 3.825 -0.024 0.022 -0.046 -1.928 3.793 0.025
H6 #15 C4 #3 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H6 #15 H5 #14 2.496 0.046 0.180 -0.134 2.201 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE 981051407
New Structure Name/Conformational Index: CIZYEP
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CSP C2 #3 C=C C3 #4 C=C
C7 #5 CB C8 #6 CB C9 #7 CB C10 #8 CB
C11 #9 CB C12 #10 CB C4 #11 CR C5 #12 CR
C6 #13 CR N2 #14 NC=C N1 #15 NSP H8 #16 HC
H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC
H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H61 #27 HC H62 #28 HC
H63 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 4 C2 #3 2 C3 #4 2
C7 #5 37 C8 #6 37 C9 #7 37 C10 #8 37
C11 #9 37 C12 #10 37 C4 #11 1 C5 #12 1
C6 #13 1 N2 #14 40 N1 #15 42 H8 #16 5
H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5
H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H61 #27 5 H62 #28 5
H63 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C7 #5 0.000 C8 #6 0.000 C9 #7 0.000 C10 #8 0.000
C11 #9 0.000 C12 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 N2 #14 0.000 N1 #15 0.000 H8 #16 0.000
H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000
H63 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.331 C1 #2 0.492 C2 #3 0.037 C3 #4 0.201
C7 #5 0.028 C8 #6 -0.150 C9 #7 -0.150 C10 #8 -0.150
C11 #9 -0.150 C12 #10 -0.150 C4 #11 0.230 C5 #12 0.369
C6 #13 0.369 N2 #14 -0.838 N1 #15 -0.557 H8 #16 0.150
H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H12 #20 0.150
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000
H63 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 47.66783
Bond Stretching 4.92180
Angle Bending 4.56756
Out-of-Plane Bending -0.08727
Stretch-Bend -1.56242
Bond Torsion
Rotatable Bonds 17.28267
Ring Bonds 0.01473
Total Torsion 17.29740
Nonbonded
vdW Repulsion 62.57225
vdW Attraction -34.19549
Net vdW 28.37676
Electrostatic -5.84600
RMS gradient = 3.21E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C3 #4 15 2 0 1.789 1.720 0.069 1.178 3.896
S1 #1 C4 #11 15 1 0 1.808 1.805 0.003 0.003 2.893
C1 #2 C2 #3 4 2 1 1.435 1.415 0.020 0.164 5.657
C1 #2 N1 #15 4 42 0 1.162 1.160 0.002 0.004 16.582
C2 #3 C3 #4 2 2 0 1.367 1.333 0.034 0.721 9.505
C2 #3 C7 #5 2 37 1 1.485 1.449 0.036 0.444 5.007
C3 #4 N2 #14 2 40 0 1.414 1.370 0.044 0.765 6.110
C7 #5 C8 #6 37 37 0 1.404 1.374 0.030 0.331 5.573
C7 #5 C12 #10 37 37 0 1.404 1.374 0.030 0.338 5.573
C8 #6 C9 #7 37 37 0 1.396 1.374 0.022 0.189 5.573
C8 #6 H8 #16 37 5 0 1.088 1.084 0.004 0.007 5.306
C9 #7 C10 #8 37 37 0 1.393 1.374 0.019 0.146 5.573
C9 #7 H9 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #8 C11 #9 37 37 0 1.394 1.374 0.020 0.150 5.573
C10 #8 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #9 C12 #10 37 37 0 1.397 1.374 0.023 0.198 5.573
C11 #9 H11 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #10 H12 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C4 #11 H41 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #11 H42 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H43 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 N2 #14 1 40 0 1.466 1.446 0.020 0.139 4.922
C5 #12 H51 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #12 H52 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #12 H53 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #13 N2 #14 1 40 0 1.464 1.446 0.018 0.116 4.922
C6 #13 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #13 H62 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #13 H63 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 4.9218
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 S1 #1 C4 2 15 1 0 98.748 97.853 0.895 0.023 1.321
C2 C1 #2 N1 2 4 42 1 177.720 180.000 -2.280 0.054 0.474
C1 C2 #3 C3 4 2 2 1 122.613 121.053 1.560 0.048 0.902
C1 C2 #3 C7 4 2 37 2 115.226 121.093 -5.867 0.679 0.864
C3 C2 #3 C7 2 2 37 1 122.144 117.508 4.636 0.273 0.598
S1 C3 #4 C2 15 2 2 0 117.521 121.553 -4.032 0.341 0.931
S1 C3 #4 N2 15 2 40 0 118.627 128.924 -10.297 2.230 0.895
C2 C3 #4 N2 2 2 40 0 123.836 126.830 -2.994 0.155 0.773
C2 C7 #5 C8 2 37 37 1 120.679 119.695 0.984 0.015 0.712
C2 C7 #5 C12 2 37 37 1 120.489 119.695 0.794 0.010 0.712
C8 C7 #5 C12 37 37 37 0 118.811 119.977 -1.166 0.020 0.669
C7 C8 #6 C9 37 37 37 0 120.577 119.977 0.600 0.005 0.669
C7 C8 #6 H8 37 37 5 0 120.225 120.571 -0.346 0.001 0.563
C9 C8 #6 H8 37 37 5 0 119.198 120.571 -1.373 0.024 0.563
C8 C9 #7 C10 37 37 37 0 120.035 119.977 0.058 0.000 0.669
C8 C9 #7 H9 37 37 5 0 119.903 120.571 -0.668 0.006 0.563
C10 C9 #7 H9 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C9 C10 #8 C11 37 37 37 0 119.999 119.977 0.022 0.000 0.669
C9 C10 #8 H10 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C11 C10 #8 H10 37 37 5 0 120.011 120.571 -0.560 0.004 0.563
C10 C11 #9 C12 37 37 37 0 120.086 119.977 0.109 0.000 0.669
C10 C11 #9 H11 37 37 5 0 119.962 120.571 -0.609 0.005 0.563
C12 C11 #9 H11 37 37 5 0 119.951 120.571 -0.620 0.005 0.563
C7 C12 #10 C11 37 37 37 0 120.488 119.977 0.511 0.004 0.669
C7 C12 #10 H12 37 37 5 0 120.652 120.571 0.081 0.000 0.563
C11 C12 #10 H12 37 37 5 0 118.859 120.571 -1.712 0.037 0.563
S1 C4 #11 H41 15 1 5 0 110.560 109.609 0.951 0.011 0.576
S1 C4 #11 H42 15 1 5 0 109.229 109.609 -0.380 0.002 0.576
S1 C4 #11 H43 15 1 5 0 110.682 109.609 1.073 0.014 0.576
H41 C4 #11 H42 5 1 5 0 108.540 108.836 -0.296 0.001 0.516
H41 C4 #11 H43 5 1 5 0 109.275 108.836 0.439 0.002 0.516
H42 C4 #11 H43 5 1 5 0 108.501 108.836 -0.335 0.001 0.516
N2 C5 #12 H51 40 1 5 0 112.366 109.870 2.496 0.096 0.719
N2 C5 #12 H52 40 1 5 0 110.489 109.870 0.619 0.006 0.719
N2 C5 #12 H53 40 1 5 0 110.078 109.870 0.208 0.001 0.719
H51 C5 #12 H52 5 1 5 0 106.659 108.836 -2.177 0.054 0.516
H51 C5 #12 H53 5 1 5 0 108.907 108.836 0.071 0.000 0.516
H52 C5 #12 H53 5 1 5 0 108.199 108.836 -0.637 0.005 0.516
N2 C6 #13 H61 40 1 5 0 111.126 109.870 1.256 0.025 0.719
N2 C6 #13 H62 40 1 5 0 110.439 109.870 0.569 0.005 0.719
N2 C6 #13 H63 40 1 5 0 110.842 109.870 0.972 0.015 0.719
H61 C6 #13 H62 5 1 5 0 106.926 108.836 -1.910 0.042 0.516
H61 C6 #13 H63 5 1 5 0 109.195 108.836 0.359 0.001 0.516
H62 C6 #13 H63 5 1 5 0 108.187 108.836 -0.649 0.005 0.516
C3 N2 #14 C5 2 40 1 0 121.655 118.873 2.782 0.166 0.998
C3 N2 #14 C6 2 40 1 0 121.695 118.873 2.822 0.171 0.998
C5 N2 #14 C6 1 40 1 0 113.686 113.703 -0.017 0.000 1.064
TOTAL ANGLE STRAIN ENERGY = 4.5676
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 S1 #1 C4 2 15 1 0 98.748 0.895 0.069 0.047 0.300
C4 S1 #1 C3 1 15 2 0 98.748 0.895 0.003 0.002 0.300
C1 C2 #3 C3 4 2 2 2 122.613 1.560 0.020 0.024 0.300
C3 C2 #3 C1 2 2 4 2 122.613 1.560 0.034 0.039 0.300
C1 C2 #3 C7 4 2 37 3 115.226 -5.867 0.020 -0.090 0.300
C7 C2 #3 C1 37 2 4 3 115.226 -5.867 0.036 -0.161 0.300
C3 C2 #3 C7 2 2 37 2 122.144 4.636 0.034 0.056 0.143
C7 C2 #3 C3 37 2 2 2 122.144 4.636 0.036 0.073 0.172
S1 C3 #4 C2 15 2 2 0 117.521 -4.032 0.069 -0.351 0.500
C2 C3 #4 S1 2 2 15 0 117.521 -4.032 0.034 -0.102 0.300
S1 C3 #4 N2 15 2 40 0 118.627 -10.297 0.069 -0.897 0.500
N2 C3 #4 S1 40 2 15 0 118.627 -10.297 0.044 -0.338 0.300
C2 C3 #4 N2 2 2 40 0 123.836 -2.994 0.034 -0.073 0.289
N2 C3 #4 C2 40 2 2 0 123.836 -2.994 0.044 -0.128 0.390
C2 C7 #5 C8 2 37 37 1 120.679 0.984 0.036 0.029 0.321
C8 C7 #5 C2 37 37 2 1 120.679 0.984 0.030 0.017 0.235
C2 C7 #5 C12 2 37 37 1 120.489 0.794 0.036 0.023 0.321
C12 C7 #5 C2 37 37 2 1 120.489 0.794 0.030 0.014 0.235
C8 C7 #5 C12 37 37 37 0 118.811 -1.166 0.030 0.036 -0.411
C12 C7 #5 C8 37 37 37 0 118.811 -1.166 0.030 0.036 -0.411
C7 C8 #6 C9 37 37 37 0 120.577 0.600 0.030 -0.018 -0.411
C9 C8 #6 C7 37 37 37 0 120.577 0.600 0.022 -0.014 -0.411
C7 C8 #6 H8 37 37 5 0 120.225 -0.346 0.030 -0.006 0.250
H8 C8 #6 C7 5 37 37 0 120.225 -0.346 0.004 -0.001 0.279
C9 C8 #6 H8 37 37 5 0 119.198 -1.373 0.022 -0.019 0.250
H8 C8 #6 C9 5 37 37 0 119.198 -1.373 0.004 -0.004 0.279
C8 C9 #7 C10 37 37 37 0 120.035 0.058 0.022 -0.001 -0.411
C10 C9 #7 C8 37 37 37 0 120.035 0.058 0.019 -0.001 -0.411
C8 C9 #7 H9 37 37 5 0 119.903 -0.668 0.022 -0.009 0.250
H9 C9 #7 C8 5 37 37 0 119.903 -0.668 0.003 -0.001 0.279
C10 C9 #7 H9 37 37 5 0 120.062 -0.509 0.019 -0.006 0.250
H9 C9 #7 C10 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C9 C10 #8 C11 37 37 37 0 119.999 0.022 0.019 0.000 -0.411
C11 C10 #8 C9 37 37 37 0 119.999 0.022 0.020 0.000 -0.411
C9 C10 #8 H10 37 37 5 0 119.990 -0.581 0.019 -0.007 0.250
H10 C10 #8 C9 5 37 37 0 119.990 -0.581 0.003 -0.001 0.279
C11 C10 #8 H10 37 37 5 0 120.011 -0.560 0.020 -0.007 0.250
H10 C10 #8 C11 5 37 37 0 120.011 -0.560 0.003 -0.001 0.279
C10 C11 #9 C12 37 37 37 0 120.086 0.109 0.020 -0.002 -0.411
C12 C11 #9 C10 37 37 37 0 120.086 0.109 0.023 -0.003 -0.411
C10 C11 #9 H11 37 37 5 0 119.962 -0.609 0.020 -0.008 0.250
H11 C11 #9 C10 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279
C12 C11 #9 H11 37 37 5 0 119.951 -0.620 0.023 -0.009 0.250
H11 C11 #9 C12 5 37 37 0 119.951 -0.620 0.003 -0.001 0.279
C7 C12 #10 C11 37 37 37 0 120.488 0.511 0.030 -0.016 -0.411
C11 C12 #10 C7 37 37 37 0 120.488 0.511 0.023 -0.012 -0.411
C7 C12 #10 H12 37 37 5 0 120.652 0.081 0.030 0.002 0.250
H12 C12 #10 C7 5 37 37 0 120.652 0.081 0.004 0.000 0.279
C11 C12 #10 H12 37 37 5 0 118.859 -1.712 0.023 -0.024 0.250
H12 C12 #10 C11 5 37 37 0 118.859 -1.712 0.004 -0.005 0.279
S1 C4 #11 H41 15 1 5 0 110.560 0.951 0.003 0.002 0.255
H41 C4 #11 S1 5 1 15 0 110.560 0.951 0.001 0.000 0.018
S1 C4 #11 H42 15 1 5 0 109.229 -0.380 0.003 -0.001 0.255
H42 C4 #11 S1 5 1 15 0 109.229 -0.380 0.000 0.000 0.018
S1 C4 #11 H43 15 1 5 0 110.682 1.073 0.003 0.002 0.255
H43 C4 #11 S1 5 1 15 0 110.682 1.073 0.000 0.000 0.018
H41 C4 #11 H42 5 1 5 0 108.540 -0.296 0.001 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.540 -0.296 0.000 0.000 0.115
H41 C4 #11 H43 5 1 5 0 109.275 0.439 0.001 0.000 0.115
H43 C4 #11 H41 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H42 C4 #11 H43 5 1 5 0 108.501 -0.335 0.000 0.000 0.115
H43 C4 #11 H42 5 1 5 0 108.501 -0.335 0.000 0.000 0.115
N2 C5 #12 H51 40 1 5 0 112.366 2.496 0.020 0.042 0.335
H51 C5 #12 N2 5 1 40 0 112.366 2.496 0.002 0.000 0.023
N2 C5 #12 H52 40 1 5 0 110.489 0.619 0.020 0.011 0.335
H52 C5 #12 N2 5 1 40 0 110.489 0.619 0.003 0.000 0.023
N2 C5 #12 H53 40 1 5 0 110.078 0.208 0.020 0.004 0.335
H53 C5 #12 N2 5 1 40 0 110.078 0.208 0.001 0.000 0.023
H51 C5 #12 H52 5 1 5 0 106.659 -2.177 0.002 -0.001 0.115
H52 C5 #12 H51 5 1 5 0 106.659 -2.177 0.003 -0.002 0.115
H51 C5 #12 H53 5 1 5 0 108.907 0.071 0.002 0.000 0.115
H53 C5 #12 H51 5 1 5 0 108.907 0.071 0.001 0.000 0.115
H52 C5 #12 H53 5 1 5 0 108.199 -0.637 0.003 -0.001 0.115
H53 C5 #12 H52 5 1 5 0 108.199 -0.637 0.001 0.000 0.115
N2 C6 #13 H61 40 1 5 0 111.126 1.256 0.018 0.019 0.335
H61 C6 #13 N2 5 1 40 0 111.126 1.256 0.002 0.000 0.023
N2 C6 #13 H62 40 1 5 0 110.439 0.569 0.018 0.009 0.335
H62 C6 #13 N2 5 1 40 0 110.439 0.569 0.003 0.000 0.023
N2 C6 #13 H63 40 1 5 0 110.842 0.972 0.018 0.015 0.335
H63 C6 #13 N2 5 1 40 0 110.842 0.972 0.002 0.000 0.023
H61 C6 #13 H62 5 1 5 0 106.926 -1.910 0.002 -0.001 0.115
H62 C6 #13 H61 5 1 5 0 106.926 -1.910 0.003 -0.002 0.115
H61 C6 #13 H63 5 1 5 0 109.195 0.359 0.002 0.000 0.115
H63 C6 #13 H61 5 1 5 0 109.195 0.359 0.002 0.000 0.115
H62 C6 #13 H63 5 1 5 0 108.187 -0.649 0.003 -0.001 0.115
H63 C6 #13 H62 5 1 5 0 108.187 -0.649 0.002 0.000 0.115
C3 N2 #14 C5 2 40 1 0 121.655 2.782 0.044 0.091 0.300
C5 N2 #14 C3 1 40 2 0 121.655 2.782 0.020 0.042 0.300
C3 N2 #14 C6 2 40 1 0 121.695 2.822 0.044 0.093 0.300
C6 N2 #14 C3 1 40 2 0 121.695 2.822 0.018 0.039 0.300
C5 N2 #14 C6 1 40 1 0 113.686 -0.017 0.020 0.000 0.300
C6 N2 #14 C5 1 40 1 0 113.686 -0.017 0.018 0.000 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5624
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 C3 C7 #5 4 2 2 37 -1.323 0.001 0.020
C1 C2 C7 C3 #4 4 2 37 2 1.231 0.001 0.020
C3 C2 C7 C1 #2 2 2 37 4 -1.316 0.001 0.020
S1 C3 C2 N2 #14 15 2 2 40 1.207 0.001 0.020
S1 C3 N2 C2 #3 15 2 40 2 -1.219 0.001 0.020
C2 C3 N2 S1 #1 2 2 40 15 1.288 0.001 0.020
C2 C7 C8 C12 #10 2 37 37 37 -1.477 0.001 0.031
C2 C7 C12 C8 #6 2 37 37 37 1.474 0.001 0.031
C8 C7 C12 C2 #3 37 37 37 2 -1.449 0.001 0.031
C7 C8 C9 H8 #16 37 37 37 5 -0.290 0.000 0.015
C7 C8 H8 C9 #7 37 37 5 37 0.289 0.000 0.015
C9 C8 H8 C7 #5 37 37 5 37 -0.286 0.000 0.015
C8 C9 C10 H9 #17 37 37 37 5 0.202 0.000 0.015
C8 C9 H9 C10 #8 37 37 5 37 -0.201 0.000 0.015
C10 C9 H9 C8 #6 37 37 5 37 0.202 0.000 0.015
C9 C10 C11 H10 #18 37 37 37 5 0.328 0.000 0.015
C9 C10 H10 C11 #9 37 37 5 37 -0.328 0.000 0.015
C11 C10 H10 C9 #7 37 37 5 37 0.328 0.000 0.015
C10 C11 C12 H11 #19 37 37 37 5 0.321 0.000 0.015
C10 C11 H11 C12 #10 37 37 5 37 -0.321 0.000 0.015
C12 C11 H11 C10 #8 37 37 5 37 0.321 0.000 0.015
C7 C12 C11 H12 #20 37 37 37 5 0.000 0.000 0.015
C7 C12 H12 C11 #9 37 37 5 37 0.000 0.000 0.015
C11 C12 H12 C7 #5 37 37 5 37 0.000 0.000 0.015
C3 N2 C5 C6 #13 2 40 1 1 -17.514 -0.034 -0.005
C3 N2 C6 C5 #12 2 40 1 1 17.522 -0.034 -0.005
C5 N2 C6 C3 #4 1 40 1 2 -16.244 -0.029 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0873
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C3 #4 C2 #3 C1 15 2 2 4 0 3.875 0.055 0.000 12.000 0.000
S1 C3 #4 C2 #3 C7 15 2 2 37 0 -174.563 0.108 0.000 12.000 0.000
S1 C3 #4 N2 #14 C5 15 2 40 1 0 -126.789 2.373 0.000 3.700 0.000
S1 C3 #4 N2 #14 C6 15 2 40 1 0 32.498 1.068 0.000 3.700 0.000
C1 C2 #3 C3 #4 N2 4 2 2 40 0 -177.578 0.021 0.000 12.000 0.000
C1 C2 #3 C7 #5 C8 4 2 37 37 1 -116.825 1.593 0.000 2.000 0.000
C1 C2 #3 C7 #5 C12 4 2 37 37 1 61.462 1.544 0.000 2.000 0.000
C2 C3 #4 S1 #1 C4 2 2 15 1 0 -104.120 1.338 0.000 1.423 0.000
C2 C3 #4 N2 #14 C5 2 2 40 1 0 54.679 2.463 0.000 3.700 0.000
C2 C3 #4 N2 #14 C6 2 2 40 1 0 -146.034 1.155 0.000 3.700 0.000
C2 C7 #5 C8 #6 C9 2 37 37 37 0 179.124 0.002 0.000 7.000 0.000
C2 C7 #5 C8 #6 H8 2 37 37 5 0 -1.212 0.003 0.000 7.000 0.000
C2 C7 #5 C12 #10 C11 2 37 37 37 0 -179.098 0.002 0.000 7.000 0.000
C2 C7 #5 C12 #10 H12 2 37 37 5 0 0.953 0.002 0.000 7.000 0.000
C3 S1 #1 C4 #11 H41 2 15 1 5 0 59.392 0.000 0.000 0.000 0.400
C3 S1 #1 C4 #11 H42 2 15 1 5 0 178.764 0.000 0.000 0.000 0.400
C3 S1 #1 C4 #11 H43 2 15 1 5 0 -61.836 0.001 0.000 0.000 0.400
C3 C2 #3 C7 #5 C8 2 2 37 37 1 61.721 1.197 0.000 1.542 0.434
C3 C2 #3 C7 #5 C12 2 2 37 37 1 -119.993 1.591 0.000 1.542 0.434
C3 N2 #14 C5 #12 H51 2 40 1 5 0 4.129 0.247 0.000 0.000 0.250
C3 N2 #14 C5 #12 H52 2 40 1 5 0 123.121 0.248 0.000 0.000 0.250
C3 N2 #14 C5 #12 H53 2 40 1 5 0 -117.436 0.249 0.000 0.000 0.250
C3 N2 #14 C6 #13 H61 2 40 1 5 0 40.013 0.062 0.000 0.000 0.250
C3 N2 #14 C6 #13 H62 2 40 1 5 0 158.508 0.071 0.000 0.000 0.250
C3 N2 #14 C6 #13 H63 2 40 1 5 0 -81.605 0.072 0.000 0.000 0.250
C7 C2 #3 C3 #4 N2 37 2 2 40 0 3.984 0.058 0.000 12.000 0.000
C7 C8 #6 C9 #7 C10 37 37 37 37 0 -0.373 0.000 0.000 7.000 0.000
C7 C8 #6 C9 #7 H9 37 37 37 5 0 179.859 0.000 0.000 7.000 0.000
C7 C12 #10 C11 #9 C10 37 37 37 37 0 0.317 0.000 0.000 7.000 0.000
C7 C12 #10 C11 #9 H11 37 37 37 5 0 179.946 0.000 0.000 7.000 0.000
C8 C7 #5 C12 #10 C11 37 37 37 37 0 -0.781 0.001 0.000 7.000 0.000
C8 C7 #5 C12 #10 H12 37 37 37 5 0 179.271 0.001 0.000 7.000 0.000
C8 C9 #7 C10 #8 C11 37 37 37 37 0 -0.105 0.000 0.000 7.000 0.000
C8 C9 #7 C10 #8 H10 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000
C9 C8 #6 C7 #5 C12 37 37 37 37 0 0.809 0.001 0.000 7.000 0.000
C9 C10 #8 C11 #9 C12 37 37 37 37 0 0.133 0.000 0.000 7.000 0.000
C9 C10 #8 C11 #9 H11 37 37 37 5 0 -179.496 0.001 0.000 7.000 0.000
C10 C9 #7 C8 #6 H8 37 37 37 5 0 179.959 0.000 0.000 7.000 0.000
C10 C11 #9 C12 #10 H12 37 37 37 5 0 -179.734 0.000 0.000 7.000 0.000
C11 C10 #8 C9 #7 H9 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000
C12 C7 #5 C8 #6 H8 37 37 37 5 0 -179.527 0.000 0.000 7.000 0.000
C12 C11 #9 C10 #8 H10 37 37 37 5 0 179.755 0.000 0.000 7.000 0.000
C4 S1 #1 C3 #4 N2 1 15 2 40 0 77.255 1.354 0.000 1.423 0.000
C5 N2 #14 C6 #13 H61 1 40 1 5 0 -159.181 0.067 0.000 0.000 0.250
C5 N2 #14 C6 #13 H62 1 40 1 5 0 -40.686 0.059 0.000 0.000 0.250
C5 N2 #14 C6 #13 H63 1 40 1 5 0 79.201 0.058 0.000 0.000 0.250
C6 N2 #14 C5 #12 H51 1 40 1 5 0 -156.685 0.082 0.000 0.000 0.250
C6 N2 #14 C5 #12 H52 1 40 1 5 0 -37.694 0.076 0.000 0.000 0.250
C6 N2 #14 C5 #12 H53 1 40 1 5 0 81.749 0.073 0.000 0.000 0.250
H8 C8 #6 C9 #7 H9 5 37 37 5 0 0.192 0.000 0.000 7.000 0.000
H9 C9 #7 C10 #8 H10 5 37 37 5 0 0.040 0.000 0.000 7.000 0.000
H10 C10 #8 C11 #9 H11 5 37 37 5 0 0.126 0.000 0.000 7.000 0.000
H11 C11 #9 C12 #10 H12 5 37 37 5 0 -0.104 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.2974
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
39.813 28.377 62.572 -34.195 -5.846 17.283
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #2 S1 #1 2.992 4.629 7.267 -2.638 -13.334 4.268 0.133
C7 #5 S1 #1 4.120 -0.126 0.220 -0.346 -0.561 4.286 0.134
C8 #6 S1 #1 4.814 -0.095 0.029 -0.125 3.389 4.286 0.134
C8 #6 C1 #2 3.532 0.121 0.522 -0.402 -5.133 4.174 0.068
C8 #6 C3 #4 3.170 0.949 1.779 -0.830 -2.332 4.193 0.068
C9 #7 C1 #2 4.715 -0.047 0.014 -0.061 -5.145 4.174 0.068
C9 #7 C2 #3 3.794 -0.024 0.236 -0.260 -0.356 4.193 0.068
C9 #7 C3 #4 4.496 -0.058 0.028 -0.086 -2.203 4.193 0.068
C10 #8 C2 #3 4.293 -0.066 0.050 -0.116 -0.420 4.193 0.068
C10 #8 C7 #5 2.808 3.786 5.585 -1.799 -0.371 4.193 0.068
C11 #9 C1 #2 4.393 -0.062 0.035 -0.097 -5.517 4.174 0.068
C11 #9 C2 #3 3.792 -0.023 0.238 -0.261 -0.356 4.193 0.068
C11 #9 C3 #4 4.787 -0.045 0.012 -0.057 -2.070 4.193 0.068
C11 #9 C8 #6 2.789 4.038 5.914 -1.876 1.974 4.193 0.068
C12 #10 S1 #1 5.116 -0.070 0.013 -0.083 3.191 4.286 0.134
C12 #10 C1 #2 3.089 1.252 2.202 -0.950 -5.857 4.174 0.068
C12 #10 C3 #4 3.572 0.099 0.484 -0.385 -2.073 4.193 0.068
C12 #10 C9 #7 2.791 4.018 5.888 -1.870 1.973 4.193 0.068
C4 #11 C1 #2 3.876 -0.061 0.118 -0.179 9.573 4.053 0.067
C4 #11 C2 #3 3.604 0.009 0.305 -0.296 0.574 4.075 0.067
C5 #12 S1 #1 3.952 -0.109 0.260 -0.370 -7.604 4.180 0.128
C5 #12 C1 #2 4.500 -0.050 0.017 -0.067 13.256 4.053 0.067
C5 #12 C2 #3 3.142 0.706 1.423 -0.717 1.054 4.075 0.067
C5 #12 C7 #5 3.136 0.727 1.453 -0.726 1.093 4.075 0.067
C5 #12 C8 #6 3.481 0.089 0.460 -0.371 -5.207 4.075 0.067
C5 #12 C9 #7 4.267 -0.062 0.037 -0.098 -4.259 4.075 0.067
C5 #12 C10 #8 4.700 -0.042 0.010 -0.052 -3.871 4.075 0.067
C5 #12 C11 #9 4.460 -0.053 0.021 -0.074 -4.076 4.075 0.067
C5 #12 C12 #10 3.715 -0.031 0.212 -0.243 -4.883 4.075 0.067
C5 #12 C4 #11 4.012 -0.067 0.053 -0.120 6.941 3.938 0.068
C6 #13 S1 #1 3.156 1.825 3.406 -1.581 -9.490 4.180 0.128
C6 #13 C2 #3 3.722 -0.033 0.207 -0.240 0.892 4.075 0.067
C6 #13 C7 #5 4.274 -0.061 0.036 -0.097 0.805 4.075 0.067
C6 #13 C8 #6 4.246 -0.062 0.039 -0.102 -4.280 4.075 0.067
C6 #13 C4 #11 3.835 -0.066 0.095 -0.161 7.255 3.938 0.068
N2 #14 C1 #2 3.774 -0.053 0.157 -0.210 -26.861 4.032 0.068
N2 #14 C7 #5 2.946 1.572 2.643 -1.071 -1.979 4.055 0.068
N2 #14 C8 #6 3.221 0.456 1.061 -0.605 12.764 4.055 0.068
N2 #14 C9 #7 4.357 -0.058 0.027 -0.085 9.474 4.055 0.068
N2 #14 C12 #10 3.972 -0.067 0.088 -0.155 10.381 4.055 0.068
N2 #14 C4 #11 3.358 0.081 0.460 -0.379 -14.091 3.914 0.070
N1 #15 S1 #1 3.672 0.027 0.615 -0.589 16.453 4.162 0.130
N1 #15 C3 #4 3.538 0.036 0.366 -0.330 -7.773 4.055 0.068
N1 #15 C7 #5 3.485 0.073 0.437 -0.364 -1.115 4.055 0.068
N1 #15 C8 #6 4.519 -0.050 0.017 -0.067 6.073 4.055 0.068
N1 #15 C12 #10 3.869 -0.061 0.123 -0.185 7.081 4.055 0.068
N1 #15 C4 #11 4.451 -0.047 0.013 -0.060 -9.453 3.914 0.070
H8 #16 C1 #2 3.760 -0.025 0.025 -0.050 6.434 3.763 0.025
H8 #16 C2 #3 2.730 0.635 1.047 -0.411 0.492 3.793 0.025
H8 #16 C3 #4 3.057 0.128 0.327 -0.199 3.222 3.793 0.025
H8 #16 C10 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #16 C11 #9 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H8 #16 C12 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H8 #16 C5 #12 3.656 -0.028 0.023 -0.051 4.961 3.599 0.028
H8 #16 C6 #13 3.744 -0.026 0.017 -0.043 4.846 3.599 0.028
H8 #16 N2 #14 3.034 0.044 0.213 -0.169 -13.537 3.563 0.030
H9 #17 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H9 #17 C11 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H9 #17 C12 #10 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H9 #17 H8 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022
H10 #18 C7 #5 3.895 -0.024 0.017 -0.041 0.359 3.793 0.025
H10 #18 C8 #6 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H10 #18 C12 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #18 H9 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H11 #19 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H11 #19 C8 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #19 C9 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H11 #19 H10 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H12 #20 C1 #2 2.989 0.168 0.392 -0.223 8.066 3.763 0.025
H12 #20 C2 #3 2.734 0.625 1.033 -0.408 0.491 3.793 0.025
H12 #20 C3 #4 3.774 -0.025 0.026 -0.051 2.618 3.793 0.025
H12 #20 C8 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H12 #20 C9 #7 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H12 #20 C10 #8 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H12 #20 N1 #15 3.589 -0.030 0.027 -0.057 -7.626 3.563 0.030
H12 #20 H11 #19 2.465 0.063 0.207 -0.145 2.228 2.970 0.022
H41 #21 C1 #2 3.506 -0.019 0.061 -0.080 0.000 3.763 0.025
H41 #21 C2 #3 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025
H41 #21 C3 #4 2.899 0.295 0.576 -0.280 0.000 3.793 0.025
H41 #21 N2 #14 3.672 -0.029 0.020 -0.049 0.000 3.563 0.030
H42 #22 C3 #4 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025
H43 #23 C2 #3 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025
H43 #23 C3 #4 2.924 0.262 0.527 -0.265 0.000 3.793 0.025
H43 #23 C5 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028
H43 #23 C6 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H43 #23 N2 #14 3.061 0.033 0.192 -0.160 0.000 3.563 0.030
H51 #24 S1 #1 4.075 -0.042 0.028 -0.070 0.000 3.929 0.044
H51 #24 C2 #3 2.912 0.278 0.550 -0.272 0.000 3.793 0.025
H51 #24 C3 #4 2.633 0.951 1.470 -0.519 0.000 3.793 0.025
H51 #24 C7 #5 2.850 0.374 0.686 -0.313 0.000 3.793 0.025
H51 #24 C8 #6 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025
H51 #24 C11 #9 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025
H51 #24 C12 #10 3.068 0.120 0.315 -0.195 0.000 3.793 0.025
H51 #24 C4 #11 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028
H51 #24 C6 #13 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H52 #25 S1 #1 4.350 -0.034 0.012 -0.046 0.000 3.929 0.044
H52 #25 C3 #4 3.251 0.029 0.163 -0.134 0.000 3.793 0.025
H52 #25 C6 #13 2.573 0.787 1.278 -0.492 0.000 3.599 0.028
H53 #26 C2 #3 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025
H53 #26 C3 #4 3.212 0.043 0.187 -0.145 0.000 3.793 0.025
H53 #26 C7 #5 3.167 0.062 0.221 -0.159 0.000 3.793 0.025
H53 #26 C8 #6 3.123 0.084 0.258 -0.174 0.000 3.793 0.025
H53 #26 C9 #7 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025
H53 #26 C12 #10 3.705 -0.024 0.033 -0.057 0.000 3.793 0.025
H53 #26 C6 #13 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H61 #27 S1 #1 3.060 0.407 0.857 -0.450 0.000 3.929 0.044
H61 #27 C2 #3 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025
H61 #27 C3 #4 2.716 0.674 1.099 -0.425 0.000 3.793 0.025
H61 #27 C5 #12 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H62 #28 S1 #1 4.242 -0.037 0.017 -0.054 0.000 3.929 0.044
H62 #28 C3 #4 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025
H62 #28 C5 #12 2.589 0.732 1.205 -0.472 0.000 3.599 0.028
H62 #28 H52 #25 2.576 0.016 0.125 -0.109 0.000 2.970 0.022
H62 #28 H53 #26 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H63 #29 S1 #1 3.140 0.269 0.651 -0.381 0.000 3.929 0.044
H63 #29 C3 #4 2.980 0.197 0.432 -0.235 0.000 3.793 0.025
H63 #29 C4 #11 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028
H63 #29 C5 #12 2.882 0.164 0.402 -0.238 0.000 3.599 0.028
H63 #29 H43 #23 2.742 -0.014 0.059 -0.073 0.000 2.970 0.022
H63 #29 H52 #25 2.631 0.002 0.097 -0.095 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE 981051407
New Structure Name/Conformational Index: CIZZUG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 9
PI PAIR ON SP2-N 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B
C5 #5 C5A N6 #6 NO2 O7 #7 O2N O8 #8 O2N
N9 #9 NC=O C10 #10 CONN N11 #11 NC=O C12 #12 CR
C13 #13 CR O14 #14 O=CN H4 #15 HC H11 #16 HNCO
H121 #17 HC H122 #18 HC H131 #19 HC H132 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64
C5 #5 63 N6 #6 45 O7 #7 32 O8 #8 32
N9 #9 10 C10 #10 3 N11 #11 10 C12 #12 1
C13 #13 1 O14 #14 7 H4 #15 5 H11 #16 28
H121 #17 5 H122 #18 5 H131 #19 5 H132 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 O7 #7 0.000 O8 #8 0.000
N9 #9 0.000 C10 #10 0.000 N11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 H4 #15 0.000 H11 #16 0.000
H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 0.442 N3 #3 -0.565 C4 #4 0.077
C5 #5 0.120 N6 #6 0.960 O7 #7 -0.520 O8 #8 -0.520
N9 #9 -0.424 C10 #10 0.690 N11 #11 -0.730 C12 #12 0.300
C13 #13 0.300 O14 #14 -0.570 H4 #15 0.150 H11 #16 0.370
H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -49.57594
Bond Stretching 1.13802
Angle Bending 16.25745
Out-of-Plane Bending -0.68183
Stretch-Bend -1.59340
Bond Torsion
Rotatable Bonds 0.05248
Ring Bonds 4.64993
Total Torsion 4.70241
Nonbonded
vdW Repulsion 28.17613
vdW Attraction -16.54656
Net vdW 11.62957
Electrostatic -81.02817
RMS gradient = 4.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.712 1.717 -0.005 0.006 3.589
S1 #1 C5 #5 44 63 0 1.695 1.717 -0.022 0.134 3.589
C2 #2 N3 #3 63 66 0 1.319 1.313 0.006 0.023 8.326
C2 #2 N9 #9 63 10 0 1.377 1.369 0.008 0.030 6.137
N3 #3 C4 #4 66 64 0 1.384 1.369 0.015 0.071 4.456
C4 #4 C5 #5 64 63 0 1.373 1.377 -0.004 0.009 7.118
C4 #4 H4 #15 64 5 0 1.084 1.080 0.004 0.008 5.506
C5 #5 N6 #6 63 45 0 1.427 1.411 0.016 0.092 5.119
N6 #6 O7 #7 45 32 0 1.237 1.233 0.004 0.009 9.420
N6 #6 O8 #8 45 32 0 1.239 1.233 0.006 0.020 9.420
N9 #9 C10 #10 10 3 0 1.400 1.369 0.031 0.376 5.829
N9 #9 C13 #13 10 1 0 1.447 1.436 0.011 0.037 4.664
C10 #10 N11 #11 3 10 0 1.395 1.369 0.026 0.265 5.829
C10 #10 O14 #14 3 7 0 1.219 1.222 -0.003 0.011 12.950
N11 #11 C12 #12 10 1 0 1.433 1.436 -0.003 0.002 4.664
N11 #11 H11 #16 10 28 0 1.012 1.015 -0.003 0.003 6.663
C12 #12 C13 #13 1 1 0 1.519 1.508 0.011 0.037 4.258
C12 #12 H121 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #12 H122 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #13 H132 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.1380
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.546 88.495 1.051 0.047 1.962
S1 C2 #2 N3 44 63 66 0 115.368 114.516 0.852 0.014 0.854
S1 C2 #2 N9 44 63 10 0 122.009 115.732 6.277 0.919 1.112
N3 C2 #2 N9 66 63 10 0 122.621 127.617 -4.996 0.556 0.981
C2 N3 #3 C4 63 66 64 0 109.739 103.779 5.960 0.900 1.206
N3 C4 #4 C5 66 64 63 0 114.522 111.621 2.901 0.188 1.038
N3 C4 #4 H4 66 64 5 0 119.397 120.478 -1.081 0.018 0.699
C5 C4 #4 H4 63 64 5 0 126.080 126.170 -0.090 0.000 0.501
S1 C5 #5 C4 44 63 64 0 110.824 108.480 2.344 0.101 0.853
S1 C5 #5 N6 44 63 45 0 122.231 114.633 7.598 1.348 1.125
C4 C5 #5 N6 64 63 45 0 126.945 122.725 4.220 0.356 0.940
C5 N6 #6 O7 63 45 32 0 118.442 116.765 1.677 0.081 1.335
C5 N6 #6 O8 63 45 32 0 116.140 116.765 -0.625 0.011 1.335
O7 N6 #6 O8 32 45 32 0 125.417 128.036 -2.619 0.225 1.467
C2 N9 #9 C10 63 10 3 0 126.093 115.381 10.712 2.539 1.091
C2 N9 #9 C13 63 10 1 0 123.514 122.185 1.329 0.036 0.949
C10 N9 #9 C13 3 10 1 0 110.239 119.600 -9.361 1.680 0.821
N9 C10 #10 N11 10 3 10 0 107.484 114.923 -7.439 2.057 1.612
N9 C10 #10 O14 10 3 7 0 130.623 127.152 3.471 0.234 0.907
N11 C10 #10 O14 10 3 7 0 121.888 127.152 -5.264 0.571 0.907
C10 N11 #11 C12 3 10 1 0 110.677 119.600 -8.923 1.522 0.821
C10 N11 #11 H11 3 10 28 0 118.407 120.277 -1.870 0.045 0.575
C12 N11 #11 H11 1 10 28 0 125.761 120.066 5.695 0.377 0.552
N11 C12 #12 C13 10 1 1 0 103.569 109.960 -6.391 0.982 1.050
N11 C12 #12 H121 10 1 5 0 110.645 107.646 2.999 0.143 0.740
N11 C12 #12 H122 10 1 5 0 107.843 107.646 0.197 0.001 0.740
C13 C12 #12 H121 1 1 5 0 113.457 110.549 2.908 0.115 0.636
C13 C12 #12 H122 1 1 5 0 111.430 110.549 0.881 0.011 0.636
H121 C12 #12 H122 5 1 5 0 109.630 108.836 0.794 0.007 0.516
N9 C13 #13 C12 10 1 1 0 103.900 109.960 -6.060 0.881 1.050
N9 C13 #13 H131 10 1 5 0 108.260 107.646 0.614 0.006 0.740
N9 C13 #13 H132 10 1 5 0 111.537 107.646 3.891 0.239 0.740
C12 C13 #13 H131 1 1 5 0 111.150 110.549 0.601 0.005 0.636
C12 C13 #13 H132 1 1 5 0 112.111 110.549 1.562 0.034 0.636
H131 C13 #13 H132 5 1 5 0 109.711 108.836 0.875 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 16.2575
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.546 1.051 -0.005 -0.008 0.591
C5 S1 #1 C2 63 44 63 0 89.546 1.051 -0.022 -0.035 0.591
S1 C2 #2 N3 44 63 66 0 115.368 0.852 -0.005 -0.006 0.542
N3 C2 #2 S1 66 63 44 0 115.368 0.852 0.006 0.005 0.365
S1 C2 #2 N9 44 63 10 0 122.009 6.277 -0.005 -0.038 0.500
N9 C2 #2 S1 10 63 44 0 122.009 6.277 0.008 0.039 0.300
N3 C2 #2 N9 66 63 10 0 122.621 -4.996 0.006 -0.023 0.300
N9 C2 #2 N3 10 63 66 0 122.621 -4.996 0.008 -0.031 0.300
C2 N3 #3 C4 63 66 64 0 109.739 5.960 0.006 0.020 0.213
C4 N3 #3 C2 64 66 63 0 109.739 5.960 0.015 -0.039 -0.173
N3 C4 #4 C5 66 64 63 0 114.522 2.901 0.015 0.009 0.078
C5 C4 #4 N3 63 64 66 0 114.522 2.901 -0.004 -0.005 0.171
N3 C4 #4 H4 66 64 5 0 119.397 -1.081 0.015 -0.019 0.452
H4 C4 #4 N3 5 64 66 0 119.397 -1.081 0.004 -0.001 0.113
C5 C4 #4 H4 63 64 5 0 126.080 -0.090 -0.004 0.000 0.345
H4 C4 #4 C5 5 64 63 0 126.080 -0.090 0.004 0.000 0.086
S1 C5 #5 C4 44 63 64 0 110.824 2.344 -0.022 -0.076 0.581
C4 C5 #5 S1 64 63 44 0 110.824 2.344 -0.004 -0.010 0.426
S1 C5 #5 N6 44 63 45 0 122.231 7.598 -0.022 -0.213 0.500
N6 C5 #5 S1 45 63 44 0 122.231 7.598 0.016 0.092 0.300
C4 C5 #5 N6 64 63 45 0 126.945 4.220 -0.004 -0.013 0.300
N6 C5 #5 C4 45 63 64 0 126.945 4.220 0.016 0.051 0.300
C5 N6 #6 O7 63 45 32 0 118.442 1.677 0.016 0.020 0.300
O7 N6 #6 C5 32 45 63 0 118.442 1.677 0.004 0.005 0.300
C5 N6 #6 O8 63 45 32 0 116.140 -0.625 0.016 -0.008 0.300
O8 N6 #6 C5 32 45 63 0 116.140 -0.625 0.006 -0.003 0.300
O7 N6 #6 O8 32 45 32 0 125.417 -2.619 0.004 -0.007 0.300
O8 N6 #6 O7 32 45 32 0 125.417 -2.619 0.006 -0.011 0.300
C2 N9 #9 C10 63 10 3 0 126.093 10.712 0.008 0.067 0.300
C10 N9 #9 C2 3 10 63 0 126.093 10.712 0.031 0.249 0.300
C2 N9 #9 C13 63 10 1 0 123.514 1.329 0.008 0.008 0.300
C13 N9 #9 C2 1 10 63 0 123.514 1.329 0.011 0.011 0.300
C10 N9 #9 C13 3 10 1 0 110.239 -9.361 0.031 -0.247 0.340
C13 N9 #9 C10 1 10 3 0 110.239 -9.361 0.011 0.005 -0.021
N9 C10 #10 N11 10 3 10 0 107.484 -7.439 0.031 -0.606 1.050
N11 C10 #10 N9 10 3 10 0 107.484 -7.439 0.026 -0.506 1.050
N9 C10 #10 O14 10 3 7 0 130.623 3.471 0.031 0.095 0.353
O14 C10 #10 N9 7 3 10 0 130.623 3.471 -0.003 -0.023 0.771
N11 C10 #10 O14 10 3 7 0 121.888 -5.264 0.026 -0.120 0.353
O14 C10 #10 N11 7 3 10 0 121.888 -5.264 -0.003 0.034 0.771
C10 N11 #11 C12 3 10 1 0 110.677 -8.923 0.026 -0.197 0.340
C12 N11 #11 C10 1 10 3 0 110.677 -8.923 -0.003 -0.001 -0.021
C10 N11 #11 H11 3 10 28 0 118.407 -1.870 0.026 -0.017 0.137
H11 N11 #11 C10 28 10 3 0 118.407 -1.870 -0.003 0.001 0.066
C12 N11 #11 H11 1 10 28 0 125.761 5.695 -0.003 -0.006 0.155
H11 N11 #11 C12 28 10 1 0 125.761 5.695 -0.003 0.002 -0.051
N11 C12 #12 C13 10 1 1 0 103.569 -6.391 -0.003 0.014 0.338
C13 C12 #12 N11 1 1 10 0 103.569 -6.391 0.011 -0.033 0.187
N11 C12 #12 H121 10 1 5 0 110.645 2.999 -0.003 -0.005 0.261
H121 C12 #12 N11 5 1 10 0 110.645 2.999 0.000 0.000 0.043
N11 C12 #12 H122 10 1 5 0 107.843 0.197 -0.003 0.000 0.261
H122 C12 #12 N11 5 1 10 0 107.843 0.197 0.002 0.000 0.043
C13 C12 #12 H121 1 1 5 0 113.457 2.908 0.011 0.018 0.227
H121 C12 #12 C13 5 1 1 0 113.457 2.908 0.000 0.000 0.070
C13 C12 #12 H122 1 1 5 0 111.430 0.881 0.011 0.006 0.227
H122 C12 #12 C13 5 1 1 0 111.430 0.881 0.002 0.000 0.070
H121 C12 #12 H122 5 1 5 0 109.630 0.794 0.000 0.000 0.115
H122 C12 #12 H121 5 1 5 0 109.630 0.794 0.002 0.000 0.115
N9 C13 #13 C12 10 1 1 0 103.900 -6.060 0.011 -0.054 0.338
C12 C13 #13 N9 1 1 10 0 103.900 -6.060 0.011 -0.032 0.187
N9 C13 #13 H131 10 1 5 0 108.260 0.614 0.011 0.004 0.261
H131 C13 #13 N9 5 1 10 0 108.260 0.614 0.003 0.000 0.043
N9 C13 #13 H132 10 1 5 0 111.537 3.891 0.011 0.027 0.261
H132 C13 #13 N9 5 1 10 0 111.537 3.891 0.001 0.001 0.043
C12 C13 #13 H131 1 1 5 0 111.150 0.601 0.011 0.004 0.227
H131 C13 #13 C12 5 1 1 0 111.150 0.601 0.003 0.000 0.070
C12 C13 #13 H132 1 1 5 0 112.111 1.562 0.011 0.010 0.227
H132 C13 #13 C12 5 1 1 0 112.111 1.562 0.001 0.000 0.070
H131 C13 #13 H132 5 1 5 0 109.711 0.875 0.003 0.001 0.115
H132 C13 #13 H131 5 1 5 0 109.711 0.875 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5934
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N3 N9 #9 44 63 66 10 0.421 0.000 0.050
S1 C2 N9 N3 #3 44 63 10 66 -0.449 0.000 0.050
N3 C2 N9 S1 #1 66 63 10 44 0.452 0.000 0.050
N3 C4 C5 H4 #15 66 64 63 5 0.000 0.000 0.043
N3 C4 H4 C5 #5 66 64 5 63 0.000 0.000 0.043
C5 C4 H4 N3 #3 63 64 5 66 0.061 0.000 0.043
S1 C5 C4 N6 #6 44 63 64 45 0.000 0.000 0.050
S1 C5 N6 C4 #4 44 63 45 64 0.062 0.000 0.050
C4 C5 N6 S1 #1 64 63 45 44 -0.066 0.000 0.050
C5 N6 O7 O8 #8 63 45 32 32 0.000 0.000 0.150
C5 N6 O8 O7 #7 63 45 32 32 0.000 0.000 0.150
O7 N6 O8 C5 #5 32 45 32 63 0.000 0.000 0.150
C2 N9 C10 C13 #13 63 10 3 1 4.116 -0.007 -0.020
C2 N9 C13 C10 #10 63 10 1 3 -3.989 -0.007 -0.020
C10 N9 C13 C2 #2 3 10 1 63 3.544 -0.006 -0.020
N9 C10 N11 O14 #14 10 3 10 7 0.644 0.001 0.113
N9 C10 O14 N11 #11 10 3 7 10 -0.810 0.002 0.113
N11 C10 O14 N9 #9 10 3 7 10 0.724 0.001 0.113
C10 N11 C12 H11 #16 3 10 1 28 20.875 -0.191 -0.020
C10 N11 H11 C12 #12 3 10 28 1 -22.273 -0.218 -0.020
C12 N11 H11 C10 #10 1 10 28 3 24.258 -0.258 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6818
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.363 0.000 0.000 7.000 0.000
S1 C2 #2 N9 #9 C10 44 63 10 3 0 -3.731 0.025 0.000 6.000 0.000
S1 C2 #2 N9 #9 C13 44 63 10 1 0 -178.792 0.003 0.000 6.000 0.000
S1 C5 #5 C4 #4 N3 44 63 64 66 0 0.014 0.000 0.000 7.000 0.000
S1 C5 #5 C4 #4 H4 44 63 64 5 0 179.947 0.000 0.000 7.000 0.000
S1 C5 #5 N6 #6 O7 44 63 45 32 0 -0.282 0.000 0.000 1.800 0.000
S1 C5 #5 N6 #6 O8 44 63 45 32 0 179.774 0.000 0.000 1.800 0.000
C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.155 0.000 0.000 7.000 0.000
C2 S1 #1 C5 #5 N6 63 44 63 45 0 -179.912 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.238 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 H4 63 66 64 5 0 179.824 0.000 0.000 7.000 0.000
C2 N9 #9 C10 #10 N11 63 10 3 10 0 -178.197 0.006 0.000 6.000 0.000
C2 N9 #9 C10 #10 O14 63 10 3 7 0 2.652 0.013 0.000 6.000 0.000
C2 N9 #9 C13 #13 C12 63 10 1 1 0 -170.245 0.019 0.000 0.000 0.300
C2 N9 #9 C13 #13 H131 63 10 1 5 0 71.522 0.026 0.000 0.000 0.300
C2 N9 #9 C13 #13 H132 63 10 1 5 0 -49.278 0.023 0.000 0.000 0.300
N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.309 0.000 0.000 7.000 0.000
N3 C2 #2 N9 #9 C10 66 63 10 3 0 176.802 0.019 0.000 6.000 0.000
N3 C2 #2 N9 #9 C13 66 63 10 1 0 1.741 0.006 0.000 6.000 0.000
N3 C4 #4 C5 #5 N6 66 64 63 45 0 -179.915 0.000 0.000 7.000 0.000
C4 N3 #3 C2 #2 N9 64 66 63 10 0 179.863 0.000 0.000 7.000 0.000
C4 C5 #5 N6 #6 O7 64 63 45 32 0 179.640 0.000 0.000 1.800 0.000
C4 C5 #5 N6 #6 O8 64 63 45 32 0 -0.304 0.000 0.000 1.800 0.000
C5 S1 #1 C2 #2 N9 63 44 63 10 0 -179.812 0.000 0.000 7.000 0.000
N6 C5 #5 C4 #4 H4 45 63 64 5 0 0.017 0.000 0.000 7.000 0.000
N9 C10 #10 N11 #11 C12 10 3 10 1 5 -11.075 0.221 0.000 6.000 0.000
N9 C10 #10 N11 #11 H11 10 3 10 28 0 -167.177 0.312 0.000 3.495 1.291
N9 C13 #13 C12 #12 N11 10 1 1 10 5 -19.546 1.245 0.200 -0.800 1.500
N9 C13 #13 C12 #12 H121 10 1 1 5 0 -139.553 0.325 0.000 0.000 0.427
N9 C13 #13 C12 #12 H122 10 1 1 5 0 96.134 0.281 0.000 0.000 0.427
C10 N9 #9 C13 #13 C12 3 10 1 1 5 14.008 0.000 0.000 0.000 0.000
C10 N9 #9 C13 #13 H131 3 10 1 5 0 -104.226 0.507 -2.099 1.363 0.021
C10 N9 #9 C13 #13 H132 3 10 1 5 0 134.974 0.392 -2.099 1.363 0.021
C10 N11 #11 C12 #12 C13 3 10 1 1 5 19.235 0.000 0.000 0.000 0.000
C10 N11 #11 C12 #12 H121 3 10 1 5 0 141.141 0.319 -2.099 1.363 0.021
C10 N11 #11 C12 #12 H122 3 10 1 5 0 -98.964 0.459 -2.099 1.363 0.021
N11 C10 #10 N9 #9 C13 10 3 10 1 5 -2.584 0.012 0.000 6.000 0.000
N11 C12 #12 C13 #13 H131 10 1 1 5 0 96.675 0.287 0.000 0.000 0.427
N11 C12 #12 C13 #13 H132 10 1 1 5 0 -140.126 0.319 0.000 0.000 0.427
C12 N11 #11 C10 #10 O14 1 10 3 7 0 168.166 0.248 -0.319 6.294 -0.147
C13 N9 #9 C10 #10 O14 1 10 3 7 0 178.264 0.005 -0.319 6.294 -0.147
C13 C12 #12 N11 #11 H11 1 1 10 28 0 173.187 0.007 0.552 -0.380 0.326
O14 C10 #10 N11 #11 H11 7 3 10 28 0 12.064 1.226 1.435 4.975 -0.454
H11 N11 #11 C12 #12 H121 28 10 1 5 0 -64.907 -0.434 -0.616 0.000 0.274
H11 N11 #11 C12 #12 H122 28 10 1 5 0 54.988 -0.480 -0.616 0.000 0.274
H121 C12 #12 C13 #13 H131 5 1 1 5 0 -23.331 0.266 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H132 5 1 1 5 0 99.867 -0.993 0.284 -1.386 0.314
H122 C12 #12 C13 #13 H131 5 1 1 5 0 -147.644 -0.199 0.284 -1.386 0.314
H122 C12 #12 C13 #13 H132 5 1 1 5 0 -24.446 0.236 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.7024
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-69.346 11.630 28.176 -16.547 -81.028 0.052
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N6 #6 C2 #2 3.806 -0.046 0.184 -0.230 27.412 4.115 0.069
N6 #6 N3 #3 3.692 -0.063 0.116 -0.180 -36.124 3.850 0.068
O7 #7 S1 #1 2.940 3.018 4.998 -1.980 3.465 4.075 0.120
O7 #7 C2 #2 4.399 -0.048 0.016 -0.064 -17.159 3.955 0.064
O7 #7 C4 #4 3.584 -0.024 0.220 -0.245 -2.751 3.955 0.064
O8 #8 S1 #1 3.841 -0.100 0.253 -0.353 2.663 4.075 0.120
O8 #8 N3 #3 4.161 -0.047 0.012 -0.059 23.179 3.620 0.074
O8 #8 C4 #4 2.798 2.028 3.231 -1.204 -3.511 3.955 0.064
N9 #9 C4 #4 3.530 0.041 0.376 -0.335 -2.278 4.055 0.068
N9 #9 C5 #5 3.754 -0.046 0.179 -0.225 -3.332 4.055 0.068
C10 #10 S1 #1 3.127 2.201 3.943 -1.741 -4.327 4.198 0.129
C10 #10 N3 #3 3.676 -0.063 0.110 -0.172 -26.075 3.823 0.067
C10 #10 C4 #4 4.680 -0.044 0.012 -0.056 3.739 4.095 0.067
C10 #10 C5 #5 4.578 -0.049 0.016 -0.064 5.941 4.095 0.067
N11 #11 S1 #1 4.498 -0.109 0.048 -0.156 4.265 4.162 0.130
N11 #11 C2 #2 3.590 0.008 0.308 -0.300 -22.086 4.055 0.068
C12 #12 S1 #1 4.996 -0.067 0.012 -0.079 -1.580 4.180 0.128
C12 #12 C2 #2 3.667 -0.017 0.248 -0.265 8.890 4.075 0.067
C12 #12 N3 #3 4.325 -0.045 0.012 -0.057 -12.878 3.795 0.067
C13 #13 S1 #1 4.071 -0.125 0.179 -0.305 -1.451 4.180 0.128
C13 #13 N3 #3 2.889 0.858 1.647 -0.789 -14.376 3.795 0.067
C13 #13 C4 #4 4.256 -0.062 0.038 -0.100 1.787 4.075 0.067
O14 #14 S1 #1 2.961 2.349 4.029 -1.681 5.029 4.040 0.113
O14 #14 C2 #2 3.011 0.674 1.342 -0.668 -20.504 3.916 0.061
O14 #14 C12 #12 3.473 -0.046 0.173 -0.218 -12.093 3.747 0.067
O14 #14 C13 #13 3.530 -0.055 0.141 -0.196 -11.899 3.747 0.067
H4 #15 S1 #1 3.590 -0.022 0.138 -0.160 -0.821 3.929 0.044
H4 #15 C2 #2 3.219 0.040 0.183 -0.143 5.053 3.793 0.025
H4 #15 N6 #6 2.881 0.222 0.487 -0.265 12.235 3.667 0.028
H4 #15 O8 #8 2.684 0.219 0.520 -0.301 -9.475 3.368 0.034
H11 #16 C13 #13 3.307 -0.033 0.029 -0.062 8.238 3.276 0.033
H11 #16 O14 #14 2.532 -0.018 0.012 -0.030 -20.340 2.443 0.019
H121 #17 N9 #9 3.227 -0.011 0.102 -0.113 0.000 3.563 0.030
H121 #17 C10 #10 3.189 0.010 0.138 -0.128 0.000 3.633 0.027
H121 #17 H11 #16 2.611 -0.016 0.049 -0.065 0.000 2.792 0.021
H122 #18 N9 #9 2.908 0.123 0.345 -0.223 0.000 3.563 0.030
H122 #18 C10 #10 2.886 0.185 0.429 -0.245 0.000 3.633 0.027
H122 #18 H11 #16 2.520 -0.007 0.076 -0.082 0.000 2.792 0.021
H131 #19 C2 #2 2.855 0.366 0.675 -0.310 0.000 3.793 0.025
H131 #19 N3 #3 3.035 -0.009 0.123 -0.132 0.000 3.368 0.034
H131 #19 C10 #10 2.941 0.132 0.348 -0.216 0.000 3.633 0.027
H131 #19 N11 #11 2.895 0.133 0.362 -0.229 0.000 3.563 0.030
H131 #19 H121 #17 2.385 0.120 0.299 -0.179 0.000 2.970 0.022
H131 #19 H122 #18 3.033 -0.021 0.016 -0.038 0.000 2.970 0.022
H132 #20 C2 #2 2.763 0.551 0.932 -0.381 0.000 3.793 0.025
H132 #20 N3 #3 2.777 0.112 0.348 -0.235 0.000 3.368 0.034
H132 #20 C10 #10 3.177 0.013 0.144 -0.131 0.000 3.633 0.027
H132 #20 N11 #11 3.206 -0.007 0.111 -0.118 0.000 3.563 0.030
H132 #20 H121 #17 2.825 -0.019 0.041 -0.060 0.000 2.970 0.022
H132 #20 H122 #18 2.370 0.133 0.320 -0.186 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO 981051407
New Structure Name/Conformational Index: COBKIN01
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 O=CN O3 #3 OC=O O4 #4 O=CO
N1 #5 NR N2 #6 NC=O C1 #7 CR3R C2 #8 CR3R
C3 #9 C=ON C4 #10 COO C5 #11 CR C6 #12 CR
C7 #13 CR H1 #14 HNCO H2 #15 HNCO H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC
H12 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 7
N1 #5 8 N2 #6 10 C1 #7 22 C2 #8 22
C3 #9 3 C4 #10 3 C5 #11 1 C6 #12 1
C7 #13 1 H1 #14 28 H2 #15 28 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5
H12 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.180 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570
N1 #5 -0.416 N2 #6 -0.800 C1 #7 0.158 C2 #8 -0.042
C3 #9 0.630 C4 #10 0.720 C5 #11 0.280 C6 #12 0.000
C7 #13 0.280 H1 #14 0.370 H2 #15 0.370 H3 #16 0.100
H4 #17 0.100 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.80522
Bond Stretching 1.21118
Angle Bending 4.80062
Out-of-Plane Bending -0.38862
Stretch-Bend 0.33221
Bond Torsion
Rotatable Bonds 0.63547
Ring Bonds 3.96229
Total Torsion 4.59776
Nonbonded
vdW Repulsion 30.81228
vdW Attraction -19.69449
Net vdW 11.11779
Electrostatic -11.86574
RMS gradient = 3.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #5 6 8 0 1.459 1.450 0.009 0.030 5.059
O1 #1 C7 #13 6 1 0 1.423 1.418 0.005 0.008 5.047
O2 #2 C3 #9 7 3 0 1.225 1.222 0.003 0.006 12.950
O3 #3 C4 #10 6 3 0 1.365 1.355 0.010 0.039 5.801
O3 #3 C5 #11 6 1 0 1.434 1.418 0.016 0.085 5.047
O4 #4 C4 #10 7 3 0 1.225 1.222 0.003 0.008 12.950
N1 #5 C1 #7 8 22 0 1.500 1.457 0.043 0.510 4.223
N1 #5 C2 #8 8 22 0 1.454 1.457 -0.003 0.003 4.223
N2 #6 C3 #9 10 3 0 1.369 1.369 0.000 0.000 5.829
N2 #6 H1 #14 10 28 0 1.012 1.015 -0.003 0.003 6.663
N2 #6 H2 #15 10 28 0 1.010 1.015 -0.005 0.011 6.663
C1 #7 C2 #8 22 22 0 1.520 1.499 0.021 0.118 3.969
C1 #7 C3 #9 22 3 0 1.491 1.465 0.026 0.207 4.593
C1 #7 C4 #10 22 3 0 1.486 1.465 0.021 0.146 4.593
C2 #8 H3 #16 22 5 0 1.084 1.082 0.002 0.002 5.191
C2 #8 H4 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
C5 #11 C6 #12 1 1 0 1.517 1.508 0.009 0.026 4.258
C5 #11 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #11 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H10 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #12 H11 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #13 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2112
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 C7 8 6 1 0 108.073 105.422 2.651 0.246 1.629
C4 O3 #3 C5 3 6 1 0 115.539 108.055 7.484 1.074 0.923
O1 N1 #5 C1 6 8 22 0 110.308 107.100 3.208 0.321 1.456
O1 N1 #5 C2 6 8 22 0 107.503 107.100 0.403 0.005 1.456
C1 N1 #5 C2 22 8 22 3 61.909 57.087 4.822 0.103 0.209
C3 N2 #6 H1 3 10 28 0 119.259 120.277 -1.018 0.013 0.575
C3 N2 #6 H2 3 10 28 0 117.970 120.277 -2.307 0.068 0.575
H1 N2 #6 H2 28 10 28 0 119.512 115.630 3.882 0.140 0.435
N1 C1 #7 C2 8 22 22 3 57.561 61.507 -3.946 0.062 0.176
N1 C1 #7 C3 8 22 3 0 114.397 112.261 2.136 0.106 1.072
N1 C1 #7 C4 8 22 3 0 117.241 112.261 4.980 0.563 1.072
C2 C1 #7 C3 22 22 3 0 116.967 119.252 -2.285 0.100 0.861
C2 C1 #7 C4 22 22 3 0 118.551 119.252 -0.701 0.009 0.861
C3 C1 #7 C4 3 22 3 0 117.986 122.977 -4.991 0.463 0.819
N1 C2 #8 C1 8 22 22 3 60.530 61.507 -0.977 0.004 0.176
N1 C2 #8 H3 8 22 5 0 118.183 115.758 2.425 0.079 0.621
N1 C2 #8 H4 8 22 5 0 116.307 115.758 0.549 0.004 0.621
C1 C2 #8 H3 22 22 5 0 118.616 117.875 0.741 0.007 0.583
C1 C2 #8 H4 22 22 5 0 118.168 117.875 0.293 0.001 0.583
H3 C2 #8 H4 5 22 5 0 114.554 114.938 -0.384 0.001 0.242
O2 C3 #9 N2 7 3 10 0 121.662 127.152 -5.490 0.622 0.907
O2 C3 #9 C1 7 3 22 0 121.642 121.851 -0.209 0.001 1.093
N2 C3 #9 C1 10 3 22 0 116.688 113.651 3.037 0.213 1.076
O3 C4 #10 O4 6 3 7 0 125.614 124.425 1.189 0.035 1.155
O3 C4 #10 C1 6 3 22 0 111.745 110.826 0.919 0.023 1.276
O4 C4 #10 C1 7 3 22 0 122.633 121.851 0.782 0.015 1.093
O3 C5 #11 C6 6 1 1 0 110.025 108.133 1.892 0.077 0.992
O3 C5 #11 H8 6 1 5 0 111.448 108.577 2.871 0.138 0.781
O3 C5 #11 H9 6 1 5 0 107.005 108.577 -1.572 0.043 0.781
C6 C5 #11 H8 1 1 5 0 111.527 110.549 0.978 0.013 0.636
C6 C5 #11 H9 1 1 5 0 109.619 110.549 -0.930 0.012 0.636
H8 C5 #11 H9 5 1 5 0 107.058 108.836 -1.778 0.036 0.516
C5 C6 #12 H10 1 1 5 0 110.542 110.549 -0.007 0.000 0.636
C5 C6 #12 H11 1 1 5 0 110.785 110.549 0.236 0.001 0.636
C5 C6 #12 H12 1 1 5 0 111.044 110.549 0.495 0.003 0.636
H10 C6 #12 H11 5 1 5 0 108.854 108.836 0.018 0.000 0.516
H10 C6 #12 H12 5 1 5 0 106.864 108.836 -1.972 0.045 0.516
H11 C6 #12 H12 5 1 5 0 108.636 108.836 -0.200 0.000 0.516
O1 C7 #13 H5 6 1 5 0 110.477 108.577 1.900 0.061 0.781
O1 C7 #13 H6 6 1 5 0 110.532 108.577 1.955 0.065 0.781
O1 C7 #13 H7 6 1 5 0 108.263 108.577 -0.314 0.002 0.781
H5 C7 #13 H6 5 1 5 0 110.332 108.836 1.496 0.025 0.516
H5 C7 #13 H7 5 1 5 0 108.545 108.836 -0.291 0.001 0.516
H6 C7 #13 H7 5 1 5 0 108.622 108.836 -0.214 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.8006
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 C7 8 6 1 0 108.073 2.651 0.009 0.018 0.300
C7 O1 #1 N1 1 6 8 0 108.073 2.651 0.005 0.009 0.300
C4 O3 #3 C5 3 6 1 0 115.539 7.484 0.010 0.046 0.252
C5 O3 #3 C4 1 6 3 0 115.539 7.484 0.016 -0.045 -0.153
O1 N1 #5 C1 6 8 22 0 110.308 3.208 0.009 0.022 0.300
C1 N1 #5 O1 22 8 6 0 110.308 3.208 0.043 0.103 0.300
O1 N1 #5 C2 6 8 22 0 107.503 0.403 0.009 0.003 0.300
C2 N1 #5 O1 22 8 6 0 107.503 0.403 -0.003 -0.001 0.300
C1 N1 #5 C2 22 8 22 5 61.909 4.822 0.043 0.155 0.300
C2 N1 #5 C1 22 8 22 5 61.909 4.822 -0.003 -0.011 0.300
C3 N2 #6 H1 3 10 28 0 119.259 -1.018 0.000 0.000 0.137
H1 N2 #6 C3 28 10 3 0 119.259 -1.018 -0.003 0.000 0.066
C3 N2 #6 H2 3 10 28 0 117.970 -2.307 0.000 0.000 0.137
H2 N2 #6 C3 28 10 3 0 117.970 -2.307 -0.005 0.002 0.066
H1 N2 #6 H2 28 10 28 0 119.512 3.882 -0.003 -0.002 0.081
H2 N2 #6 H1 28 10 28 0 119.512 3.882 -0.005 -0.004 0.081
N1 C1 #7 C2 8 22 22 5 57.561 -3.946 0.043 -0.127 0.300
C2 C1 #7 N1 22 22 8 5 57.561 -3.946 0.021 -0.062 0.300
N1 C1 #7 C3 8 22 3 0 114.397 2.136 0.043 0.069 0.300
C3 C1 #7 N1 3 22 8 0 114.397 2.136 0.026 0.041 0.300
N1 C1 #7 C4 8 22 3 0 117.241 4.980 0.043 0.160 0.300
C4 C1 #7 N1 3 22 8 0 117.241 4.980 0.021 0.081 0.300
C2 C1 #7 C3 22 22 3 0 116.967 -2.285 0.021 -0.036 0.300
C3 C1 #7 C2 3 22 22 0 116.967 -2.285 0.026 -0.044 0.300
C2 C1 #7 C4 22 22 3 0 118.551 -0.701 0.021 -0.011 0.300
C4 C1 #7 C2 3 22 22 0 118.551 -0.701 0.021 -0.011 0.300
C3 C1 #7 C4 3 22 3 0 117.986 -4.991 0.026 -0.097 0.300
C4 C1 #7 C3 3 22 3 0 117.986 -4.991 0.021 -0.081 0.300
N1 C2 #8 C1 8 22 22 5 60.530 -0.977 -0.003 0.002 0.300
C1 C2 #8 N1 22 22 8 5 60.530 -0.977 0.021 -0.015 0.300
N1 C2 #8 H3 8 22 5 0 118.183 2.425 -0.003 -0.006 0.300
H3 C2 #8 N1 5 22 8 0 118.183 2.425 0.002 0.001 0.100
N1 C2 #8 H4 8 22 5 0 116.307 0.549 -0.003 -0.001 0.300
H4 C2 #8 N1 5 22 8 0 116.307 0.549 0.001 0.000 0.100
C1 C2 #8 H3 22 22 5 0 118.616 0.741 0.021 0.004 0.108
H3 C2 #8 C1 5 22 22 0 118.616 0.741 0.002 0.001 0.181
C1 C2 #8 H4 22 22 5 0 118.168 0.293 0.021 0.002 0.108
H4 C2 #8 C1 5 22 22 0 118.168 0.293 0.001 0.000 0.181
H3 C2 #8 H4 5 22 5 0 114.554 -0.384 0.002 -0.001 0.254
H4 C2 #8 H3 5 22 5 0 114.554 -0.384 0.001 0.000 0.254
O2 C3 #9 N2 7 3 10 0 121.662 -5.490 0.003 -0.027 0.771
N2 C3 #9 O2 10 3 7 0 121.662 -5.490 0.000 0.002 0.353
O2 C3 #9 C1 7 3 22 0 121.642 -0.209 0.003 0.000 0.300
C1 C3 #9 O2 22 3 7 0 121.642 -0.209 0.026 -0.004 0.300
N2 C3 #9 C1 10 3 22 0 116.688 3.037 0.000 -0.001 0.300
C1 C3 #9 N2 22 3 10 0 116.688 3.037 0.026 0.059 0.300
O3 C4 #10 O4 6 3 7 0 125.614 1.189 0.010 0.014 0.494
O4 C4 #10 O3 7 3 6 0 125.614 1.189 0.003 0.005 0.578
O3 C4 #10 C1 6 3 22 0 111.745 0.919 0.010 0.007 0.300
C1 C4 #10 O3 22 3 6 0 111.745 0.919 0.021 0.015 0.300
O4 C4 #10 C1 7 3 22 0 122.633 0.782 0.003 0.002 0.300
C1 C4 #10 O4 22 3 7 0 122.633 0.782 0.021 0.013 0.300
O3 C5 #11 C6 6 1 1 0 110.025 1.892 0.016 0.031 0.417
C6 C5 #11 O3 1 1 6 0 110.025 1.892 0.009 0.008 0.173
O3 C5 #11 H8 6 1 5 0 111.448 2.871 0.016 0.049 0.436
H8 C5 #11 O3 5 1 6 0 111.448 2.871 0.003 0.000 0.013
O3 C5 #11 H9 6 1 5 0 107.005 -1.572 0.016 -0.027 0.436
H9 C5 #11 O3 5 1 6 0 107.005 -1.572 0.002 0.000 0.013
C6 C5 #11 H8 1 1 5 0 111.527 0.978 0.009 0.005 0.227
H8 C5 #11 C6 5 1 1 0 111.527 0.978 0.003 0.001 0.070
C6 C5 #11 H9 1 1 5 0 109.619 -0.930 0.009 -0.005 0.227
H9 C5 #11 C6 5 1 1 0 109.619 -0.930 0.002 0.000 0.070
H8 C5 #11 H9 5 1 5 0 107.058 -1.778 0.003 -0.002 0.115
H9 C5 #11 H8 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115
C5 C6 #12 H10 1 1 5 0 110.542 -0.007 0.009 0.000 0.227
H10 C6 #12 C5 5 1 1 0 110.542 -0.007 0.002 0.000 0.070
C5 C6 #12 H11 1 1 5 0 110.785 0.236 0.009 0.001 0.227
H11 C6 #12 C5 5 1 1 0 110.785 0.236 0.001 0.000 0.070
C5 C6 #12 H12 1 1 5 0 111.044 0.495 0.009 0.003 0.227
H12 C6 #12 C5 5 1 1 0 111.044 0.495 0.002 0.000 0.070
H10 C6 #12 H11 5 1 5 0 108.854 0.018 0.002 0.000 0.115
H11 C6 #12 H10 5 1 5 0 108.854 0.018 0.001 0.000 0.115
H10 C6 #12 H12 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115
H12 C6 #12 H10 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115
H11 C6 #12 H12 5 1 5 0 108.636 -0.200 0.001 0.000 0.115
H12 C6 #12 H11 5 1 5 0 108.636 -0.200 0.002 0.000 0.115
O1 C7 #13 H5 6 1 5 0 110.477 1.900 0.005 0.010 0.436
H5 C7 #13 O1 5 1 6 0 110.477 1.900 0.002 0.000 0.013
O1 C7 #13 H6 6 1 5 0 110.532 1.955 0.005 0.010 0.436
H6 C7 #13 O1 5 1 6 0 110.532 1.955 0.002 0.000 0.013
O1 C7 #13 H7 6 1 5 0 108.263 -0.314 0.005 -0.002 0.436
H7 C7 #13 O1 5 1 6 0 108.263 -0.314 0.000 0.000 0.013
H5 C7 #13 H6 5 1 5 0 110.332 1.496 0.002 0.001 0.115
H6 C7 #13 H5 5 1 5 0 110.332 1.496 0.002 0.001 0.115
H5 C7 #13 H7 5 1 5 0 108.545 -0.291 0.002 0.000 0.115
H7 C7 #13 H5 5 1 5 0 108.545 -0.291 0.000 0.000 0.115
H6 C7 #13 H7 5 1 5 0 108.622 -0.214 0.002 0.000 0.115
H7 C7 #13 H6 5 1 5 0 108.622 -0.214 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3322
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 C1 C2 #8 6 8 22 22 -60.455 0.000 0.000
O1 N1 C2 C1 #7 6 8 22 22 58.815 0.000 0.000
C1 N1 C2 O1 #1 22 8 22 6 -67.643 0.000 0.000
C3 N2 H1 H2 #15 3 10 28 28 17.996 -0.135 -0.019
C3 N2 H2 H1 #14 3 10 28 28 -17.769 -0.132 -0.019
H1 N2 H2 C3 #9 28 10 28 3 18.043 -0.136 -0.019
O2 C3 N2 C1 #7 7 3 10 22 -0.853 0.002 0.130
O2 C3 C1 N2 #6 7 3 22 10 0.853 0.002 0.130
N2 C3 C1 O2 #2 10 3 22 7 -0.812 0.002 0.130
O3 C4 O4 C1 #7 6 3 7 22 -0.979 0.003 0.130
O3 C4 C1 O4 #4 6 3 22 7 0.857 0.002 0.130
O4 C4 C1 O3 #3 7 3 22 6 -0.945 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3886
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #5 C1 #7 C2 6 8 22 22 0 99.555 0.220 0.000 0.000 0.297
O1 N1 #5 C1 #7 C3 6 8 22 3 0 -152.884 0.126 0.000 0.000 0.297
O1 N1 #5 C1 #7 C4 6 8 22 3 0 -8.488 0.283 0.000 0.000 0.297
O1 N1 #5 C2 #8 C1 6 8 22 22 0 -104.134 0.249 0.000 0.000 0.297
O1 N1 #5 C2 #8 H3 6 8 22 5 0 4.610 0.293 0.000 0.000 0.297
O1 N1 #5 C2 #8 H4 6 8 22 5 0 146.870 0.173 0.000 0.000 0.297
O2 C3 #9 N2 #6 H1 7 3 10 28 0 167.293 0.210 1.435 4.975 -0.454
O2 C3 #9 N2 #6 H2 7 3 10 28 0 7.769 1.084 1.435 4.975 -0.454
O2 C3 #9 C1 #7 N1 7 3 22 8 0 -152.056 0.266 0.000 0.400 0.400
O2 C3 #9 C1 #7 C2 7 3 22 22 0 -87.529 0.573 0.000 0.400 0.400
O2 C3 #9 C1 #7 C4 7 3 22 3 0 63.829 0.326 0.000 0.400 0.400
O3 C4 #10 C1 #7 N1 6 3 22 8 0 -77.891 0.000 0.000 0.000 0.000
O3 C4 #10 C1 #7 C2 6 3 22 22 0 -143.892 0.000 0.000 0.000 0.000
O3 C4 #10 C1 #7 C3 6 3 22 3 0 65.210 0.000 0.000 0.000 0.000
O3 C5 #11 C6 #12 H10 6 1 1 5 0 -55.817 0.226 -0.654 1.072 0.279
O3 C5 #11 C6 #12 H11 6 1 1 5 0 -176.571 0.005 -0.654 1.072 0.279
O3 C5 #11 C6 #12 H12 6 1 1 5 0 62.615 0.369 -0.654 1.072 0.279
O4 C4 #10 O3 #3 C5 7 3 6 1 0 -0.251 -0.253 0.682 7.184 -0.935
O4 C4 #10 C1 #7 N1 7 3 22 8 0 101.092 0.695 0.000 0.400 0.400
O4 C4 #10 C1 #7 C2 7 3 22 22 0 35.091 0.280 0.000 0.400 0.400
O4 C4 #10 C1 #7 C3 7 3 22 3 0 -115.807 0.719 0.000 0.400 0.400
N1 O1 #1 C7 #13 H5 8 6 1 5 0 -61.160 0.000 0.000 0.000 0.200
N1 O1 #1 C7 #13 H6 8 6 1 5 0 61.246 0.000 0.000 0.000 0.200
N1 O1 #1 C7 #13 H7 8 6 1 5 0 -179.894 0.000 0.000 0.000 0.200
N1 C1 #7 C2 #8 H3 8 22 22 5 0 -108.039 0.214 0.000 0.000 0.236
N1 C1 #7 C2 #8 H4 8 22 22 5 0 105.952 0.205 0.000 0.000 0.236
N1 C1 #7 C3 #9 N2 8 22 3 10 0 26.990 0.000 0.000 0.000 0.000
N1 C2 #8 C1 #7 C3 8 22 22 3 0 -103.048 0.192 0.000 0.000 0.236
N1 C2 #8 C1 #7 C4 8 22 22 3 0 105.762 0.205 0.000 0.000 0.236
N2 C3 #9 C1 #7 C2 10 3 22 22 0 91.517 0.000 0.000 0.000 0.000
N2 C3 #9 C1 #7 C4 10 3 22 3 0 -117.126 0.000 0.000 0.000 0.000
C1 N1 #5 O1 #1 C7 22 8 6 1 0 134.710 -0.852 0.900 -1.100 -0.500
C1 N1 #5 C2 #8 H3 22 8 22 5 0 108.743 0.272 0.000 0.000 0.297
C1 N1 #5 C2 #8 H4 22 8 22 5 0 -108.996 0.273 0.000 0.000 0.297
C1 C3 #9 N2 #6 H1 22 3 10 28 0 -11.752 0.249 0.000 6.000 0.000
C1 C3 #9 N2 #6 H2 22 3 10 28 0 -171.276 0.138 0.000 6.000 0.000
C1 C4 #10 O3 #3 C5 22 3 6 1 0 178.696 0.003 0.000 5.500 0.000
C2 N1 #5 O1 #1 C7 22 8 6 1 0 -159.479 -0.238 0.900 -1.100 -0.500
C2 N1 #5 C1 #7 C3 22 8 22 3 0 107.561 0.267 0.000 0.000 0.297
C2 N1 #5 C1 #7 C4 22 8 22 3 0 -108.043 0.269 0.000 0.000 0.297
C3 C1 #7 C2 #8 H3 3 22 22 5 0 148.914 0.125 0.000 0.000 0.236
C3 C1 #7 C2 #8 H4 3 22 22 5 0 2.905 0.235 0.000 0.000 0.236
C4 O3 #3 C5 #11 C6 3 6 1 1 0 -86.651 -0.157 -0.547 0.000 0.320
C4 O3 #3 C5 #11 H8 3 6 1 5 0 37.599 0.419 0.572 0.000 -0.304
C4 O3 #3 C5 #11 H9 3 6 1 5 0 154.325 -0.090 0.572 0.000 -0.304
C4 C1 #7 C2 #8 H3 3 22 22 5 0 -2.277 0.235 0.000 0.000 0.236
C4 C1 #7 C2 #8 H4 3 22 22 5 0 -148.286 0.129 0.000 0.000 0.236
H8 C5 #11 C6 #12 H10 5 1 1 5 0 179.978 0.000 0.284 -1.386 0.314
H8 C5 #11 C6 #12 H11 5 1 1 5 0 59.225 -0.808 0.284 -1.386 0.314
H8 C5 #11 C6 #12 H12 5 1 1 5 0 -61.590 -0.862 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H10 5 1 1 5 0 61.594 -0.862 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H11 5 1 1 5 0 -59.159 -0.807 0.284 -1.386 0.314
H9 C5 #11 C6 #12 H12 5 1 1 5 0 -179.974 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.5978
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-0.112 11.118 30.812 -19.694 -11.866 0.635
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 3.092 0.051 0.431 -0.381 8.181 3.558 0.076
O3 #3 O2 #2 3.675 -0.071 0.045 -0.116 21.851 3.526 0.076
O4 #4 O1 #1 3.300 -0.059 0.175 -0.235 10.169 3.526 0.076
O4 #4 O2 #2 3.743 -0.066 0.031 -0.097 28.441 3.493 0.076
N1 #5 O2 #2 3.612 -0.059 0.130 -0.189 16.128 3.805 0.067
N1 #5 O3 #3 3.139 0.257 0.756 -0.499 13.972 3.827 0.069
N1 #5 O4 #4 3.376 0.004 0.296 -0.292 17.236 3.805 0.067
N2 #6 O1 #1 4.051 -0.059 0.025 -0.085 11.661 3.742 0.071
N2 #6 O3 #3 3.633 -0.069 0.104 -0.173 31.018 3.742 0.071
N2 #6 N1 #5 2.794 2.336 3.704 -1.368 29.139 3.962 0.072
C2 #8 O2 #2 3.281 0.044 0.372 -0.328 1.790 3.776 0.066
C2 #8 O3 #3 3.676 -0.064 0.102 -0.166 1.207 3.799 0.067
C2 #8 O4 #4 2.975 0.504 1.121 -0.617 1.971 3.776 0.066
C2 #8 N2 #6 3.351 0.106 0.504 -0.399 2.461 3.938 0.070
C3 #9 O1 #1 3.728 -0.066 0.085 -0.152 -7.476 3.799 0.067
C3 #9 O3 #3 3.031 0.419 1.001 -0.582 -21.900 3.799 0.067
C3 #9 O4 #4 3.476 -0.040 0.186 -0.225 -25.365 3.776 0.066
C4 #10 O1 #1 2.694 2.056 3.292 -1.236 -11.761 3.799 0.067
C4 #10 O2 #2 3.101 0.239 0.711 -0.472 -32.439 3.776 0.066
C4 #10 N2 #6 3.541 -0.016 0.262 -0.279 -39.950 3.938 0.070
C5 #11 O1 #1 4.067 -0.057 0.025 -0.083 -4.065 3.771 0.068
C5 #11 O4 #4 2.712 1.609 2.684 -1.075 -14.389 3.747 0.067
C5 #11 N1 #5 4.436 -0.052 0.017 -0.069 -8.622 3.984 0.070
C5 #11 C1 #7 3.684 -0.049 0.169 -0.218 2.951 3.961 0.068
C5 #11 C3 #9 4.375 -0.052 0.019 -0.071 13.236 3.961 0.068
C6 #12 O1 #1 3.884 -0.066 0.046 -0.112 0.000 3.771 0.068
C6 #12 O4 #4 3.283 0.027 0.342 -0.315 0.000 3.747 0.067
C6 #12 C1 #7 4.386 -0.051 0.018 -0.069 0.000 3.961 0.068
C6 #12 C4 #10 3.131 0.493 1.116 -0.623 0.000 3.961 0.068
C7 #13 O3 #3 3.774 -0.068 0.067 -0.135 -10.455 3.771 0.068
C7 #13 N2 #6 4.459 -0.047 0.013 -0.059 -16.495 3.914 0.070
C7 #13 C1 #7 3.514 0.004 0.300 -0.296 3.092 3.961 0.068
C7 #13 C2 #8 3.568 -0.018 0.250 -0.268 -0.810 3.961 0.068
C7 #13 C3 #9 4.544 -0.044 0.011 -0.055 12.751 3.961 0.068
C7 #13 C4 #10 3.813 -0.064 0.110 -0.174 17.331 3.961 0.068
C7 #13 C6 #12 4.281 -0.055 0.023 -0.078 0.000 3.938 0.068
H1 #14 N1 #5 2.371 -0.001 0.069 -0.071 -21.113 2.657 0.017
H1 #14 C1 #7 2.582 0.278 0.599 -0.321 5.532 3.299 0.033
H1 #14 C2 #8 3.283 -0.033 0.035 -0.068 -1.548 3.299 0.033
H2 #15 O2 #2 2.493 -0.019 0.015 -0.033 -20.654 2.443 0.019
H2 #15 C1 #7 3.351 -0.032 0.027 -0.059 4.281 3.299 0.033
H3 #16 O1 #1 2.446 0.704 1.219 -0.515 -1.796 3.325 0.035
H3 #16 O4 #4 2.738 0.091 0.325 -0.234 -6.788 3.280 0.036
H3 #16 C3 #9 3.494 -0.026 0.045 -0.071 4.427 3.633 0.027
H3 #16 C4 #10 2.772 0.338 0.655 -0.316 6.353 3.633 0.027
H3 #16 C7 #13 3.797 -0.025 0.014 -0.040 2.417 3.599 0.028
H4 #17 O1 #1 3.282 -0.035 0.042 -0.077 -1.345 3.325 0.035
H4 #17 O2 #2 3.267 -0.036 0.038 -0.074 -5.706 3.280 0.036
H4 #17 N2 #6 3.395 -0.027 0.055 -0.081 -7.711 3.563 0.030
H4 #17 C3 #9 2.733 0.411 0.757 -0.347 5.637 3.633 0.027
H4 #17 C4 #10 3.500 -0.026 0.044 -0.070 5.051 3.633 0.027
H5 #18 O3 #3 3.412 -0.034 0.025 -0.060 0.000 3.325 0.035
H5 #18 N1 #5 2.589 0.892 1.417 -0.525 0.000 3.667 0.028
H5 #18 C1 #7 3.531 -0.027 0.039 -0.066 0.000 3.633 0.027
H5 #18 C4 #10 3.791 -0.026 0.016 -0.042 0.000 3.633 0.027
H6 #19 N1 #5 2.591 0.886 1.409 -0.523 0.000 3.667 0.028
H6 #19 C2 #8 3.764 -0.026 0.017 -0.044 0.000 3.633 0.027
H7 #20 N1 #5 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028
H8 #21 O4 #4 2.444 0.612 1.097 -0.485 0.000 3.280 0.036
H8 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027
H9 #22 C4 #10 3.228 0.001 0.119 -0.118 0.000 3.633 0.027
H10 #23 O1 #1 3.653 -0.028 0.010 -0.038 0.000 3.325 0.035
H10 #23 O3 #3 2.653 0.220 0.525 -0.306 0.000 3.325 0.035
H10 #23 C4 #10 3.538 -0.027 0.038 -0.065 0.000 3.633 0.027
H10 #23 C7 #13 3.684 -0.027 0.021 -0.048 0.000 3.599 0.028
H10 #23 H8 #21 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #23 H9 #22 2.502 0.044 0.175 -0.132 0.000 2.970 0.022
H11 #24 O3 #3 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035
H11 #24 H8 #21 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H11 #24 H9 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H12 #25 O1 #1 3.407 -0.034 0.026 -0.060 0.000 3.325 0.035
H12 #25 O3 #3 2.713 0.146 0.411 -0.265 0.000 3.325 0.035
H12 #25 O4 #4 2.824 0.036 0.228 -0.192 0.000 3.280 0.036
H12 #25 C4 #10 2.940 0.133 0.349 -0.217 0.000 3.633 0.027
H12 #25 H8 #21 2.538 0.028 0.149 -0.120 0.000 2.970 0.022
H12 #25 H9 #22 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE 981051407
New Structure Name/Conformational Index: COCXUN
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=N C2 #2 C=C C3 #3 C=C C4 #4 C=N
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CSP C12 #12 CSP
N1 #13 NSP N2 #14 N=C N3 #15 NSP N4 #16 N=C
H2 #17 HC H3 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 2 C3 #3 2 C4 #4 3
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 4 C12 #12 4
N1 #13 42 N2 #14 9 N3 #15 42 N4 #16 9
H2 #17 5 H3 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000
H2 #17 0.000 H3 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.349 C2 #2 -0.136 C3 #3 -0.136 C4 #4 0.349
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
C9 #9 0.086 C10 #10 0.086 C11 #11 0.663 C12 #12 0.663
N1 #13 -0.557 N2 #14 -0.556 N3 #15 -0.557 N4 #16 -0.556
H2 #17 0.150 H3 #18 0.150 H5 #19 0.150 H6 #20 0.150
H7 #21 0.150 H8 #22 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 24.42249
Bond Stretching 2.56512
Angle Bending 8.73227
Out-of-Plane Bending 0.00000
Stretch-Bend 1.17228
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -1.52000
Total Torsion -1.52000
Nonbonded
vdW Repulsion 63.16559
vdW Attraction -28.69235
Net vdW 34.47324
Electrostatic -21.00042
RMS gradient = 5.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 2 1 1.489 1.468 0.021 0.142 4.565
C1 #1 C9 #9 3 37 1 1.491 1.457 0.034 0.351 4.488
C1 #1 N2 #14 3 9 0 1.297 1.290 0.007 0.034 10.077
C2 #2 C3 #3 2 2 0 1.335 1.333 0.002 0.002 9.505
C2 #2 H2 #17 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #3 C4 #4 2 3 1 1.489 1.468 0.021 0.142 4.565
C3 #3 H3 #18 2 5 0 1.086 1.083 0.003 0.003 5.170
C4 #4 C10 #10 3 37 1 1.491 1.457 0.034 0.353 4.488
C4 #4 N4 #16 3 9 0 1.297 1.290 0.007 0.035 10.077
C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.178 5.573
C5 #5 C10 #10 37 37 0 1.406 1.374 0.032 0.388 5.573
C5 #5 H5 #19 37 5 0 1.089 1.084 0.005 0.008 5.306
C6 #6 C7 #7 37 37 0 1.391 1.374 0.017 0.107 5.573
C6 #6 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.178 5.573
C7 #7 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #8 C9 #9 37 37 0 1.406 1.374 0.032 0.389 5.573
C8 #8 H8 #22 37 5 0 1.089 1.084 0.005 0.008 5.306
C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.227 5.573
C11 #11 N1 #13 4 42 0 1.158 1.160 -0.002 0.003 16.582
C11 #11 N2 #14 4 9 1 1.337 1.338 -0.001 0.001 7.041
C12 #12 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582
C12 #12 N4 #16 4 9 1 1.337 1.338 -0.001 0.001 7.041
TOTAL BOND STRAIN ENERGY = 2.5651
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C9 2 3 37 2 115.776 112.935 2.841 0.169 0.973
C2 C1 #1 N2 2 3 9 1 125.732 122.253 3.479 0.215 0.831
C9 C1 #1 N2 37 3 9 1 118.492 119.569 -1.077 0.026 0.997
C1 C2 #2 C3 3 2 2 1 122.855 111.297 11.558 1.467 0.545
C1 C2 #2 H2 3 2 5 1 118.289 117.291 0.998 0.011 0.487
C3 C2 #2 H2 2 2 5 0 118.856 121.004 -2.148 0.055 0.535
C2 C3 #3 C4 2 2 3 1 122.861 111.297 11.564 1.469 0.545
C2 C3 #3 H3 2 2 5 0 118.859 121.004 -2.145 0.055 0.535
C4 C3 #3 H3 3 2 5 1 118.280 117.291 0.989 0.010 0.487
C3 C4 #4 C10 2 3 37 2 115.776 112.935 2.841 0.169 0.973
C3 C4 #4 N4 2 3 9 1 125.735 122.253 3.482 0.215 0.831
C10 C4 #4 N4 37 3 9 1 118.489 119.569 -1.080 0.026 0.997
C6 C5 #5 C10 37 37 37 0 120.645 119.977 0.668 0.007 0.669
C6 C5 #5 H5 37 37 5 0 118.513 120.571 -2.058 0.053 0.563
C10 C5 #5 H5 37 37 5 0 120.843 120.571 0.272 0.001 0.563
C5 C6 #6 C7 37 37 37 0 119.893 119.977 -0.084 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.007 120.571 -0.564 0.004 0.563
C7 C6 #6 H6 37 37 5 0 120.100 120.571 -0.471 0.003 0.563
C6 C7 #7 C8 37 37 37 0 119.892 119.977 -0.085 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563
C8 C7 #7 H7 37 37 5 0 120.001 120.571 -0.570 0.004 0.563
C7 C8 #8 C9 37 37 37 0 120.648 119.977 0.671 0.007 0.669
C7 C8 #8 H8 37 37 5 0 118.516 120.571 -2.055 0.053 0.563
C9 C8 #8 H8 37 37 5 0 120.836 120.571 0.265 0.001 0.563
C1 C9 #9 C8 3 37 37 1 119.174 114.475 4.699 0.374 0.798
C1 C9 #9 C10 3 37 37 1 121.370 114.475 6.895 0.792 0.798
C8 C9 #9 C10 37 37 37 0 119.456 119.977 -0.521 0.004 0.669
C4 C10 #10 C5 3 37 37 1 119.172 114.475 4.697 0.373 0.798
C4 C10 #10 C9 3 37 37 1 121.361 114.475 6.886 0.790 0.798
C5 C10 #10 C9 37 37 37 0 119.466 119.977 -0.511 0.004 0.669
N1 C11 #11 N2 42 4 9 1 178.619 180.000 -1.381 0.022 0.537
N3 C12 #12 N4 42 4 9 1 178.617 180.000 -1.383 0.023 0.537
C1 N2 #14 C11 3 9 4 1 120.109 113.272 6.837 1.165 1.194
C4 N4 #16 C12 3 9 4 1 120.110 113.272 6.838 1.166 1.194
TOTAL ANGLE STRAIN ENERGY = 8.7323
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C9 2 3 37 3 115.776 2.841 0.021 0.046 0.300
C9 C1 #1 C2 37 3 2 3 115.776 2.841 0.034 0.073 0.300
C2 C1 #1 N2 2 3 9 1 125.732 3.479 0.021 0.042 0.227
N2 C1 #1 C2 9 3 2 1 125.732 3.479 0.007 0.037 0.610
C9 C1 #1 N2 37 3 9 2 118.492 -1.077 0.034 -0.028 0.300
N2 C1 #1 C9 9 3 37 2 118.492 -1.077 0.007 -0.006 0.300
C1 C2 #2 C3 3 2 2 2 122.855 11.558 0.021 0.069 0.112
C3 C2 #2 C1 2 2 3 2 122.855 11.558 0.002 0.008 0.155
C1 C2 #2 H2 3 2 5 1 118.289 0.998 0.021 0.014 0.264
H2 C2 #2 C1 5 2 3 1 118.289 0.998 0.003 0.001 0.156
C3 C2 #2 H2 2 2 5 0 118.856 -2.148 0.002 -0.002 0.207
H2 C2 #2 C3 5 2 2 0 118.856 -2.148 0.003 -0.002 0.157
C2 C3 #3 C4 2 2 3 2 122.861 11.564 0.002 0.008 0.155
C4 C3 #3 C2 3 2 2 2 122.861 11.564 0.021 0.069 0.112
C2 C3 #3 H3 2 2 5 0 118.859 -2.145 0.002 -0.002 0.207
H3 C3 #3 C2 5 2 2 0 118.859 -2.145 0.003 -0.002 0.157
C4 C3 #3 H3 3 2 5 1 118.280 0.989 0.021 0.014 0.264
H3 C3 #3 C4 5 2 3 1 118.280 0.989 0.003 0.001 0.156
C3 C4 #4 C10 2 3 37 3 115.776 2.841 0.021 0.045 0.300
C10 C4 #4 C3 37 3 2 3 115.776 2.841 0.034 0.073 0.300
C3 C4 #4 N4 2 3 9 1 125.735 3.482 0.021 0.042 0.227
N4 C4 #4 C3 9 3 2 1 125.735 3.482 0.007 0.037 0.610
C10 C4 #4 N4 37 3 9 2 118.489 -1.080 0.034 -0.028 0.300
N4 C4 #4 C10 9 3 37 2 118.489 -1.080 0.007 -0.006 0.300
C6 C5 #5 C10 37 37 37 0 120.645 0.668 0.022 -0.015 -0.411
C10 C5 #5 C6 37 37 37 0 120.645 0.668 0.032 -0.022 -0.411
C6 C5 #5 H5 37 37 5 0 118.513 -2.058 0.022 -0.028 0.250
H5 C5 #5 C6 5 37 37 0 118.513 -2.058 0.005 -0.007 0.279
C10 C5 #5 H5 37 37 5 0 120.843 0.272 0.032 0.005 0.250
H5 C5 #5 C10 5 37 37 0 120.843 0.272 0.005 0.001 0.279
C5 C6 #6 C7 37 37 37 0 119.893 -0.084 0.022 0.002 -0.411
C7 C6 #6 C5 37 37 37 0 119.893 -0.084 0.017 0.001 -0.411
C5 C6 #6 H6 37 37 5 0 120.007 -0.564 0.022 -0.008 0.250
H6 C6 #6 C5 5 37 37 0 120.007 -0.564 0.004 -0.002 0.279
C7 C6 #6 H6 37 37 5 0 120.100 -0.471 0.017 -0.005 0.250
H6 C6 #6 C7 5 37 37 0 120.100 -0.471 0.004 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411
C8 C7 #7 C6 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250
H7 C7 #7 C6 5 37 37 0 120.107 -0.464 0.004 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 120.001 -0.570 0.022 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 120.001 -0.570 0.004 -0.002 0.279
C7 C8 #8 C9 37 37 37 0 120.648 0.671 0.022 -0.015 -0.411
C9 C8 #8 C7 37 37 37 0 120.648 0.671 0.032 -0.022 -0.411
C7 C8 #8 H8 37 37 5 0 118.516 -2.055 0.022 -0.028 0.250
H8 C8 #8 C7 5 37 37 0 118.516 -2.055 0.005 -0.007 0.279
C9 C8 #8 H8 37 37 5 0 120.836 0.265 0.032 0.005 0.250
H8 C8 #8 C9 5 37 37 0 120.836 0.265 0.005 0.001 0.279
C1 C9 #9 C8 3 37 37 1 119.174 4.699 0.034 0.072 0.179
C8 C9 #9 C1 37 37 3 1 119.174 4.699 0.032 0.082 0.217
C1 C9 #9 C10 3 37 37 1 121.370 6.895 0.034 0.106 0.179
C10 C9 #9 C1 37 37 3 1 121.370 6.895 0.024 0.092 0.217
C8 C9 #9 C10 37 37 37 0 119.456 -0.521 0.032 0.017 -0.411
C10 C9 #9 C8 37 37 37 0 119.456 -0.521 0.024 0.013 -0.411
C4 C10 #10 C5 3 37 37 1 119.172 4.697 0.034 0.072 0.179
C5 C10 #10 C4 37 37 3 1 119.172 4.697 0.032 0.082 0.217
C4 C10 #10 C9 3 37 37 1 121.361 6.886 0.034 0.106 0.179
C9 C10 #10 C4 37 37 3 1 121.361 6.886 0.024 0.092 0.217
C5 C10 #10 C9 37 37 37 0 119.466 -0.511 0.032 0.017 -0.411
C9 C10 #10 C5 37 37 37 0 119.466 -0.511 0.024 0.013 -0.411
C1 N2 #14 C11 3 9 4 2 120.109 6.837 0.007 0.036 0.300
C11 N2 #14 C1 4 9 3 2 120.109 6.837 -0.001 -0.006 0.300
C4 N4 #16 C12 3 9 4 2 120.110 6.838 0.007 0.036 0.300
C12 N4 #16 C4 4 9 3 2 120.110 6.838 -0.001 -0.006 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1723
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C9 N2 #14 2 3 37 9 0.000 0.000 0.130
C2 C1 N2 C9 #9 2 3 9 37 0.000 0.000 0.130
C9 C1 N2 C2 #2 37 3 9 2 0.000 0.000 0.130
C1 C2 C3 H2 #17 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #3 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #1 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #18 2 2 3 5 0.000 0.000 0.012
C2 C3 H3 C4 #4 2 2 5 3 0.000 0.000 0.012
C4 C3 H3 C2 #2 3 2 5 2 0.000 0.000 0.012
C3 C4 C10 N4 #16 2 3 37 9 0.000 0.000 0.130
C3 C4 N4 C10 #10 2 3 9 37 0.000 0.000 0.130
C10 C4 N4 C3 #3 37 3 9 2 0.000 0.000 0.130
C6 C5 C10 H5 #19 37 37 37 5 0.000 0.000 0.015
C6 C5 H5 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #21 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #22 37 37 37 5 0.000 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015
C1 C9 C8 C10 #10 3 37 37 37 0.000 0.000 0.027
C1 C9 C10 C8 #8 3 37 37 37 0.000 0.000 0.027
C8 C9 C10 C1 #1 37 37 37 3 0.000 0.000 0.027
C4 C10 C5 C9 #9 3 37 37 37 0.000 0.000 0.027
C4 C10 C9 C5 #5 3 37 37 37 0.000 0.000 0.027
C5 C10 C9 C4 #4 37 37 37 3 0.000 0.000 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 2 2 3 0 -0.004 0.000 0.000 12.000 0.000
C1 C2 #2 C3 #3 H3 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C1 C9 #9 C8 #8 C7 3 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C1 C9 #9 C8 #8 H8 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C1 C9 #9 C10 #10 C4 3 37 37 3 0 0.004 0.000 0.000 7.000 0.000
C1 C9 #9 C10 #10 C5 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C2 C1 #1 C9 #9 C8 2 3 37 37 1 180.000 0.000 0.000 2.500 0.000
C2 C1 #1 C9 #9 C10 2 3 37 37 1 -0.003 0.000 0.000 2.500 0.000
C2 C1 #1 N2 #14 C11 2 3 9 4 0 -0.005 0.000 0.000 16.000 0.000
C2 C3 #3 C4 #4 C10 2 2 3 37 1 0.005 0.000 0.000 2.500 0.000
C2 C3 #3 C4 #4 N4 2 2 3 9 1 179.998 0.000 0.296 1.514 0.481
C3 C2 #2 C1 #1 C9 2 2 3 37 1 0.003 0.000 0.000 2.500 0.000
C3 C2 #2 C1 #1 N2 2 2 3 9 1 -179.997 0.000 0.296 1.514 0.481
C3 C4 #4 C10 #10 C5 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000
C3 C4 #4 C10 #10 C9 2 3 37 37 1 -0.005 0.000 0.000 2.500 0.000
C3 C4 #4 N4 #16 C12 2 3 9 4 0 0.005 0.000 0.000 16.000 0.000
C4 C3 #3 C2 #2 H2 3 2 2 5 0 179.996 0.000 0.000 12.000 0.000
C4 C10 #10 C5 #5 C6 3 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C4 C10 #10 C5 #5 H5 3 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
C4 C10 #10 C9 #9 C8 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C5 C10 #10 C4 #4 N4 37 37 3 9 1 0.005 0.000 0.000 2.500 0.000
C5 C10 #10 C9 #9 C8 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C5 #5 C10 #10 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C9 #9 C1 #1 N2 37 37 3 9 1 -0.001 0.000 0.000 2.500 0.000
C9 C1 #1 C2 #2 H2 37 3 2 5 1 -179.997 0.000 0.000 2.500 0.000
C9 C1 #1 N2 #14 C11 37 3 9 4 0 179.995 0.000 0.000 16.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C10 #10 C4 #4 N4 37 37 3 9 1 -179.999 0.000 0.000 2.500 0.000
C9 C10 #10 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C10 C4 #4 C3 #3 H3 37 3 2 5 1 -179.997 0.000 0.000 2.500 0.000
C10 C4 #4 N4 #16 C12 37 3 9 4 0 179.998 0.000 0.000 16.000 0.000
C10 C5 #5 C6 #6 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C10 C9 #9 C1 #1 N2 37 37 3 9 1 179.997 0.000 0.000 2.500 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
N2 C1 #1 C2 #2 H2 9 3 2 5 1 0.003 -0.760 -0.290 1.519 -0.470
N4 C4 #4 C3 #3 H3 9 3 2 5 1 -0.004 -0.760 -0.290 1.519 -0.470
H2 C2 #2 C3 #3 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.5200
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.473 34.473 63.166 -28.692 -21.000 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.951 1.241 2.187 -0.946 10.133 3.984 0.068
C5 #5 C1 #1 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067
C5 #5 C2 #2 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068
C5 #5 C3 #3 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068
C6 #6 C1 #1 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067
C6 #6 C4 #4 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067
C7 #7 C1 #1 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067
C7 #7 C4 #4 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067
C8 #8 C2 #2 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068
C8 #8 C3 #3 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068
C8 #8 C4 #4 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067
C8 #8 C5 #5 2.782 4.146 6.054 -1.908 1.979 4.193 0.068
C9 #9 C3 #3 2.870 3.035 4.598 -1.564 -0.997 4.193 0.068
C9 #9 C6 #6 2.805 3.817 5.625 -1.808 -1.128 4.193 0.068
C10 #10 C2 #2 2.870 3.033 4.597 -1.563 -0.997 4.193 0.068
C10 #10 C7 #7 2.805 3.818 5.627 -1.809 -1.128 4.193 0.068
C11 #11 C2 #2 2.838 3.250 4.881 -1.632 -7.755 4.174 0.068
C11 #11 C3 #3 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068
C11 #11 C8 #8 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068
C11 #11 C9 #9 3.642 0.036 0.365 -0.329 3.856 4.174 0.068
C11 #11 C10 #10 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068
C12 #12 C2 #2 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068
C12 #12 C3 #3 2.838 3.249 4.880 -1.631 -7.755 4.174 0.068
C12 #12 C5 #5 4.132 -0.068 0.077 -0.145 -7.899 4.174 0.068
C12 #12 C9 #9 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068
C12 #12 C10 #10 3.642 0.036 0.365 -0.329 3.856 4.174 0.068
N1 #13 C1 #1 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070
N1 #13 C2 #2 3.528 0.042 0.378 -0.336 7.011 4.055 0.068
N2 #14 C3 #3 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066
N2 #14 C4 #4 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069
N2 #14 C7 #7 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066
N2 #14 C8 #8 2.797 2.476 3.847 -1.371 7.297 4.015 0.066
N2 #14 C10 #10 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066
N3 #15 C3 #3 3.528 0.042 0.378 -0.336 7.010 4.055 0.068
N3 #15 C4 #4 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070
N4 #16 C1 #1 4.247 -0.056 0.022 -0.078 -15.015 3.892 0.069
N4 #16 C2 #2 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066
N4 #16 C5 #5 2.797 2.476 3.847 -1.371 7.297 4.015 0.066
N4 #16 C6 #6 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066
N4 #16 C9 #9 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066
H2 #17 C4 #4 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027
H2 #17 C9 #9 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025
H2 #17 C10 #10 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025
H2 #17 C11 #11 2.576 1.122 1.701 -0.578 12.578 3.763 0.025
H2 #17 N1 #13 2.919 0.114 0.331 -0.217 -9.348 3.563 0.030
H2 #17 N2 #14 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031
H3 #18 C1 #1 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027
H3 #18 C9 #9 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025
H3 #18 C10 #10 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025
H3 #18 C12 #12 2.576 1.123 1.701 -0.579 12.579 3.763 0.025
H3 #18 N3 #15 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030
H3 #18 N4 #16 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031
H3 #18 H2 #17 2.383 0.122 0.302 -0.180 2.303 2.970 0.022
H5 #19 C4 #4 2.716 0.446 0.807 -0.361 4.719 3.633 0.027
H5 #19 C7 #7 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H5 #19 C8 #8 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H5 #19 C9 #9 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025
H5 #19 C12 #12 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025
H5 #19 N4 #16 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031
H6 #20 C8 #8 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #20 C9 #9 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H6 #20 C10 #10 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025
H6 #20 H5 #19 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
H7 #21 C5 #5 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H7 #21 C9 #9 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025
H7 #21 C10 #10 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H8 #22 C1 #1 2.716 0.446 0.807 -0.361 4.719 3.633 0.027
H8 #22 C5 #5 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H8 #22 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H8 #22 C10 #10 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025
H8 #22 C11 #11 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025
H8 #22 N2 #14 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031
H8 #22 H7 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE 981051407
New Structure Name/Conformational Index: COGDEH
RING 1 HAS 4 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 6 PI electrons
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL
N5 #5 N=C N6 #6 N=C C1 #7 C5A C2 #8 C=N
C3 #9 C=N C4 #10 C=C C5 #11 C=C C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H4 #18 HC H5 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39
N5 #5 9 N6 #6 9 C1 #7 63 C2 #8 3
C3 #9 3 C4 #10 2 C5 #11 2 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H4 #18 5 H5 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000
N5 #5 0.000 N6 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H4 #18 0.000 H5 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772
N5 #5 -0.652 N6 #6 -0.576 C1 #7 0.312 C2 #8 0.436
C3 #9 0.364 C4 #10 -0.136 C5 #11 -0.178 C6 #12 0.028
C7 #13 0.086 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150
C11 #17 -0.150 H4 #18 0.150 H5 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150 H11 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 106.99152
Bond Stretching 2.97237
Angle Bending 6.66439
Out-of-Plane Bending 0.00000
Stretch-Bend 1.12766
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.68300
Total Torsion -0.68300
Nonbonded
vdW Repulsion 58.29673
vdW Attraction -26.97737
Net vdW 31.31936
Electrostatic 65.59074
RMS gradient = 3.08E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 66 66 0 1.377 1.368 0.009 0.021 3.874
N1 #1 C1 #7 66 63 0 1.317 1.313 0.004 0.012 8.326
N2 #2 N3 #3 66 65 0 1.327 1.323 0.004 0.007 7.243
N3 #3 N4 #4 65 39 0 1.338 1.339 -0.001 0.001 5.513
N4 #4 N5 #5 39 9 1 1.353 1.337 0.016 0.080 4.685
N4 #4 C1 #7 39 63 0 1.386 1.364 0.022 0.210 6.301
N5 #5 C2 #8 9 3 0 1.302 1.290 0.012 0.100 10.077
N6 #6 C1 #7 9 63 1 1.361 1.345 0.016 0.121 6.824
N6 #6 C3 #9 9 3 0 1.304 1.290 0.014 0.141 10.077
C2 #8 C3 #9 3 3 1 1.535 1.489 0.046 0.607 4.418
C2 #8 C4 #10 3 2 1 1.478 1.468 0.010 0.032 4.565
C3 #9 C7 #13 3 37 1 1.481 1.457 0.024 0.179 4.488
C4 #10 C5 #11 2 2 0 1.336 1.333 0.003 0.008 9.505
C4 #10 H4 #18 2 5 0 1.085 1.083 0.002 0.001 5.170
C5 #11 C6 #12 2 37 1 1.463 1.449 0.014 0.071 5.007
C5 #11 H5 #19 2 5 0 1.087 1.083 0.004 0.006 5.170
C6 #12 C7 #13 37 37 0 1.401 1.374 0.027 0.278 5.573
C6 #12 C8 #14 37 37 0 1.401 1.374 0.027 0.280 5.573
C7 #13 C11 #17 37 37 0 1.401 1.374 0.027 0.285 5.573
C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.207 5.573
C8 #14 H8 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.141 5.573
C9 #15 H9 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C10 #16 C11 #17 37 37 0 1.394 1.374 0.020 0.159 5.573
C10 #16 H10 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #17 H11 #23 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.9724
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C1 66 66 63 0 106.338 106.735 -0.397 0.005 1.406
N1 N2 #2 N3 66 66 65 0 111.328 111.306 0.022 0.000 1.932
N2 N3 #3 N4 66 65 39 0 105.165 106.360 -1.195 0.050 1.589
N3 N4 #4 N5 65 39 9 1 122.736 122.487 0.249 0.002 1.170
N3 N4 #4 C1 65 39 63 0 109.902 112.087 -2.185 0.136 1.284
N5 N4 #4 C1 9 39 63 1 127.362 127.725 -0.363 0.003 0.981
N4 N5 #5 C2 39 9 3 1 111.836 108.538 3.298 0.325 1.396
C1 N6 #6 C3 63 9 3 1 115.071 109.989 5.082 0.681 1.247
N1 C1 #7 N4 66 63 39 0 107.268 110.865 -3.597 0.294 1.012
N1 C1 #7 N6 66 63 9 1 131.209 133.020 -1.811 0.066 0.912
N4 C1 #7 N6 39 63 9 1 121.523 121.741 -0.218 0.001 1.068
N5 C2 #8 C3 9 3 3 1 122.872 115.704 7.168 1.123 1.050
N5 C2 #8 C4 9 3 2 1 119.509 122.253 -2.744 0.140 0.831
C3 C2 #8 C4 3 3 2 2 117.619 113.239 4.380 0.390 0.957
N6 C3 #9 C2 9 3 3 1 121.336 115.704 5.632 0.701 1.050
N6 C3 #9 C7 9 3 37 1 120.736 119.569 1.167 0.030 0.997
C2 C3 #9 C7 3 3 37 2 117.928 114.949 2.979 0.178 0.932
C2 C4 #10 C5 3 2 2 1 121.179 111.297 9.882 1.086 0.545
C2 C4 #10 H4 3 2 5 1 116.967 117.291 -0.324 0.001 0.487
C5 C4 #10 H4 2 2 5 0 121.854 121.004 0.850 0.008 0.535
C4 C5 #11 C6 2 2 37 1 122.532 117.508 5.024 0.319 0.598
C4 C5 #11 H5 2 2 5 0 119.564 121.004 -1.440 0.025 0.535
C6 C5 #11 H5 37 2 5 1 117.904 117.423 0.481 0.002 0.491
C5 C6 #12 C7 2 37 37 1 121.442 119.695 1.747 0.047 0.712
C5 C6 #12 C8 2 37 37 1 119.615 119.695 -0.080 0.000 0.712
C7 C6 #12 C8 37 37 37 0 118.943 119.977 -1.034 0.016 0.669
C3 C7 #13 C6 3 37 37 1 119.301 114.475 4.826 0.394 0.798
C3 C7 #13 C11 3 37 37 1 120.180 114.475 5.705 0.547 0.798
C6 C7 #13 C11 37 37 37 0 120.519 119.977 0.542 0.004 0.669
C6 C8 #14 C9 37 37 37 0 120.507 119.977 0.530 0.004 0.669
C6 C8 #14 H8 37 37 5 0 120.801 120.571 0.230 0.001 0.563
C9 C8 #14 H8 37 37 5 0 118.691 120.571 -1.880 0.044 0.563
C8 C9 #15 C10 37 37 37 0 120.172 119.977 0.195 0.001 0.669
C8 C9 #15 H9 37 37 5 0 119.953 120.571 -0.618 0.005 0.563
C10 C9 #15 H9 37 37 5 0 119.875 120.571 -0.696 0.006 0.563
C9 C10 #16 C11 37 37 37 0 119.919 119.977 -0.058 0.000 0.669
C9 C10 #16 H10 37 37 5 0 120.115 120.571 -0.456 0.003 0.563
C11 C10 #16 H10 37 37 5 0 119.966 120.571 -0.605 0.005 0.563
C7 C11 #17 C10 37 37 37 0 119.940 119.977 -0.037 0.000 0.669
C7 C11 #17 H11 37 37 5 0 120.786 120.571 0.215 0.001 0.563
C10 C11 #17 H11 37 37 5 0 119.274 120.571 -1.297 0.021 0.563
TOTAL ANGLE STRAIN ENERGY = 6.6644
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C1 66 66 63 0 106.338 -0.397 0.009 -0.001 0.077
C1 N1 #1 N2 63 66 66 0 106.338 -0.397 0.004 -0.001 0.234
N1 N2 #2 N3 66 66 65 0 111.328 0.022 0.009 0.000 0.101
N3 N2 #2 N1 65 66 66 0 111.328 0.022 0.004 0.000 0.199
N2 N3 #3 N4 66 65 39 0 105.165 -1.195 0.004 -0.003 0.258
N4 N3 #3 N2 39 65 66 0 105.165 -1.195 -0.001 0.001 0.397
N3 N4 #4 N5 65 39 9 1 122.736 0.249 -0.001 0.000 0.300
N5 N4 #4 N3 9 39 65 1 122.736 0.249 0.016 0.003 0.300
N3 N4 #4 C1 65 39 63 0 109.902 -2.185 -0.001 0.003 0.506
C1 N4 #4 N3 63 39 65 0 109.902 -2.185 0.022 -0.090 0.741
N5 N4 #4 C1 9 39 63 1 127.362 -0.363 0.016 -0.004 0.300
C1 N4 #4 N5 63 39 9 1 127.362 -0.363 0.022 -0.006 0.300
N4 N5 #5 C2 39 9 3 2 111.836 3.298 0.016 0.039 0.300
C2 N5 #5 N4 3 9 39 2 111.836 3.298 0.012 0.030 0.300
C1 N6 #6 C3 63 9 3 2 115.071 5.082 0.016 0.061 0.300
C3 N6 #6 C1 3 9 63 2 115.071 5.082 0.014 0.054 0.300
N1 C1 #7 N4 66 63 39 0 107.268 -3.597 0.004 -0.021 0.525
N4 C1 #7 N1 39 63 66 0 107.268 -3.597 0.022 -0.087 0.436
N1 C1 #7 N6 66 63 9 1 131.209 -1.811 0.004 -0.006 0.300
N6 C1 #7 N1 9 63 66 1 131.209 -1.811 0.016 -0.022 0.300
N4 C1 #7 N6 39 63 9 1 121.523 -0.218 0.022 -0.004 0.300
N6 C1 #7 N4 9 63 39 1 121.523 -0.218 0.016 -0.003 0.300
N5 C2 #8 C3 9 3 3 1 122.872 7.168 0.012 0.064 0.300
C3 C2 #8 N5 3 3 9 1 122.872 7.168 0.046 0.247 0.300
N5 C2 #8 C4 9 3 2 1 119.509 -2.744 0.012 -0.050 0.610
C4 C2 #8 N5 2 3 9 1 119.509 -2.744 0.010 -0.016 0.227
C3 C2 #8 C4 3 3 2 3 117.619 4.380 0.046 0.151 0.300
C4 C2 #8 C3 2 3 3 3 117.619 4.380 0.010 0.033 0.300
N6 C3 #9 C2 9 3 3 1 121.336 5.632 0.014 0.060 0.300
C2 C3 #9 N6 3 3 9 1 121.336 5.632 0.046 0.194 0.300
N6 C3 #9 C7 9 3 37 2 120.736 1.167 0.014 0.012 0.300
C7 C3 #9 N6 37 3 9 2 120.736 1.167 0.024 0.021 0.300
C2 C3 #9 C7 3 3 37 3 117.928 2.979 0.046 0.103 0.300
C7 C3 #9 C2 37 3 3 3 117.928 2.979 0.024 0.054 0.300
C2 C4 #10 C5 3 2 2 2 121.179 9.882 0.010 0.028 0.112
C5 C4 #10 C2 2 2 3 2 121.179 9.882 0.003 0.013 0.155
C2 C4 #10 H4 3 2 5 1 116.967 -0.324 0.010 -0.002 0.264
H4 C4 #10 C2 5 2 3 1 116.967 -0.324 0.002 0.000 0.156
C5 C4 #10 H4 2 2 5 0 121.854 0.850 0.003 0.002 0.207
H4 C4 #10 C5 5 2 2 0 121.854 0.850 0.002 0.001 0.157
C4 C5 #11 C6 2 2 37 2 122.532 5.024 0.003 0.006 0.143
C6 C5 #11 C4 37 2 2 2 122.532 5.024 0.014 0.031 0.172
C4 C5 #11 H5 2 2 5 0 119.564 -1.440 0.003 -0.003 0.207
H5 C5 #11 C4 5 2 2 0 119.564 -1.440 0.004 -0.002 0.157
C6 C5 #11 H5 37 2 5 2 117.904 0.481 0.014 0.005 0.288
H5 C5 #11 C6 5 2 37 2 117.904 0.481 0.004 0.001 0.153
C5 C6 #12 C7 2 37 37 1 121.442 1.747 0.014 0.020 0.321
C7 C6 #12 C5 37 37 2 1 121.442 1.747 0.027 0.028 0.235
C5 C6 #12 C8 2 37 37 1 119.615 -0.080 0.014 -0.001 0.321
C8 C6 #12 C5 37 37 2 1 119.615 -0.080 0.027 -0.001 0.235
C7 C6 #12 C8 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411
C8 C6 #12 C7 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411
C3 C7 #13 C6 3 37 37 1 119.301 4.826 0.024 0.052 0.179
C6 C7 #13 C3 37 37 3 1 119.301 4.826 0.027 0.071 0.217
C3 C7 #13 C11 3 37 37 1 120.180 5.705 0.024 0.062 0.179
C11 C7 #13 C3 37 37 3 1 120.180 5.705 0.027 0.085 0.217
C6 C7 #13 C11 37 37 37 0 120.519 0.542 0.027 -0.015 -0.411
C11 C7 #13 C6 37 37 37 0 120.519 0.542 0.027 -0.015 -0.411
C6 C8 #14 C9 37 37 37 0 120.507 0.530 0.027 -0.015 -0.411
C9 C8 #14 C6 37 37 37 0 120.507 0.530 0.023 -0.013 -0.411
C6 C8 #14 H8 37 37 5 0 120.801 0.230 0.027 0.004 0.250
H8 C8 #14 C6 5 37 37 0 120.801 0.230 0.004 0.001 0.279
C9 C8 #14 H8 37 37 5 0 118.691 -1.880 0.023 -0.027 0.250
H8 C8 #14 C9 5 37 37 0 118.691 -1.880 0.004 -0.006 0.279
C8 C9 #15 C10 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411
C10 C9 #15 C8 37 37 37 0 120.172 0.195 0.019 -0.004 -0.411
C8 C9 #15 H9 37 37 5 0 119.953 -0.618 0.023 -0.009 0.250
H9 C9 #15 C8 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279
C10 C9 #15 H9 37 37 5 0 119.875 -0.696 0.019 -0.008 0.250
H9 C9 #15 C10 5 37 37 0 119.875 -0.696 0.004 -0.002 0.279
C9 C10 #16 C11 37 37 37 0 119.919 -0.058 0.019 0.001 -0.411
C11 C10 #16 C9 37 37 37 0 119.919 -0.058 0.020 0.001 -0.411
C9 C10 #16 H10 37 37 5 0 120.115 -0.456 0.019 -0.005 0.250
H10 C10 #16 C9 5 37 37 0 120.115 -0.456 0.004 -0.001 0.279
C11 C10 #16 H10 37 37 5 0 119.966 -0.605 0.020 -0.008 0.250
H10 C10 #16 C11 5 37 37 0 119.966 -0.605 0.004 -0.002 0.279
C7 C11 #17 C10 37 37 37 0 119.940 -0.037 0.027 0.001 -0.411
C10 C11 #17 C7 37 37 37 0 119.940 -0.037 0.020 0.001 -0.411
C7 C11 #17 H11 37 37 5 0 120.786 0.215 0.027 0.004 0.250
H11 C11 #17 C7 5 37 37 0 120.786 0.215 0.004 0.001 0.279
C10 C11 #17 H11 37 37 5 0 119.274 -1.297 0.020 -0.017 0.250
H11 C11 #17 C10 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1277
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N4 N5 C1 #7 65 39 9 63 0.000 0.000 0.020
N3 N4 C1 N5 #5 65 39 63 9 0.000 0.000 0.020
N5 N4 C1 N3 #3 9 39 63 65 0.000 0.000 0.020
N1 C1 N4 N6 #6 66 63 39 9 0.000 0.000 0.050
N1 C1 N6 N4 #4 66 63 9 39 0.000 0.000 0.050
N4 C1 N6 N1 #1 39 63 9 66 0.000 0.000 0.050
N5 C2 C3 C4 #10 9 3 3 2 0.000 0.000 0.130
N5 C2 C4 C3 #9 9 3 2 3 0.000 0.000 0.130
C3 C2 C4 N5 #5 3 3 2 9 0.000 0.000 0.130
N6 C3 C2 C7 #13 9 3 3 37 0.000 0.000 0.130
N6 C3 C7 C2 #8 9 3 37 3 0.000 0.000 0.130
C2 C3 C7 N6 #6 3 3 37 9 0.000 0.000 0.130
C2 C4 C5 H4 #18 3 2 2 5 0.000 0.000 0.012
C2 C4 H4 C5 #11 3 2 5 2 0.000 0.000 0.012
C5 C4 H4 C2 #8 2 2 5 3 0.000 0.000 0.012
C4 C5 C6 H5 #19 2 2 37 5 0.000 0.000 0.017
C4 C5 H5 C6 #12 2 2 5 37 0.000 0.000 0.017
C6 C5 H5 C4 #10 37 2 5 2 0.000 0.000 0.017
C5 C6 C7 C8 #14 2 37 37 37 0.000 0.000 0.031
C5 C6 C8 C7 #13 2 37 37 37 0.000 0.000 0.031
C7 C6 C8 C5 #11 37 37 37 2 0.000 0.000 0.031
C3 C7 C6 C11 #17 3 37 37 37 0.000 0.000 0.027
C3 C7 C11 C6 #12 3 37 37 37 0.000 0.000 0.027
C6 C7 C11 C3 #9 37 37 37 3 0.000 0.000 0.027
C6 C8 C9 H8 #20 37 37 37 5 0.000 0.000 0.015
C6 C8 H8 C9 #15 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C6 #12 37 37 5 37 0.000 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #16 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #14 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H10 #22 37 37 37 5 0.000 0.000 0.015
C9 C10 H10 C11 #17 37 37 5 37 0.000 0.000 0.015
C11 C10 H10 C9 #15 37 37 5 37 0.000 0.000 0.015
C7 C11 C10 H11 #23 37 37 37 5 0.000 0.000 0.015
C7 C11 H11 C10 #16 37 37 5 37 0.000 0.000 0.015
C10 C11 H11 C7 #13 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.002 0.000 0.000 7.000 0.000
N1 C1 #7 N4 #4 N3 66 63 39 65 0 0.008 0.000 0.000 4.000 0.000
N1 C1 #7 N4 #4 N5 66 63 39 9 0 179.998 0.000 0.000 4.000 0.000
N1 C1 #7 N6 #6 C3 66 63 9 3 1 179.993 0.000 0.000 1.800 0.000
N2 N1 #1 C1 #7 N4 66 66 63 39 0 -0.007 0.000 0.000 7.000 0.000
N2 N1 #1 C1 #7 N6 66 66 63 9 0 180.000 0.000 0.000 7.000 0.000
N2 N3 #3 N4 #4 N5 66 65 39 9 0 -179.997 0.000 0.000 4.000 0.000
N2 N3 #3 N4 #4 C1 66 65 39 63 0 -0.006 0.000 0.000 4.000 0.000
N3 N2 #2 N1 #1 C1 65 66 66 63 0 0.003 0.000 0.000 7.000 0.000
N3 N4 #4 N5 #5 C2 65 39 9 3 1 179.999 0.000 0.000 6.000 0.000
N3 N4 #4 C1 #7 N6 65 39 63 9 0 -179.997 0.000 0.000 4.000 0.000
N4 N5 #5 C2 #8 C3 39 9 3 3 0 -0.007 0.000 0.000 16.000 0.000
N4 N5 #5 C2 #8 C4 39 9 3 2 0 -180.000 0.000 0.000 16.000 0.000
N4 C1 #7 N6 #6 C3 39 63 9 3 1 0.000 0.000 0.000 1.800 0.000
N5 N4 #4 C1 #7 N6 9 39 63 9 0 -0.008 0.000 0.000 4.000 0.000
N5 C2 #8 C3 #9 N6 9 3 3 9 1 0.002 0.000 0.000 0.600 0.000
N5 C2 #8 C3 #9 C7 9 3 3 37 1 -179.994 0.000 0.000 0.600 0.000
N5 C2 #8 C4 #10 C5 9 3 2 2 1 179.996 0.000 0.296 1.514 0.481
N5 C2 #8 C4 #10 H4 9 3 2 5 1 -0.008 -0.760 -0.290 1.519 -0.470
N6 C3 #9 C2 #8 C4 9 3 3 2 1 179.994 0.000 0.000 0.600 0.000
N6 C3 #9 C7 #13 C6 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000
N6 C3 #9 C7 #13 C11 9 3 37 37 1 0.008 0.000 0.000 2.500 0.000
C1 N4 #4 N5 #5 C2 63 39 9 3 1 0.011 0.000 0.000 6.000 0.000
C1 N6 #6 C3 #9 C2 63 9 3 3 0 0.002 0.000 0.000 16.000 0.000
C1 N6 #6 C3 #9 C7 63 9 3 37 0 179.998 0.000 0.000 16.000 0.000
C2 C3 #9 C7 #13 C6 3 3 37 37 1 -0.002 0.000 0.000 2.500 0.000
C2 C3 #9 C7 #13 C11 3 3 37 37 1 -179.996 0.000 0.000 2.500 0.000
C2 C4 #10 C5 #11 C6 3 2 2 37 0 -0.001 0.000 0.000 12.000 0.000
C2 C4 #10 C5 #11 H5 3 2 2 5 0 179.993 0.000 0.000 12.000 0.000
C3 C2 #8 C4 #10 C5 3 3 2 2 1 0.003 0.000 0.000 2.500 0.000
C3 C2 #8 C4 #10 H4 3 3 2 5 1 180.000 0.000 0.000 2.500 0.000
C3 C7 #13 C6 #12 C5 3 37 37 2 0 0.005 0.000 0.000 7.000 0.000
C3 C7 #13 C6 #12 C8 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C3 C7 #13 C11 #17 C10 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C3 C7 #13 C11 #17 H11 3 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
C4 C2 #8 C3 #9 C7 2 3 3 37 1 -0.002 0.000 0.000 0.600 0.000
C4 C5 #11 C6 #12 C7 2 2 37 37 1 -0.003 0.434 0.000 1.542 0.434
C4 C5 #11 C6 #12 C8 2 2 37 37 1 179.999 0.000 0.000 1.542 0.434
C5 C6 #12 C7 #13 C11 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C5 C6 #12 C8 #14 C9 2 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C5 C6 #12 C8 #14 H8 2 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
C6 C5 #11 C4 #10 H4 37 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
C6 C7 #13 C11 #17 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C6 C7 #13 C11 #17 H11 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C6 C8 #14 C9 #15 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C6 C8 #14 C9 #15 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 C6 #12 C5 #11 H5 37 37 2 5 1 -179.998 0.000 0.000 1.308 -0.357
C7 C6 #12 C8 #14 C9 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C7 C6 #12 C8 #14 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C11 #17 C10 #16 C9 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000
C7 C11 #17 C10 #16 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C6 #12 C5 #11 H5 37 37 2 5 1 0.005 -0.357 0.000 1.308 -0.357
C8 C6 #12 C7 #13 C11 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 C10 #16 C11 #17 H11 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C9 #15 C8 #14 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C11 C10 #16 C9 #15 H9 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
H4 C4 #10 C5 #11 H5 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000
H8 C8 #14 C9 #15 H9 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000
H10 C10 #16 C11 #17 H11 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.6830
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
96.910 31.319 58.297 -26.977 65.591 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.492 -0.059 0.153 -0.212 15.501 3.709 0.071
N5 #5 N2 #2 3.418 -0.044 0.199 -0.243 0.000 3.709 0.071
N6 #6 N2 #2 3.502 -0.060 0.147 -0.208 0.000 3.709 0.071
N6 #6 N3 #3 3.516 -0.038 0.217 -0.256 16.814 3.841 0.072
N6 #6 N5 #5 2.920 0.774 1.555 -0.781 31.496 3.789 0.072
C2 #8 N1 #1 3.955 -0.064 0.043 -0.107 -12.211 3.823 0.067
C2 #8 N2 #2 4.286 -0.048 0.015 -0.063 0.000 3.823 0.067
C2 #8 N3 #3 3.464 0.020 0.341 -0.321 -12.903 3.938 0.070
C2 #8 C1 #7 2.680 4.650 6.702 -2.052 12.418 4.095 0.067
C3 #9 N1 #1 3.529 -0.043 0.182 -0.225 -8.559 3.823 0.067
C3 #9 N2 #2 4.334 -0.046 0.013 -0.058 0.000 3.823 0.067
C3 #9 N3 #3 3.958 -0.070 0.065 -0.135 -12.600 3.938 0.070
C3 #9 N4 #4 2.638 4.345 6.334 -1.989 26.007 3.984 0.070
C4 #10 N4 #4 3.588 0.027 0.353 -0.326 -7.162 4.095 0.069
C4 #10 N6 #6 3.778 -0.054 0.143 -0.198 5.082 4.015 0.066
C4 #10 C1 #7 4.154 -0.068 0.076 -0.144 -3.347 4.193 0.068
C5 #11 N4 #4 4.651 -0.047 0.013 -0.060 -9.724 4.095 0.069
C5 #11 N5 #5 3.617 -0.018 0.244 -0.262 7.899 4.015 0.066
C5 #11 N6 #6 4.194 -0.062 0.038 -0.100 8.041 4.015 0.066
C5 #11 C3 #9 2.889 2.169 3.442 -1.273 -5.499 4.095 0.067
C6 #12 N5 #5 4.190 -0.062 0.038 -0.100 -1.450 4.015 0.066
C6 #12 N6 #6 3.676 -0.036 0.200 -0.236 -1.093 4.015 0.066
C6 #12 C1 #7 4.734 -0.047 0.014 -0.061 0.616 4.193 0.068
C6 #12 C2 #8 2.889 2.175 3.451 -1.275 1.048 4.095 0.067
C7 #13 N4 #4 4.115 -0.069 0.065 -0.134 5.303 4.095 0.069
C7 #13 N5 #5 3.793 -0.056 0.136 -0.193 -3.643 4.015 0.066
C7 #13 C1 #7 3.638 0.049 0.390 -0.342 1.819 4.193 0.068
C7 #13 C4 #10 2.914 2.595 4.017 -1.422 -0.982 4.193 0.068
C8 #14 C2 #8 4.289 -0.062 0.037 -0.099 -5.001 4.095 0.067
C8 #14 C3 #9 3.768 -0.040 0.190 -0.230 -3.559 4.095 0.067
C8 #14 C4 #10 3.710 0.009 0.310 -0.301 1.347 4.193 0.068
C9 #15 C3 #9 4.270 -0.063 0.039 -0.102 -4.195 4.095 0.067
C9 #15 C5 #11 3.763 -0.013 0.261 -0.275 1.748 4.193 0.068
C9 #15 C7 #13 2.789 4.046 5.924 -1.878 -1.134 4.193 0.068
C10 #16 N6 #6 4.247 -0.060 0.032 -0.092 6.677 4.015 0.066
C10 #16 C3 #9 3.777 -0.042 0.184 -0.227 -3.551 4.095 0.067
C10 #16 C5 #11 4.272 -0.067 0.053 -0.120 2.056 4.193 0.068
C10 #16 C6 #12 2.809 3.772 5.567 -1.794 -0.371 4.193 0.068
C11 #17 N6 #6 2.854 1.985 3.191 -1.206 7.411 4.015 0.066
C11 #17 C1 #7 4.212 -0.068 0.064 -0.132 -3.652 4.193 0.068
C11 #17 C2 #8 3.876 -0.058 0.134 -0.191 -4.144 4.095 0.067
C11 #17 C4 #10 4.314 -0.066 0.047 -0.113 1.548 4.193 0.068
C11 #17 C5 #11 3.782 -0.020 0.246 -0.266 1.739 4.193 0.068
C11 #17 C8 #14 2.791 4.015 5.883 -1.869 1.973 4.193 0.068
H4 #18 N5 #5 2.616 0.486 0.887 -0.402 -9.135 3.489 0.031
H4 #18 C3 #9 3.550 -0.027 0.037 -0.064 3.775 3.633 0.027
H4 #18 C6 #12 3.451 -0.011 0.080 -0.091 0.303 3.793 0.025
H4 #18 C7 #13 3.998 -0.022 0.012 -0.035 1.061 3.793 0.025
H5 #19 C2 #8 3.441 -0.024 0.054 -0.078 4.661 3.633 0.027
H5 #19 C7 #13 3.457 -0.012 0.078 -0.090 0.918 3.793 0.025
H5 #19 C8 #14 2.677 0.795 1.262 -0.467 -2.055 3.793 0.025
H5 #19 H4 #18 2.445 0.074 0.227 -0.152 2.246 2.970 0.022
H8 #20 C4 #10 4.037 -0.022 0.011 -0.033 -1.653 3.793 0.025
H8 #20 C5 #11 2.703 0.714 1.153 -0.439 -2.421 3.793 0.025
H8 #20 C7 #13 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025
H8 #20 C10 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H8 #20 C11 #17 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #20 H5 #19 2.444 0.075 0.228 -0.153 2.996 2.970 0.022
H9 #21 C6 #12 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025
H9 #21 C7 #13 3.877 -0.024 0.019 -0.043 1.094 3.793 0.025
H9 #21 C11 #17 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H9 #21 H8 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H10 #22 C6 #12 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025
H10 #22 C7 #13 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H10 #22 C8 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #22 H9 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H11 #23 N6 #6 2.547 0.682 1.159 -0.477 -11.048 3.489 0.031
H11 #23 C1 #7 3.862 -0.024 0.020 -0.044 3.979 3.793 0.025
H11 #23 C3 #9 2.725 0.427 0.781 -0.353 4.898 3.633 0.027
H11 #23 C6 #12 3.423 -0.008 0.088 -0.096 0.305 3.793 0.025
H11 #23 C8 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H11 #23 C9 #15 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H11 #23 H10 #22 2.470 0.060 0.203 -0.143 2.224 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE 981051407
New Structure Name/Conformational Index: COGYAY
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 N5A N2 #3 NPYL N3 #4 N5A
C4 #5 C5B C5 #6 C5B C6 #7 CB C7 #8 CB
C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB
H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 65 N2 #3 39 N3 #4 65
C4 #5 64 C5 #6 64 C6 #7 37 C7 #8 37
C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37
H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.123 N1 #2 -0.707 N2 #3 0.859 N3 #4 -0.707
C4 #5 0.412 C5 #6 0.139 C6 #7 -0.023 C7 #8 -0.150
C8 #9 -0.150 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150
H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.56561
Bond Stretching 2.42209
Angle Bending 2.48613
Out-of-Plane Bending 0.00000
Stretch-Bend 0.26665
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 35.07058
vdW Attraction -16.61615
Net vdW 18.45443
Electrostatic 15.93631
RMS gradient = 3.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #5 12 64 0 1.687 1.699 -0.012 0.037 3.649
N1 #2 N2 #3 65 39 0 1.366 1.339 0.027 0.276 5.513
N1 #2 C5 #6 65 64 0 1.335 1.335 0.000 0.000 8.258
N2 #3 N3 #4 39 65 0 1.362 1.339 0.023 0.194 5.513
N2 #3 C6 #7 39 37 1 1.419 1.388 0.031 0.376 5.650
N3 #4 C4 #5 65 64 0 1.332 1.335 -0.003 0.007 8.258
C4 #5 C5 #6 64 64 0 1.395 1.418 -0.023 0.168 4.313
C5 #6 H1 #13 64 5 0 1.081 1.080 0.001 0.000 5.506
C6 #7 C7 #8 37 37 0 1.403 1.374 0.029 0.310 5.573
C6 #7 C11 #12 37 37 0 1.403 1.374 0.029 0.309 5.573
C7 #8 C8 #9 37 37 0 1.396 1.374 0.022 0.191 5.573
C7 #8 H2 #14 37 5 0 1.088 1.084 0.004 0.008 5.306
C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.166 5.573
C8 #9 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #10 C10 #11 37 37 0 1.395 1.374 0.021 0.167 5.573
C9 #10 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #11 C11 #12 37 37 0 1.396 1.374 0.022 0.193 5.573
C10 #11 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #12 H6 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
TOTAL BOND STRAIN ENERGY = 2.4221
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #2 C5 39 65 64 0 102.004 101.550 0.454 0.008 1.738
N1 N2 #3 N3 65 39 65 0 115.872 116.898 -1.026 0.034 1.462
N1 N2 #3 C6 65 39 37 1 122.058 121.090 0.968 0.022 1.080
N3 N2 #3 C6 65 39 37 1 122.070 121.090 0.980 0.023 1.080
N2 N3 #4 C4 39 65 64 0 101.931 101.550 0.381 0.006 1.738
CL1 C4 #5 N3 12 64 65 0 122.144 120.198 1.946 0.084 1.020
CL1 C4 #5 C5 12 64 64 0 127.446 124.058 3.388 0.214 0.869
N3 C4 #5 C5 65 64 64 0 110.410 113.570 -3.160 0.205 0.916
N1 C5 #6 C4 65 64 64 0 109.784 113.570 -3.786 0.295 0.916
N1 C5 #6 H1 65 64 5 0 120.309 118.412 1.897 0.052 0.664
C4 C5 #6 H1 64 64 5 0 129.907 127.405 2.502 0.074 0.546
N2 C6 #7 C7 39 37 37 1 120.103 114.622 5.481 0.683 1.078
N2 C6 #7 C11 39 37 37 1 120.101 114.622 5.479 0.682 1.078
C7 C6 #7 C11 37 37 37 0 119.795 119.977 -0.182 0.000 0.669
C6 C7 #8 C8 37 37 37 0 119.913 119.977 -0.064 0.000 0.669
C6 C7 #8 H2 37 37 5 0 121.157 120.571 0.586 0.004 0.563
C8 C7 #8 H2 37 37 5 0 118.931 120.571 -1.640 0.034 0.563
C7 C8 #9 C9 37 37 37 0 120.126 119.977 0.149 0.000 0.669
C7 C8 #9 H3 37 37 5 0 119.903 120.571 -0.668 0.006 0.563
C9 C8 #9 H3 37 37 5 0 119.970 120.571 -0.601 0.004 0.563
C8 C9 #10 C10 37 37 37 0 120.132 119.977 0.155 0.000 0.669
C8 C9 #10 H4 37 37 5 0 119.930 120.571 -0.641 0.005 0.563
C10 C9 #10 H4 37 37 5 0 119.939 120.571 -0.632 0.005 0.563
C9 C10 #11 C11 37 37 37 0 120.124 119.977 0.147 0.000 0.669
C9 C10 #11 H5 37 37 5 0 119.965 120.571 -0.606 0.005 0.563
C11 C10 #11 H5 37 37 5 0 119.910 120.571 -0.661 0.005 0.563
C6 C11 #12 C10 37 37 37 0 119.909 119.977 -0.068 0.000 0.669
C6 C11 #12 H6 37 37 5 0 121.141 120.571 0.570 0.004 0.563
C10 C11 #12 H6 37 37 5 0 118.950 120.571 -1.621 0.033 0.563
TOTAL ANGLE STRAIN ENERGY = 2.4861
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #2 C5 39 65 64 0 102.004 0.454 0.027 0.016 0.528
C5 N1 #2 N2 64 65 39 0 102.004 0.454 0.000 0.000 0.644
N1 N2 #3 N3 65 39 65 0 115.872 -1.026 0.027 -0.049 0.706
N3 N2 #3 N1 65 39 65 0 115.872 -1.026 0.023 -0.041 0.706
N1 N2 #3 C6 65 39 37 1 122.058 0.968 0.027 0.020 0.300
C6 N2 #3 N1 37 39 65 1 122.058 0.968 0.031 0.023 0.300
N3 N2 #3 C6 65 39 37 1 122.070 0.980 0.023 0.017 0.300
C6 N2 #3 N3 37 39 65 1 122.070 0.980 0.031 0.023 0.300
N2 N3 #4 C4 39 65 64 0 101.931 0.381 0.023 0.011 0.528
C4 N3 #4 N2 64 65 39 0 101.931 0.381 -0.003 -0.002 0.644
CL1 C4 #5 N3 12 64 65 0 122.144 1.946 -0.012 -0.029 0.500
N3 C4 #5 CL1 65 64 12 0 122.144 1.946 -0.003 -0.005 0.300
CL1 C4 #5 C5 12 64 64 0 127.446 3.388 -0.012 -0.050 0.500
C5 C4 #5 CL1 64 64 12 0 127.446 3.388 -0.023 -0.058 0.300
N3 C4 #5 C5 65 64 64 0 110.410 -3.160 -0.003 0.011 0.403
C5 C4 #5 N3 64 64 65 0 110.410 -3.160 -0.023 0.014 0.079
N1 C5 #6 C4 65 64 64 0 109.784 -3.786 0.000 -0.002 0.403
C4 C5 #6 N1 64 64 65 0 109.784 -3.786 -0.023 0.017 0.079
N1 C5 #6 H1 65 64 5 0 120.309 1.897 0.000 0.001 0.436
H1 C5 #6 N1 5 64 65 0 120.309 1.897 0.001 0.000 0.051
C4 C5 #6 H1 64 64 5 0 129.907 2.502 -0.023 -0.053 0.369
H1 C5 #6 C4 5 64 64 0 129.907 2.502 0.001 0.000 0.085
N2 C6 #7 C7 39 37 37 2 120.103 5.481 0.031 0.130 0.300
C7 C6 #7 N2 37 37 39 2 120.103 5.481 0.029 0.118 0.300
N2 C6 #7 C11 39 37 37 2 120.101 5.479 0.031 0.130 0.300
C11 C6 #7 N2 37 37 39 2 120.101 5.479 0.029 0.118 0.300
C7 C6 #7 C11 37 37 37 0 119.795 -0.182 0.029 0.005 -0.411
C11 C6 #7 C7 37 37 37 0 119.795 -0.182 0.029 0.005 -0.411
C6 C7 #8 C8 37 37 37 0 119.913 -0.064 0.029 0.002 -0.411
C8 C7 #8 C6 37 37 37 0 119.913 -0.064 0.022 0.001 -0.411
C6 C7 #8 H2 37 37 5 0 121.157 0.586 0.029 0.011 0.250
H2 C7 #8 C6 5 37 37 0 121.157 0.586 0.004 0.002 0.279
C8 C7 #8 H2 37 37 5 0 118.931 -1.640 0.022 -0.023 0.250
H2 C7 #8 C8 5 37 37 0 118.931 -1.640 0.004 -0.005 0.279
C7 C8 #9 C9 37 37 37 0 120.126 0.149 0.022 -0.003 -0.411
C9 C8 #9 C7 37 37 37 0 120.126 0.149 0.021 -0.003 -0.411
C7 C8 #9 H3 37 37 5 0 119.903 -0.668 0.022 -0.009 0.250
H3 C8 #9 C7 5 37 37 0 119.903 -0.668 0.003 -0.002 0.279
C9 C8 #9 H3 37 37 5 0 119.970 -0.601 0.021 -0.008 0.250
H3 C8 #9 C9 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279
C8 C9 #10 C10 37 37 37 0 120.132 0.155 0.021 -0.003 -0.411
C10 C9 #10 C8 37 37 37 0 120.132 0.155 0.021 -0.003 -0.411
C8 C9 #10 H4 37 37 5 0 119.930 -0.641 0.021 -0.008 0.250
H4 C9 #10 C8 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279
C10 C9 #10 H4 37 37 5 0 119.939 -0.632 0.021 -0.008 0.250
H4 C9 #10 C10 5 37 37 0 119.939 -0.632 0.003 -0.001 0.279
C9 C10 #11 C11 37 37 37 0 120.124 0.147 0.021 -0.003 -0.411
C11 C10 #11 C9 37 37 37 0 120.124 0.147 0.022 -0.003 -0.411
C9 C10 #11 H5 37 37 5 0 119.965 -0.606 0.021 -0.008 0.250
H5 C10 #11 C9 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279
C11 C10 #11 H5 37 37 5 0 119.910 -0.661 0.022 -0.009 0.250
H5 C10 #11 C11 5 37 37 0 119.910 -0.661 0.003 -0.002 0.279
C6 C11 #12 C10 37 37 37 0 119.909 -0.068 0.029 0.002 -0.411
C10 C11 #12 C6 37 37 37 0 119.909 -0.068 0.022 0.002 -0.411
C6 C11 #12 H6 37 37 5 0 121.141 0.570 0.029 0.010 0.250
H6 C11 #12 C6 5 37 37 0 121.141 0.570 0.004 0.002 0.279
C10 C11 #12 H6 37 37 5 0 118.950 -1.621 0.022 -0.023 0.250
H6 C11 #12 C10 5 37 37 0 118.950 -1.621 0.004 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2666
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 N3 C6 #7 65 39 65 37 0.000 0.000 0.020
N1 N2 C6 N3 #4 65 39 37 65 0.000 0.000 0.020
N3 N2 C6 N1 #2 65 39 37 65 0.000 0.000 0.020
CL1 C4 N3 C5 #6 12 64 65 64 0.000 0.000 0.040
CL1 C4 C5 N3 #4 12 64 64 65 0.000 0.000 0.040
N3 C4 C5 CL1 #1 65 64 64 12 0.000 0.000 0.040
N1 C5 C4 H1 #13 65 64 64 5 0.000 0.000 0.052
N1 C5 H1 C4 #5 65 64 5 64 0.000 0.000 0.052
C4 C5 H1 N1 #2 64 64 5 65 0.000 0.000 0.052
N2 C6 C7 C11 #12 39 37 37 37 0.000 0.000 0.035
N2 C6 C11 C7 #8 39 37 37 37 0.000 0.000 0.035
C7 C6 C11 N2 #3 37 37 37 39 0.000 0.000 0.035
C6 C7 C8 H2 #14 37 37 37 5 0.000 0.000 0.015
C6 C7 H2 C8 #9 37 37 5 37 0.000 0.000 0.015
C8 C7 H2 C6 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H3 #15 37 37 37 5 0.000 0.000 0.015
C7 C8 H3 C9 #10 37 37 5 37 0.000 0.000 0.015
C9 C8 H3 C7 #8 37 37 5 37 0.000 0.000 0.015
C8 C9 C10 H4 #16 37 37 37 5 0.000 0.000 0.015
C8 C9 H4 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C9 H4 C8 #9 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H5 #17 37 37 37 5 0.000 0.000 0.015
C9 C10 H5 C11 #12 37 37 5 37 0.000 0.000 0.015
C11 C10 H5 C9 #10 37 37 5 37 0.000 0.000 0.015
C6 C11 C10 H6 #18 37 37 37 5 0.000 0.000 0.015
C6 C11 H6 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C11 H6 C6 #7 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #5 N3 #4 N2 12 64 65 39 0 -179.999 0.000 0.000 7.000 0.000
CL1 C4 #5 C5 #6 N1 12 64 64 65 0 -179.998 0.000 0.000 7.000 0.000
CL1 C4 #5 C5 #6 H1 12 64 64 5 0 0.000 0.000 0.000 7.000 0.000
N1 N2 #3 N3 #4 C4 65 39 65 64 0 -0.002 0.000 0.000 4.000 0.000
N1 N2 #3 C6 #7 C7 65 39 37 37 1 -179.999 0.000 0.000 6.000 0.000
N1 N2 #3 C6 #7 C11 65 39 37 37 1 0.003 0.000 0.000 6.000 0.000
N1 C5 #6 C4 #5 N3 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000
N2 N1 #2 C5 #6 C4 39 65 64 64 0 -0.004 0.000 0.000 7.000 0.000
N2 N1 #2 C5 #6 H1 39 65 64 5 0 179.997 0.000 0.000 7.000 0.000
N2 N3 #4 C4 #5 C5 39 65 64 64 0 -0.001 0.000 0.000 7.000 0.000
N2 C6 #7 C7 #8 C8 39 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
N2 C6 #7 C7 #8 H2 39 37 37 5 0 0.006 0.000 0.000 7.000 0.000
N2 C6 #7 C11 #12 C10 39 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N2 C6 #7 C11 #12 H6 39 37 37 5 0 0.001 0.000 0.000 7.000 0.000
N3 N2 #3 N1 #2 C5 65 39 65 64 0 0.004 0.000 0.000 4.000 0.000
N3 N2 #3 C6 #7 C7 65 39 37 37 1 -0.003 0.000 0.000 6.000 0.000
N3 N2 #3 C6 #7 C11 65 39 37 37 1 180.000 0.000 0.000 6.000 0.000
N3 C4 #5 C5 #6 H1 65 64 64 5 0 -179.997 0.000 0.000 7.000 0.000
C4 N3 #4 N2 #3 C6 64 65 39 37 0 -179.999 0.000 0.000 4.000 0.000
C5 N1 #2 N2 #3 C6 64 65 39 37 0 -179.999 0.000 0.000 4.000 0.000
C6 C7 #8 C8 #9 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 H3 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C6 C11 #12 C10 #11 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C6 C11 #12 C10 #11 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C6 #7 C11 #12 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C7 C6 #7 C11 #12 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C8 C7 #8 C6 #7 C11 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C8 C9 #10 C10 #11 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C9 C8 #9 C7 #8 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C9 C10 #11 C11 #12 H6 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 H3 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C11 C6 #7 C7 #8 H2 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C11 C10 #11 C9 #10 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
H2 C7 #8 C8 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H3 C8 #9 C9 #10 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H4 C9 #10 C10 #11 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
H5 C10 #11 C11 #12 H6 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.391 18.454 35.071 -16.616 15.936 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 CL1 #1 3.872 -0.135 0.207 -0.342 5.520 3.995 0.139
N2 #3 CL1 #1 3.732 -0.092 0.379 -0.471 -6.958 4.038 0.141
C6 #7 CL1 #1 5.033 -0.065 0.011 -0.076 0.185 4.142 0.136
C6 #7 C4 #5 3.463 0.219 0.689 -0.470 -0.671 4.193 0.068
C6 #7 C5 #6 3.470 0.209 0.673 -0.464 -0.226 4.193 0.068
C7 #8 N1 #2 3.706 -0.035 0.210 -0.244 7.030 4.055 0.068
C7 #8 N3 #4 2.846 2.330 3.664 -1.335 9.116 4.055 0.068
C7 #8 C4 #5 4.129 -0.067 0.083 -0.150 -4.909 4.193 0.068
C7 #8 C5 #6 4.527 -0.057 0.025 -0.082 -1.511 4.193 0.068
C8 #9 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069
C8 #9 N3 #4 4.242 -0.063 0.038 -0.101 8.202 4.055 0.068
C9 #10 N2 #3 4.215 -0.067 0.047 -0.114 -10.032 4.095 0.069
C9 #10 C6 #7 2.796 3.946 5.793 -1.848 0.302 4.193 0.068
C10 #11 N1 #2 4.245 -0.063 0.038 -0.101 8.198 4.055 0.068
C10 #11 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069
C10 #11 C7 #8 2.796 3.946 5.793 -1.848 1.969 4.193 0.068
C11 #12 N1 #2 2.848 2.312 3.640 -1.329 9.110 4.055 0.068
C11 #12 N3 #4 3.702 -0.033 0.213 -0.246 7.038 4.055 0.068
C11 #12 C4 #5 4.519 -0.057 0.026 -0.083 -4.490 4.193 0.068
C11 #12 C5 #6 4.134 -0.068 0.081 -0.149 -1.652 4.193 0.068
C11 #12 C8 #9 2.796 3.945 5.793 -1.847 1.969 4.193 0.068
H1 #13 CL1 #1 3.156 0.082 0.385 -0.303 -1.433 3.713 0.053
H1 #13 N2 #3 3.136 0.026 0.174 -0.148 10.072 3.633 0.028
H1 #13 N3 #4 3.291 -0.019 0.081 -0.100 -7.904 3.563 0.030
H2 #14 N2 #3 2.694 0.512 0.905 -0.393 11.695 3.633 0.028
H2 #14 N3 #4 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030
H2 #14 C4 #5 3.864 -0.024 0.019 -0.044 5.241 3.793 0.025
H2 #14 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H2 #14 C10 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H2 #14 C11 #12 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H3 #15 C6 #7 3.408 -0.005 0.093 -0.099 -0.248 3.793 0.025
H3 #15 C10 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #15 C11 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H3 #15 H2 #14 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
H4 #16 C6 #7 3.883 -0.024 0.018 -0.042 -0.291 3.793 0.025
H4 #16 C7 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #16 C11 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H5 #17 C6 #7 3.408 -0.006 0.093 -0.099 -0.248 3.793 0.025
H5 #17 C7 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H5 #17 C8 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #17 H4 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H6 #18 N1 #2 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030
H6 #18 N2 #3 2.694 0.513 0.907 -0.393 11.697 3.633 0.028
H6 #18 C5 #6 3.868 -0.024 0.019 -0.043 1.765 3.793 0.025
H6 #18 C7 #8 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #18 C8 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H6 #18 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #18 H5 #17 2.465 0.062 0.207 -0.145 2.228 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE 981051407
New Structure Name/Conformational Index: COHKOZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI O9 #2 OC=N N2 #3 N5A N4 #4 N5B
N7 #5 NSP N11 #6 N=C C3 #7 C5B C5 #8 C5A
C6 #9 CSP C8 #10 C=N C10 #11 CR H11 #12 HN=C
H101 #13 HC H102 #14 HC H103 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 O9 #2 6 N2 #3 65 N4 #4 66
N7 #5 42 N11 #6 9 C3 #7 64 C5 #8 63
C6 #9 4 C8 #10 3 C10 #11 1 H11 #12 27
H101 #13 5 H102 #14 5 H103 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O9 #2 0.000 N2 #3 0.000 N4 #4 0.000
N7 #5 0.000 N11 #6 0.000 C3 #7 0.000 C5 #8 0.000
C6 #9 0.000 C8 #10 0.000 C10 #11 0.000 H11 #12 0.000
H101 #13 0.000 H102 #14 0.000 H103 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.181 O9 #2 -0.430 N2 #3 -0.510 N4 #4 -0.565
N7 #5 -0.557 N11 #6 -0.850 C3 #7 0.535 C5 #8 0.293
C6 #9 0.538 C8 #10 0.685 C10 #11 0.280 H11 #12 0.400
H101 #13 0.000 H102 #14 0.000 H103 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 58.62059
Bond Stretching 0.60762
Angle Bending 4.15053
Out-of-Plane Bending 0.00000
Stretch-Bend 0.27451
Bond Torsion
Rotatable Bonds 0.84198
Ring Bonds 0.00000
Total Torsion 0.84198
Nonbonded
vdW Repulsion 17.47878
vdW Attraction -9.87149
Net vdW 7.60729
Electrostatic 45.13867
RMS gradient = 4.10E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N2 #3 44 65 0 1.674 1.684 -0.010 0.025 3.374
S1 #1 C5 #8 44 63 0 1.711 1.717 -0.006 0.009 3.589
O9 #2 C8 #10 6 3 0 1.358 1.355 0.003 0.004 5.801
O9 #2 C10 #11 6 1 0 1.432 1.418 0.014 0.069 5.047
N2 #3 C3 #7 65 64 0 1.336 1.335 0.001 0.000 8.258
N4 #4 C3 #7 66 64 0 1.393 1.369 0.024 0.172 4.456
N4 #4 C5 #8 66 63 0 1.322 1.313 0.009 0.050 8.326
N7 #5 C6 #9 42 4 0 1.163 1.160 0.003 0.011 16.582
N11 #6 C8 #10 9 3 0 1.293 1.290 0.003 0.006 10.077
N11 #6 H11 #12 9 27 0 1.031 1.026 0.005 0.011 6.230
C3 #7 C6 #9 64 4 1 1.437 1.422 0.015 0.089 5.492
C5 #8 C8 #10 63 3 1 1.444 1.423 0.021 0.159 5.468
C10 #11 H101 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #11 H102 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #11 H103 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.6076
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 S1 #1 C5 65 44 63 0 93.504 94.137 -0.633 0.020 2.261
C8 O9 #2 C10 3 6 1 0 115.882 108.055 7.827 1.172 0.923
S1 N2 #3 C3 44 65 64 0 106.072 103.829 2.243 0.155 1.430
C3 N4 #4 C5 64 66 63 0 107.491 103.779 3.712 0.355 1.206
C8 N11 #6 H11 3 9 27 0 108.040 108.779 -0.739 0.010 0.818
N2 C3 #7 N4 65 64 66 0 120.269 115.369 4.900 0.536 1.055
N2 C3 #7 C6 65 64 4 1 119.537 117.401 2.136 0.102 1.036
N4 C3 #7 C6 66 64 4 1 120.194 118.254 1.940 0.082 1.010
S1 C5 #8 N4 44 63 66 0 112.665 114.516 -1.851 0.065 0.854
S1 C5 #8 C8 44 63 3 1 124.167 120.481 3.686 0.271 0.935
N4 C5 #8 C8 66 63 3 1 123.169 123.049 0.120 0.000 0.950
N7 C6 #9 C3 42 4 64 1 179.411 180.000 -0.589 0.004 0.473
O9 C8 #10 N11 6 3 9 0 122.649 119.478 3.171 0.275 1.275
O9 C8 #10 C5 6 3 63 1 113.877 109.082 4.795 0.652 1.339
N11 C8 #10 C5 9 3 63 1 123.474 120.054 3.420 0.251 1.004
O9 C10 #11 H101 6 1 5 0 107.856 108.577 -0.721 0.009 0.781
O9 C10 #11 H102 6 1 5 0 110.534 108.577 1.957 0.065 0.781
O9 C10 #11 H103 6 1 5 0 110.534 108.577 1.957 0.065 0.781
H101 C10 #11 H102 5 1 5 0 108.362 108.836 -0.474 0.003 0.516
H101 C10 #11 H103 5 1 5 0 108.363 108.836 -0.473 0.003 0.516
H102 C10 #11 H103 5 1 5 0 111.083 108.836 2.247 0.056 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1505
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 S1 #1 C5 65 44 63 0 93.504 -0.633 -0.010 0.016 0.978
C5 S1 #1 N2 63 44 65 0 93.504 -0.633 -0.006 0.008 0.857
C8 O9 #2 C10 3 6 1 0 115.882 7.827 0.003 0.015 0.252
C10 O9 #2 C8 1 6 3 0 115.882 7.827 0.014 -0.042 -0.153
S1 N2 #3 C3 44 65 64 0 106.072 2.243 -0.010 -0.047 0.816
C3 N2 #3 S1 64 65 44 0 106.072 2.243 0.001 0.002 0.543
C3 N4 #4 C5 64 66 63 0 107.491 3.712 0.024 -0.038 -0.173
C5 N4 #4 C3 63 66 64 0 107.491 3.712 0.009 0.018 0.213
C8 N11 #6 H11 3 9 27 0 108.040 -0.739 0.003 -0.002 0.464
H11 N11 #6 C8 27 9 3 0 108.040 -0.739 0.005 -0.002 0.222
N2 C3 #7 N4 65 64 66 0 120.269 4.900 0.001 0.003 0.406
N4 C3 #7 N2 66 64 65 0 120.269 4.900 0.024 0.019 0.066
N2 C3 #7 C6 65 64 4 1 119.537 2.136 0.001 0.001 0.300
C6 C3 #7 N2 4 64 65 1 119.537 2.136 0.015 0.025 0.300
N4 C3 #7 C6 66 64 4 1 120.194 1.940 0.024 0.035 0.300
C6 C3 #7 N4 4 64 66 1 120.194 1.940 0.015 0.022 0.300
S1 C5 #8 N4 44 63 66 0 112.665 -1.851 -0.006 0.015 0.542
N4 C5 #8 S1 66 63 44 0 112.665 -1.851 0.009 -0.016 0.365
S1 C5 #8 C8 44 63 3 1 124.167 3.686 -0.006 -0.028 0.500
C8 C5 #8 S1 3 63 44 1 124.167 3.686 0.021 0.057 0.300
N4 C5 #8 C8 66 63 3 1 123.169 0.120 0.009 0.001 0.300
C8 C5 #8 N4 3 63 66 1 123.169 0.120 0.021 0.002 0.300
O9 C8 #10 N11 6 3 9 0 122.649 3.171 0.003 0.007 0.300
N11 C8 #10 O9 9 3 6 0 122.649 3.171 0.003 0.007 0.300
O9 C8 #10 C5 6 3 63 2 113.877 4.795 0.003 0.011 0.300
C5 C8 #10 O9 63 3 6 2 113.877 4.795 0.021 0.074 0.300
N11 C8 #10 C5 9 3 63 2 123.474 3.420 0.003 0.007 0.300
C5 C8 #10 N11 63 3 9 2 123.474 3.420 0.021 0.053 0.300
O9 C10 #11 H101 6 1 5 0 107.856 -0.721 0.014 -0.011 0.436
H101 C10 #11 O9 5 1 6 0 107.856 -0.721 0.001 0.000 0.013
O9 C10 #11 H102 6 1 5 0 110.534 1.957 0.014 0.030 0.436
H102 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013
O9 C10 #11 H103 6 1 5 0 110.534 1.957 0.014 0.030 0.436
H103 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013
H101 C10 #11 H102 5 1 5 0 108.362 -0.474 0.001 0.000 0.115
H102 C10 #11 H101 5 1 5 0 108.362 -0.474 0.001 0.000 0.115
H101 C10 #11 H103 5 1 5 0 108.363 -0.473 0.001 0.000 0.115
H103 C10 #11 H101 5 1 5 0 108.363 -0.473 0.001 0.000 0.115
H102 C10 #11 H103 5 1 5 0 111.083 2.247 0.001 0.001 0.115
H103 C10 #11 H102 5 1 5 0 111.083 2.247 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2745
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 N4 C6 #9 65 64 66 4 0.000 0.000 0.040
N2 C3 C6 N4 #4 65 64 4 66 0.000 0.000 0.040
N4 C3 C6 N2 #3 66 64 4 65 0.000 0.000 0.040
S1 C5 N4 C8 #10 44 63 66 3 0.000 0.000 0.050
S1 C5 C8 N4 #4 44 63 3 66 0.000 0.000 0.050
N4 C5 C8 S1 #1 66 63 3 44 0.000 0.000 0.050
O9 C8 N11 C5 #8 6 3 9 63 0.000 0.000 0.130
O9 C8 C5 N11 #6 6 3 63 9 0.000 0.000 0.130
N11 C8 C5 O9 #2 9 3 63 6 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #3 C3 #7 N4 44 65 64 66 0 -0.006 0.000 0.000 7.000 0.000
S1 N2 #3 C3 #7 C6 44 65 64 4 0 -179.997 0.000 0.000 7.000 0.000
S1 C5 #8 N4 #4 C3 44 63 66 64 0 -0.001 0.000 0.000 7.000 0.000
S1 C5 #8 C8 #10 O9 44 63 3 6 1 0.001 0.000 0.000 2.500 0.000
S1 C5 #8 C8 #10 N11 44 63 3 9 1 180.000 0.000 0.000 2.500 0.000
O9 C8 #10 N11 #6 H11 6 3 9 27 0 179.999 0.000 0.000 16.000 0.000
O9 C8 #10 C5 #8 N4 6 3 63 66 1 -179.998 0.000 0.000 2.500 0.000
N2 S1 #1 C5 #8 N4 65 44 63 66 0 -0.002 0.000 0.000 7.000 0.000
N2 S1 #1 C5 #8 C8 65 44 63 3 0 179.999 0.000 0.000 7.000 0.000
N2 C3 #7 N4 #4 C5 65 64 66 63 0 0.005 0.000 0.000 7.000 0.000
N4 C5 #8 C8 #10 N11 66 63 3 9 1 0.000 0.000 0.000 2.500 0.000
N11 C8 #10 O9 #2 C10 9 3 6 1 0 0.002 0.000 0.000 5.500 0.000
C3 N2 #3 S1 #1 C5 64 65 44 63 0 0.004 0.000 0.000 7.000 0.000
C3 N4 #4 C5 #8 C8 64 66 63 3 0 179.998 0.000 0.000 7.000 0.000
C5 N4 #4 C3 #7 C6 63 66 64 4 0 179.996 0.000 0.000 7.000 0.000
C5 C8 #10 O9 #2 C10 63 3 6 1 2 -179.999 0.000 0.000 5.500 0.000
C5 C8 #10 N11 #6 H11 63 3 9 27 0 0.001 0.000 0.000 16.000 0.000
C8 O9 #2 C10 #11 H101 3 6 1 5 0 -180.000 0.000 0.572 0.000 -0.304
C8 O9 #2 C10 #11 H102 3 6 1 5 0 -61.701 0.421 0.572 0.000 -0.304
C8 O9 #2 C10 #11 H103 3 6 1 5 0 61.699 0.421 0.572 0.000 -0.304
TOTAL TORSION STRAIN ENERGY = 0.8420
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
53.588 7.607 17.479 -9.871 45.139 0.842
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O9 #2 S1 #1 2.959 2.578 4.372 -1.794 -6.431 4.057 0.117
N4 #4 O9 #2 3.591 -0.074 0.074 -0.148 16.627 3.590 0.074
N7 #5 S1 #1 4.949 -0.070 0.013 -0.083 -6.687 4.162 0.130
N7 #5 N2 #3 3.464 -0.002 0.305 -0.307 20.119 3.890 0.072
N7 #5 N4 #4 3.509 -0.052 0.172 -0.223 22.037 3.767 0.070
N11 #6 S1 #1 3.993 -0.121 0.192 -0.313 -9.463 4.127 0.126
N11 #6 N4 #4 2.880 0.684 1.421 -0.736 40.841 3.709 0.071
C3 #7 O9 #2 4.511 -0.041 0.011 -0.051 -16.747 3.936 0.063
C3 #7 N11 #6 4.235 -0.060 0.033 -0.094 -35.239 4.015 0.066
C5 #8 N7 #5 4.678 -0.043 0.010 -0.053 -11.468 4.055 0.068
C6 #9 S1 #1 3.803 -0.006 0.559 -0.565 6.285 4.268 0.133
C6 #9 C5 #8 3.547 0.106 0.497 -0.391 10.920 4.174 0.068
C8 #10 N2 #3 3.885 -0.069 0.083 -0.152 -22.088 3.938 0.070
C8 #10 C3 #7 3.583 0.029 0.349 -0.319 25.123 4.095 0.067
C10 #11 S1 #1 4.387 -0.118 0.069 -0.187 3.787 4.180 0.128
C10 #11 N11 #6 2.688 2.640 4.090 -1.449 -21.648 3.867 0.069
C10 #11 C5 #8 3.660 -0.014 0.254 -0.268 5.509 4.075 0.067
H11 #12 N4 #4 2.370 -0.016 0.035 -0.051 -31.028 2.494 0.018
H11 #12 C5 #8 2.419 0.936 1.505 -0.569 11.828 3.403 0.031
H101 #13 N11 #6 3.764 -0.026 0.012 -0.038 0.000 3.489 0.031
H101 #13 C8 #10 3.270 -0.007 0.102 -0.109 0.000 3.633 0.027
H102 #14 N11 #6 2.683 0.343 0.685 -0.342 0.000 3.489 0.031
H102 #14 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H102 #14 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027
H103 #15 N11 #6 2.683 0.343 0.685 -0.342 0.000 3.489 0.031
H103 #15 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H103 #15 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE 981051407
New Structure Name/Conformational Index: COJFIQ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPD+ C2 #2 CB N3 #3 NPYD C4 #4 C5
C5 #5 C5 C6 #6 CB N6 #7 NC=N N7 #8 NIM+
C8 #9 CIM+ N9 #10 NIM+ C10 #11 CR C11 #12 CR
H1 #13 HPD+ H7 #14 HIM+ H8 #15 HC H9 #16 HIM+
H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC
H14 #21 HC H15 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 58 C2 #2 37 N3 #3 38 C4 #4 78
C5 #5 78 C6 #6 37 N6 #7 40 N7 #8 81
C8 #9 80 N9 #10 81 C10 #11 1 C11 #12 1
H1 #13 36 H7 #14 36 H8 #15 5 H9 #16 36
H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5
H14 #21 5 H15 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.500
C8 #9 0.000 N9 #10 0.500 C10 #11 0.000 C11 #12 0.000
H1 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 C2 #2 0.521 N3 #3 -0.579 C4 #4 0.619
C5 #5 0.309 C6 #6 0.502 N6 #7 -0.838 N7 #8 -0.700
C8 #9 0.650 N9 #10 -0.700 C10 #11 0.369 C11 #12 0.369
H1 #13 0.457 H7 #14 0.450 H8 #15 0.150 H9 #16 0.450
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H2 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 74.97485
Bond Stretching 2.11429
Angle Bending 8.54142
Out-of-Plane Bending -0.38986
Stretch-Bend -0.06255
Bond Torsion
Rotatable Bonds 8.09801
Ring Bonds 0.14863
Total Torsion 8.24664
Nonbonded
vdW Repulsion 35.60191
vdW Attraction -18.94110
Net vdW 16.66081
Electrostatic 39.86409
RMS gradient = 2.78E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 58 37 0 1.343 1.326 0.017 0.146 7.432
N1 #1 C6 #6 58 37 0 1.352 1.326 0.026 0.340 7.432
N1 #1 H1 #13 58 36 0 1.021 1.019 0.002 0.002 6.610
C2 #2 N3 #3 37 38 0 1.350 1.333 0.017 0.122 5.737
C2 #2 H2 #23 37 5 0 1.088 1.084 0.004 0.008 5.306
N3 #3 C4 #4 38 78 0 1.366 1.366 0.000 0.000 6.218
C4 #4 C5 #5 78 78 0 1.391 1.374 0.017 0.109 5.573
C4 #4 N9 #10 78 81 0 1.361 1.381 -0.020 0.148 5.046
C5 #5 C6 #6 78 37 0 1.412 1.375 0.037 0.610 6.719
C5 #5 N7 #8 78 81 0 1.393 1.381 0.012 0.048 5.046
C6 #6 N6 #7 37 40 0 1.389 1.398 -0.009 0.034 6.168
N6 #7 C10 #11 40 1 0 1.474 1.446 0.028 0.271 4.922
N6 #7 C11 #12 40 1 0 1.468 1.446 0.022 0.159 4.922
N7 #8 C8 #9 81 80 0 1.345 1.335 0.010 0.057 8.237
N7 #8 H7 #14 81 36 0 1.019 1.016 0.003 0.006 6.980
C8 #9 N9 #10 80 81 0 1.335 1.335 0.000 0.000 8.237
C8 #9 H8 #15 80 5 0 1.086 1.076 0.010 0.039 5.633
N9 #10 H9 #16 81 36 0 1.019 1.016 0.003 0.005 6.980
C10 #11 H10 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H11 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #11 H12 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H13 #20 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #12 H14 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H15 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.1143
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 58 37 0 124.851 122.710 2.141 0.099 0.996
C2 N1 #1 H1 37 58 36 0 118.740 118.713 0.027 0.000 0.650
C6 N1 #1 H1 37 58 36 0 116.340 118.713 -2.373 0.082 0.650
N1 C2 #2 N3 58 37 38 0 125.110 128.362 -3.252 0.232 0.979
N1 C2 #2 H2 58 37 5 0 117.257 113.316 3.941 0.231 0.699
N3 C2 #2 H2 38 37 5 0 117.629 115.588 2.041 0.062 0.693
C2 N3 #3 C4 37 38 78 0 111.433 114.813 -3.380 0.287 1.118
N3 C4 #4 C5 38 78 78 0 125.972 130.617 -4.645 0.412 0.844
N3 C4 #4 N9 38 78 81 0 126.672 123.532 3.140 0.216 1.023
C5 C4 #4 N9 78 78 81 0 107.356 105.130 2.226 0.139 1.302
C4 C5 #5 C6 78 78 37 0 119.542 128.249 -8.707 1.416 0.803
C4 C5 #5 N7 78 78 81 0 104.766 105.130 -0.364 0.004 1.302
C6 C5 #5 N7 37 78 81 0 135.686 128.714 6.972 0.876 0.864
N1 C6 #6 C5 58 37 78 0 113.073 110.842 2.231 0.128 1.188
N1 C6 #6 N6 58 37 40 0 116.822 119.417 -2.595 0.166 1.103
C5 C6 #6 N6 78 37 40 0 129.973 123.604 6.369 0.791 0.931
C6 N6 #7 C10 37 40 1 0 114.794 107.349 7.445 0.962 0.835
C6 N6 #7 C11 37 40 1 0 118.269 107.349 10.920 2.016 0.835
C10 N6 #7 C11 1 40 1 0 113.326 113.703 -0.377 0.003 1.064
C5 N7 #8 C8 78 81 80 0 110.375 110.556 -0.181 0.001 0.957
C5 N7 #8 H7 78 81 36 0 126.988 124.658 2.330 0.068 0.578
C8 N7 #8 H7 80 81 36 0 122.632 124.787 -2.155 0.059 0.575
N7 C8 #9 N9 81 80 81 0 106.873 108.609 -1.736 0.081 1.205
N7 C8 #9 H8 81 80 5 0 126.430 125.682 0.748 0.008 0.651
N9 C8 #9 H8 81 80 5 0 126.697 125.682 1.015 0.015 0.651
C4 N9 #10 C8 78 81 80 0 110.628 110.556 0.072 0.000 0.957
C4 N9 #10 H9 78 81 36 0 124.201 124.658 -0.457 0.003 0.578
C8 N9 #10 H9 80 81 36 0 125.171 124.787 0.384 0.002 0.575
N6 C10 #11 H10 40 1 5 0 110.683 109.870 0.813 0.010 0.719
N6 C10 #11 H11 40 1 5 0 110.262 109.870 0.392 0.002 0.719
N6 C10 #11 H12 40 1 5 0 111.432 109.870 1.562 0.038 0.719
H10 C10 #11 H11 5 1 5 0 108.426 108.836 -0.410 0.002 0.516
H10 C10 #11 H12 5 1 5 0 108.785 108.836 -0.051 0.000 0.516
H11 C10 #11 H12 5 1 5 0 107.137 108.836 -1.699 0.033 0.516
N6 C11 #12 H13 40 1 5 0 111.098 109.870 1.228 0.024 0.719
N6 C11 #12 H14 40 1 5 0 109.918 109.870 0.048 0.000 0.719
N6 C11 #12 H15 40 1 5 0 111.210 109.870 1.340 0.028 0.719
H13 C11 #12 H14 5 1 5 0 107.056 108.836 -1.780 0.036 0.516
H13 C11 #12 H15 5 1 5 0 109.375 108.836 0.539 0.003 0.516
H14 C11 #12 H15 5 1 5 0 108.048 108.836 -0.788 0.007 0.516
TOTAL ANGLE STRAIN ENERGY = 8.5414
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 58 37 0 124.851 2.141 0.017 0.027 0.300
C6 N1 #1 C2 37 58 37 0 124.851 2.141 0.026 0.042 0.300
C2 N1 #1 H1 37 58 36 0 118.740 0.027 0.017 0.000 0.300
H1 N1 #1 C2 36 58 37 0 118.740 0.027 0.002 0.000 0.100
C6 N1 #1 H1 37 58 36 0 116.340 -2.373 0.026 -0.046 0.300
H1 N1 #1 C6 36 58 37 0 116.340 -2.373 0.002 -0.001 0.100
N1 C2 #2 N3 58 37 38 0 125.110 -3.252 0.017 -0.041 0.300
N3 C2 #2 N1 38 37 58 0 125.110 -3.252 0.017 -0.043 0.300
N1 C2 #2 H2 58 37 5 0 117.257 3.941 0.017 0.050 0.300
H2 C2 #2 N1 5 37 58 0 117.257 3.941 0.004 0.004 0.100
N3 C2 #2 H2 38 37 5 0 117.629 2.041 0.017 0.035 0.389
H2 C2 #2 N3 5 37 38 0 117.629 2.041 0.004 0.006 0.267
C2 N3 #3 C4 37 38 78 0 111.433 -3.380 0.017 -0.045 0.300
C4 N3 #3 C2 78 38 37 0 111.433 -3.380 0.000 -0.001 0.300
N3 C4 #4 C5 38 78 78 0 125.972 -4.645 0.000 -0.001 0.300
C5 C4 #4 N3 78 78 38 0 125.972 -4.645 0.017 -0.059 0.300
N3 C4 #4 N9 38 78 81 0 126.672 3.140 0.000 0.001 0.300
N9 C4 #4 N3 81 78 38 0 126.672 3.140 -0.020 -0.047 0.300
C5 C4 #4 N9 78 78 81 0 107.356 2.226 0.017 -0.037 -0.398
N9 C4 #4 C5 81 78 78 0 107.356 2.226 -0.020 -0.035 0.314
C4 C5 #5 C6 78 78 37 0 119.542 -8.707 0.017 -0.110 0.300
C6 C5 #5 C4 37 78 78 0 119.542 -8.707 0.037 -0.242 0.300
C4 C5 #5 N7 78 78 81 0 104.766 -0.364 0.017 0.006 -0.398
N7 C5 #5 C4 81 78 78 0 104.766 -0.364 0.012 -0.003 0.314
C6 C5 #5 N7 37 78 81 0 135.686 6.972 0.037 0.194 0.300
N7 C5 #5 C6 81 78 37 0 135.686 6.972 0.012 0.061 0.300
N1 C6 #6 C5 58 37 78 0 113.073 2.231 0.026 0.044 0.300
C5 C6 #6 N1 78 37 58 0 113.073 2.231 0.037 0.062 0.300
N1 C6 #6 N6 58 37 40 0 116.822 -2.595 0.026 -0.051 0.300
N6 C6 #6 N1 40 37 58 0 116.822 -2.595 -0.009 0.017 0.300
C5 C6 #6 N6 78 37 40 0 129.973 6.369 0.037 0.177 0.300
N6 C6 #6 C5 40 37 78 0 129.973 6.369 -0.009 -0.041 0.300
C6 N6 #7 C10 37 40 1 0 114.794 7.445 -0.009 -0.095 0.590
C10 N6 #7 C6 1 40 37 0 114.794 7.445 0.028 0.081 0.153
C6 N6 #7 C11 37 40 1 0 118.269 10.920 -0.009 -0.140 0.590
C11 N6 #7 C6 1 40 37 0 118.269 10.920 0.022 0.091 0.153
C10 N6 #7 C11 1 40 1 0 113.326 -0.377 0.028 -0.008 0.300
C11 N6 #7 C10 1 40 1 0 113.326 -0.377 0.022 -0.006 0.300
C5 N7 #8 C8 78 81 80 0 110.375 -0.181 0.012 -0.002 0.366
C8 N7 #8 C5 80 81 78 0 110.375 -0.181 0.010 -0.002 0.419
C5 N7 #8 H7 78 81 36 0 126.988 2.330 0.012 0.025 0.368
H7 N7 #8 C5 36 81 78 0 126.988 2.330 0.003 0.000 0.021
C8 N7 #8 H7 80 81 36 0 122.632 -2.155 0.010 -0.023 0.422
H7 N7 #8 C8 36 81 80 0 122.632 -2.155 0.003 0.000 0.018
N7 C8 #9 N9 81 80 81 0 106.873 -1.736 0.010 -0.032 0.732
N9 C8 #9 N7 81 80 81 0 106.873 -1.736 0.000 0.001 0.732
N7 C8 #9 H8 81 80 5 0 126.430 0.748 0.010 0.013 0.691
H8 C8 #9 N7 5 80 81 0 126.430 0.748 0.010 -0.002 -0.101
N9 C8 #9 H8 81 80 5 0 126.697 1.015 0.000 0.000 0.691
H8 C8 #9 N9 5 80 81 0 126.697 1.015 0.010 -0.003 -0.101
C4 N9 #10 C8 78 81 80 0 110.628 0.072 -0.020 -0.001 0.366
C8 N9 #10 C4 80 81 78 0 110.628 0.072 0.000 0.000 0.419
C4 N9 #10 H9 78 81 36 0 124.201 -0.457 -0.020 0.008 0.368
H9 N9 #10 C4 36 81 78 0 124.201 -0.457 0.003 0.000 0.021
C8 N9 #10 H9 80 81 36 0 125.171 0.384 0.000 0.000 0.422
H9 N9 #10 C8 36 81 80 0 125.171 0.384 0.003 0.000 0.018
N6 C10 #11 H10 40 1 5 0 110.683 0.813 0.028 0.019 0.335
H10 C10 #11 N6 5 1 40 0 110.683 0.813 0.003 0.000 0.023
N6 C10 #11 H11 40 1 5 0 110.262 0.392 0.028 0.009 0.335
H11 C10 #11 N6 5 1 40 0 110.262 0.392 0.002 0.000 0.023
N6 C10 #11 H12 40 1 5 0 111.432 1.562 0.028 0.037 0.335
H12 C10 #11 N6 5 1 40 0 111.432 1.562 0.002 0.000 0.023
H10 C10 #11 H11 5 1 5 0 108.426 -0.410 0.003 0.000 0.115
H11 C10 #11 H10 5 1 5 0 108.426 -0.410 0.002 0.000 0.115
H10 C10 #11 H12 5 1 5 0 108.785 -0.051 0.003 0.000 0.115
H12 C10 #11 H10 5 1 5 0 108.785 -0.051 0.002 0.000 0.115
H11 C10 #11 H12 5 1 5 0 107.137 -1.699 0.002 -0.001 0.115
H12 C10 #11 H11 5 1 5 0 107.137 -1.699 0.002 -0.001 0.115
N6 C11 #12 H13 40 1 5 0 111.098 1.228 0.022 0.022 0.335
H13 C11 #12 N6 5 1 40 0 111.098 1.228 0.003 0.000 0.023
N6 C11 #12 H14 40 1 5 0 109.918 0.048 0.022 0.001 0.335
H14 C11 #12 N6 5 1 40 0 109.918 0.048 0.002 0.000 0.023
N6 C11 #12 H15 40 1 5 0 111.210 1.340 0.022 0.024 0.335
H15 C11 #12 N6 5 1 40 0 111.210 1.340 0.002 0.000 0.023
H13 C11 #12 H14 5 1 5 0 107.056 -1.780 0.003 -0.001 0.115
H14 C11 #12 H13 5 1 5 0 107.056 -1.780 0.002 -0.001 0.115
H13 C11 #12 H15 5 1 5 0 109.375 0.539 0.003 0.000 0.115
H15 C11 #12 H13 5 1 5 0 109.375 0.539 0.002 0.000 0.115
H14 C11 #12 H15 5 1 5 0 108.048 -0.788 0.002 -0.001 0.115
H15 C11 #12 H14 5 1 5 0 108.048 -0.788 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0625
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 H1 #13 37 58 37 36 -2.752 0.004 0.025
C2 N1 H1 C6 #6 37 58 36 37 2.575 0.004 0.025
C6 N1 H1 C2 #2 37 58 36 37 -2.520 0.003 0.025
N1 C2 N3 H2 #23 58 37 38 5 0.708 0.000 0.035
N1 C2 H2 N3 #3 58 37 5 38 -0.652 0.000 0.035
N3 C2 H2 N1 #1 38 37 5 58 0.654 0.000 0.035
N3 C4 C5 N9 #10 38 78 78 81 0.000 0.000 0.045
N3 C4 N9 C5 #5 38 78 81 78 0.000 0.000 0.045
C5 C4 N9 N3 #3 78 78 81 38 0.000 0.000 0.045
C4 C5 C6 N7 #8 78 78 37 81 -0.712 0.000 0.045
C4 C5 N7 C6 #6 78 78 81 37 0.640 0.000 0.045
C6 C5 N7 C4 #4 37 78 81 78 -0.886 0.001 0.045
N1 C6 C5 N6 #7 58 37 78 40 -3.348 0.009 0.035
N1 C6 N6 C5 #5 58 37 40 78 3.452 0.009 0.035
C5 C6 N6 N1 #1 78 37 40 58 -4.020 0.012 0.035
C6 N6 C10 C11 #12 37 40 1 1 -36.075 -0.143 -0.005
C6 N6 C11 C10 #11 37 40 1 1 37.369 -0.153 -0.005
C10 N6 C11 C6 #6 1 40 1 37 -35.601 -0.139 -0.005
C5 N7 C8 H7 #14 78 81 80 36 0.616 0.000 0.016
C5 N7 H7 C8 #9 78 81 36 80 -0.723 0.000 0.016
C8 N7 H7 C5 #5 80 81 36 78 0.685 0.000 0.016
N7 C8 N9 H8 #15 81 80 81 5 0.188 0.000 0.057
N7 C8 H8 N9 #10 81 80 5 81 -0.224 0.000 0.057
N9 C8 H8 N7 #8 81 80 5 81 0.225 0.000 0.057
C4 N9 C8 H9 #16 78 81 80 36 0.000 0.000 0.016
C4 N9 H9 C8 #9 78 81 36 80 0.000 0.000 0.016
C8 N9 H9 C4 #4 80 81 36 78 0.000 0.000 0.016
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3899
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 58 37 38 78 0 -0.738 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 C4 58 37 78 78 0 -1.394 0.004 0.000 6.000 0.000
N1 C6 #6 C5 #5 N7 58 37 78 81 0 179.625 0.000 0.000 6.000 0.000
N1 C6 #6 N6 #7 C10 58 37 40 1 0 67.432 3.411 0.000 4.000 0.000
N1 C6 #6 N6 #7 C11 58 37 40 1 0 -154.526 0.740 0.000 4.000 0.000
C2 N1 #1 C6 #6 C5 37 58 37 78 0 1.371 0.003 0.000 6.000 0.000
C2 N1 #1 C6 #6 N6 37 58 37 40 0 177.619 0.010 0.000 6.000 0.000
C2 N3 #3 C4 #4 C5 37 38 78 78 0 0.632 0.001 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 37 38 78 81 0 -179.312 0.001 0.000 6.000 0.000
N3 C2 #2 N1 #1 C6 38 37 58 37 0 -0.299 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 38 37 58 36 0 176.562 0.022 0.000 6.000 0.000
N3 C4 #4 C5 #5 C6 38 78 78 37 0 0.452 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 38 78 78 81 0 179.716 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #10 C8 38 78 81 80 0 -179.912 0.000 0.000 4.000 0.000
N3 C4 #4 N9 #10 H9 38 78 81 36 0 0.129 0.000 0.000 4.000 0.000
C4 N3 #3 C2 #2 H2 78 38 37 5 0 178.463 0.005 0.000 7.000 0.000
C4 C5 #5 C6 #6 N6 78 78 37 40 0 -177.024 0.016 0.000 6.000 0.000
C4 C5 #5 N7 #8 C8 78 78 81 80 0 0.422 0.000 0.000 4.000 0.000
C4 C5 #5 N7 #8 H7 78 78 81 36 0 -178.807 0.002 0.000 4.000 0.000
C4 N9 #10 C8 #9 N7 78 81 80 81 0 0.128 0.000 0.000 4.000 0.000
C4 N9 #10 C8 #9 H8 78 81 80 5 0 179.893 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 C8 78 78 81 80 0 0.136 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 H9 78 78 81 36 0 -179.824 0.000 0.000 4.000 0.000
C5 C6 #6 N1 #1 H1 78 37 58 36 0 -175.558 0.036 0.000 6.000 0.000
C5 C6 #6 N6 #7 C10 78 37 40 1 0 -117.074 3.171 0.000 4.000 0.000
C5 C6 #6 N6 #7 C11 78 37 40 1 0 20.968 0.512 0.000 4.000 0.000
C5 N7 #8 C8 #9 N9 78 81 80 81 0 -0.347 0.000 0.000 4.000 0.000
C5 N7 #8 C8 #9 H8 78 81 80 5 0 179.887 0.000 0.000 4.000 0.000
C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.503 0.000 0.000 6.000 0.000
C6 C5 #5 C4 #4 N9 37 78 78 81 0 -179.595 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #8 C8 37 78 81 80 0 179.505 0.000 0.000 4.000 0.000
C6 C5 #5 N7 #8 H7 37 78 81 36 0 0.276 0.000 0.000 4.000 0.000
C6 N6 #7 C10 #11 H10 37 40 1 5 0 68.117 0.015 0.000 0.000 0.329
C6 N6 #7 C10 #11 H11 37 40 1 5 0 -171.916 0.015 0.000 0.000 0.329
C6 N6 #7 C10 #11 H12 37 40 1 5 0 -53.079 0.011 0.000 0.000 0.329
C6 N6 #7 C11 #12 H13 37 40 1 5 0 46.598 0.039 0.000 0.000 0.329
C6 N6 #7 C11 #12 H14 37 40 1 5 0 164.904 0.049 0.000 0.000 0.329
C6 N6 #7 C11 #12 H15 37 40 1 5 0 -75.485 0.051 0.000 0.000 0.329
N6 C6 #6 N1 #1 H1 40 37 58 36 0 0.690 0.001 0.000 6.000 0.000
N6 C6 #6 C5 #5 N7 40 37 78 81 0 3.995 0.029 0.000 6.000 0.000
N7 C5 #5 C4 #4 N9 81 78 78 81 0 -0.331 0.000 0.000 7.000 0.000
N7 C8 #9 N9 #10 H9 81 80 81 36 0 -179.913 0.000 0.000 4.000 0.000
N9 C8 #9 N7 #8 H7 81 80 81 36 0 178.922 0.001 0.000 4.000 0.000
C10 N6 #7 C11 #12 H13 1 40 1 5 0 -174.776 0.005 0.000 0.000 0.250
C10 N6 #7 C11 #12 H14 1 40 1 5 0 -56.470 0.002 0.000 0.000 0.250
C10 N6 #7 C11 #12 H15 1 40 1 5 0 63.140 0.002 0.000 0.000 0.250
C11 N6 #7 C10 #11 H10 1 40 1 5 0 -71.998 0.024 0.000 0.000 0.250
C11 N6 #7 C10 #11 H11 1 40 1 5 0 47.969 0.024 0.000 0.000 0.250
C11 N6 #7 C10 #11 H12 1 40 1 5 0 166.807 0.029 0.000 0.000 0.250
H1 N1 #1 C2 #2 H2 36 58 37 5 0 -2.641 0.013 0.000 6.000 0.000
H7 N7 #8 C8 #9 H8 36 81 80 5 0 -0.844 0.001 0.000 4.000 0.000
H8 C8 #9 N9 #10 H9 5 80 81 36 0 -0.148 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.2466
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
64.623 16.661 35.602 -18.941 39.864 8.098
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.628 4.061 5.910 -1.848 -10.305 3.975 0.064
C5 #5 C2 #2 2.680 5.853 8.267 -2.415 14.687 4.193 0.068
C6 #6 N3 #3 2.892 1.583 2.639 -1.056 -24.605 3.995 0.065
N6 #7 C2 #2 3.609 -0.001 0.289 -0.290 -29.727 4.055 0.068
N6 #7 N3 #3 4.271 -0.052 0.016 -0.068 37.294 3.816 0.072
N6 #7 C4 #4 3.757 -0.046 0.177 -0.224 -33.947 4.055 0.068
N7 #8 N1 #1 3.680 -0.072 0.072 -0.144 8.365 3.679 0.072
N7 #8 C2 #2 4.025 -0.064 0.055 -0.118 -29.716 3.975 0.064
N7 #8 N3 #3 3.537 -0.065 0.131 -0.196 28.144 3.708 0.072
N7 #8 N6 #7 3.303 0.041 0.390 -0.349 43.583 3.791 0.071
C8 #9 C2 #2 4.423 -0.053 0.021 -0.075 25.139 4.055 0.066
C8 #9 N3 #3 3.537 -0.047 0.180 -0.228 -26.133 3.816 0.069
C8 #9 C6 #6 3.646 -0.015 0.249 -0.264 21.989 4.055 0.066
N9 #10 N1 #1 3.971 -0.061 0.027 -0.087 10.348 3.679 0.072
N9 #10 C2 #2 3.558 -0.009 0.255 -0.265 -25.174 3.975 0.064
N9 #10 C6 #6 3.550 -0.006 0.262 -0.268 -24.310 3.975 0.064
C10 #11 N1 #1 2.977 0.618 1.304 -0.687 -5.437 3.819 0.068
C10 #11 C2 #2 4.242 -0.063 0.040 -0.102 14.879 4.075 0.067
C10 #11 C4 #4 4.688 -0.042 0.011 -0.053 16.013 4.075 0.067
C10 #11 C5 #5 3.574 0.024 0.337 -0.312 7.837 4.075 0.067
C10 #11 N7 #8 4.318 -0.047 0.014 -0.061 -19.644 3.819 0.068
C11 #12 N1 #1 3.633 -0.061 0.128 -0.189 -4.467 3.819 0.068
C11 #12 C4 #4 4.392 -0.056 0.025 -0.081 17.078 4.075 0.067
C11 #12 C5 #5 3.030 1.161 2.067 -0.906 9.224 4.075 0.067
C11 #12 N7 #8 3.196 0.163 0.597 -0.434 -26.432 3.819 0.068
C11 #12 C8 #9 4.524 -0.042 0.010 -0.052 17.418 3.914 0.068
H1 #13 C4 #4 3.647 -0.027 0.013 -0.040 25.409 3.403 0.031
H1 #13 C5 #5 3.234 -0.028 0.060 -0.087 10.711 3.403 0.031
H1 #13 N6 #7 2.454 -0.014 0.036 -0.051 -38.107 2.602 0.017
H1 #13 C10 #11 2.803 0.042 0.224 -0.182 19.633 3.276 0.033
H7 #14 C4 #4 3.199 -0.025 0.068 -0.094 21.353 3.403 0.031
H7 #14 C6 #6 3.021 0.001 0.137 -0.136 18.320 3.403 0.031
H7 #14 N9 #10 3.126 -0.036 0.039 -0.075 -24.705 3.146 0.036
H7 #14 C11 #12 2.787 0.050 0.239 -0.189 19.438 3.276 0.033
H8 #15 C4 #4 3.266 0.025 0.155 -0.130 6.973 3.793 0.025
H8 #15 C5 #5 3.297 0.016 0.138 -0.122 3.449 3.793 0.025
H8 #15 H7 #14 2.540 -0.009 0.069 -0.078 6.492 2.792 0.021
H9 #16 C5 #5 3.198 -0.025 0.069 -0.094 10.662 3.403 0.031
H9 #16 N7 #8 3.137 -0.036 0.037 -0.073 -24.617 3.146 0.036
H9 #16 H8 #15 2.571 -0.013 0.059 -0.072 6.414 2.792 0.021
H10 #17 N1 #1 3.480 -0.032 0.025 -0.057 0.000 3.409 0.033
H10 #17 C5 #5 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025
H10 #17 C6 #6 2.766 0.544 0.923 -0.379 0.000 3.793 0.025
H10 #17 C11 #12 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H11 #18 C6 #6 3.339 0.006 0.119 -0.113 0.000 3.793 0.025
H11 #18 C11 #12 2.636 0.591 1.012 -0.421 0.000 3.599 0.028
H12 #19 N1 #1 2.701 0.229 0.526 -0.297 0.000 3.409 0.033
H12 #19 C2 #2 3.880 -0.024 0.018 -0.042 0.000 3.793 0.025
H12 #19 C5 #5 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025
H12 #19 C6 #6 2.669 0.821 1.296 -0.476 0.000 3.793 0.025
H12 #19 C11 #12 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H12 #19 H1 #13 2.271 0.093 0.255 -0.162 0.000 2.792 0.021
H13 #20 C5 #5 2.959 0.220 0.466 -0.246 0.000 3.793 0.025
H13 #20 C6 #6 2.678 0.790 1.255 -0.465 0.000 3.793 0.025
H13 #20 N7 #8 2.997 0.010 0.162 -0.152 0.000 3.409 0.033
H13 #20 C10 #11 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H13 #20 H7 #14 2.648 -0.018 0.041 -0.060 0.000 2.792 0.021
H14 #21 C6 #6 3.352 0.004 0.114 -0.110 0.000 3.793 0.025
H14 #21 C10 #11 2.689 0.459 0.829 -0.370 0.000 3.599 0.028
H14 #21 H11 #18 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H15 #22 C5 #5 3.107 0.094 0.274 -0.180 0.000 3.793 0.025
H15 #22 C6 #6 2.876 0.330 0.625 -0.295 0.000 3.793 0.025
H15 #22 N7 #8 2.897 0.051 0.240 -0.189 0.000 3.409 0.033
H15 #22 C10 #11 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H15 #22 H7 #14 2.244 0.116 0.291 -0.175 0.000 2.792 0.021
H15 #22 H10 #17 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022
H15 #22 H11 #18 2.993 -0.021 0.020 -0.041 0.000 2.970 0.022
H2 #23 C4 #4 3.247 0.030 0.166 -0.135 7.014 3.793 0.025
H2 #23 C5 #5 3.767 -0.025 0.027 -0.051 4.032 3.793 0.025
H2 #23 C6 #6 3.339 0.007 0.119 -0.113 5.534 3.793 0.025
H2 #23 H1 #13 2.334 0.052 0.187 -0.136 7.162 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE 981051407
New Structure Name/Conformational Index: COKDEL
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O1 #2 O=S O2 #3 OS=O C1 #4 CR
C2 #5 CR C3 #6 CSP C4 #7 CSP C5 #8 CR
C6 #9 CR C7 #10 CR C8 #11 CR H2 #12 HC
H4 #13 HC H11 #14 HC H12 #15 HC H13 #16 HC
H61 #17 HC H62 #18 HC H63 #19 HC H71 #20 HC
H72 #21 HC H73 #22 HC H81 #23 HC H82 #24 HC
H83 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 1
C2 #5 1 C3 #6 4 C4 #7 4 C5 #8 1
C6 #9 1 C7 #10 1 C8 #11 1 H2 #12 5
H4 #13 5 H11 #14 5 H12 #15 5 H13 #16 5
H61 #17 5 H62 #18 5 H63 #19 5 H71 #20 5
H72 #21 5 H73 #22 5 H81 #23 5 H82 #24 5
H83 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000
H4 #13 0.000 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000
H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000
H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000
H83 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.359 O1 #2 -0.500 O2 #3 -0.332 C1 #4 0.194
C2 #5 0.480 C3 #6 -0.200 C4 #7 -0.177 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000
H4 #13 0.177 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000
H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000
H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000
H83 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 11.80920
Bond Stretching 2.13652
Angle Bending 1.64092
Out-of-Plane Bending 0.00000
Stretch-Bend 0.17363
Bond Torsion
Rotatable Bonds 3.36500
Ring Bonds 0.00000
Total Torsion 3.36500
Nonbonded
vdW Repulsion 35.05667
vdW Attraction -22.20549
Net vdW 12.85118
Electrostatic -8.35806
RMS gradient = 3.08E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 17 7 0 1.500 1.500 0.000 0.000 8.770
S1 #1 O2 #3 17 6 0 1.611 1.608 0.003 0.004 5.779
S1 #1 C1 #4 17 1 0 1.810 1.813 -0.003 0.002 2.841
O2 #3 C2 #5 6 1 0 1.433 1.418 0.015 0.079 5.047
C1 #4 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #4 H12 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #4 H13 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #5 C3 #6 1 4 0 1.481 1.459 0.022 0.153 4.707
C2 #5 C5 #8 1 1 0 1.563 1.508 0.055 0.819 4.258
C2 #5 H2 #12 1 5 0 1.100 1.093 0.007 0.015 4.766
C3 #6 C4 #7 4 4 0 1.201 1.200 0.001 0.002 15.206
C4 #7 H4 #13 4 5 0 1.066 1.065 0.001 0.000 5.726
C5 #8 C6 #9 1 1 0 1.545 1.508 0.037 0.386 4.258
C5 #8 C7 #10 1 1 0 1.541 1.508 0.033 0.321 4.258
C5 #8 C8 #11 1 1 0 1.542 1.508 0.034 0.332 4.258
C6 #9 H61 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #9 H63 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #10 H72 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H73 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H81 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #11 H82 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 H83 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.1365
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 7 17 6 0 107.163 107.431 -0.268 0.003 1.850
O1 S1 #1 C1 7 17 1 0 107.524 107.104 0.420 0.005 1.408
O2 S1 #1 C1 6 17 1 0 92.999 92.132 0.867 0.030 1.863
S1 O2 #3 C2 17 6 1 0 115.555 111.951 3.604 0.415 1.493
S1 C1 #4 H11 17 1 5 0 109.329 107.944 1.385 0.026 0.634
S1 C1 #4 H12 17 1 5 0 108.664 107.944 0.720 0.007 0.634
S1 C1 #4 H13 17 1 5 0 109.803 107.944 1.859 0.047 0.634
H11 C1 #4 H12 5 1 5 0 109.461 108.836 0.625 0.004 0.516
H11 C1 #4 H13 5 1 5 0 110.040 108.836 1.204 0.016 0.516
H12 C1 #4 H13 5 1 5 0 109.522 108.836 0.686 0.005 0.516
O2 C2 #5 C3 6 1 4 0 108.408 109.977 -1.569 0.069 1.273
O2 C2 #5 C5 6 1 1 0 108.805 108.133 0.672 0.010 0.992
O2 C2 #5 H2 6 1 5 0 110.995 108.577 2.418 0.098 0.781
C3 C2 #5 C5 4 1 1 0 112.687 110.265 2.422 0.127 1.006
C3 C2 #5 H2 4 1 5 0 108.300 111.417 -3.117 0.134 0.615
C5 C2 #5 H2 1 1 5 0 107.668 110.549 -2.881 0.118 0.636
C2 C3 #6 C4 1 4 4 0 179.406 180.000 -0.594 0.003 0.423
C3 C4 #7 H4 4 4 5 0 179.965 180.000 -0.035 0.000 0.281
C2 C5 #8 C6 1 1 1 0 108.994 109.608 -0.614 0.007 0.851
C2 C5 #8 C7 1 1 1 0 110.792 109.608 1.184 0.026 0.851
C2 C5 #8 C8 1 1 1 0 111.968 109.608 2.360 0.102 0.851
C6 C5 #8 C7 1 1 1 0 108.020 109.608 -1.588 0.048 0.851
C6 C5 #8 C8 1 1 1 0 107.819 109.608 -1.789 0.060 0.851
C7 C5 #8 C8 1 1 1 0 109.123 109.608 -0.485 0.004 0.851
C5 C6 #9 H61 1 1 5 0 111.178 110.549 0.629 0.005 0.636
C5 C6 #9 H62 1 1 5 0 111.685 110.549 1.136 0.018 0.636
C5 C6 #9 H63 1 1 5 0 111.044 110.549 0.495 0.003 0.636
H61 C6 #9 H62 5 1 5 0 107.328 108.836 -1.508 0.026 0.516
H61 C6 #9 H63 5 1 5 0 107.593 108.836 -1.243 0.018 0.516
H62 C6 #9 H63 5 1 5 0 107.817 108.836 -1.019 0.012 0.516
C5 C7 #10 H71 1 1 5 0 111.822 110.549 1.273 0.022 0.636
C5 C7 #10 H72 1 1 5 0 111.078 110.549 0.529 0.004 0.636
C5 C7 #10 H73 1 1 5 0 111.083 110.549 0.534 0.004 0.636
H71 C7 #10 H72 5 1 5 0 107.150 108.836 -1.686 0.033 0.516
H71 C7 #10 H73 5 1 5 0 107.925 108.836 -0.911 0.009 0.516
H72 C7 #10 H73 5 1 5 0 107.581 108.836 -1.255 0.018 0.516
C5 C8 #11 H81 1 1 5 0 111.581 110.549 1.032 0.015 0.636
C5 C8 #11 H82 1 1 5 0 110.923 110.549 0.374 0.002 0.636
C5 C8 #11 H83 1 1 5 0 111.687 110.549 1.138 0.018 0.636
H81 C8 #11 H82 5 1 5 0 107.375 108.836 -1.461 0.024 0.516
H81 C8 #11 H83 5 1 5 0 107.873 108.836 -0.963 0.011 0.516
H82 C8 #11 H83 5 1 5 0 107.182 108.836 -1.654 0.031 0.516
TOTAL ANGLE STRAIN ENERGY = 1.6409
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 7 17 6 0 107.163 -0.268 0.000 0.000 0.300
O2 S1 #1 O1 6 17 7 0 107.163 -0.268 0.003 -0.001 0.300
O1 S1 #1 C1 7 17 1 0 107.524 0.420 0.000 0.000 0.300
C1 S1 #1 O1 1 17 7 0 107.524 0.420 -0.003 -0.001 0.300
O2 S1 #1 C1 6 17 1 0 92.999 0.867 0.003 0.002 0.300
C1 S1 #1 O2 1 17 6 0 92.999 0.867 -0.003 -0.002 0.300
S1 O2 #3 C2 17 6 1 0 115.555 3.604 0.003 0.014 0.500
C2 O2 #3 S1 1 6 17 0 115.555 3.604 0.015 0.041 0.300
S1 C1 #4 H11 17 1 5 0 109.329 1.385 -0.003 -0.004 0.350
H11 C1 #4 S1 5 1 17 0 109.329 1.385 0.000 0.000 0.050
S1 C1 #4 H12 17 1 5 0 108.664 0.720 -0.003 -0.002 0.350
H12 C1 #4 S1 5 1 17 0 108.664 0.720 -0.001 0.000 0.050
S1 C1 #4 H13 17 1 5 0 109.803 1.859 -0.003 -0.005 0.350
H13 C1 #4 S1 5 1 17 0 109.803 1.859 0.000 0.000 0.050
H11 C1 #4 H12 5 1 5 0 109.461 0.625 0.000 0.000 0.115
H12 C1 #4 H11 5 1 5 0 109.461 0.625 -0.001 0.000 0.115
H11 C1 #4 H13 5 1 5 0 110.040 1.204 0.000 0.000 0.115
H13 C1 #4 H11 5 1 5 0 110.040 1.204 0.000 0.000 0.115
H12 C1 #4 H13 5 1 5 0 109.522 0.686 -0.001 0.000 0.115
H13 C1 #4 H12 5 1 5 0 109.522 0.686 0.000 0.000 0.115
O2 C2 #5 C3 6 1 4 0 108.408 -1.569 0.015 -0.018 0.300
C3 C2 #5 O2 4 1 6 0 108.408 -1.569 0.022 -0.026 0.300
O2 C2 #5 C5 6 1 1 0 108.805 0.672 0.015 0.011 0.417
C5 C2 #5 O2 1 1 6 0 108.805 0.672 0.055 0.016 0.173
O2 C2 #5 H2 6 1 5 0 110.995 2.418 0.015 0.040 0.436
H2 C2 #5 O2 5 1 6 0 110.995 2.418 0.007 0.001 0.013
C3 C2 #5 C5 4 1 1 0 112.687 2.422 0.022 0.040 0.300
C5 C2 #5 C3 1 1 4 0 112.687 2.422 0.055 0.100 0.300
C3 C2 #5 H2 4 1 5 0 108.300 -3.117 0.022 -0.051 0.300
H2 C2 #5 C3 5 1 4 0 108.300 -3.117 0.007 -0.005 0.100
C5 C2 #5 H2 1 1 5 0 107.668 -2.881 0.055 -0.090 0.227
H2 C2 #5 C5 5 1 1 0 107.668 -2.881 0.007 -0.003 0.070
C2 C5 #8 C6 1 1 1 0 108.994 -0.614 0.055 -0.017 0.206
C6 C5 #8 C2 1 1 1 0 108.994 -0.614 0.037 -0.012 0.206
C2 C5 #8 C7 1 1 1 0 110.792 1.184 0.055 0.033 0.206
C7 C5 #8 C2 1 1 1 0 110.792 1.184 0.033 0.020 0.206
C2 C5 #8 C8 1 1 1 0 111.968 2.360 0.055 0.067 0.206
C8 C5 #8 C2 1 1 1 0 111.968 2.360 0.034 0.042 0.206
C6 C5 #8 C7 1 1 1 0 108.020 -1.588 0.037 -0.030 0.206
C7 C5 #8 C6 1 1 1 0 108.020 -1.588 0.033 -0.027 0.206
C6 C5 #8 C8 1 1 1 0 107.819 -1.789 0.037 -0.034 0.206
C8 C5 #8 C6 1 1 1 0 107.819 -1.789 0.034 -0.032 0.206
C7 C5 #8 C8 1 1 1 0 109.123 -0.485 0.033 -0.008 0.206
C8 C5 #8 C7 1 1 1 0 109.123 -0.485 0.034 -0.009 0.206
C5 C6 #9 H61 1 1 5 0 111.178 0.629 0.037 0.013 0.227
H61 C6 #9 C5 5 1 1 0 111.178 0.629 0.003 0.000 0.070
C5 C6 #9 H62 1 1 5 0 111.685 1.136 0.037 0.024 0.227
H62 C6 #9 C5 5 1 1 0 111.685 1.136 0.003 0.001 0.070
C5 C6 #9 H63 1 1 5 0 111.044 0.495 0.037 0.010 0.227
H63 C6 #9 C5 5 1 1 0 111.044 0.495 0.003 0.000 0.070
H61 C6 #9 H62 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H62 C6 #9 H61 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H61 C6 #9 H63 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115
H63 C6 #9 H61 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115
H62 C6 #9 H63 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115
H63 C6 #9 H62 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115
C5 C7 #10 H71 1 1 5 0 111.822 1.273 0.033 0.024 0.227
H71 C7 #10 C5 5 1 1 0 111.822 1.273 0.002 0.000 0.070
C5 C7 #10 H72 1 1 5 0 111.078 0.529 0.033 0.010 0.227
H72 C7 #10 C5 5 1 1 0 111.078 0.529 0.003 0.000 0.070
C5 C7 #10 H73 1 1 5 0 111.083 0.534 0.033 0.010 0.227
H73 C7 #10 C5 5 1 1 0 111.083 0.534 0.003 0.000 0.070
H71 C7 #10 H72 5 1 5 0 107.150 -1.686 0.002 -0.001 0.115
H72 C7 #10 H71 5 1 5 0 107.150 -1.686 0.003 -0.001 0.115
H71 C7 #10 H73 5 1 5 0 107.925 -0.911 0.002 -0.001 0.115
H73 C7 #10 H71 5 1 5 0 107.925 -0.911 0.003 -0.001 0.115
H72 C7 #10 H73 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115
H73 C7 #10 H72 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115
C5 C8 #11 H81 1 1 5 0 111.581 1.032 0.034 0.020 0.227
H81 C8 #11 C5 5 1 1 0 111.581 1.032 0.002 0.000 0.070
C5 C8 #11 H82 1 1 5 0 110.923 0.374 0.034 0.007 0.227
H82 C8 #11 C5 5 1 1 0 110.923 0.374 0.003 0.000 0.070
C5 C8 #11 H83 1 1 5 0 111.687 1.138 0.034 0.022 0.227
H83 C8 #11 C5 5 1 1 0 111.687 1.138 0.002 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.375 -1.461 0.002 -0.001 0.115
H82 C8 #11 H81 5 1 5 0 107.375 -1.461 0.003 -0.001 0.115
H81 C8 #11 H83 5 1 5 0 107.873 -0.963 0.002 -0.001 0.115
H83 C8 #11 H81 5 1 5 0 107.873 -0.963 0.002 -0.001 0.115
H82 C8 #11 H83 5 1 5 0 107.182 -1.654 0.003 -0.002 0.115
H83 C8 #11 H82 5 1 5 0 107.182 -1.654 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1736
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 S1 O2 C1 #4 7 17 6 1 70.403 0.000 0.000
O1 S1 C1 O2 #3 7 17 1 6 -70.722 0.000 0.000
O2 S1 C1 O1 #2 6 17 1 7 64.337 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 O2 #3 C2 #5 C3 17 6 1 4 0 94.592 0.124 0.000 0.000 0.200
S1 O2 #3 C2 #5 C5 17 6 1 1 0 -142.537 0.138 0.000 0.000 0.200
S1 O2 #3 C2 #5 H2 17 6 1 5 0 -24.236 0.130 0.000 0.000 0.200
O1 S1 #1 O2 #3 C2 7 17 6 1 0 64.165 1.153 0.000 1.423 0.000
O1 S1 #1 C1 #4 H11 7 17 1 5 0 172.931 0.007 0.000 0.000 0.212
O1 S1 #1 C1 #4 H12 7 17 1 5 0 -67.654 0.008 0.000 0.000 0.212
O1 S1 #1 C1 #4 H13 7 17 1 5 0 52.116 0.009 0.000 0.000 0.212
O2 S1 #1 C1 #4 H11 6 17 1 5 0 63.879 0.004 0.000 0.000 0.350
O2 S1 #1 C1 #4 H12 6 17 1 5 0 -176.705 0.003 0.000 0.000 0.350
O2 S1 #1 C1 #4 H13 6 17 1 5 0 -56.936 0.002 0.000 0.000 0.350
O2 C2 #5 C5 #8 C6 6 1 1 1 0 60.550 0.819 -0.688 1.757 0.477
O2 C2 #5 C5 #8 C7 6 1 1 1 0 179.278 0.000 -0.688 1.757 0.477
O2 C2 #5 C5 #8 C8 6 1 1 1 0 -58.648 0.759 -0.688 1.757 0.477
C1 S1 #1 O2 #3 C2 1 17 6 1 0 173.540 0.018 0.000 1.423 0.000
C2 C5 #8 C6 #9 H61 1 1 1 5 0 177.254 0.000 0.639 -0.630 0.264
C2 C5 #8 C6 #9 H62 1 1 1 5 0 -62.892 -0.033 0.639 -0.630 0.264
C2 C5 #8 C6 #9 H63 1 1 1 5 0 57.493 0.044 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H71 1 1 1 5 0 65.114 -0.060 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H72 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264
C2 C5 #8 C7 #10 H73 1 1 1 5 0 -55.528 0.076 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H81 1 1 1 5 0 58.174 0.034 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H82 1 1 1 5 0 177.845 0.000 0.639 -0.630 0.264
C2 C5 #8 C8 #11 H83 1 1 1 5 0 -62.656 -0.030 0.639 -0.630 0.264
C3 C2 #5 C5 #8 C6 4 1 1 1 0 -179.190 0.000 0.000 0.000 0.300
C3 C2 #5 C5 #8 C7 4 1 1 1 0 -60.462 0.000 0.000 0.000 0.300
C3 C2 #5 C5 #8 C8 4 1 1 1 0 61.612 0.001 0.000 0.000 0.300
C6 C5 #8 C2 #5 H2 1 1 1 5 0 -59.828 0.009 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H71 1 1 1 5 0 -175.570 0.001 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H72 1 1 1 5 0 -55.917 0.069 0.639 -0.630 0.264
C6 C5 #8 C7 #10 H73 1 1 1 5 0 63.788 -0.044 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H81 1 1 1 5 0 -61.713 -0.017 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H82 1 1 1 5 0 57.958 0.037 0.639 -0.630 0.264
C6 C5 #8 C8 #11 H83 1 1 1 5 0 177.457 0.000 0.639 -0.630 0.264
C7 C5 #8 C2 #5 H2 1 1 1 5 0 58.900 0.023 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H61 1 1 1 5 0 56.805 0.055 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H62 1 1 1 5 0 176.660 0.000 0.639 -0.630 0.264
C7 C5 #8 C6 #9 H63 1 1 1 5 0 -62.955 -0.033 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H81 1 1 1 5 0 -178.802 0.000 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H82 1 1 1 5 0 -59.131 0.019 0.639 -0.630 0.264
C7 C5 #8 C8 #11 H83 1 1 1 5 0 60.368 0.002 0.639 -0.630 0.264
C8 C5 #8 C2 #5 H2 1 1 1 5 0 -179.025 0.000 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H61 1 1 1 5 0 -60.997 -0.007 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H62 1 1 1 5 0 58.857 0.023 0.639 -0.630 0.264
C8 C5 #8 C6 #9 H63 1 1 1 5 0 179.242 0.000 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H71 1 1 1 5 0 -58.608 0.027 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H72 1 1 1 5 0 61.045 -0.008 0.639 -0.630 0.264
C8 C5 #8 C7 #10 H73 1 1 1 5 0 -179.251 0.000 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 3.3650
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
7.858 12.851 35.057 -22.205 -8.358 3.365
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #2 3.041 0.304 0.820 -0.516 -19.336 3.747 0.067
C2 #5 C1 #4 3.871 -0.067 0.084 -0.152 5.900 3.938 0.068
C3 #6 S1 #1 3.339 0.910 2.112 -1.202 -5.269 4.206 0.134
C3 #6 O1 #2 4.144 -0.054 0.027 -0.081 7.918 3.889 0.062
C3 #6 C1 #4 4.632 -0.044 0.012 -0.056 -2.745 4.053 0.067
C4 #7 S1 #1 4.240 -0.134 0.121 -0.255 -4.912 4.206 0.134
C4 #7 O2 #3 3.414 0.032 0.338 -0.307 4.224 3.909 0.064
C5 #8 S1 #1 3.826 -0.095 0.324 -0.419 0.000 4.111 0.131
C5 #8 O1 #2 4.015 -0.057 0.027 -0.085 0.000 3.747 0.067
C5 #8 C4 #7 3.592 0.005 0.299 -0.293 0.000 4.053 0.067
C6 #9 S1 #1 3.972 -0.125 0.203 -0.328 0.000 4.111 0.131
C6 #9 O1 #2 3.694 -0.066 0.080 -0.146 0.000 3.747 0.067
C6 #9 O2 #3 2.900 0.748 1.492 -0.744 0.000 3.771 0.068
C6 #9 C3 #6 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067
C7 #10 O2 #3 3.800 -0.068 0.062 -0.129 0.000 3.771 0.068
C7 #10 C3 #6 3.031 1.079 1.955 -0.876 0.000 4.053 0.067
C7 #10 C4 #7 3.824 -0.056 0.139 -0.195 0.000 4.053 0.067
C8 #11 S1 #1 4.537 -0.101 0.036 -0.137 0.000 4.111 0.131
C8 #11 O2 #3 2.938 0.618 1.302 -0.685 0.000 3.771 0.068
C8 #11 C3 #6 3.066 0.927 1.742 -0.815 0.000 4.053 0.067
C8 #11 C4 #7 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067
H2 #12 S1 #1 2.609 2.294 3.441 -1.147 0.000 3.841 0.047
H2 #12 O1 #2 2.604 0.245 0.568 -0.323 0.000 3.280 0.036
H2 #12 C4 #7 3.200 0.038 0.182 -0.144 0.000 3.763 0.025
H2 #12 C6 #9 2.729 0.377 0.714 -0.337 0.000 3.599 0.028
H2 #12 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028
H2 #12 C8 #11 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H4 #13 C2 #5 3.748 -0.026 0.017 -0.043 5.572 3.599 0.028
H11 #14 O1 #2 3.594 -0.029 0.011 -0.040 0.000 3.280 0.036
H11 #14 O2 #3 2.698 0.162 0.436 -0.274 0.000 3.325 0.035
H12 #15 O1 #2 2.968 -0.013 0.126 -0.139 0.000 3.280 0.036
H12 #15 O2 #3 3.467 -0.033 0.021 -0.054 0.000 3.325 0.035
H13 #16 O1 #2 2.867 0.017 0.191 -0.174 0.000 3.280 0.036
H13 #16 O2 #3 2.640 0.239 0.554 -0.316 0.000 3.325 0.035
H61 #17 C2 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H61 #17 C7 #10 2.720 0.395 0.739 -0.344 0.000 3.599 0.028
H61 #17 C8 #11 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H62 #18 S1 #1 3.562 -0.033 0.122 -0.155 0.000 3.841 0.047
H62 #18 O1 #2 3.361 -0.035 0.026 -0.062 0.000 3.280 0.036
H62 #18 O2 #3 2.602 0.301 0.648 -0.347 0.000 3.325 0.035
H62 #18 C1 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028
H62 #18 C2 #5 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H62 #18 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H62 #18 C8 #11 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H62 #18 H2 #12 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022
H63 #19 S1 #1 3.944 -0.046 0.034 -0.080 0.000 3.841 0.047
H63 #19 O1 #2 3.296 -0.036 0.034 -0.070 0.000 3.280 0.036
H63 #19 O2 #3 3.247 -0.035 0.048 -0.082 0.000 3.325 0.035
H63 #19 C2 #5 2.755 0.330 0.647 -0.317 0.000 3.599 0.028
H63 #19 C7 #10 2.768 0.309 0.616 -0.307 0.000 3.599 0.028
H63 #19 C8 #11 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #19 H2 #12 2.497 0.045 0.179 -0.133 0.000 2.970 0.022
H71 #20 C2 #5 2.861 0.186 0.435 -0.249 0.000 3.599 0.028
H71 #20 C3 #6 2.765 0.507 0.876 -0.369 0.000 3.763 0.025
H71 #20 C4 #7 3.238 0.026 0.159 -0.133 0.000 3.763 0.025
H71 #20 C6 #9 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H71 #20 C8 #11 2.763 0.318 0.629 -0.311 0.000 3.599 0.028
H72 #21 C2 #5 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028
H72 #21 C6 #9 2.710 0.414 0.767 -0.352 0.000 3.599 0.028
H72 #21 C8 #11 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H72 #21 H61 #17 2.471 0.059 0.202 -0.143 0.000 2.970 0.022
H72 #21 H63 #19 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H73 #22 C2 #5 2.773 0.301 0.605 -0.304 0.000 3.599 0.028
H73 #22 C3 #6 3.335 0.002 0.112 -0.110 0.000 3.763 0.025
H73 #22 C6 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H73 #22 C8 #11 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H73 #22 H2 #12 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H73 #22 H61 #17 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022
H73 #22 H63 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H81 #23 S1 #1 4.168 -0.039 0.016 -0.055 0.000 3.841 0.047
H81 #23 O2 #3 2.618 0.273 0.606 -0.333 0.000 3.325 0.035
H81 #23 C2 #5 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H81 #23 C3 #6 3.420 -0.011 0.083 -0.094 0.000 3.763 0.025
H81 #23 C6 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028
H81 #23 C7 #10 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028
H81 #23 H61 #17 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H81 #23 H62 #18 2.553 0.023 0.138 -0.115 0.000 2.970 0.022
H82 #24 C2 #5 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028
H82 #24 C6 #9 2.721 0.393 0.736 -0.343 0.000 3.599 0.028
H82 #24 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028
H82 #24 H61 #17 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H82 #24 H62 #18 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #24 H71 #20 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022
H82 #24 H72 #21 2.561 0.020 0.134 -0.113 0.000 2.970 0.022
H83 #25 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H83 #25 C2 #5 2.861 0.185 0.434 -0.249 0.000 3.599 0.028
H83 #25 C3 #6 2.785 0.463 0.815 -0.352 0.000 3.763 0.025
H83 #25 C4 #7 3.270 0.017 0.142 -0.125 0.000 3.763 0.025
H83 #25 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H83 #25 C7 #10 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H83 #25 H71 #20 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H83 #25 H72 #21 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE 981051407
New Structure Name/Conformational Index: COKROJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC
H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC
H9 #9 HNCC H10 #10 HNCC O1 #11 OFUR N1 #12 N5A
C1 #13 C5B C2 #14 C5B C3 #15 C5A C4 #16 CR
N2 #17 NM C5 #18 CB C6 #19 CB C7 #20 CB
C8 #21 CB C9 #22 CB C10 #23 CB N3 #24 NC=C
O2 #25 O2S O3 #26 O2S S1 #27 SO2N
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5
H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5
H9 #9 28 H10 #10 28 O1 #11 59 N1 #12 65
C1 #13 64 C2 #14 64 C3 #15 63 C4 #16 1
N2 #17 62 C5 #18 37 C6 #19 37 C7 #20 37
C8 #21 37 C9 #22 37 C10 #23 37 N3 #24 40
O2 #25 32 O3 #26 32 S1 #27 18
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000
H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000
H9 #9 0.000 H10 #10 0.000 O1 #11 0.000 N1 #12 0.000
C1 #13 0.000 C2 #14 0.000 C3 #15 0.000 C4 #16 0.000
N2 #17 -1.000 C5 #18 0.000 C6 #19 0.000 C7 #20 0.000
C8 #21 0.000 C9 #22 0.000 C10 #23 0.000 N3 #24 0.000
O2 #25 0.000 O3 #26 0.000 S1 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
H1 #1 0.150 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000
H5 #5 0.150 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150
H9 #9 0.400 H10 #10 0.400 O1 #11 -0.019 N1 #12 -0.410
C1 #13 -0.017 C2 #14 -0.150 C3 #15 -0.040 C4 #16 0.180
N2 #17 -0.234 C5 #18 -0.009 C6 #19 -0.150 C7 #20 -0.150
C8 #21 0.100 C9 #22 -0.150 C10 #23 -0.150 N3 #24 -0.900
O2 #25 -0.650 O3 #26 -0.650 S1 #27 0.849
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.31873
Bond Stretching 2.42789
Angle Bending 13.30942
Out-of-Plane Bending 0.80079
Stretch-Bend -0.07578
Bond Torsion
Rotatable Bonds 3.17121
Ring Bonds 0.54134
Total Torsion 3.71256
Nonbonded
vdW Repulsion 45.45031
vdW Attraction -25.69925
Net vdW 19.75106
Electrostatic 6.39279
RMS gradient = 3.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
H1 #1 C2 #14 5 64 0 1.079 1.080 -0.001 0.000 5.506
H2 #2 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H3 #3 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H4 #4 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766
H5 #5 C6 #19 5 37 0 1.087 1.084 0.003 0.003 5.306
H6 #6 C7 #20 5 37 0 1.085 1.084 0.001 0.000 5.306
H7 #7 C9 #22 5 37 0 1.085 1.084 0.001 0.000 5.306
H8 #8 C10 #23 5 37 0 1.086 1.084 0.002 0.001 5.306
H9 #9 N3 #24 28 40 0 1.015 1.018 -0.003 0.006 6.576
H10 #10 N3 #24 28 40 0 1.014 1.018 -0.004 0.007 6.576
O1 #11 N1 #12 59 65 0 1.381 1.388 -0.007 0.018 4.756
O1 #11 C3 #15 59 63 0 1.358 1.360 -0.002 0.002 5.787
N1 #12 C1 #13 65 64 0 1.338 1.335 0.003 0.006 8.258
C1 #13 C2 #14 64 64 0 1.416 1.418 -0.002 0.001 4.313
C1 #13 N2 #17 64 62 0 1.375 1.364 0.011 0.057 6.273
C2 #14 C3 #15 64 63 0 1.371 1.377 -0.006 0.017 7.118
C3 #15 C4 #16 63 1 0 1.470 1.471 -0.001 0.001 4.481
N2 #17 S1 #27 62 18 0 1.593 1.570 0.023 0.200 5.510
C5 #18 C6 #19 37 37 0 1.393 1.374 0.019 0.143 5.573
C5 #18 C10 #23 37 37 0 1.395 1.374 0.021 0.175 5.573
C5 #18 S1 #27 37 18 0 1.817 1.770 0.047 0.473 3.281
C6 #19 C7 #20 37 37 0 1.397 1.374 0.023 0.207 5.573
C7 #20 C8 #21 37 37 0 1.400 1.374 0.026 0.252 5.573
C8 #21 C9 #22 37 37 0 1.400 1.374 0.026 0.255 5.573
C8 #21 N3 #24 37 40 0 1.405 1.398 0.007 0.024 6.168
C9 #22 C10 #23 37 37 0 1.397 1.374 0.023 0.206 5.573
O2 #25 S1 #27 32 18 0 1.467 1.450 0.017 0.226 10.748
O3 #26 S1 #27 32 18 0 1.464 1.450 0.014 0.147 10.748
TOTAL BOND STRAIN ENERGY = 2.4279
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #11 C3 65 59 63 0 109.379 107.755 1.624 0.100 1.750
O1 N1 #12 C1 59 65 64 0 106.331 103.452 2.879 0.318 1.788
N1 C1 #13 C2 65 64 64 0 110.504 113.570 -3.066 0.193 0.916
N1 C1 #13 N2 65 64 62 0 126.351 121.703 4.648 0.492 1.073
C2 C1 #13 N2 64 64 62 0 123.144 126.560 -3.416 0.232 0.885
H1 C2 #14 C1 5 64 64 0 127.782 127.405 0.377 0.002 0.546
H1 C2 #14 C3 5 64 63 0 127.498 126.170 1.328 0.019 0.501
C1 C2 #14 C3 64 64 63 0 104.720 108.239 -3.519 0.241 0.866
O1 C3 #15 C2 59 63 64 0 109.067 110.108 -1.041 0.025 1.035
O1 C3 #15 C4 59 63 1 0 116.448 115.253 1.195 0.036 1.175
C2 C3 #15 C4 64 63 1 0 134.485 131.378 3.107 0.153 0.737
H2 C4 #16 H3 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
H2 C4 #16 H4 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H2 C4 #16 C3 5 1 63 0 110.575 110.467 0.108 0.000 0.621
H3 C4 #16 H4 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H3 C4 #16 C3 5 1 63 0 110.581 110.467 0.114 0.000 0.621
H4 C4 #16 C3 5 1 63 0 111.080 110.467 0.613 0.005 0.621
C1 N2 #17 S1 64 62 18 0 121.517 110.366 11.151 3.311 1.317
C6 C5 #18 C10 37 37 37 0 120.735 119.977 0.758 0.008 0.669
C6 C5 #18 S1 37 37 18 0 120.269 113.991 6.278 0.850 1.029
C10 C5 #18 S1 37 37 18 0 118.967 113.991 4.976 0.539 1.029
H5 C6 #19 C5 5 37 37 0 119.877 120.571 -0.694 0.006 0.563
H5 C6 #19 C7 5 37 37 0 120.730 120.571 0.159 0.000 0.563
C5 C6 #19 C7 37 37 37 0 119.374 119.977 -0.603 0.005 0.669
H6 C7 #20 C6 5 37 37 0 118.608 120.571 -1.963 0.048 0.563
H6 C7 #20 C8 5 37 37 0 120.709 120.571 0.138 0.000 0.563
C6 C7 #20 C8 37 37 37 0 120.681 119.977 0.704 0.007 0.669
C7 C8 #21 C9 37 37 37 0 118.986 119.977 -0.991 0.015 0.669
C7 C8 #21 N3 37 37 40 0 120.172 121.633 -1.461 0.049 1.045
C9 C8 #21 N3 37 37 40 0 120.110 121.633 -1.523 0.054 1.045
H7 C9 #22 C8 5 37 37 0 120.538 120.571 -0.033 0.000 0.563
H7 C9 #22 C10 5 37 37 0 118.849 120.571 -1.722 0.037 0.563
C8 C9 #22 C10 37 37 37 0 120.610 119.977 0.633 0.006 0.669
H8 C10 #23 C5 5 37 37 0 119.893 120.571 -0.678 0.006 0.563
H8 C10 #23 C9 5 37 37 0 120.704 120.571 0.133 0.000 0.563
C5 C10 #23 C9 37 37 37 0 119.403 119.977 -0.574 0.005 0.669
H9 N3 #24 H10 28 40 28 0 112.646 109.160 3.486 0.146 0.560
H9 N3 #24 C8 28 40 37 0 112.265 110.288 1.977 0.056 0.662
H10 N3 #24 C8 28 40 37 0 112.433 110.288 2.145 0.066 0.662
N2 S1 #27 C5 62 18 37 0 108.130 110.665 -2.535 0.169 1.178
N2 S1 #27 O2 62 18 32 0 112.810 121.426 -8.616 2.288 1.326
N2 S1 #27 O3 62 18 32 0 116.907 121.426 -4.519 0.612 1.326
C5 S1 #27 O2 37 18 32 0 100.830 105.280 -4.450 0.670 1.497
C5 S1 #27 O3 37 18 32 0 103.499 105.280 -1.781 0.105 1.497
O2 S1 #27 O3 32 18 32 0 112.767 120.924 -8.157 2.419 1.569
TOTAL ANGLE STRAIN ENERGY = 13.3094
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #11 C3 65 59 63 0 109.379 1.624 -0.007 -0.026 0.874
C3 O1 #11 N1 63 59 65 0 109.379 1.624 -0.002 -0.007 0.723
O1 N1 #12 C1 59 65 64 0 106.331 2.879 -0.007 -0.061 1.177
C1 N1 #12 O1 64 65 59 0 106.331 2.879 0.003 0.014 0.594
N1 C1 #13 C2 65 64 64 0 110.504 -3.066 0.003 -0.010 0.403
C2 C1 #13 N1 64 64 65 0 110.504 -3.066 -0.002 0.001 0.079
N1 C1 #13 N2 65 64 62 0 126.351 4.648 0.003 0.011 0.300
N2 C1 #13 N1 62 64 65 0 126.351 4.648 0.011 0.040 0.300
C2 C1 #13 N2 64 64 62 0 123.144 -3.416 -0.002 0.004 0.300
N2 C1 #13 C2 62 64 64 0 123.144 -3.416 0.011 -0.029 0.300
H1 C2 #14 C1 5 64 64 0 127.782 0.377 -0.001 0.000 0.085
C1 C2 #14 H1 64 64 5 0 127.782 0.377 -0.002 -0.001 0.369
H1 C2 #14 C3 5 64 63 0 127.498 1.328 -0.001 0.000 0.086
C3 C2 #14 H1 63 64 5 0 127.498 1.328 -0.006 -0.007 0.345
C1 C2 #14 C3 64 64 63 0 104.720 -3.519 -0.002 0.000 0.030
C3 C2 #14 C1 63 64 64 0 104.720 -3.519 -0.006 0.011 0.206
O1 C3 #15 C2 59 63 64 0 109.067 -1.041 -0.002 0.005 0.852
C2 C3 #15 O1 64 63 59 0 109.067 -1.041 -0.006 0.005 0.332
O1 C3 #15 C4 59 63 1 0 116.448 1.195 -0.002 -0.002 0.300
C4 C3 #15 O1 1 63 59 0 116.448 1.195 -0.001 -0.001 0.300
C2 C3 #15 C4 64 63 1 0 134.485 3.107 -0.006 -0.014 0.300
C4 C3 #15 C2 1 63 64 0 134.485 3.107 -0.001 -0.003 0.300
H2 C4 #16 H3 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H3 C4 #16 H2 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H2 C4 #16 H4 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H4 C4 #16 H2 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H2 C4 #16 C3 5 1 63 0 110.575 0.108 0.001 0.000 0.100
C3 C4 #16 H2 63 1 5 0 110.575 0.108 -0.001 0.000 0.300
H3 C4 #16 H4 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H4 C4 #16 H3 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H3 C4 #16 C3 5 1 63 0 110.581 0.114 0.001 0.000 0.100
C3 C4 #16 H3 63 1 5 0 110.581 0.114 -0.001 0.000 0.300
H4 C4 #16 C3 5 1 63 0 111.080 0.613 0.001 0.000 0.100
C3 C4 #16 H4 63 1 5 0 111.080 0.613 -0.001 -0.001 0.300
C1 N2 #17 S1 64 62 18 0 121.517 11.151 0.011 0.096 0.300
S1 N2 #17 C1 18 62 64 0 121.517 11.151 0.023 0.322 0.500
C6 C5 #18 C10 37 37 37 0 120.735 0.758 0.019 -0.015 -0.411
C10 C5 #18 C6 37 37 37 0 120.735 0.758 0.021 -0.017 -0.411
C6 C5 #18 S1 37 37 18 0 120.269 6.278 0.019 0.091 0.300
S1 C5 #18 C6 18 37 37 0 120.269 6.278 0.047 0.370 0.500
C10 C5 #18 S1 37 37 18 0 118.967 4.976 0.021 0.080 0.300
S1 C5 #18 C10 18 37 37 0 118.967 4.976 0.047 0.293 0.500
H5 C6 #19 C5 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279
C5 C6 #19 H5 37 37 5 0 119.877 -0.694 0.019 -0.008 0.250
H5 C6 #19 C7 5 37 37 0 120.730 0.159 0.003 0.000 0.279
C7 C6 #19 H5 37 37 5 0 120.730 0.159 0.023 0.002 0.250
C5 C6 #19 C7 37 37 37 0 119.374 -0.603 0.019 0.012 -0.411
C7 C6 #19 C5 37 37 37 0 119.374 -0.603 0.023 0.014 -0.411
H6 C7 #20 C6 5 37 37 0 118.608 -1.963 0.001 -0.002 0.279
C6 C7 #20 H6 37 37 5 0 118.608 -1.963 0.023 -0.029 0.250
H6 C7 #20 C8 5 37 37 0 120.709 0.138 0.001 0.000 0.279
C8 C7 #20 H6 37 37 5 0 120.709 0.138 0.026 0.002 0.250
C6 C7 #20 C8 37 37 37 0 120.681 0.704 0.023 -0.017 -0.411
C8 C7 #20 C6 37 37 37 0 120.681 0.704 0.026 -0.019 -0.411
C7 C8 #21 C9 37 37 37 0 118.986 -0.991 0.026 0.026 -0.411
C9 C8 #21 C7 37 37 37 0 118.986 -0.991 0.026 0.026 -0.411
C7 C8 #21 N3 37 37 40 0 120.172 -1.461 0.026 -0.040 0.429
N3 C8 #21 C7 40 37 37 0 120.172 -1.461 0.007 -0.024 0.901
C9 C8 #21 N3 37 37 40 0 120.110 -1.523 0.026 -0.042 0.429
N3 C8 #21 C9 40 37 37 0 120.110 -1.523 0.007 -0.025 0.901
H7 C9 #22 C8 5 37 37 0 120.538 -0.033 0.001 0.000 0.279
C8 C9 #22 H7 37 37 5 0 120.538 -0.033 0.026 -0.001 0.250
H7 C9 #22 C10 5 37 37 0 118.849 -1.722 0.001 -0.001 0.279
C10 C9 #22 H7 37 37 5 0 118.849 -1.722 0.023 -0.025 0.250
C8 C9 #22 C10 37 37 37 0 120.610 0.633 0.026 -0.017 -0.411
C10 C9 #22 C8 37 37 37 0 120.610 0.633 0.023 -0.015 -0.411
H8 C10 #23 C5 5 37 37 0 119.893 -0.678 0.002 -0.001 0.279
C5 C10 #23 H8 37 37 5 0 119.893 -0.678 0.021 -0.009 0.250
H8 C10 #23 C9 5 37 37 0 120.704 0.133 0.002 0.000 0.279
C9 C10 #23 H8 37 37 5 0 120.704 0.133 0.023 0.002 0.250
C5 C10 #23 C9 37 37 37 0 119.403 -0.574 0.021 0.013 -0.411
C9 C10 #23 C5 37 37 37 0 119.403 -0.574 0.023 0.014 -0.411
H9 N3 #24 H10 28 40 28 0 112.646 3.486 -0.003 -0.003 0.094
H10 N3 #24 H9 28 40 28 0 112.646 3.486 -0.004 -0.003 0.094
H9 N3 #24 C8 28 40 37 0 112.265 1.977 -0.003 -0.003 0.186
C8 N3 #24 H9 37 40 28 0 112.265 1.977 0.007 0.015 0.423
H10 N3 #24 C8 28 40 37 0 112.433 2.145 -0.004 -0.004 0.186
C8 N3 #24 H10 37 40 28 0 112.433 2.145 0.007 0.017 0.423
N2 S1 #27 C5 62 18 37 0 108.130 -2.535 0.023 -0.044 0.300
C5 S1 #27 N2 37 18 62 0 108.130 -2.535 0.047 -0.090 0.300
N2 S1 #27 O2 62 18 32 0 112.810 -8.616 0.023 -0.149 0.300
O2 S1 #27 N2 32 18 62 0 112.810 -8.616 0.017 -0.113 0.300
N2 S1 #27 O3 62 18 32 0 116.907 -4.519 0.023 -0.078 0.300
O3 S1 #27 N2 32 18 62 0 116.907 -4.519 0.014 -0.048 0.300
C5 S1 #27 O2 37 18 32 0 100.830 -4.450 0.047 -0.157 0.300
O2 S1 #27 C5 32 18 37 0 100.830 -4.450 0.017 -0.058 0.300
C5 S1 #27 O3 37 18 32 0 103.499 -1.781 0.047 -0.063 0.300
O3 S1 #27 C5 32 18 37 0 103.499 -1.781 0.014 -0.019 0.300
O2 S1 #27 O3 32 18 32 0 112.767 -8.157 0.017 -0.144 0.404
O3 S1 #27 O2 32 18 32 0 112.767 -8.157 0.014 -0.116 0.404
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0758
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 N2 #17 65 64 64 62 0.341 0.000 0.040
N1 C1 N2 C2 #14 65 64 62 64 -0.397 0.000 0.040
C2 C1 N2 N1 #12 64 64 62 65 0.382 0.000 0.040
H1 C2 C1 C3 #15 5 64 64 63 -0.111 0.000 0.006
H1 C2 C3 C1 #13 5 64 63 64 0.111 0.000 0.006
C1 C2 C3 H1 #1 64 64 63 5 -0.091 0.000 0.006
O1 C3 C2 C4 #16 59 63 64 1 0.000 0.000 0.050
O1 C3 C4 C2 #14 59 63 1 64 0.000 0.000 0.050
C2 C3 C4 O1 #11 64 63 1 59 0.000 0.000 0.050
C6 C5 C10 S1 #27 37 37 37 18 1.713 0.002 0.035
C6 C5 S1 C10 #23 37 37 18 37 -1.705 0.002 0.035
C10 C5 S1 C6 #19 37 37 18 37 1.683 0.002 0.035
H5 C6 C5 C7 #20 5 37 37 37 1.387 0.001 0.015
H5 C6 C7 C5 #18 5 37 37 37 -1.399 0.001 0.015
C5 C6 C7 H5 #5 37 37 37 5 1.380 0.001 0.015
H6 C7 C6 C8 #21 5 37 37 37 -0.324 0.000 0.015
H6 C7 C8 C6 #19 5 37 37 37 0.331 0.000 0.015
C6 C7 C8 H6 #6 37 37 37 5 -0.331 0.000 0.015
C7 C8 C9 N3 #24 37 37 37 40 8.457 0.072 0.046
C7 C8 N3 C9 #22 37 37 40 37 -8.557 0.074 0.046
C9 C8 N3 C7 #20 37 37 40 37 8.552 0.074 0.046
H7 C9 C8 C10 #23 5 37 37 37 -0.538 0.000 0.015
H7 C9 C10 C8 #21 5 37 37 37 0.529 0.000 0.015
C8 C9 C10 H7 #7 37 37 37 5 -0.538 0.000 0.015
H8 C10 C5 C9 #22 5 37 37 37 -0.180 0.000 0.015
H8 C10 C9 C5 #18 5 37 37 37 0.181 0.000 0.015
C5 C10 C9 H8 #8 37 37 37 5 -0.179 0.000 0.015
H9 N3 H10 C8 #21 28 40 28 37 46.706 0.191 0.004
H9 N3 C8 H10 #10 28 40 37 28 -46.539 0.190 0.004
H10 N3 C8 H9 #9 28 40 37 28 46.612 0.191 0.004
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8008
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
H1 C2 #14 C1 #13 N1 5 64 64 65 0 -179.997 0.000 0.000 7.000 0.000
H1 C2 #14 C1 #13 N2 5 64 64 62 0 -0.404 0.000 0.000 7.000 0.000
H1 C2 #14 C3 #15 O1 5 64 63 59 0 -179.978 0.000 0.000 7.000 0.000
H1 C2 #14 C3 #15 C4 5 64 63 1 0 0.001 0.000 0.000 7.000 0.000
H2 C4 #16 C3 #15 O1 5 1 63 59 0 -60.002 0.000 0.000 0.000 0.000
H2 C4 #16 C3 #15 C2 5 1 63 64 0 120.020 0.000 0.000 0.000 0.000
H3 C4 #16 C3 #15 O1 5 1 63 59 0 60.036 0.000 0.000 0.000 0.000
H3 C4 #16 C3 #15 C2 5 1 63 64 0 -119.942 0.000 0.000 0.000 0.000
H4 C4 #16 C3 #15 O1 5 1 63 59 0 -179.981 0.000 0.000 0.000 0.000
H4 C4 #16 C3 #15 C2 5 1 63 64 0 0.041 0.000 0.000 0.000 0.000
H5 C6 #19 C5 #18 C10 5 37 37 37 0 -178.506 0.005 0.000 7.000 0.000
H5 C6 #19 C5 #18 S1 5 37 37 18 0 3.477 0.026 0.000 7.000 0.000
H5 C6 #19 C7 #20 H6 5 37 37 5 0 0.905 0.002 0.000 7.000 0.000
H5 C6 #19 C7 #20 C8 5 37 37 37 0 -178.718 0.004 0.000 7.000 0.000
H6 C7 #20 C6 #19 C5 5 37 37 37 0 -177.489 0.013 0.000 7.000 0.000
H6 C7 #20 C8 #21 C9 5 37 37 37 0 175.013 0.053 0.000 7.000 0.000
H6 C7 #20 C8 #21 N3 5 37 37 40 0 4.807 0.049 0.000 7.000 0.000
H7 C9 #22 C8 #21 C7 5 37 37 37 0 -175.489 0.043 0.000 7.000 0.000
H7 C9 #22 C8 #21 N3 5 37 37 40 0 -5.277 0.059 0.000 7.000 0.000
H7 C9 #22 C10 #23 H8 5 37 37 5 0 -1.603 0.005 0.000 7.000 0.000
H7 C9 #22 C10 #23 C5 5 37 37 37 0 178.189 0.007 0.000 7.000 0.000
H8 C10 #23 C5 #18 C6 5 37 37 37 0 179.664 0.000 0.000 7.000 0.000
H8 C10 #23 C5 #18 S1 5 37 37 18 0 -2.295 0.011 0.000 7.000 0.000
H8 C10 #23 C9 #22 C8 5 37 37 37 0 177.783 0.010 0.000 7.000 0.000
H9 N3 #24 C8 #21 C7 28 40 37 37 0 -30.158 2.993 0.715 2.628 3.355
H9 N3 #24 C8 #21 C9 28 40 37 37 0 159.746 1.195 0.715 2.628 3.355
H10 N3 #24 C8 #21 C7 28 40 37 37 0 -158.413 1.343 0.715 2.628 3.355
H10 N3 #24 C8 #21 C9 28 40 37 37 0 31.492 2.926 0.715 2.628 3.355
O1 N1 #12 C1 #13 C2 59 65 64 64 0 -0.096 0.000 0.000 7.000 0.000
O1 N1 #12 C1 #13 N2 59 65 64 62 0 -179.672 0.000 0.000 7.000 0.000
O1 C3 #15 C2 #14 C1 59 63 64 64 0 -0.093 0.000 0.000 7.000 0.000
N1 O1 #11 C3 #15 C2 65 59 63 64 0 0.039 0.000 0.000 7.000 0.000
N1 O1 #11 C3 #15 C4 65 59 63 1 0 -179.945 0.000 0.000 7.000 0.000
N1 C1 #13 C2 #14 C3 65 64 64 63 0 0.118 0.000 0.000 7.000 0.000
N1 C1 #13 N2 #17 S1 65 64 62 18 0 -1.994 0.004 0.000 3.600 0.000
C1 N1 #12 O1 #11 C3 64 65 59 63 0 0.036 0.000 0.000 7.000 0.000
C1 C2 #14 C3 #15 C4 64 64 63 1 0 179.887 0.000 0.000 7.000 0.000
C1 N2 #17 S1 #27 C5 64 62 18 37 0 63.541 0.004 0.000 0.000 0.500
C1 N2 #17 S1 #27 O2 64 62 18 32 0 174.161 0.012 0.000 0.000 0.500
C1 N2 #17 S1 #27 O3 64 62 18 32 0 -52.665 0.018 0.000 0.000 0.500
C2 C1 #13 N2 #17 S1 64 64 62 18 0 178.479 0.003 0.000 3.600 0.000
C3 C2 #14 C1 #13 N2 63 64 64 62 0 179.711 0.000 0.000 7.000 0.000
N2 S1 #27 C5 #18 C6 62 18 37 37 0 -103.673 -1.381 0.000 -1.200 -0.300
N2 S1 #27 C5 #18 C10 62 18 37 37 0 78.276 -1.214 0.000 -1.200 -0.300
C5 C6 #19 C7 #20 C8 37 37 37 37 0 2.888 0.018 0.000 7.000 0.000
C5 C10 #23 C9 #22 C8 37 37 37 37 0 -2.425 0.013 0.000 7.000 0.000
C6 C5 #18 C10 #23 C9 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000
C6 C5 #18 S1 #27 O2 37 37 18 32 0 137.775 -0.945 -0.173 -0.965 -0.610
C6 C5 #18 S1 #27 O3 37 37 18 32 0 20.959 -0.735 -0.173 -0.965 -0.610
C6 C7 #20 C8 #21 C9 37 37 37 37 0 -5.372 0.061 0.000 7.000 0.000
C6 C7 #20 C8 #21 N3 37 37 37 40 0 -175.578 0.042 0.000 7.000 0.000
C7 C6 #19 C5 #18 C10 37 37 37 37 0 -0.098 0.000 0.000 7.000 0.000
C7 C6 #19 C5 #18 S1 37 37 37 18 0 -178.115 0.008 0.000 7.000 0.000
C7 C8 #21 C9 #22 C10 37 37 37 37 0 5.135 0.056 0.000 7.000 0.000
C9 C10 #23 C5 #18 S1 37 37 37 18 0 177.912 0.009 0.000 7.000 0.000
C10 C5 #18 S1 #27 O2 37 37 18 32 0 -40.276 -0.704 -0.173 -0.965 -0.610
C10 C5 #18 S1 #27 O3 37 37 18 32 0 -157.092 -0.347 -0.173 -0.965 -0.610
C10 C9 #22 C8 #21 N3 37 37 37 40 0 175.348 0.046 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.7126
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.315 19.751 45.450 -25.699 6.393 3.171
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H4 #4 H1 #1 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022
H6 #6 H5 #5 2.472 0.058 0.201 -0.142 2.222 2.970 0.022
H8 #8 H7 #7 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H9 #9 H6 #6 2.416 0.017 0.126 -0.108 8.080 2.792 0.021
H10 #10 H7 #7 2.422 0.015 0.122 -0.107 8.060 2.792 0.021
O1 #11 H1 #1 3.269 -0.036 0.038 -0.074 -0.215 3.280 0.036
O1 #11 H2 #2 2.707 0.119 0.370 -0.252 0.000 3.280 0.036
O1 #11 H3 #3 2.707 0.118 0.370 -0.252 0.000 3.280 0.036
O1 #11 H4 #4 3.331 -0.036 0.030 -0.065 0.000 3.280 0.036
N1 #12 H1 #1 3.304 -0.021 0.077 -0.097 -4.563 3.563 0.030
N1 #12 H5 #5 2.923 0.110 0.325 -0.215 -6.864 3.563 0.030
C1 #13 H5 #5 3.722 -0.024 0.031 -0.056 -0.227 3.793 0.025
C2 #14 H2 #2 3.307 0.014 0.134 -0.120 0.000 3.793 0.025
C2 #14 H3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025
C2 #14 H4 #4 2.824 0.420 0.752 -0.331 0.000 3.793 0.025
C4 #16 H1 #1 3.064 0.042 0.202 -0.160 2.160 3.599 0.028
C4 #16 N1 #12 3.600 -0.042 0.200 -0.241 -5.032 3.914 0.070
C4 #16 C1 #13 3.670 -0.018 0.245 -0.263 -0.207 4.075 0.067
N2 #17 H1 #1 2.845 0.363 0.681 -0.318 -3.021 3.763 0.026
N2 #17 H5 #5 3.793 -0.026 0.023 -0.049 -3.034 3.763 0.026
N2 #17 H8 #8 3.372 -0.004 0.102 -0.106 -3.407 3.763 0.026
N2 #17 O1 #11 3.518 -0.022 0.224 -0.247 0.312 3.889 0.064
N2 #17 C3 #15 3.532 0.124 0.538 -0.414 0.651 4.174 0.070
C5 #18 H6 #6 3.384 -0.002 0.101 -0.103 -0.098 3.793 0.025
C5 #18 H7 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025
C5 #18 N1 #12 3.257 0.377 0.940 -0.563 0.370 4.055 0.068
C5 #18 C1 #13 3.291 0.552 1.204 -0.653 0.012 4.193 0.068
C5 #18 C2 #14 4.595 -0.054 0.021 -0.074 0.097 4.193 0.068
C6 #19 H7 #7 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
C6 #19 H8 #8 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
C6 #19 O1 #11 4.391 -0.044 0.014 -0.057 0.214 3.916 0.061
C6 #19 N1 #12 3.252 0.387 0.956 -0.569 6.180 4.055 0.068
C6 #19 C1 #13 3.811 -0.029 0.224 -0.253 0.222 4.193 0.068
C6 #19 N2 #17 3.700 0.005 0.312 -0.306 2.332 4.174 0.070
C7 #20 H7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C7 #20 H8 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C7 #20 H9 #9 2.569 0.449 0.836 -0.387 -5.707 3.403 0.031
C7 #20 H10 #10 3.268 -0.029 0.052 -0.082 -4.503 3.403 0.031
C7 #20 N1 #12 4.291 -0.061 0.033 -0.094 4.701 4.055 0.068
C8 #21 H5 #5 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
C8 #21 H8 #8 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025
C8 #21 C5 #18 2.796 3.950 5.799 -1.849 -0.079 4.193 0.068
C9 #22 H5 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
C9 #22 H6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
C9 #22 H9 #9 3.270 -0.029 0.052 -0.081 -4.501 3.403 0.031
C9 #22 H10 #10 2.575 0.433 0.814 -0.381 -5.692 3.403 0.031
C9 #22 N2 #17 4.734 -0.048 0.013 -0.061 2.437 4.174 0.070
C9 #22 C6 #19 2.793 3.979 5.836 -1.858 1.971 4.193 0.068
C10 #23 H5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
C10 #23 H6 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
C10 #23 N1 #12 4.295 -0.061 0.032 -0.093 4.697 4.055 0.068
C10 #23 C1 #13 4.108 -0.067 0.088 -0.155 0.206 4.193 0.068
C10 #23 N2 #17 3.459 0.210 0.684 -0.474 2.493 4.174 0.070
C10 #23 C7 #20 2.792 4.002 5.866 -1.865 1.972 4.193 0.068
N3 #24 H6 #6 2.677 0.453 0.832 -0.379 -12.331 3.563 0.030
N3 #24 H7 #7 2.673 0.462 0.844 -0.382 -12.348 3.563 0.030
N3 #24 C5 #18 4.197 -0.065 0.044 -0.108 0.633 4.055 0.068
N3 #24 C6 #19 3.712 -0.036 0.206 -0.242 8.938 4.055 0.068
N3 #24 C10 #23 3.711 -0.036 0.206 -0.242 8.940 4.055 0.068
O2 #25 H8 #8 2.630 0.303 0.646 -0.343 -12.082 3.368 0.034
O2 #25 C1 #13 3.829 -0.062 0.097 -0.159 0.718 3.955 0.064
O2 #25 C6 #19 3.729 -0.054 0.135 -0.189 6.426 3.955 0.064
O2 #25 C9 #22 4.260 -0.054 0.025 -0.079 7.511 3.955 0.064
O2 #25 C10 #23 2.923 1.209 2.118 -0.910 8.166 3.955 0.064
O3 #26 H5 #5 2.525 0.539 0.985 -0.445 -12.574 3.368 0.034
O3 #26 N1 #12 3.144 0.183 0.650 -0.467 27.685 3.767 0.072
O3 #26 C1 #13 3.173 0.364 0.901 -0.537 0.864 3.955 0.064
O3 #26 C2 #14 4.523 -0.042 0.011 -0.053 7.079 3.955 0.064
O3 #26 C6 #19 2.909 1.288 2.228 -0.940 8.208 3.955 0.064
O3 #26 C7 #20 4.286 -0.053 0.023 -0.076 7.468 3.955 0.064
O3 #26 C10 #23 3.841 -0.062 0.093 -0.156 6.241 3.955 0.064
S1 #27 H5 #5 2.919 0.313 0.769 -0.456 10.682 3.643 0.054
S1 #27 H8 #8 2.890 0.371 0.857 -0.487 10.788 3.643 0.054
S1 #27 O1 #11 4.364 -0.082 0.020 -0.102 -1.220 3.784 0.130
S1 #27 N1 #12 3.015 1.673 3.256 -1.582 -28.271 3.945 0.138
S1 #27 C2 #14 3.920 -0.122 0.236 -0.358 -7.990 4.100 0.133
S1 #27 C3 #15 4.775 -0.080 0.018 -0.098 -2.337 4.100 0.133
S1 #27 C7 #20 4.090 -0.133 0.138 -0.271 -7.661 4.100 0.133
S1 #27 C8 #21 4.611 -0.095 0.029 -0.123 6.049 4.100 0.133
S1 #27 C9 #22 4.080 -0.133 0.142 -0.276 -7.681 4.100 0.133
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE 981051407
New Structure Name/Conformational Index: COLZUY
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 7
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 10
PI PAIR ON SP2-N 15
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P C1 #2 CR C2 #3 CR N1 #4 NR
C3 #5 CR C4 #6 CR N2 #7 NR C5 #8 CR
C6 #9 CR N2B #10 NR C4B #11 CR P1B #12 P
C5B #13 CR C3B #14 CR N1B #15 NR C6B #16 CR
C1B #17 CR C2B #18 CR H1 #19 HC H2 #20 HC
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC
H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC
H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC
H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC
H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 C1 #2 1 C2 #3 1 N1 #4 8
C3 #5 1 C4 #6 1 N2 #7 8 C5 #8 1
C6 #9 1 N2B #10 8 C4B #11 1 P1B #12 26
C5B #13 1 C3B #14 1 N1B #15 8 C6B #16 1
C1B #17 1 C2B #18 1 H1 #19 5 H2 #20 5
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5
H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5
H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5
H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5
H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000
C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 C5 #8 0.000
C6 #9 0.000 N2B #10 0.000 C4B #11 0.000 P1B #12 0.000
C5B #13 0.000 C3B #14 0.000 N1B #15 0.000 C6B #16 0.000
C1B #17 0.000 C2B #18 0.000 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.055 C1 #2 0.000 C2 #3 0.270 N1 #4 -0.651
C3 #5 0.270 C4 #6 0.270 N2 #7 -0.651 C5 #8 0.270
C6 #9 0.167 N2B #10 -0.651 C4B #11 0.270 P1B #12 0.055
C5B #13 0.270 C3B #14 0.270 N1B #15 -0.651 C6B #16 0.167
C1B #17 0.000 C2B #18 0.270 H1 #19 0.000 H2 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000
H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000
H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000
H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000
H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.67996
Bond Stretching 3.44988
Angle Bending 31.74874
Out-of-Plane Bending 0.00000
Stretch-Bend 0.42530
Bond Torsion
Rotatable Bonds 0.17841
Ring Bonds -17.03331
Total Torsion -16.85490
Nonbonded
vdW Repulsion 96.70767
vdW Attraction -62.78905
Net vdW 33.91862
Electrostatic -9.00769
RMS gradient = 2.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #4 26 8 0 1.678 1.699 -0.021 0.134 4.027
P1 #1 N2 #7 26 8 0 1.693 1.699 -0.006 0.010 4.027
P1 #1 C6 #9 26 1 0 1.830 1.830 0.000 0.000 2.790
C1 #2 C2 #3 1 1 0 1.534 1.508 0.026 0.202 4.258
C1 #2 C5 #8 1 1 0 1.533 1.508 0.025 0.185 4.258
C1 #2 H1 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C1 #2 H2 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 N1 #4 1 8 0 1.455 1.451 0.004 0.005 5.084
C2 #3 H3 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #3 H4 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #4 C3 #5 8 1 0 1.461 1.451 0.010 0.033 5.084
C3 #5 C4 #6 1 1 0 1.560 1.508 0.052 0.744 4.258
C3 #5 H5 #23 1 5 0 1.099 1.093 0.006 0.012 4.766
C3 #5 H6 #24 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #6 N2B #10 1 8 0 1.478 1.451 0.027 0.247 5.084
C4 #6 H7 #25 1 5 0 1.099 1.093 0.006 0.011 4.766
C4 #6 H8 #26 1 5 0 1.099 1.093 0.006 0.014 4.766
N2 #7 C5 #8 8 1 0 1.467 1.451 0.016 0.087 5.084
N2 #7 C4B #11 8 1 0 1.478 1.451 0.027 0.245 5.084
C5 #8 H9 #27 1 5 0 1.098 1.093 0.005 0.009 4.766
C5 #8 H10 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #9 H11 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #9 H12 #30 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #9 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
N2B #10 P1B #12 8 26 0 1.693 1.699 -0.006 0.010 4.027
N2B #10 C5B #13 8 1 0 1.467 1.451 0.016 0.086 5.084
C4B #11 C3B #14 1 1 0 1.560 1.508 0.052 0.747 4.258
C4B #11 H14 #32 1 5 0 1.099 1.093 0.006 0.011 4.766
C4B #11 H15 #33 1 5 0 1.099 1.093 0.006 0.014 4.766
P1B #12 N1B #15 26 8 0 1.678 1.699 -0.021 0.134 4.027
P1B #12 C6B #16 26 1 0 1.830 1.830 0.000 0.000 2.790
C5B #13 C1B #17 1 1 0 1.533 1.508 0.025 0.186 4.258
C5B #13 H16 #34 1 5 0 1.098 1.093 0.005 0.009 4.766
C5B #13 H17 #35 1 5 0 1.098 1.093 0.005 0.008 4.766
C3B #14 N1B #15 1 8 0 1.461 1.451 0.010 0.033 5.084
C3B #14 H18 #36 1 5 0 1.099 1.093 0.006 0.012 4.766
C3B #14 H19 #37 1 5 0 1.098 1.093 0.005 0.007 4.766
N1B #15 C2B #18 8 1 0 1.455 1.451 0.004 0.005 5.084
C6B #16 H20 #38 1 5 0 1.093 1.093 0.000 0.000 4.766
C6B #16 H21 #39 1 5 0 1.095 1.093 0.002 0.001 4.766
C6B #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766
C1B #17 C2B #18 1 1 0 1.534 1.508 0.026 0.202 4.258
C1B #17 H23 #41 1 5 0 1.097 1.093 0.004 0.005 4.766
C1B #17 H24 #42 1 5 0 1.093 1.093 0.000 0.000 4.766
C2B #18 H25 #43 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #18 H26 #44 1 5 0 1.097 1.093 0.004 0.006 4.766
TOTAL BOND STRAIN ENERGY = 3.4499
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 N2 8 26 8 0 102.816 105.662 -2.846 0.215 1.189
N1 P1 #1 C6 8 26 1 0 102.165 96.331 5.834 0.904 1.263
N2 P1 #1 C6 8 26 1 0 101.984 96.331 5.653 0.850 1.263
C2 C1 #2 C5 1 1 1 0 113.512 109.608 3.904 0.277 0.851
C2 C1 #2 H1 1 1 5 0 108.671 110.549 -1.878 0.050 0.636
C2 C1 #2 H2 1 1 5 0 109.852 110.549 -0.697 0.007 0.636
C5 C1 #2 H1 1 1 5 0 108.762 110.549 -1.787 0.045 0.636
C5 C1 #2 H2 1 1 5 0 109.951 110.549 -0.598 0.005 0.636
H1 C1 #2 H2 5 1 5 0 105.787 108.836 -3.049 0.107 0.516
C1 C2 #3 N1 1 1 8 0 112.142 108.290 3.852 0.246 0.777
C1 C2 #3 H3 1 1 5 0 107.265 110.549 -3.284 0.154 0.636
C1 C2 #3 H4 1 1 5 0 109.856 110.549 -0.693 0.007 0.636
N1 C2 #3 H3 8 1 5 0 111.547 110.297 1.250 0.022 0.653
N1 C2 #3 H4 8 1 5 0 110.342 110.297 0.045 0.000 0.653
H3 C2 #3 H4 5 1 5 0 105.433 108.836 -3.403 0.134 0.516
P1 N1 #4 C2 26 8 1 0 120.531 112.630 7.901 1.197 0.926
P1 N1 #4 C3 26 8 1 0 120.926 112.630 8.296 1.316 0.926
C2 N1 #4 C3 1 8 1 0 116.399 107.018 9.381 1.965 1.090
N1 C3 #5 C4 8 1 1 0 116.377 108.290 8.087 1.051 0.777
N1 C3 #5 H5 8 1 5 0 108.479 110.297 -1.818 0.048 0.653
N1 C3 #5 H6 8 1 5 0 111.503 110.297 1.206 0.021 0.653
C4 C3 #5 H5 1 1 5 0 107.904 110.549 -2.645 0.099 0.636
C4 C3 #5 H6 1 1 5 0 107.594 110.549 -2.955 0.124 0.636
H5 C3 #5 H6 5 1 5 0 104.252 108.836 -4.584 0.245 0.516
C3 C4 #6 N2B 1 1 8 0 120.714 108.290 12.424 2.401 0.777
C3 C4 #6 H7 1 1 5 0 108.853 110.549 -1.696 0.041 0.636
C3 C4 #6 H8 1 1 5 0 106.519 110.549 -4.030 0.233 0.636
N2B C4 #6 H7 8 1 5 0 109.010 110.297 -1.287 0.024 0.653
N2B C4 #6 H8 8 1 5 0 107.087 110.297 -3.210 0.151 0.653
H7 C4 #6 H8 5 1 5 0 103.239 108.836 -5.597 0.368 0.516
P1 N2 #7 C5 26 8 1 0 117.739 112.630 5.109 0.511 0.926
P1 N2 #7 C4B 26 8 1 0 116.999 112.630 4.369 0.376 0.926
C5 N2 #7 C4B 1 8 1 0 114.128 107.018 7.110 1.148 1.090
C1 C5 #8 N2 1 1 8 0 115.853 108.290 7.563 0.923 0.777
C1 C5 #8 H9 1 1 5 0 108.126 110.549 -2.423 0.083 0.636
C1 C5 #8 H10 1 1 5 0 108.917 110.549 -1.632 0.038 0.636
N2 C5 #8 H9 8 1 5 0 108.419 110.297 -1.878 0.051 0.653
N2 C5 #8 H10 8 1 5 0 110.680 110.297 0.383 0.002 0.653
H9 C5 #8 H10 5 1 5 0 104.171 108.836 -4.665 0.254 0.516
P1 C6 #9 H11 26 1 5 0 114.155 111.172 2.983 0.089 0.466
P1 C6 #9 H12 26 1 5 0 109.988 111.172 -1.184 0.014 0.466
P1 C6 #9 H13 26 1 5 0 110.006 111.172 -1.166 0.014 0.466
H11 C6 #9 H12 5 1 5 0 107.536 108.836 -1.300 0.019 0.516
H11 C6 #9 H13 5 1 5 0 107.539 108.836 -1.297 0.019 0.516
H12 C6 #9 H13 5 1 5 0 107.359 108.836 -1.477 0.025 0.516
C4 N2B #10 P1B 1 8 26 0 117.000 112.630 4.370 0.376 0.926
C4 N2B #10 C5B 1 8 1 0 114.126 107.018 7.108 1.147 1.090
P1B N2B #10 C5B 26 8 1 0 117.740 112.630 5.110 0.511 0.926
N2 C4B #11 C3B 8 1 1 0 120.717 108.290 12.427 2.402 0.777
N2 C4B #11 H14 8 1 5 0 109.016 110.297 -1.281 0.024 0.653
N2 C4B #11 H15 8 1 5 0 107.085 110.297 -3.212 0.151 0.653
C3B C4B #11 H14 1 1 5 0 108.847 110.549 -1.702 0.041 0.636
C3B C4B #11 H15 1 1 5 0 106.513 110.549 -4.036 0.234 0.636
H14 C4B #11 H15 5 1 5 0 103.246 108.836 -5.590 0.367 0.516
N2B P1B #12 N1B 8 26 8 0 102.816 105.662 -2.846 0.215 1.189
N2B P1B #12 C6B 8 26 1 0 101.985 96.331 5.654 0.850 1.263
N1B P1B #12 C6B 8 26 1 0 102.165 96.331 5.834 0.904 1.263
N2B C5B #13 C1B 8 1 1 0 115.852 108.290 7.562 0.923 0.777
N2B C5B #13 H16 8 1 5 0 108.425 110.297 -1.872 0.051 0.653
N2B C5B #13 H17 8 1 5 0 110.686 110.297 0.389 0.002 0.653
C1B C5B #13 H16 1 1 5 0 108.121 110.549 -2.428 0.084 0.636
C1B C5B #13 H17 1 1 5 0 108.910 110.549 -1.639 0.038 0.636
H16 C5B #13 H17 5 1 5 0 104.171 108.836 -4.665 0.254 0.516
C4B C3B #14 N1B 1 1 8 0 116.374 108.290 8.084 1.050 0.777
C4B C3B #14 H18 1 1 5 0 107.909 110.549 -2.640 0.099 0.636
C4B C3B #14 H19 1 1 5 0 107.593 110.549 -2.956 0.124 0.636
N1B C3B #14 H18 8 1 5 0 108.475 110.297 -1.822 0.048 0.653
N1B C3B #14 H19 8 1 5 0 111.503 110.297 1.206 0.021 0.653
H18 C3B #14 H19 5 1 5 0 104.255 108.836 -4.581 0.245 0.516
P1B N1B #15 C3B 26 8 1 0 120.926 112.630 8.296 1.316 0.926
P1B N1B #15 C2B 26 8 1 0 120.528 112.630 7.898 1.196 0.926
C3B N1B #15 C2B 1 8 1 0 116.401 107.018 9.383 1.966 1.090
P1B C6B #16 H20 26 1 5 0 114.161 111.172 2.989 0.089 0.466
P1B C6B #16 H21 26 1 5 0 110.007 111.172 -1.165 0.014 0.466
P1B C6B #16 H22 26 1 5 0 109.993 111.172 -1.179 0.014 0.466
H20 C6B #16 H21 5 1 5 0 107.538 108.836 -1.298 0.019 0.516
H20 C6B #16 H22 5 1 5 0 107.526 108.836 -1.310 0.020 0.516
H21 C6B #16 H22 5 1 5 0 107.358 108.836 -1.478 0.025 0.516
C5B C1B #17 C2B 1 1 1 0 113.507 109.608 3.899 0.276 0.851
C5B C1B #17 H23 1 1 5 0 108.760 110.549 -1.789 0.045 0.636
C5B C1B #17 H24 1 1 5 0 109.946 110.549 -0.603 0.005 0.636
C2B C1B #17 H23 1 1 5 0 108.675 110.549 -1.874 0.050 0.636
C2B C1B #17 H24 1 1 5 0 109.854 110.549 -0.695 0.007 0.636
H23 C1B #17 H24 5 1 5 0 105.794 108.836 -3.042 0.107 0.516
N1B C2B #18 C1B 8 1 1 0 112.146 108.290 3.856 0.246 0.777
N1B C2B #18 H25 8 1 5 0 111.547 110.297 1.250 0.022 0.653
N1B C2B #18 H26 8 1 5 0 110.350 110.297 0.053 0.000 0.653
C1B C2B #18 H25 1 1 5 0 107.260 110.549 -3.289 0.154 0.636
C1B C2B #18 H26 1 1 5 0 109.851 110.549 -0.698 0.007 0.636
H25 C2B #18 H26 5 1 5 0 105.430 108.836 -3.406 0.134 0.516
TOTAL ANGLE STRAIN ENERGY = 31.7487
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 N2 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300
N2 P1 #1 N1 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300
N1 P1 #1 C6 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300
C6 P1 #1 N1 1 26 8 0 102.165 5.834 0.000 -0.002 0.300
N2 P1 #1 C6 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300
C6 P1 #1 N2 1 26 8 0 101.984 5.653 0.000 -0.002 0.300
C2 C1 #2 C5 1 1 1 0 113.512 3.904 0.026 0.053 0.206
C5 C1 #2 C2 1 1 1 0 113.512 3.904 0.025 0.051 0.206
C2 C1 #2 H1 1 1 5 0 108.671 -1.878 0.026 -0.028 0.227
H1 C1 #2 C2 5 1 1 0 108.671 -1.878 0.004 -0.001 0.070
C2 C1 #2 H2 1 1 5 0 109.852 -0.697 0.026 -0.010 0.227
H2 C1 #2 C2 5 1 1 0 109.852 -0.697 0.000 0.000 0.070
C5 C1 #2 H1 1 1 5 0 108.762 -1.787 0.025 -0.026 0.227
H1 C1 #2 C5 5 1 1 0 108.762 -1.787 0.004 -0.001 0.070
C5 C1 #2 H2 1 1 5 0 109.951 -0.598 0.025 -0.009 0.227
H2 C1 #2 C5 5 1 1 0 109.951 -0.598 0.000 0.000 0.070
H1 C1 #2 H2 5 1 5 0 105.787 -3.049 0.004 -0.004 0.115
H2 C1 #2 H1 5 1 5 0 105.787 -3.049 0.000 0.000 0.115
C1 C2 #3 N1 1 1 8 0 112.142 3.852 0.026 0.035 0.136
N1 C2 #3 C1 8 1 1 0 112.142 3.852 0.004 0.010 0.282
C1 C2 #3 H3 1 1 5 0 107.265 -3.284 0.026 -0.049 0.227
H3 C2 #3 C1 5 1 1 0 107.265 -3.284 0.003 -0.002 0.070
C1 C2 #3 H4 1 1 5 0 109.856 -0.693 0.026 -0.010 0.227
H4 C2 #3 C1 5 1 1 0 109.856 -0.693 0.004 -0.001 0.070
N1 C2 #3 H3 8 1 5 0 111.547 1.250 0.004 0.004 0.358
H3 C2 #3 N1 5 1 8 0 111.547 1.250 0.003 0.000 0.027
N1 C2 #3 H4 8 1 5 0 110.342 0.045 0.004 0.000 0.358
H4 C2 #3 N1 5 1 8 0 110.342 0.045 0.004 0.000 0.027
H3 C2 #3 H4 5 1 5 0 105.433 -3.403 0.003 -0.003 0.115
H4 C2 #3 H3 5 1 5 0 105.433 -3.403 0.004 -0.004 0.115
P1 N1 #4 C2 26 8 1 0 120.531 7.901 -0.021 -0.209 0.500
C2 N1 #4 P1 1 8 26 0 120.531 7.901 0.004 0.022 0.300
P1 N1 #4 C3 26 8 1 0 120.926 8.296 -0.021 -0.219 0.500
C3 N1 #4 P1 1 8 26 0 120.926 8.296 0.010 0.060 0.300
C2 N1 #4 C3 1 8 1 0 116.399 9.381 0.004 0.027 0.312
C3 N1 #4 C2 1 8 1 0 116.399 9.381 0.010 0.070 0.312
N1 C3 #5 C4 8 1 1 0 116.377 8.087 0.010 0.055 0.282
C4 C3 #5 N1 1 1 8 0 116.377 8.087 0.052 0.143 0.136
N1 C3 #5 H5 8 1 5 0 108.479 -1.818 0.010 -0.016 0.358
H5 C3 #5 N1 5 1 8 0 108.479 -1.818 0.006 -0.001 0.027
N1 C3 #5 H6 8 1 5 0 111.503 1.206 0.010 0.010 0.358
H6 C3 #5 N1 5 1 8 0 111.503 1.206 0.005 0.000 0.027
C4 C3 #5 H5 1 1 5 0 107.904 -2.645 0.052 -0.078 0.227
H5 C3 #5 C4 5 1 1 0 107.904 -2.645 0.006 -0.003 0.070
C4 C3 #5 H6 1 1 5 0 107.594 -2.955 0.052 -0.087 0.227
H6 C3 #5 C4 5 1 1 0 107.594 -2.955 0.005 -0.002 0.070
H5 C3 #5 H6 5 1 5 0 104.252 -4.584 0.006 -0.008 0.115
H6 C3 #5 H5 5 1 5 0 104.252 -4.584 0.005 -0.006 0.115
C3 C4 #6 N2B 1 1 8 0 120.714 12.424 0.052 0.220 0.136
N2B C4 #6 C3 8 1 1 0 120.714 12.424 0.027 0.235 0.282
C3 C4 #6 H7 1 1 5 0 108.853 -1.696 0.052 -0.050 0.227
H7 C4 #6 C3 5 1 1 0 108.853 -1.696 0.006 -0.002 0.070
C3 C4 #6 H8 1 1 5 0 106.519 -4.030 0.052 -0.119 0.227
H8 C4 #6 C3 5 1 1 0 106.519 -4.030 0.006 -0.005 0.070
N2B C4 #6 H7 8 1 5 0 109.010 -1.287 0.027 -0.031 0.358
H7 C4 #6 N2B 5 1 8 0 109.010 -1.287 0.006 -0.001 0.027
N2B C4 #6 H8 8 1 5 0 107.087 -3.210 0.027 -0.077 0.358
H8 C4 #6 N2B 5 1 8 0 107.087 -3.210 0.006 -0.001 0.027
H7 C4 #6 H8 5 1 5 0 103.239 -5.597 0.006 -0.009 0.115
H8 C4 #6 H7 5 1 5 0 103.239 -5.597 0.006 -0.010 0.115
P1 N2 #7 C5 26 8 1 0 117.739 5.109 -0.006 -0.037 0.500
C5 N2 #7 P1 1 8 26 0 117.739 5.109 0.016 0.060 0.300
P1 N2 #7 C4B 26 8 1 0 116.999 4.369 -0.006 -0.032 0.500
C4B N2 #7 P1 1 8 26 0 116.999 4.369 0.027 0.087 0.300
C5 N2 #7 C4B 1 8 1 0 114.128 7.110 0.016 0.087 0.312
C4B N2 #7 C5 1 8 1 0 114.128 7.110 0.027 0.148 0.312
C1 C5 #8 N2 1 1 8 0 115.853 7.563 0.025 0.065 0.136
N2 C5 #8 C1 8 1 1 0 115.853 7.563 0.016 0.084 0.282
C1 C5 #8 H9 1 1 5 0 108.126 -2.423 0.025 -0.035 0.227
H9 C5 #8 C1 5 1 1 0 108.126 -2.423 0.005 -0.002 0.070
C1 C5 #8 H10 1 1 5 0 108.917 -1.632 0.025 -0.023 0.227
H10 C5 #8 C1 5 1 1 0 108.917 -1.632 0.005 -0.001 0.070
N2 C5 #8 H9 8 1 5 0 108.419 -1.878 0.016 -0.026 0.358
H9 C5 #8 N2 5 1 8 0 108.419 -1.878 0.005 -0.001 0.027
N2 C5 #8 H10 8 1 5 0 110.680 0.383 0.016 0.005 0.358
H10 C5 #8 N2 5 1 8 0 110.680 0.383 0.005 0.000 0.027
H9 C5 #8 H10 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
H10 C5 #8 H9 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
P1 C6 #9 H11 26 1 5 0 114.155 2.983 0.000 -0.001 0.350
H11 C6 #9 P1 5 1 26 0 114.155 2.983 0.000 0.000 0.050
P1 C6 #9 H12 26 1 5 0 109.988 -1.184 0.000 0.000 0.350
H12 C6 #9 P1 5 1 26 0 109.988 -1.184 0.002 0.000 0.050
P1 C6 #9 H13 26 1 5 0 110.006 -1.166 0.000 0.000 0.350
H13 C6 #9 P1 5 1 26 0 110.006 -1.166 0.002 0.000 0.050
H11 C6 #9 H12 5 1 5 0 107.536 -1.300 0.000 0.000 0.115
H12 C6 #9 H11 5 1 5 0 107.536 -1.300 0.002 -0.001 0.115
H11 C6 #9 H13 5 1 5 0 107.539 -1.297 0.000 0.000 0.115
H13 C6 #9 H11 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115
H12 C6 #9 H13 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115
H13 C6 #9 H12 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115
C4 N2B #10 P1B 1 8 26 0 117.000 4.370 0.027 0.088 0.300
P1B N2B #10 C4 26 8 1 0 117.000 4.370 -0.006 -0.032 0.500
C4 N2B #10 C5B 1 8 1 0 114.126 7.108 0.027 0.149 0.312
C5B N2B #10 C4 1 8 1 0 114.126 7.108 0.016 0.087 0.312
P1B N2B #10 C5B 26 8 1 0 117.740 5.110 -0.006 -0.037 0.500
C5B N2B #10 P1B 1 8 26 0 117.740 5.110 0.016 0.060 0.300
N2 C4B #11 C3B 8 1 1 0 120.717 12.427 0.027 0.234 0.282
C3B C4B #11 N2 1 1 8 0 120.717 12.427 0.052 0.221 0.136
N2 C4B #11 H14 8 1 5 0 109.016 -1.281 0.027 -0.031 0.358
H14 C4B #11 N2 5 1 8 0 109.016 -1.281 0.006 -0.001 0.027
N2 C4B #11 H15 8 1 5 0 107.085 -3.212 0.027 -0.077 0.358
H15 C4B #11 N2 5 1 8 0 107.085 -3.212 0.006 -0.001 0.027
C3B C4B #11 H14 1 1 5 0 108.847 -1.702 0.052 -0.050 0.227
H14 C4B #11 C3B 5 1 1 0 108.847 -1.702 0.006 -0.002 0.070
C3B C4B #11 H15 1 1 5 0 106.513 -4.036 0.052 -0.120 0.227
H15 C4B #11 C3B 5 1 1 0 106.513 -4.036 0.006 -0.005 0.070
H14 C4B #11 H15 5 1 5 0 103.246 -5.590 0.006 -0.009 0.115
H15 C4B #11 H14 5 1 5 0 103.246 -5.590 0.006 -0.010 0.115
N2B P1B #12 N1B 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300
N1B P1B #12 N2B 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300
N2B P1B #12 C6B 8 26 1 0 101.985 5.654 -0.006 -0.025 0.300
C6B P1B #12 N2B 1 26 8 0 101.985 5.654 0.000 -0.002 0.300
N1B P1B #12 C6B 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300
C6B P1B #12 N1B 1 26 8 0 102.165 5.834 0.000 -0.002 0.300
N2B C5B #13 C1B 8 1 1 0 115.852 7.562 0.016 0.083 0.282
C1B C5B #13 N2B 1 1 8 0 115.852 7.562 0.025 0.065 0.136
N2B C5B #13 H16 8 1 5 0 108.425 -1.872 0.016 -0.026 0.358
H16 C5B #13 N2B 5 1 8 0 108.425 -1.872 0.005 -0.001 0.027
N2B C5B #13 H17 8 1 5 0 110.686 0.389 0.016 0.005 0.358
H17 C5B #13 N2B 5 1 8 0 110.686 0.389 0.005 0.000 0.027
C1B C5B #13 H16 1 1 5 0 108.121 -2.428 0.025 -0.035 0.227
H16 C5B #13 C1B 5 1 1 0 108.121 -2.428 0.005 -0.002 0.070
C1B C5B #13 H17 1 1 5 0 108.910 -1.639 0.025 -0.024 0.227
H17 C5B #13 C1B 5 1 1 0 108.910 -1.639 0.005 -0.001 0.070
H16 C5B #13 H17 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
H17 C5B #13 H16 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115
C4B C3B #14 N1B 1 1 8 0 116.374 8.084 0.052 0.144 0.136
N1B C3B #14 C4B 8 1 1 0 116.374 8.084 0.010 0.055 0.282
C4B C3B #14 H18 1 1 5 0 107.909 -2.640 0.052 -0.078 0.227
H18 C3B #14 C4B 5 1 1 0 107.909 -2.640 0.006 -0.003 0.070
C4B C3B #14 H19 1 1 5 0 107.593 -2.956 0.052 -0.088 0.227
H19 C3B #14 C4B 5 1 1 0 107.593 -2.956 0.005 -0.002 0.070
N1B C3B #14 H18 8 1 5 0 108.475 -1.822 0.010 -0.016 0.358
H18 C3B #14 N1B 5 1 8 0 108.475 -1.822 0.006 -0.001 0.027
N1B C3B #14 H19 8 1 5 0 111.503 1.206 0.010 0.010 0.358
H19 C3B #14 N1B 5 1 8 0 111.503 1.206 0.005 0.000 0.027
H18 C3B #14 H19 5 1 5 0 104.255 -4.581 0.006 -0.008 0.115
H19 C3B #14 H18 5 1 5 0 104.255 -4.581 0.005 -0.006 0.115
P1B N1B #15 C3B 26 8 1 0 120.926 8.296 -0.021 -0.219 0.500
C3B N1B #15 P1B 1 8 26 0 120.926 8.296 0.010 0.060 0.300
P1B N1B #15 C2B 26 8 1 0 120.528 7.898 -0.021 -0.209 0.500
C2B N1B #15 P1B 1 8 26 0 120.528 7.898 0.004 0.022 0.300
C3B N1B #15 C2B 1 8 1 0 116.401 9.383 0.010 0.070 0.312
C2B N1B #15 C3B 1 8 1 0 116.401 9.383 0.004 0.027 0.312
P1B C6B #16 H20 26 1 5 0 114.161 2.989 0.000 -0.001 0.350
H20 C6B #16 P1B 5 1 26 0 114.161 2.989 0.000 0.000 0.050
P1B C6B #16 H21 26 1 5 0 110.007 -1.165 0.000 0.000 0.350
H21 C6B #16 P1B 5 1 26 0 110.007 -1.165 0.002 0.000 0.050
P1B C6B #16 H22 26 1 5 0 109.993 -1.179 0.000 0.000 0.350
H22 C6B #16 P1B 5 1 26 0 109.993 -1.179 0.002 0.000 0.050
H20 C6B #16 H21 5 1 5 0 107.538 -1.298 0.000 0.000 0.115
H21 C6B #16 H20 5 1 5 0 107.538 -1.298 0.002 -0.001 0.115
H20 C6B #16 H22 5 1 5 0 107.526 -1.310 0.000 0.000 0.115
H22 C6B #16 H20 5 1 5 0 107.526 -1.310 0.002 -0.001 0.115
H21 C6B #16 H22 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
H22 C6B #16 H21 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115
C5B C1B #17 C2B 1 1 1 0 113.507 3.899 0.025 0.051 0.206
C2B C1B #17 C5B 1 1 1 0 113.507 3.899 0.026 0.053 0.206
C5B C1B #17 H23 1 1 5 0 108.760 -1.789 0.025 -0.026 0.227
H23 C1B #17 C5B 5 1 1 0 108.760 -1.789 0.004 -0.001 0.070
C5B C1B #17 H24 1 1 5 0 109.946 -0.603 0.025 -0.009 0.227
H24 C1B #17 C5B 5 1 1 0 109.946 -0.603 0.000 0.000 0.070
C2B C1B #17 H23 1 1 5 0 108.675 -1.874 0.026 -0.028 0.227
H23 C1B #17 C2B 5 1 1 0 108.675 -1.874 0.004 -0.001 0.070
C2B C1B #17 H24 1 1 5 0 109.854 -0.695 0.026 -0.010 0.227
H24 C1B #17 C2B 5 1 1 0 109.854 -0.695 0.000 0.000 0.070
H23 C1B #17 H24 5 1 5 0 105.794 -3.042 0.004 -0.003 0.115
H24 C1B #17 H23 5 1 5 0 105.794 -3.042 0.000 0.000 0.115
N1B C2B #18 C1B 8 1 1 0 112.146 3.856 0.004 0.010 0.282
C1B C2B #18 N1B 1 1 8 0 112.146 3.856 0.026 0.035 0.136
N1B C2B #18 H25 8 1 5 0 111.547 1.250 0.004 0.004 0.358
H25 C2B #18 N1B 5 1 8 0 111.547 1.250 0.003 0.000 0.027
N1B C2B #18 H26 8 1 5 0 110.350 0.053 0.004 0.000 0.358
H26 C2B #18 N1B 5 1 8 0 110.350 0.053 0.004 0.000 0.027
C1B C2B #18 H25 1 1 5 0 107.260 -3.289 0.026 -0.049 0.227
H25 C2B #18 C1B 5 1 1 0 107.260 -3.289 0.003 -0.002 0.070
C1B C2B #18 H26 1 1 5 0 109.851 -0.698 0.026 -0.010 0.227
H26 C2B #18 C1B 5 1 1 0 109.851 -0.698 0.004 -0.001 0.070
H25 C2B #18 H26 5 1 5 0 105.430 -3.406 0.003 -0.003 0.115
H26 C2B #18 H25 5 1 5 0 105.430 -3.406 0.004 -0.004 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4253
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 N2 C6 #9 8 26 8 1 70.405 0.000 0.000
N1 P1 C6 N2 #7 8 26 1 8 -70.005 0.000 0.000
N2 P1 C6 N1 #4 8 26 1 8 69.898 0.000 0.000
P1 N1 C2 C3 #5 26 8 1 1 -14.729 0.000 0.000
P1 N1 C3 C2 #3 26 8 1 1 14.791 0.000 0.000
C2 N1 C3 P1 #1 1 8 1 26 -14.152 0.000 0.000
P1 N2 C5 C4B #11 26 8 1 1 -33.404 0.000 0.000
P1 N2 C4B C5 #8 26 8 1 1 33.152 0.000 0.000
C5 N2 C4B P1 #1 1 8 1 26 -32.270 0.000 0.000
C4 N2B P1B C5B #13 1 8 26 1 33.151 0.000 0.000
C4 N2B C5B P1B #12 1 8 1 26 -32.268 0.000 0.000
P1B N2B C5B C4 #6 26 8 1 1 33.403 0.000 0.000
N2B P1B N1B C6B #16 8 26 8 1 70.405 0.000 0.000
N2B P1B C6B N1B #15 8 26 1 8 -69.898 0.000 0.000
N1B P1B C6B N2B #10 8 26 1 8 70.004 0.000 0.000
P1B N1B C3B C2B #18 26 8 1 1 -14.792 0.000 0.000
P1B N1B C2B C3B #14 26 8 1 1 14.729 0.000 0.000
C3B N1B C2B P1B #12 1 8 1 26 -14.153 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #4 C2 #3 C1 26 8 1 1 0 -52.088 -0.166 0.000 -0.300 0.500
P1 N1 #4 C2 #3 H3 26 8 1 5 0 -172.429 0.014 0.000 -0.300 0.500
P1 N1 #4 C2 #3 H4 26 8 1 5 0 70.728 -0.229 0.000 -0.300 0.500
P1 N1 #4 C3 #5 C4 26 8 1 1 0 126.066 0.291 0.000 -0.300 0.500
P1 N1 #4 C3 #5 H5 26 8 1 5 0 -112.096 0.221 0.000 -0.300 0.500
P1 N1 #4 C3 #5 H6 26 8 1 5 0 2.149 0.498 0.000 -0.300 0.500
P1 N2 #7 C5 #8 C1 26 8 1 1 0 47.658 -0.113 0.000 -0.300 0.500
P1 N2 #7 C5 #8 H9 26 8 1 5 0 -74.060 -0.213 0.000 -0.300 0.500
P1 N2 #7 C5 #8 H10 26 8 1 5 0 172.267 0.015 0.000 -0.300 0.500
P1 N2 #7 C4B #11 C3B 26 8 1 1 0 -77.884 -0.185 0.000 -0.300 0.500
P1 N2 #7 C4B #11 H14 26 8 1 5 0 49.145 -0.132 0.000 -0.300 0.500
P1 N2 #7 C4B #11 H15 26 8 1 5 0 160.213 0.088 0.000 -0.300 0.500
C1 C2 #3 N1 #4 C3 1 1 8 1 0 144.402 0.401 -0.439 0.786 0.272
C1 C5 #8 N2 #7 C4B 1 1 8 1 0 -95.240 0.753 -0.439 0.786 0.272
C2 C1 #2 C5 #8 N2 1 1 1 8 0 -50.562 -1.150 -1.420 -0.092 1.101
C2 C1 #2 C5 #8 H9 1 1 1 5 0 71.313 -0.121 0.639 -0.630 0.264
C2 C1 #2 C5 #8 H10 1 1 1 5 0 -176.075 0.001 0.639 -0.630 0.264
C2 N1 #4 P1 #1 N2 1 8 26 8 0 43.995 0.078 0.000 0.000 0.474
C2 N1 #4 P1 #1 C6 1 8 26 1 0 -61.483 0.001 0.000 0.000 0.474
C2 N1 #4 C3 #5 C4 1 8 1 1 0 -70.494 0.426 -0.439 0.786 0.272
C2 N1 #4 C3 #5 H5 1 8 1 5 0 51.345 0.113 0.393 -0.385 0.562
C2 N1 #4 C3 #5 H6 1 8 1 5 0 165.589 0.059 0.393 -0.385 0.562
N1 P1 #1 N2 #7 C5 8 26 8 1 0 -40.148 0.117 0.000 0.000 0.474
N1 P1 #1 N2 #7 C4B 8 26 8 1 0 101.691 0.373 0.000 0.000 0.474
N1 P1 #1 C6 #9 H11 8 26 1 5 0 53.188 0.014 0.000 0.000 0.450
N1 P1 #1 C6 #9 H12 8 26 1 5 0 174.153 0.010 0.000 0.000 0.450
N1 P1 #1 C6 #9 H13 8 26 1 5 0 -67.794 0.018 0.000 0.000 0.450
N1 C2 #3 C1 #2 C5 8 1 1 1 0 51.002 -1.152 -1.420 -0.092 1.101
N1 C2 #3 C1 #2 H1 8 1 1 5 0 172.152 -0.012 -0.744 -1.235 0.337
N1 C2 #3 C1 #2 H2 8 1 1 5 0 -72.550 -1.572 -0.744 -1.235 0.337
N1 C3 #5 C4 #6 N2B 8 1 1 8 0 -63.754 1.432 1.055 0.834 0.000
N1 C3 #5 C4 #6 H7 8 1 1 5 0 63.347 -1.523 -0.744 -1.235 0.337
N1 C3 #5 C4 #6 H8 8 1 1 5 0 174.061 -0.007 -0.744 -1.235 0.337
C3 N1 #4 P1 #1 N2 1 8 26 8 0 -153.246 0.197 0.000 0.000 0.474
C3 N1 #4 P1 #1 C6 1 8 26 1 0 101.276 0.369 0.000 0.000 0.474
C3 N1 #4 C2 #3 H3 1 8 1 5 0 24.061 0.679 0.393 -0.385 0.562
C3 N1 #4 C2 #3 H4 1 8 1 5 0 -92.782 0.125 0.393 -0.385 0.562
C3 C4 #6 N2B #10 P1B 1 1 8 26 0 77.881 -0.185 0.000 -0.300 0.500
C3 C4 #6 N2B #10 C5B 1 1 8 1 0 -65.308 0.343 -0.439 0.786 0.272
C4 N2B #10 P1B #12 N1B 1 8 26 8 0 -101.690 0.373 0.000 0.000 0.474
C4 N2B #10 P1B #12 C6B 1 8 26 1 0 152.692 0.204 0.000 0.000 0.474
C4 N2B #10 C5B #13 C1B 1 8 1 1 0 95.240 0.753 -0.439 0.786 0.272
C4 N2B #10 C5B #13 H16 1 8 1 5 0 -143.044 0.281 0.393 -0.385 0.562
C4 N2B #10 C5B #13 H17 1 8 1 5 0 -29.364 0.566 0.393 -0.385 0.562
N2 P1 #1 C6 #9 H11 8 26 1 5 0 -52.937 0.015 0.000 0.000 0.450
N2 P1 #1 C6 #9 H12 8 26 1 5 0 68.027 0.020 0.000 0.000 0.450
N2 P1 #1 C6 #9 H13 8 26 1 5 0 -173.919 0.011 0.000 0.000 0.450
N2 C5 #8 C1 #2 H1 8 1 1 5 0 -171.660 -0.014 -0.744 -1.235 0.337
N2 C5 #8 C1 #2 H2 8 1 1 5 0 72.936 -1.573 -0.744 -1.235 0.337
N2 C4B #11 C3B #14 N1B 8 1 1 8 0 63.755 1.432 1.055 0.834 0.000
N2 C4B #11 C3B #14 H18 8 1 1 5 0 -174.107 -0.007 -0.744 -1.235 0.337
N2 C4B #11 C3B #14 H19 8 1 1 5 0 -62.148 -1.510 -0.744 -1.235 0.337
C5 C1 #2 C2 #3 H3 1 1 1 5 0 173.800 0.001 0.639 -0.630 0.264
C5 C1 #2 C2 #3 H4 1 1 1 5 0 -72.088 -0.127 0.639 -0.630 0.264
C5 N2 #7 P1 #1 C6 1 8 26 1 0 65.470 0.010 0.000 0.000 0.474
C5 N2 #7 C4B #11 C3B 1 8 1 1 0 65.302 0.343 -0.439 0.786 0.272
C5 N2 #7 C4B #11 H14 1 8 1 5 0 -167.668 0.044 0.393 -0.385 0.562
C5 N2 #7 C4B #11 H15 1 8 1 5 0 -56.601 0.041 0.393 -0.385 0.562
C6 P1 #1 N2 #7 C4B 1 26 8 1 0 -152.691 0.204 0.000 0.000 0.474
N2B C4 #6 C3 #5 H5 8 1 1 5 0 174.106 -0.007 -0.744 -1.235 0.337
N2B C4 #6 C3 #5 H6 8 1 1 5 0 62.153 -1.510 -0.744 -1.235 0.337
N2B P1B #12 N1B #15 C3B 8 26 8 1 0 153.246 0.197 0.000 0.000 0.474
N2B P1B #12 N1B #15 C2B 8 26 8 1 0 -43.995 0.078 0.000 0.000 0.474
N2B P1B #12 C6B #16 H20 8 26 1 5 0 52.933 0.015 0.000 0.000 0.450
N2B P1B #12 C6B #16 H21 8 26 1 5 0 173.919 0.011 0.000 0.000 0.450
N2B P1B #12 C6B #16 H22 8 26 1 5 0 -68.026 0.020 0.000 0.000 0.450
N2B C5B #13 C1B #17 C2B 8 1 1 1 0 50.561 -1.150 -1.420 -0.092 1.101
N2B C5B #13 C1B #17 H23 8 1 1 5 0 171.660 -0.014 -0.744 -1.235 0.337
N2B C5B #13 C1B #17 H24 8 1 1 5 0 -72.932 -1.573 -0.744 -1.235 0.337
C4B N2 #7 C5 #8 H9 1 8 1 5 0 143.042 0.281 0.393 -0.385 0.562
C4B N2 #7 C5 #8 H10 1 8 1 5 0 29.369 0.565 0.393 -0.385 0.562
C4B C3B #14 N1B #15 P1B 1 1 8 26 0 -126.063 0.291 0.000 -0.300 0.500
C4B C3B #14 N1B #15 C2B 1 1 8 1 0 70.498 0.426 -0.439 0.786 0.272
P1B N2B #10 C4 #6 H7 26 8 1 5 0 -49.149 -0.132 0.000 -0.300 0.500
P1B N2B #10 C4 #6 H8 26 8 1 5 0 -160.208 0.088 0.000 -0.300 0.500
P1B N2B #10 C5B #13 C1B 26 8 1 1 0 -47.660 -0.114 0.000 -0.300 0.500
P1B N2B #10 C5B #13 H16 26 8 1 5 0 74.056 -0.213 0.000 -0.300 0.500
P1B N2B #10 C5B #13 H17 26 8 1 5 0 -172.264 0.015 0.000 -0.300 0.500
P1B N1B #15 C3B #14 H18 26 8 1 5 0 112.097 0.221 0.000 -0.300 0.500
P1B N1B #15 C3B #14 H19 26 8 1 5 0 -2.149 0.498 0.000 -0.300 0.500
P1B N1B #15 C2B #18 C1B 26 8 1 1 0 52.091 -0.166 0.000 -0.300 0.500
P1B N1B #15 C2B #18 H25 26 8 1 5 0 172.429 0.014 0.000 -0.300 0.500
P1B N1B #15 C2B #18 H26 26 8 1 5 0 -70.728 -0.229 0.000 -0.300 0.500
C5B N2B #10 C4 #6 H7 1 8 1 5 0 167.663 0.044 0.393 -0.385 0.562
C5B N2B #10 C4 #6 H8 1 8 1 5 0 56.604 0.041 0.393 -0.385 0.562
C5B N2B #10 P1B #12 N1B 1 8 26 8 0 40.150 0.117 0.000 0.000 0.474
C5B N2B #10 P1B #12 C6B 1 8 26 1 0 -65.468 0.010 0.000 0.000 0.474
C5B C1B #17 C2B #18 N1B 1 1 1 8 0 -51.004 -1.152 -1.420 -0.092 1.101
C5B C1B #17 C2B #18 H25 1 1 1 5 0 -173.801 0.001 0.639 -0.630 0.264
C5B C1B #17 C2B #18 H26 1 1 1 5 0 72.097 -0.127 0.639 -0.630 0.264
C3B N1B #15 P1B #12 C6B 1 8 26 1 0 -101.275 0.369 0.000 0.000 0.474
C3B N1B #15 C2B #18 C1B 1 8 1 1 0 -144.400 0.401 -0.439 0.786 0.272
C3B N1B #15 C2B #18 H25 1 8 1 5 0 -24.061 0.679 0.393 -0.385 0.562
C3B N1B #15 C2B #18 H26 1 8 1 5 0 92.781 0.125 0.393 -0.385 0.562
N1B P1B #12 C6B #16 H20 8 26 1 5 0 -53.192 0.014 0.000 0.000 0.450
N1B P1B #12 C6B #16 H21 8 26 1 5 0 67.794 0.018 0.000 0.000 0.450
N1B P1B #12 C6B #16 H22 8 26 1 5 0 -174.151 0.010 0.000 0.000 0.450
N1B C3B #14 C4B #11 H14 8 1 1 5 0 -63.351 -1.523 -0.744 -1.235 0.337
N1B C3B #14 C4B #11 H15 8 1 1 5 0 -174.066 -0.007 -0.744 -1.235 0.337
N1B C2B #18 C1B #17 H23 8 1 1 5 0 -172.151 -0.012 -0.744 -1.235 0.337
N1B C2B #18 C1B #17 H24 8 1 1 5 0 72.540 -1.572 -0.744 -1.235 0.337
C6B P1B #12 N1B #15 C2B 1 26 8 1 0 61.484 0.001 0.000 0.000 0.474
C2B N1B #15 C3B #14 H18 1 8 1 5 0 -51.342 0.113 0.393 -0.385 0.562
C2B N1B #15 C3B #14 H19 1 8 1 5 0 -165.588 0.059 0.393 -0.385 0.562
C2B C1B #17 C5B #13 H16 1 1 1 5 0 -71.317 -0.121 0.639 -0.630 0.264
C2B C1B #17 C5B #13 H17 1 1 1 5 0 176.076 0.001 0.639 -0.630 0.264
H1 C1 #2 C2 #3 H3 5 1 1 5 0 -65.050 -0.932 0.284 -1.386 0.314
H1 C1 #2 C2 #3 H4 5 1 1 5 0 49.061 -0.531 0.284 -1.386 0.314
H1 C1 #2 C5 #8 H9 5 1 1 5 0 -49.786 -0.553 0.284 -1.386 0.314
H1 C1 #2 C5 #8 H10 5 1 1 5 0 62.826 -0.888 0.284 -1.386 0.314
H2 C1 #2 C2 #3 H3 5 1 1 5 0 50.248 -0.566 0.284 -1.386 0.314
H2 C1 #2 C2 #3 H4 5 1 1 5 0 164.360 -0.046 0.284 -1.386 0.314
H2 C1 #2 C5 #8 H9 5 1 1 5 0 -165.189 -0.041 0.284 -1.386 0.314
H2 C1 #2 C5 #8 H10 5 1 1 5 0 -52.577 -0.634 0.284 -1.386 0.314
H5 C3 #5 C4 #6 H7 5 1 1 5 0 -58.793 -0.798 0.284 -1.386 0.314
H5 C3 #5 C4 #6 H8 5 1 1 5 0 51.920 -0.615 0.284 -1.386 0.314
H6 C3 #5 C4 #6 H7 5 1 1 5 0 -170.747 -0.016 0.284 -1.386 0.314
H6 C3 #5 C4 #6 H8 5 1 1 5 0 -60.033 -0.827 0.284 -1.386 0.314
H14 C4B #11 C3B #14 H18 5 1 1 5 0 58.787 -0.798 0.284 -1.386 0.314
H14 C4B #11 C3B #14 H19 5 1 1 5 0 170.746 -0.016 0.284 -1.386 0.314
H15 C4B #11 C3B #14 H18 5 1 1 5 0 -51.928 -0.616 0.284 -1.386 0.314
H15 C4B #11 C3B #14 H19 5 1 1 5 0 60.031 -0.827 0.284 -1.386 0.314
H16 C5B #13 C1B #17 H23 5 1 1 5 0 49.782 -0.553 0.284 -1.386 0.314
H16 C5B #13 C1B #17 H24 5 1 1 5 0 165.189 -0.041 0.284 -1.386 0.314
H17 C5B #13 C1B #17 H23 5 1 1 5 0 -62.825 -0.888 0.284 -1.386 0.314
H17 C5B #13 C1B #17 H24 5 1 1 5 0 52.582 -0.634 0.284 -1.386 0.314
H23 C1B #17 C2B #18 H25 5 1 1 5 0 65.052 -0.932 0.284 -1.386 0.314
H23 C1B #17 C2B #18 H26 5 1 1 5 0 -49.050 -0.530 0.284 -1.386 0.314
H24 C1B #17 C2B #18 H25 5 1 1 5 0 -50.257 -0.567 0.284 -1.386 0.314
H24 C1B #17 C2B #18 H26 5 1 1 5 0 -164.359 -0.046 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -16.8549
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.089 33.919 96.708 -62.789 -9.008 0.178
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #2 P1 #1 3.148 2.597 4.418 -1.821 0.000 4.310 0.119
C3 #5 C1 #2 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068
C4 #6 P1 #1 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119
C4 #6 C1 #2 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068
C4 #6 C2 #3 3.206 0.293 0.809 -0.516 5.577 3.938 0.068
N2 #7 C2 #3 3.020 0.945 1.786 -0.841 -14.261 3.984 0.070
N2 #7 C3 #5 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070
C5 #8 N1 #4 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070
C5 #8 C3 #5 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068
C6 #9 C1 #2 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068
C6 #9 C2 #3 3.238 0.240 0.724 -0.484 3.414 3.938 0.068
C6 #9 C3 #5 3.683 -0.052 0.157 -0.210 3.006 3.938 0.068
C6 #9 C5 #8 3.249 0.224 0.697 -0.473 3.402 3.938 0.068
N2B #10 P1 #1 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126
N2B #10 C1 #2 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070
N2B #10 C2 #3 4.013 -0.070 0.064 -0.133 -14.368 3.984 0.070
N2B #10 N1 #4 3.262 0.346 0.914 -0.568 31.872 4.028 0.072
C4B #11 C1 #2 3.401 0.060 0.412 -0.352 0.000 3.938 0.068
C4B #11 C2 #3 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068
C4B #11 N1 #4 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070
C4B #11 C6 #9 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068
P1B #12 P1 #1 4.261 -0.192 0.631 -0.823 0.234 4.573 0.260
P1B #12 C1 #2 3.834 0.000 0.511 -0.512 0.000 4.310 0.119
P1B #12 C2 #3 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119
P1B #12 N1 #4 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126
P1B #12 C3 #5 3.534 0.450 1.317 -0.867 1.034 4.310 0.119
P1B #12 N2 #7 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126
P1B #12 C5 #8 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119
P1B #12 C4B #11 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119
C5B #13 P1 #1 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119
C5B #13 N1 #4 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070
C5B #13 C3 #5 3.217 0.274 0.778 -0.504 5.557 3.938 0.068
C3B #14 P1 #1 3.534 0.450 1.317 -0.867 1.034 4.310 0.119
C3B #14 C1 #2 3.529 -0.012 0.266 -0.277 0.000 3.938 0.068
C3B #14 C2 #3 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068
C3B #14 N1 #4 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070
C3B #14 C5 #8 3.217 0.274 0.778 -0.504 5.557 3.938 0.068
C3B #14 N2B #10 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070
C3B #14 C5B #13 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068
N1B #15 P1 #1 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126
N1B #15 C1 #2 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070
N1B #15 C2 #3 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070
N1B #15 N1 #4 3.356 0.192 0.665 -0.473 41.324 4.028 0.072
N1B #15 C3 #5 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070
N1B #15 C4 #6 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070
N1B #15 N2 #7 3.262 0.346 0.914 -0.568 31.872 4.028 0.072
N1B #15 C5 #8 3.964 -0.070 0.074 -0.144 -14.539 3.984 0.070
N1B #15 C5B #13 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070
C6B #16 C4 #6 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068
C6B #16 C5B #13 3.249 0.224 0.698 -0.473 3.402 3.938 0.068
C6B #16 C3B #14 3.683 -0.052 0.158 -0.210 3.007 3.938 0.068
C1B #17 P1 #1 3.834 0.000 0.511 -0.512 0.000 4.310 0.119
C1B #17 N1 #4 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070
C1B #17 C3 #5 3.529 -0.012 0.266 -0.277 0.000 3.938 0.068
C1B #17 C4 #6 3.401 0.060 0.412 -0.352 0.000 3.938 0.068
C1B #17 N2 #7 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070
C1B #17 C4B #11 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068
C1B #17 P1B #12 3.148 2.597 4.418 -1.821 0.000 4.310 0.119
C1B #17 C3B #14 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068
C1B #17 C6B #16 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068
C2B #18 P1 #1 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119
C2B #18 N1 #4 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070
C2B #18 C3 #5 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068
C2B #18 C4 #6 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068
C2B #18 N2 #7 4.012 -0.070 0.064 -0.133 -14.368 3.984 0.070
C2B #18 N2B #10 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070
C2B #18 C4B #11 3.206 0.293 0.809 -0.516 5.577 3.938 0.068
C2B #18 C6B #16 3.238 0.241 0.724 -0.484 3.414 3.938 0.068
H1 #19 P1 #1 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039
H1 #19 N1 #4 3.405 -0.020 0.070 -0.090 0.000 3.667 0.028
H1 #19 N2 #7 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H2 #20 P1 #1 3.604 0.008 0.186 -0.178 0.000 4.087 0.039
H2 #20 N1 #4 2.839 0.277 0.568 -0.291 0.000 3.667 0.028
H2 #20 C3 #5 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028
H2 #20 N2 #7 2.912 0.186 0.434 -0.247 0.000 3.667 0.028
H2 #20 C4B #11 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H2 #20 P1B #12 3.015 0.754 1.314 -0.561 0.000 4.087 0.039
H2 #20 C3B #14 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H2 #20 N1B #15 3.251 0.002 0.124 -0.122 0.000 3.667 0.028
H3 #21 P1 #1 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039
H3 #21 C3 #5 2.569 0.800 1.296 -0.496 0.000 3.599 0.028
H3 #21 C4 #6 2.830 0.221 0.488 -0.267 0.000 3.599 0.028
H3 #21 C5 #8 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H3 #21 N2B #10 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028
H3 #21 P1B #12 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039
H3 #21 H1 #19 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H3 #21 H2 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
H4 #22 P1 #1 3.065 0.611 1.115 -0.505 0.000 4.087 0.039
H4 #22 C3 #5 3.013 0.066 0.244 -0.178 0.000 3.599 0.028
H4 #22 N2 #7 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028
H4 #22 C5 #8 2.914 0.134 0.355 -0.221 0.000 3.599 0.028
H4 #22 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H4 #22 H1 #19 2.416 0.094 0.259 -0.165 0.000 2.970 0.022
H4 #22 H2 #20 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022
H5 #23 P1 #1 3.380 0.123 0.392 -0.269 0.000 4.087 0.039
H5 #23 C2 #3 2.668 0.508 0.898 -0.390 0.000 3.599 0.028
H5 #23 C6 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H5 #23 N2B #10 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028
H5 #23 P1B #12 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039
H5 #23 H3 #21 2.606 0.008 0.109 -0.101 0.000 2.970 0.022
H5 #23 H4 #22 2.849 -0.020 0.036 -0.057 0.000 2.970 0.022
H6 #24 P1 #1 2.757 2.029 3.018 -0.990 0.000 4.087 0.039
H6 #24 C2 #3 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H6 #24 C6 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H6 #24 N2B #10 2.910 0.189 0.437 -0.248 0.000 3.667 0.028
H6 #24 P1B #12 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039
H6 #24 C5B #13 2.949 0.106 0.311 -0.205 0.000 3.599 0.028
H6 #24 N1B #15 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028
H6 #24 C1B #17 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H7 #25 P1 #1 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039
H7 #25 C2 #3 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H7 #25 N1 #4 2.854 0.257 0.538 -0.282 0.000 3.667 0.028
H7 #25 P1B #12 2.844 1.476 2.290 -0.814 0.000 4.087 0.039
H7 #25 C5B #13 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028
H7 #25 H3 #21 2.247 0.299 0.562 -0.263 0.000 2.970 0.022
H7 #25 H5 #23 2.474 0.057 0.198 -0.141 0.000 2.970 0.022
H7 #25 H6 #24 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H8 #26 N1 #4 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028
H8 #26 P1B #12 3.601 0.009 0.188 -0.179 0.000 4.087 0.039
H8 #26 C5B #13 2.666 0.512 0.904 -0.391 0.000 3.599 0.028
H8 #26 C1B #17 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H8 #26 H5 #23 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H8 #26 H6 #24 2.442 0.077 0.230 -0.154 0.000 2.970 0.022
H9 #27 P1 #1 3.040 0.678 1.210 -0.531 0.000 4.087 0.039
H9 #27 C2 #3 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H9 #27 N1 #4 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028
H9 #27 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H9 #27 C4B #11 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H9 #27 H1 #19 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H9 #27 H2 #20 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H9 #27 H4 #22 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H10 #28 P1 #1 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039
H10 #28 C2 #3 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H10 #28 N1 #4 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028
H10 #28 C4B #11 2.550 0.869 1.389 -0.520 0.000 3.599 0.028
H10 #28 C3B #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H10 #28 H1 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H10 #28 H2 #20 2.440 0.078 0.232 -0.155 0.000 2.970 0.022
H11 #29 C1 #2 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H11 #29 C2 #3 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H11 #29 N1 #4 2.940 0.159 0.391 -0.233 0.000 3.667 0.028
H11 #29 N2 #7 2.942 0.157 0.389 -0.232 0.000 3.667 0.028
H11 #29 C5 #8 2.923 0.127 0.343 -0.217 0.000 3.599 0.028
H11 #29 H4 #22 2.327 0.180 0.390 -0.210 0.000 2.970 0.022
H11 #29 H9 #27 2.315 0.195 0.413 -0.217 0.000 2.970 0.022
H12 #30 N1 #4 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028
H12 #30 N2 #7 3.009 0.102 0.302 -0.200 0.000 3.667 0.028
H12 #30 C5 #8 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028
H13 #31 C2 #3 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H13 #31 N1 #4 3.003 0.107 0.310 -0.203 0.000 3.667 0.028
H13 #31 C3 #5 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028
H13 #31 N2 #7 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028
H14 #32 P1 #1 2.844 1.477 2.291 -0.814 0.000 4.087 0.039
H14 #32 C5 #8 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028
H14 #32 P1B #12 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039
H14 #32 N1B #15 2.854 0.257 0.538 -0.282 0.000 3.667 0.028
H14 #32 C2B #18 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H15 #33 P1 #1 3.601 0.009 0.188 -0.179 0.000 4.087 0.039
H15 #33 C1 #2 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H15 #33 C5 #8 2.666 0.513 0.904 -0.391 0.000 3.599 0.028
H15 #33 N1B #15 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028
H15 #33 H10 #28 2.316 0.194 0.411 -0.217 0.000 2.970 0.022
H16 #34 C4 #6 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H16 #34 P1B #12 3.040 0.678 1.210 -0.531 0.000 4.087 0.039
H16 #34 N1B #15 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028
H16 #34 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H16 #34 C2B #18 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H17 #35 C3 #5 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H17 #35 C4 #6 2.550 0.868 1.388 -0.520 0.000 3.599 0.028
H17 #35 P1B #12 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039
H17 #35 N1B #15 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028
H17 #35 C2B #18 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H17 #35 H6 #24 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H17 #35 H8 #26 2.316 0.194 0.410 -0.216 0.000 2.970 0.022
H18 #36 P1 #1 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039
H18 #36 N2 #7 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028
H18 #36 P1B #12 3.380 0.123 0.392 -0.269 0.000 4.087 0.039
H18 #36 C6B #16 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H18 #36 C2B #18 2.668 0.508 0.898 -0.390 0.000 3.599 0.028
H18 #36 H14 #32 2.474 0.057 0.198 -0.141 0.000 2.970 0.022
H18 #36 H15 #33 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H19 #37 P1 #1 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039
H19 #37 C1 #2 3.024 0.060 0.234 -0.174 0.000 3.599 0.028
H19 #37 N1 #4 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028
H19 #37 N2 #7 2.910 0.189 0.437 -0.248 0.000 3.667 0.028
H19 #37 C5 #8 2.949 0.106 0.311 -0.205 0.000 3.599 0.028
H19 #37 P1B #12 2.757 2.029 3.018 -0.990 0.000 4.087 0.039
H19 #37 C6B #16 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028
H19 #37 C2B #18 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H19 #37 H2 #20 2.269 0.261 0.508 -0.247 0.000 2.970 0.022
H19 #37 H10 #28 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H19 #37 H14 #32 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H19 #37 H15 #33 2.442 0.077 0.231 -0.154 0.000 2.970 0.022
H20 #38 N2B #10 2.942 0.157 0.389 -0.232 0.000 3.667 0.028
H20 #38 C5B #13 2.923 0.127 0.343 -0.217 0.000 3.599 0.028
H20 #38 N1B #15 2.940 0.159 0.391 -0.233 0.000 3.667 0.028
H20 #38 C1B #17 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H20 #38 C2B #18 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H20 #38 H16 #34 2.315 0.195 0.413 -0.217 0.000 2.970 0.022
H21 #39 N2B #10 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028
H21 #39 C3B #14 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028
H21 #39 N1B #15 3.002 0.107 0.310 -0.203 0.000 3.667 0.028
H21 #39 C2B #18 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H22 #40 N2B #10 3.009 0.102 0.302 -0.200 0.000 3.667 0.028
H22 #40 C5B #13 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028
H22 #40 N1B #15 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028
H23 #41 N2B #10 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H23 #41 P1B #12 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039
H23 #41 N1B #15 3.405 -0.019 0.070 -0.090 0.000 3.667 0.028
H23 #41 H16 #34 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H23 #41 H17 #35 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H24 #42 P1 #1 3.015 0.754 1.315 -0.561 0.000 4.087 0.039
H24 #42 N1 #4 3.251 0.002 0.124 -0.122 0.000 3.667 0.028
H24 #42 C3 #5 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H24 #42 C4 #6 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H24 #42 N2B #10 2.912 0.187 0.434 -0.247 0.000 3.667 0.028
H24 #42 P1B #12 3.604 0.008 0.186 -0.178 0.000 4.087 0.039
H24 #42 C3B #14 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028
H24 #42 N1B #15 2.839 0.277 0.568 -0.291 0.000 3.667 0.028
H24 #42 H6 #24 2.269 0.261 0.508 -0.247 0.000 2.970 0.022
H24 #42 H16 #34 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H24 #42 H17 #35 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H25 #43 P1 #1 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039
H25 #43 N2 #7 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028
H25 #43 C4B #11 2.830 0.221 0.488 -0.267 0.000 3.599 0.028
H25 #43 P1B #12 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039
H25 #43 C5B #13 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H25 #43 C3B #14 2.569 0.800 1.296 -0.496 0.000 3.599 0.028
H25 #43 H14 #32 2.247 0.300 0.563 -0.263 0.000 2.970 0.022
H25 #43 H18 #36 2.606 0.008 0.109 -0.101 0.000 2.970 0.022
H25 #43 H23 #41 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H25 #43 H24 #42 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
H26 #44 N2B #10 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028
H26 #44 P1B #12 3.065 0.611 1.115 -0.505 0.000 4.087 0.039
H26 #44 C5B #13 2.914 0.134 0.355 -0.221 0.000 3.599 0.028
H26 #44 C3B #14 3.013 0.066 0.244 -0.178 0.000 3.599 0.028
H26 #44 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028
H26 #44 H16 #34 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H26 #44 H18 #36 2.849 -0.020 0.036 -0.057 0.000 2.970 0.022
H26 #44 H20 #38 2.327 0.180 0.389 -0.210 0.000 2.970 0.022
H26 #44 H23 #41 2.416 0.094 0.259 -0.165 0.000 2.970 0.022
H26 #44 H24 #42 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE 981051407
New Structure Name/Conformational Index: COMDIR
RING 1 HAS 3 SUBRINGS
SUBRING 1 has 2 PI electrons
SUBRING 2 has 0 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR BR2 #2 BR O1 #3 O=CR O2 #4 O=CR
C1 #5 C=OR C2 #6 C=C C3 #7 C=C C4 #8 C=OR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 C=C
C9 #13 C=C C10 #14 CR C11 #15 CR H2 #16 HC
H7 #17 HC H10 #18 HC H5 #19 HC H8 #20 HC
H9 #21 HC H11 #22 HC H11_ #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 BR2 #2 13 O1 #3 7 O2 #4 7
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 3
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 2
C9 #13 2 C10 #14 1 C11 #15 1 H2 #16 5
H7 #17 5 H10 #18 5 H5 #19 5 H8 #20 5
H9 #21 5 H11 #22 5 H11_ #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000
H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.000
H9 #21 0.000 H11 #22 0.000 H11_ #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.110 BR2 #2 -0.230 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.495 C2 #6 -0.136 C3 #7 0.124 C4 #8 0.495
C5 #9 0.061 C6 #10 0.291 C7 #11 0.138 C8 #12 -0.288
C9 #13 -0.288 C10 #14 0.138 C11 #15 0.000 H2 #16 0.150
H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.150
H9 #21 0.150 H11 #22 0.000 H11_ #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.29231
Bond Stretching 3.38117
Angle Bending 34.24153
Out-of-Plane Bending 0.04458
Stretch-Bend -0.91704
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.61663
Total Torsion -0.61663
Nonbonded
vdW Repulsion 53.24639
vdW Attraction -32.29845
Net vdW 20.94794
Electrostatic -10.78923
RMS gradient = 2.68E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C3 #7 13 2 0 1.873 1.854 0.019 0.084 3.413
BR2 #2 C6 #10 13 1 0 1.971 1.949 0.022 0.085 2.529
O1 #3 C1 #5 7 3 0 1.231 1.222 0.009 0.069 12.950
O2 #4 C4 #8 7 3 0 1.232 1.222 0.010 0.086 12.950
C1 #5 C2 #6 3 2 1 1.472 1.468 0.004 0.007 4.565
C1 #5 C6 #10 3 1 0 1.514 1.492 0.022 0.141 4.190
C2 #6 C3 #7 2 2 0 1.335 1.333 0.002 0.002 9.505
C2 #6 H2 #16 2 5 0 1.085 1.083 0.002 0.002 5.170
C3 #7 C4 #8 2 3 1 1.490 1.468 0.022 0.157 4.565
C4 #8 C5 #9 3 1 0 1.510 1.492 0.018 0.099 4.190
C5 #9 C6 #10 1 1 0 1.545 1.508 0.037 0.392 4.258
C5 #9 C10 #14 1 1 0 1.554 1.508 0.046 0.580 4.258
C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766
C6 #10 C7 #11 1 1 0 1.551 1.508 0.043 0.516 4.258
C7 #11 C8 #12 1 2 0 1.517 1.482 0.035 0.376 4.539
C7 #11 C11 #15 1 1 0 1.537 1.508 0.029 0.243 4.258
C7 #11 H7 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766
C8 #12 C9 #13 2 2 0 1.341 1.333 0.008 0.040 9.505
C8 #12 H8 #20 2 5 0 1.081 1.083 -0.002 0.001 5.170
C9 #13 C10 #14 2 1 0 1.513 1.482 0.031 0.301 4.539
C9 #13 H9 #21 2 5 0 1.081 1.083 -0.002 0.001 5.170
C10 #14 C11 #15 1 1 0 1.533 1.508 0.025 0.176 4.258
C10 #14 H10 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C11 #15 H11 #22 1 5 0 1.098 1.093 0.005 0.009 4.766
C11 #15 H11_ #23 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3812
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #5 C2 7 3 2 1 117.836 122.623 -4.787 0.486 0.936
O1 C1 #5 C6 7 3 1 0 122.950 124.410 -1.460 0.044 0.938
C2 C1 #5 C6 2 3 1 1 119.195 116.853 2.342 0.131 1.106
C1 C2 #6 C3 3 2 2 1 123.084 111.297 11.787 1.523 0.545
C1 C2 #6 H2 3 2 5 1 115.023 117.291 -2.268 0.056 0.487
C3 C2 #6 H2 2 2 5 0 121.865 121.004 0.861 0.009 0.535
BR1 C3 #7 C2 13 2 2 0 120.380 122.717 -2.337 0.105 0.867
BR1 C3 #7 C4 13 2 3 1 117.832 116.643 1.189 0.029 0.946
C2 C3 #7 C4 2 2 3 1 121.768 111.297 10.471 1.214 0.545
O2 C4 #8 C3 7 3 2 1 120.774 122.623 -1.849 0.071 0.936
O2 C4 #8 C5 7 3 1 0 119.707 124.410 -4.703 0.470 0.938
C3 C4 #8 C5 2 3 1 1 119.498 116.853 2.645 0.166 1.106
C4 C5 #9 C6 3 1 1 0 117.101 107.517 9.584 1.460 0.777
C4 C5 #9 C10 3 1 1 0 111.329 107.517 3.812 0.241 0.777
C4 C5 #9 H5 3 1 5 0 106.036 108.385 -2.349 0.080 0.650
C6 C5 #9 C10 1 1 1 0 102.485 109.608 -7.123 0.994 0.851
C6 C5 #9 H5 1 1 5 0 111.194 110.549 0.645 0.006 0.636
C10 C5 #9 H5 1 1 5 0 108.530 110.549 -2.019 0.058 0.636
BR2 C6 #10 C1 13 1 3 0 104.432 103.645 0.787 0.015 1.147
BR2 C6 #10 C5 13 1 1 0 109.750 106.820 2.930 0.199 1.078
BR2 C6 #10 C7 13 1 1 0 109.907 106.820 3.087 0.220 1.078
C1 C6 #10 C5 3 1 1 0 117.111 107.517 9.594 1.463 0.777
C1 C6 #10 C7 3 1 1 0 112.474 107.517 4.957 0.404 0.777
C5 C6 #10 C7 1 1 1 0 103.181 109.608 -6.427 0.805 0.851
C6 C7 #11 C8 1 1 2 0 107.890 109.445 -1.555 0.039 0.736
C6 C7 #11 C11 1 1 1 0 101.865 109.608 -7.743 1.179 0.851
C6 C7 #11 H7 1 1 5 0 117.555 110.549 7.006 0.651 0.636
C8 C7 #11 C11 2 1 1 0 97.703 109.445 -11.742 2.407 0.736
C8 C7 #11 H7 2 1 5 0 114.590 110.292 4.298 0.248 0.632
C11 C7 #11 H7 1 1 5 0 114.781 110.549 4.232 0.242 0.636
C7 C8 #12 C9 1 2 2 0 107.120 122.141 -15.021 3.672 0.672
C7 C8 #12 H8 1 2 5 0 125.703 120.108 5.595 0.294 0.446
C9 C8 #12 H8 2 2 5 0 127.127 121.004 6.123 0.421 0.535
C8 C9 #13 C10 2 2 1 0 107.275 122.141 -14.866 3.594 0.672
C8 C9 #13 H9 2 2 5 0 127.043 121.004 6.039 0.410 0.535
C10 C9 #13 H9 1 2 5 0 125.679 120.108 5.571 0.292 0.446
C5 C10 #14 C9 1 1 2 0 109.744 109.445 0.299 0.001 0.736
C5 C10 #14 C11 1 1 1 0 100.710 109.608 -8.898 1.569 0.851
C5 C10 #14 H10 1 1 5 0 116.209 110.549 5.660 0.429 0.636
C9 C10 #14 C11 2 1 1 0 98.294 109.445 -11.151 2.162 0.736
C9 C10 #14 H10 2 1 5 0 114.709 110.292 4.417 0.262 0.632
C11 C10 #14 H10 1 1 5 0 114.954 110.549 4.405 0.262 0.636
C7 C11 #15 C10 1 1 1 0 93.561 109.608 -16.047 5.342 0.851
C7 C11 #15 H11 1 1 5 0 113.415 110.549 2.866 0.112 0.636
C7 C11 #15 H11_ 1 1 5 0 114.186 110.549 3.637 0.180 0.636
C10 C11 #15 H11 1 1 5 0 113.495 110.549 2.946 0.119 0.636
C10 C11 #15 H11_ 1 1 5 0 113.298 110.549 2.749 0.103 0.636
H11 C11 #15 H11_ 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 34.2415
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #5 C2 7 3 2 1 117.836 -4.787 0.009 -0.083 0.794
C2 C1 #5 O1 2 3 7 1 117.836 -4.787 0.004 -0.012 0.214
O1 C1 #5 C6 7 3 1 0 122.950 -1.460 0.009 -0.027 0.856
C6 C1 #5 O1 1 3 7 0 122.950 -1.460 0.022 -0.012 0.154
C2 C1 #5 C6 2 3 1 2 119.195 2.342 0.004 0.011 0.409
C6 C1 #5 C2 1 3 2 2 119.195 2.342 0.022 0.032 0.246
C1 C2 #6 C3 3 2 2 2 123.084 11.787 0.004 0.015 0.112
C3 C2 #6 C1 2 2 3 2 123.084 11.787 0.002 0.009 0.155
C1 C2 #6 H2 3 2 5 1 115.023 -2.268 0.004 -0.007 0.264
H2 C2 #6 C1 5 2 3 1 115.023 -2.268 0.002 -0.002 0.156
C3 C2 #6 H2 2 2 5 0 121.865 0.861 0.002 0.001 0.207
H2 C2 #6 C3 5 2 2 0 121.865 0.861 0.002 0.001 0.157
BR1 C3 #7 C2 13 2 2 0 120.380 -2.337 0.019 -0.055 0.500
C2 C3 #7 BR1 2 2 13 0 120.380 -2.337 0.002 -0.003 0.300
BR1 C3 #7 C4 13 2 3 1 117.832 1.189 0.019 0.028 0.500
C4 C3 #7 BR1 3 2 13 1 117.832 1.189 0.022 0.020 0.300
C2 C3 #7 C4 2 2 3 2 121.768 10.471 0.002 0.008 0.155
C4 C3 #7 C2 3 2 2 2 121.768 10.471 0.022 0.066 0.112
O2 C4 #8 C3 7 3 2 1 120.774 -1.849 0.010 -0.036 0.794
C3 C4 #8 O2 2 3 7 1 120.774 -1.849 0.022 -0.022 0.214
O2 C4 #8 C5 7 3 1 0 119.707 -4.703 0.010 -0.098 0.856
C5 C4 #8 O2 1 3 7 0 119.707 -4.703 0.018 -0.034 0.154
C3 C4 #8 C5 2 3 1 2 119.498 2.645 0.022 0.061 0.409
C5 C4 #8 C3 1 3 2 2 119.498 2.645 0.018 0.030 0.246
C4 C5 #9 C6 3 1 1 0 117.101 9.584 0.018 0.041 0.092
C6 C5 #9 C4 1 1 3 0 117.101 9.584 0.037 0.189 0.211
C4 C5 #9 C10 3 1 1 0 111.329 3.812 0.018 0.016 0.092
C10 C5 #9 C4 1 1 3 0 111.329 3.812 0.046 0.092 0.211
C4 C5 #9 H5 3 1 5 0 106.036 -2.349 0.018 -0.017 0.157
H5 C5 #9 C4 5 1 3 0 106.036 -2.349 0.005 -0.004 0.115
C6 C5 #9 C10 1 1 1 0 102.485 -7.123 0.037 -0.137 0.206
C10 C5 #9 C6 1 1 1 0 102.485 -7.123 0.046 -0.168 0.206
C6 C5 #9 H5 1 1 5 0 111.194 0.645 0.037 0.014 0.227
H5 C5 #9 C6 5 1 1 0 111.194 0.645 0.005 0.001 0.070
C10 C5 #9 H5 1 1 5 0 108.530 -2.019 0.046 -0.052 0.227
H5 C5 #9 C10 5 1 1 0 108.530 -2.019 0.005 -0.002 0.070
BR2 C6 #10 C1 13 1 3 0 104.432 0.787 0.022 0.022 0.500
C1 C6 #10 BR2 3 1 13 0 104.432 0.787 0.022 0.013 0.300
BR2 C6 #10 C5 13 1 1 0 109.750 2.930 0.022 0.081 0.500
C5 C6 #10 BR2 1 1 13 0 109.750 2.930 0.037 0.082 0.300
BR2 C6 #10 C7 13 1 1 0 109.907 3.087 0.022 0.085 0.500
C7 C6 #10 BR2 1 1 13 0 109.907 3.087 0.043 0.100 0.300
C1 C6 #10 C5 3 1 1 0 117.111 9.594 0.022 0.049 0.092
C5 C6 #10 C1 1 1 3 0 117.111 9.594 0.037 0.189 0.211
C1 C6 #10 C7 3 1 1 0 112.474 4.957 0.022 0.025 0.092
C7 C6 #10 C1 1 1 3 0 112.474 4.957 0.043 0.112 0.211
C5 C6 #10 C7 1 1 1 0 103.181 -6.427 0.037 -0.123 0.206
C7 C6 #10 C5 1 1 1 0 103.181 -6.427 0.043 -0.142 0.206
C6 C7 #11 C8 1 1 2 0 107.890 -1.555 0.043 -0.023 0.136
C8 C7 #11 C6 2 1 1 0 107.890 -1.555 0.035 -0.027 0.197
C6 C7 #11 C11 1 1 1 0 101.865 -7.743 0.043 -0.171 0.206
C11 C7 #11 C6 1 1 1 0 101.865 -7.743 0.029 -0.116 0.206
C6 C7 #11 H7 1 1 5 0 117.555 7.006 0.043 0.171 0.227
H7 C7 #11 C6 5 1 1 0 117.555 7.006 -0.002 -0.002 0.070
C8 C7 #11 C11 2 1 1 0 97.703 -11.742 0.035 -0.204 0.197
C11 C7 #11 C8 1 1 2 0 97.703 -11.742 0.029 -0.116 0.136
C8 C7 #11 H7 2 1 5 0 114.590 4.298 0.035 0.089 0.234
H7 C7 #11 C8 5 1 2 0 114.590 4.298 -0.002 -0.002 0.088
C11 C7 #11 H7 1 1 5 0 114.781 4.232 0.029 0.070 0.227
H7 C7 #11 C11 5 1 1 0 114.781 4.232 -0.002 -0.001 0.070
C7 C8 #12 C9 1 2 2 0 107.120 -15.021 0.035 -0.269 0.203
C9 C8 #12 C7 2 2 1 0 107.120 -15.021 0.008 -0.060 0.207
C7 C8 #12 H8 1 2 5 0 125.703 5.595 0.035 0.106 0.215
H8 C8 #12 C7 5 2 1 0 125.703 5.595 -0.002 -0.003 0.128
C9 C8 #12 H8 2 2 5 0 127.127 6.123 0.008 0.024 0.207
H8 C8 #12 C9 5 2 2 0 127.127 6.123 -0.002 -0.004 0.157
C8 C9 #13 C10 2 2 1 0 107.275 -14.866 0.008 -0.059 0.207
C10 C9 #13 C8 1 2 2 0 107.275 -14.866 0.031 -0.237 0.203
C8 C9 #13 H9 2 2 5 0 127.043 6.039 0.008 0.024 0.207
H9 C9 #13 C8 5 2 2 0 127.043 6.039 -0.002 -0.004 0.157
C10 C9 #13 H9 1 2 5 0 125.679 5.571 0.031 0.094 0.215
H9 C9 #13 C10 5 2 1 0 125.679 5.571 -0.002 -0.003 0.128
C5 C10 #14 C9 1 1 2 0 109.744 0.299 0.046 0.005 0.136
C9 C10 #14 C5 2 1 1 0 109.744 0.299 0.031 0.005 0.197
C5 C10 #14 C11 1 1 1 0 100.710 -8.898 0.046 -0.210 0.206
C11 C10 #14 C5 1 1 1 0 100.710 -8.898 0.025 -0.113 0.206
C5 C10 #14 H10 1 1 5 0 116.209 5.660 0.046 0.147 0.227
H10 C10 #14 C5 5 1 1 0 116.209 5.660 -0.002 -0.002 0.070
C9 C10 #14 C11 2 1 1 0 98.294 -11.151 0.031 -0.173 0.197
C11 C10 #14 C9 1 1 2 0 98.294 -11.151 0.025 -0.094 0.136
C9 C10 #14 H10 2 1 5 0 114.709 4.417 0.031 0.081 0.234
H10 C10 #14 C9 5 1 2 0 114.709 4.417 -0.002 -0.002 0.088
C11 C10 #14 H10 1 1 5 0 114.954 4.405 0.025 0.062 0.227
H10 C10 #14 C11 5 1 1 0 114.954 4.405 -0.002 -0.001 0.070
C7 C11 #15 C10 1 1 1 0 93.561 -16.047 0.029 -0.241 0.206
C10 C11 #15 C7 1 1 1 0 93.561 -16.047 0.025 -0.204 0.206
C7 C11 #15 H11 1 1 5 0 113.415 2.866 0.029 0.047 0.227
H11 C11 #15 C7 5 1 1 0 113.415 2.866 0.005 0.003 0.070
C7 C11 #15 H11_ 1 1 5 0 114.186 3.637 0.029 0.060 0.227
H11_ C11 #15 C7 5 1 1 0 114.186 3.637 0.002 0.001 0.070
C10 C11 #15 H11 1 1 5 0 113.495 2.946 0.025 0.041 0.227
H11 C11 #15 C10 5 1 1 0 113.495 2.946 0.005 0.003 0.070
C10 C11 #15 H11_ 1 1 5 0 113.298 2.749 0.025 0.038 0.227
H11_ C11 #15 C10 5 1 1 0 113.298 2.749 0.002 0.001 0.070
H11 C11 #15 H11_ 5 1 5 0 108.450 -0.386 0.005 -0.001 0.115
H11_ C11 #15 H11 5 1 5 0 108.450 -0.386 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9170
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 C6 #10 7 3 2 1 -1.325 0.005 0.138
O1 C1 C6 C2 #6 7 3 1 2 1.396 0.006 0.138
C2 C1 C6 O1 #3 2 3 1 7 -1.342 0.005 0.138
C1 C2 C3 H2 #16 3 2 2 5 -1.697 0.001 0.012
C1 C2 H2 C3 #7 3 2 5 2 1.569 0.001 0.012
C3 C2 H2 C1 #5 2 2 5 3 -1.674 0.001 0.012
BR1 C3 C2 C4 #8 13 2 2 3 -1.396 0.001 0.020
BR1 C3 C4 C2 #6 13 2 3 2 1.362 0.001 0.020
C2 C3 C4 BR1 #1 2 2 3 13 -1.417 0.001 0.020
O2 C4 C3 C5 #9 7 3 2 1 1.446 0.006 0.138
O2 C4 C5 C3 #7 7 3 1 2 -1.431 0.006 0.138
C3 C4 C5 O2 #4 2 3 1 7 1.428 0.006 0.138
C7 C8 C9 H8 #20 1 2 2 5 1.977 0.001 0.013
C7 C8 H8 C9 #13 1 2 5 2 -2.327 0.002 0.013
C9 C8 H8 C7 #11 2 2 5 1 2.370 0.002 0.013
C8 C9 C10 H9 #21 2 2 1 5 0.508 0.000 0.013
C8 C9 H9 C10 #14 2 2 5 1 -0.608 0.000 0.013
C10 C9 H9 C8 #12 1 2 5 2 0.597 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0446
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C3 #7 C2 #6 C1 13 2 2 3 0 178.498 0.008 0.000 12.000 0.000
BR1 C3 #7 C2 #6 H2 13 2 2 5 0 0.497 0.001 0.000 12.000 0.000
BR1 C3 #7 C4 #8 O2 13 2 3 7 1 -8.766 0.058 0.000 2.500 0.000
BR1 C3 #7 C4 #8 C5 13 2 3 1 1 169.572 0.082 0.000 2.500 0.000
BR2 C6 #10 C1 #5 O1 13 1 3 7 0 -69.927 0.379 0.000 0.400 0.400
BR2 C6 #10 C1 #5 C2 13 1 3 2 2 108.474 0.769 0.000 0.500 0.350
BR2 C6 #10 C5 #9 C4 13 1 1 3 0 -116.940 0.298 0.000 0.000 0.300
BR2 C6 #10 C5 #9 C10 13 1 1 1 0 120.933 0.300 0.000 0.000 0.300
BR2 C6 #10 C5 #9 H5 13 1 1 5 0 5.150 0.295 0.000 0.000 0.300
BR2 C6 #10 C7 #11 C8 13 1 1 2 0 173.603 0.008 0.000 0.000 0.300
BR2 C6 #10 C7 #11 C11 13 1 1 1 0 -84.173 0.105 0.000 0.000 0.300
BR2 C6 #10 C7 #11 H7 13 1 1 5 0 42.178 0.061 0.000 0.000 0.300
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -168.759 0.079 0.362 1.978 0.000
O1 C1 #5 C2 #6 H2 7 3 2 5 1 9.368 0.054 0.000 2.046 0.000
O1 C1 #5 C6 #10 C5 7 3 1 1 0 168.488 0.042 0.825 0.139 0.325
O1 C1 #5 C6 #10 C7 7 3 1 1 0 49.213 0.787 0.825 0.139 0.325
O2 C4 #8 C3 #7 C2 7 3 2 2 1 169.631 0.067 0.362 1.978 0.000
O2 C4 #8 C5 #9 C6 7 3 1 1 0 -171.264 0.025 0.825 0.139 0.325
O2 C4 #8 C5 #9 C10 7 3 1 1 0 -53.843 0.755 0.825 0.139 0.325
O2 C4 #8 C5 #9 H5 7 3 1 5 0 64.010 -0.660 0.659 -1.407 0.308
C1 C2 #6 C3 #7 C4 3 2 2 3 0 0.141 0.000 0.000 12.000 0.000
C1 C6 #10 C5 #9 C4 3 1 1 3 0 1.831 -0.694 0.443 0.000 -1.140
C1 C6 #10 C5 #9 C10 3 1 1 1 0 -120.296 0.043 0.066 -0.156 0.143
C1 C6 #10 C5 #9 H5 3 1 1 5 0 123.921 -0.017 -0.256 0.058 0.000
C1 C6 #10 C7 #11 C8 3 1 1 2 0 57.712 0.001 0.000 0.000 0.300
C1 C6 #10 C7 #11 C11 3 1 1 1 0 159.936 0.020 0.066 -0.156 0.143
C1 C6 #10 C7 #11 H7 3 1 1 5 0 -73.713 -0.110 -0.256 0.058 0.000
C2 C1 #5 C6 #10 C5 2 3 1 1 2 -13.111 0.336 0.000 0.500 0.350
C2 C1 #5 C6 #10 C7 2 3 1 1 2 -132.387 0.587 0.000 0.500 0.350
C2 C3 #7 C4 #8 C5 2 2 3 1 1 -12.031 -0.694 -0.325 1.553 -0.487
C3 C2 #6 C1 #5 C6 2 2 3 1 1 12.759 -0.680 -0.325 1.553 -0.487
C3 C4 #8 C5 #9 C6 2 3 1 1 2 10.380 0.341 0.000 0.500 0.350
C3 C4 #8 C5 #9 C10 2 3 1 1 2 127.801 0.648 0.000 0.500 0.350
C3 C4 #8 C5 #9 H5 2 3 1 5 2 -114.346 0.112 0.000 0.000 0.115
C4 C3 #7 C2 #6 H2 3 2 2 5 0 -177.861 0.017 0.000 12.000 0.000
C4 C5 #9 C6 #10 C7 3 1 1 1 0 125.953 0.051 0.066 -0.156 0.143
C4 C5 #9 C10 #14 C9 3 1 1 2 0 -62.347 0.001 0.000 0.000 0.300
C4 C5 #9 C10 #14 C11 3 1 1 1 0 -165.283 0.011 0.066 -0.156 0.143
C4 C5 #9 C10 #14 H10 3 1 1 5 0 69.850 -0.121 -0.256 0.058 0.000
C5 C6 #10 C7 #11 C8 1 1 1 2 0 -69.401 0.219 -0.295 0.438 0.584
C5 C6 #10 C7 #11 C11 1 1 1 1 5 32.823 0.452 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H7 1 1 1 5 0 159.174 0.012 0.639 -0.630 0.264
C5 C10 #14 C9 #13 C8 1 1 2 2 0 -70.013 -0.132 -0.494 0.274 -0.630
C5 C10 #14 C9 #13 H9 1 1 2 5 0 109.362 0.356 0.075 0.000 0.358
C5 C10 #14 C11 #15 C7 1 1 1 1 5 58.140 -0.282 0.144 -0.547 1.126
C5 C10 #14 C11 #15 H11 1 1 1 5 0 175.606 0.001 0.639 -0.630 0.264
C5 C10 #14 C11 #15 H11_ 1 1 1 5 0 -60.137 0.005 0.639 -0.630 0.264
C6 C1 #5 C2 #6 H2 1 3 2 5 1 -169.114 0.060 0.213 1.728 -0.042
C6 C5 #9 C10 #14 C9 1 1 1 2 0 63.623 0.144 -0.295 0.438 0.584
C6 C5 #9 C10 #14 C11 1 1 1 1 5 -39.314 0.207 0.144 -0.547 1.126
C6 C5 #9 C10 #14 H10 1 1 1 5 0 -164.180 0.008 0.639 -0.630 0.264
C6 C7 #11 C8 #12 C9 1 1 2 2 0 68.701 -0.131 -0.494 0.274 -0.630
C6 C7 #11 C8 #12 H8 1 1 2 5 0 -108.864 0.354 0.075 0.000 0.358
C6 C7 #11 C11 #15 C10 1 1 1 1 5 -55.784 -0.248 0.144 -0.547 1.126
C6 C7 #11 C11 #15 H11 1 1 1 5 0 -173.316 0.002 0.639 -0.630 0.264
C6 C7 #11 C11 #15 H11_ 1 1 1 5 0 61.756 -0.018 0.639 -0.630 0.264
C7 C6 #10 C5 #9 C10 1 1 1 1 5 3.827 1.256 0.144 -0.547 1.126
C7 C6 #10 C5 #9 H5 1 1 1 5 0 -111.956 -0.089 0.639 -0.630 0.264
C7 C8 #12 C9 #13 C10 1 2 2 1 5 1.270 0.006 0.000 12.000 0.000
C7 C8 #12 C9 #13 H9 1 2 2 5 0 -178.093 0.013 0.000 12.000 0.000
C7 C11 #15 C10 #14 C9 1 1 1 2 5 -53.884 -0.325 0.200 -0.800 1.500
C7 C11 #15 C10 #14 H10 1 1 1 5 0 -176.144 0.001 0.639 -0.630 0.264
C8 C7 #11 C11 #15 C10 2 1 1 1 5 54.409 -0.339 0.200 -0.800 1.500
C8 C7 #11 C11 #15 H11 2 1 1 5 0 -63.123 -0.093 0.321 -0.411 0.144
C8 C7 #11 C11 #15 H11_ 2 1 1 5 0 171.948 0.000 0.321 -0.411 0.144
C8 C9 #13 C10 #14 C11 2 2 1 1 5 34.575 -0.248 0.000 0.000 -0.650
C8 C9 #13 C10 #14 H10 2 2 1 5 0 157.013 -0.214 0.501 -0.410 -0.535
C9 C8 #12 C7 #11 C11 2 2 1 1 5 -36.468 -0.217 0.000 0.000 -0.650
C9 C8 #12 C7 #11 H7 2 2 1 5 0 -158.275 -0.194 0.501 -0.410 -0.535
C9 C10 #14 C5 #9 H5 2 1 1 5 0 -178.684 0.000 0.321 -0.411 0.144
C9 C10 #14 C11 #15 H11 2 1 1 5 0 63.581 -0.096 0.321 -0.411 0.144
C9 C10 #14 C11 #15 H11_ 2 1 1 5 0 -172.161 0.000 0.321 -0.411 0.144
C10 C9 #13 C8 #12 H8 1 2 2 5 0 178.790 0.005 0.000 12.000 0.000
C10 C11 #15 C7 #11 H7 1 1 1 5 0 176.073 0.001 0.639 -0.630 0.264
C11 C7 #11 C8 #12 H8 1 1 2 5 0 145.967 0.223 0.075 0.000 0.358
C11 C10 #14 C5 #9 H5 1 1 1 5 0 78.380 -0.164 0.639 -0.630 0.264
C11 C10 #14 C9 #13 H9 1 1 2 5 0 -146.051 0.222 0.075 0.000 0.358
H7 C7 #11 C8 #12 H8 5 1 2 5 0 24.160 -0.403 -0.523 -0.228 0.208
H7 C7 #11 C11 #15 H11 5 1 1 5 0 58.541 -0.792 0.284 -1.386 0.314
H7 C7 #11 C11 #15 H11_ 5 1 1 5 0 -66.388 -0.956 0.284 -1.386 0.314
H10 C10 #14 C5 #9 H5 5 1 1 5 0 -46.486 -0.451 0.284 -1.386 0.314
H10 C10 #14 C9 #13 H9 5 1 2 5 0 -23.612 -0.400 -0.523 -0.228 0.208
H10 C10 #14 C11 #15 H11 5 1 1 5 0 -58.679 -0.795 0.284 -1.386 0.314
H10 C10 #14 C11 #15 H11_ 5 1 1 5 0 65.579 -0.942 0.284 -1.386 0.314
H8 C8 #12 C9 #13 H9 5 2 2 5 0 -0.573 0.001 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.6166
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
10.159 20.948 53.246 -32.298 -10.789 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 BR2 #2 3.242 0.691 1.797 -1.106 9.918 4.013 0.138
O2 #4 BR1 #1 3.061 1.717 3.318 -1.601 5.020 4.013 0.138
C1 #5 BR1 #1 4.200 -0.157 0.146 -0.302 -3.188 4.175 0.157
C1 #5 O2 #4 4.145 -0.052 0.020 -0.071 -22.318 3.776 0.066
C2 #6 BR2 #2 3.777 0.016 0.729 -0.713 2.029 4.265 0.162
C2 #6 O2 #4 3.570 -0.029 0.194 -0.223 5.318 3.916 0.061
C3 #7 BR2 #2 4.256 -0.162 0.166 -0.328 -2.207 4.265 0.162
C3 #7 O1 #3 3.540 -0.020 0.215 -0.235 -4.920 3.916 0.061
C4 #8 BR2 #2 3.989 -0.144 0.280 -0.423 -7.014 4.175 0.157
C4 #8 O1 #3 4.139 -0.052 0.020 -0.072 -22.349 3.776 0.066
C4 #8 C1 #5 2.924 1.392 2.396 -1.004 20.489 3.984 0.068
C5 #9 BR1 #1 4.291 -0.149 0.103 -0.253 -0.385 4.157 0.156
C5 #9 O1 #3 3.752 -0.067 0.065 -0.132 -2.277 3.747 0.067
C5 #9 C2 #6 2.954 1.587 2.653 -1.066 -0.686 4.075 0.067
C6 #10 BR1 #1 4.829 -0.094 0.022 -0.116 -2.179 4.157 0.156
C6 #10 O2 #4 3.732 -0.067 0.070 -0.137 -10.924 3.747 0.067
C6 #10 C3 #7 2.959 1.552 2.605 -1.054 2.996 4.075 0.067
C7 #11 O1 #3 2.982 0.431 1.016 -0.585 -6.470 3.747 0.067
C7 #11 C2 #6 3.764 -0.043 0.180 -0.223 -1.224 4.075 0.067
C7 #11 C3 #7 4.161 -0.065 0.051 -0.116 1.356 4.075 0.067
C7 #11 C4 #8 3.628 -0.037 0.204 -0.240 4.628 3.961 0.068
C8 #12 BR2 #2 4.250 -0.162 0.169 -0.331 3.839 4.265 0.162
C8 #12 O1 #3 3.352 0.075 0.410 -0.335 16.034 3.916 0.061
C8 #12 O2 #4 4.403 -0.043 0.013 -0.056 12.249 3.916 0.061
C8 #12 C1 #5 2.936 1.810 2.960 -1.149 -11.888 4.095 0.067
C8 #12 C2 #6 3.804 -0.027 0.229 -0.256 3.367 4.193 0.068
C8 #12 C3 #7 4.077 -0.066 0.097 -0.163 -2.885 4.193 0.068
C8 #12 C4 #8 3.624 0.008 0.305 -0.297 -12.883 4.095 0.067
C8 #12 C5 #9 2.904 1.931 3.119 -1.188 -1.482 4.075 0.067
C9 #13 BR2 #2 4.694 -0.126 0.047 -0.172 4.640 4.265 0.162
C9 #13 O1 #3 4.256 -0.050 0.021 -0.070 12.669 3.916 0.061
C9 #13 O2 #4 3.458 0.011 0.285 -0.274 15.552 3.916 0.061
C9 #13 C1 #5 3.506 0.082 0.450 -0.367 -13.310 4.095 0.067
C9 #13 C2 #6 3.987 -0.060 0.128 -0.188 3.215 4.193 0.068
C9 #13 C3 #7 3.804 -0.027 0.229 -0.256 -3.089 4.193 0.068
C9 #13 C4 #8 2.997 1.421 2.429 -1.008 -11.651 4.095 0.067
C9 #13 C6 #10 2.855 2.333 3.657 -1.325 -7.191 4.075 0.067
C10 #14 BR2 #2 3.889 -0.120 0.361 -0.481 -2.010 4.157 0.156
C10 #14 O2 #4 2.937 0.552 1.198 -0.646 -6.568 3.747 0.067
C10 #14 C1 #5 3.576 -0.021 0.243 -0.264 4.695 3.961 0.068
C10 #14 C2 #6 4.097 -0.066 0.062 -0.128 -1.501 4.075 0.067
C10 #14 C3 #7 3.738 -0.037 0.196 -0.234 1.130 4.075 0.067
C11 #15 BR2 #2 3.402 0.608 1.754 -1.146 0.000 4.157 0.156
C11 #15 C1 #5 3.762 -0.060 0.130 -0.190 0.000 3.961 0.068
C11 #15 C4 #8 3.748 -0.058 0.136 -0.194 0.000 3.961 0.068
H2 #16 BR1 #1 2.938 0.804 1.490 -0.686 -1.375 3.900 0.055
H2 #16 O1 #3 2.514 0.419 0.824 -0.405 -8.305 3.280 0.036
H2 #16 C4 #8 3.470 -0.025 0.049 -0.074 5.250 3.633 0.027
H2 #16 C6 #10 3.521 -0.028 0.037 -0.065 3.044 3.599 0.028
H7 #17 BR2 #2 3.025 0.535 1.105 -0.570 0.000 3.900 0.055
H7 #17 O1 #3 3.029 -0.023 0.098 -0.121 0.000 3.280 0.036
H7 #17 C1 #5 3.012 0.081 0.267 -0.185 0.000 3.633 0.027
H7 #17 C5 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028
H7 #17 C9 #13 3.254 0.028 0.162 -0.133 0.000 3.793 0.025
H7 #17 C10 #14 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H10 #18 O2 #4 2.901 0.005 0.166 -0.161 0.000 3.280 0.036
H10 #18 C4 #8 2.944 0.129 0.344 -0.215 0.000 3.633 0.027
H10 #18 C6 #10 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028
H10 #18 C7 #11 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028
H10 #18 C8 #12 3.250 0.030 0.164 -0.134 0.000 3.793 0.025
H5 #19 BR2 #2 2.740 1.861 2.932 -1.071 0.000 3.900 0.055
H5 #19 O2 #4 2.673 0.153 0.426 -0.273 0.000 3.280 0.036
H5 #19 C1 #5 3.367 -0.019 0.072 -0.090 0.000 3.633 0.027
H5 #19 C2 #6 3.675 -0.024 0.037 -0.060 0.000 3.793 0.025
H5 #19 C3 #7 3.228 0.037 0.178 -0.140 0.000 3.793 0.025
H5 #19 C7 #11 3.124 0.020 0.161 -0.141 0.000 3.599 0.028
H5 #19 C8 #12 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025
H5 #19 C9 #13 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025
H5 #19 C11 #15 2.740 0.358 0.687 -0.329 0.000 3.599 0.028
H5 #19 H10 #18 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
H8 #20 O1 #3 3.391 -0.035 0.024 -0.058 -8.252 3.280 0.036
H8 #20 C1 #5 3.309 -0.013 0.088 -0.101 7.335 3.633 0.027
H8 #20 C5 #9 3.883 -0.024 0.010 -0.034 0.773 3.599 0.028
H8 #20 C6 #10 3.267 -0.011 0.094 -0.105 3.277 3.599 0.028
H8 #20 C10 #14 3.360 -0.021 0.067 -0.088 1.514 3.599 0.028
H8 #20 C11 #15 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H8 #20 H7 #17 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H9 #21 O2 #4 3.545 -0.030 0.013 -0.043 -7.897 3.280 0.036
H9 #21 C4 #8 3.376 -0.019 0.069 -0.089 7.191 3.633 0.027
H9 #21 C5 #9 3.299 -0.016 0.084 -0.099 0.680 3.599 0.028
H9 #21 C6 #10 3.826 -0.025 0.013 -0.038 3.739 3.599 0.028
H9 #21 C7 #11 3.361 -0.021 0.066 -0.088 1.514 3.599 0.028
H9 #21 C11 #15 3.298 -0.015 0.084 -0.099 0.000 3.599 0.028
H9 #21 H10 #18 2.630 0.002 0.097 -0.095 0.000 2.970 0.022
H9 #21 H8 #20 2.645 -0.001 0.091 -0.092 2.080 2.970 0.022
H11 #22 BR2 #2 4.384 -0.039 0.012 -0.051 0.000 3.900 0.055
H11 #22 C5 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028
H11 #22 C6 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H11 #22 C8 #12 2.578 1.184 1.778 -0.593 0.000 3.793 0.025
H11 #22 C9 #13 2.589 1.131 1.707 -0.577 0.000 3.793 0.025
H11 #22 H7 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H11 #22 H10 #18 2.620 0.004 0.102 -0.098 0.000 2.970 0.022
H11_ #23 BR2 #2 3.010 0.576 1.164 -0.588 0.000 3.900 0.055
H11_ #23 C5 #9 2.626 0.619 1.050 -0.431 0.000 3.599 0.028
H11_ #23 C6 #10 2.679 0.482 0.862 -0.380 0.000 3.599 0.028
H11_ #23 C8 #12 3.320 0.011 0.128 -0.117 0.000 3.793 0.025
H11_ #23 C9 #13 3.318 0.011 0.129 -0.118 0.000 3.793 0.025
H11_ #23 H7 #17 2.675 -0.006 0.080 -0.085 0.000 2.970 0.022
H11_ #23 H10 #18 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022
H11_ #23 H5 #19 2.543 0.026 0.145 -0.118 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI 981051407
New Structure Name/Conformational Index: COMKAQ
RING 1 HAS 2 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON O OR S 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR
C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R
C7 #9 CSP N1 #10 NSP H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1
C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20
C7 #9 4 N1 #10 42 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 N1 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.667 O1 #2 -0.570 O2 #3 -0.430 C2 #4 0.280
C3 #5 0.000 C4 #6 0.000 C5 #7 0.181 C6 #8 0.053
C7 #9 0.376 N1 #10 -0.557 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -7.61770
Bond Stretching 0.66427
Angle Bending 6.85889
Out-of-Plane Bending 0.00040
Stretch-Bend -0.41034
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 7.26129
Total Torsion 7.26129
Nonbonded
vdW Repulsion 15.51738
vdW Attraction -11.23131
Net vdW 4.28607
Electrostatic -26.27828
RMS gradient = 2.20E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 3 7 0 1.222 1.222 0.000 0.000 12.950
C1 #1 O2 #3 3 6 0 1.367 1.355 0.012 0.062 5.801
C1 #1 C6 #8 3 20 0 1.540 1.530 0.010 0.022 3.298
O2 #3 C2 #4 6 1 0 1.438 1.418 0.020 0.146 5.047
C2 #4 C3 #5 1 20 0 1.519 1.504 0.015 0.074 4.650
C2 #4 H1 #11 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #4 H2 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 C4 #6 20 20 0 1.547 1.526 0.021 0.112 3.663
C3 #5 C6 #8 20 20 0 1.535 1.526 0.009 0.023 3.663
C3 #5 H3 #13 20 5 0 1.095 1.093 0.002 0.001 4.852
C4 #6 C5 #7 20 20 0 1.546 1.526 0.020 0.098 3.663
C4 #6 H4 #14 20 5 0 1.094 1.093 0.001 0.001 4.852
C4 #6 H5 #15 20 5 0 1.097 1.093 0.004 0.006 4.852
C5 #7 C6 #8 20 20 0 1.543 1.526 0.017 0.071 3.663
C5 #7 C7 #9 20 4 0 1.445 1.436 0.009 0.028 5.178
C5 #7 H6 #16 20 5 0 1.099 1.093 0.006 0.015 4.852
C6 #8 H7 #17 20 5 0 1.097 1.093 0.004 0.005 4.852
C7 #9 N1 #10 4 42 0 1.159 1.160 -0.001 0.000 16.582
TOTAL BOND STRAIN ENERGY = 0.6643
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 123.018 124.425 -1.407 0.051 1.155
O1 C1 #1 C6 7 3 20 0 128.237 129.492 -1.255 0.025 0.713
O2 C1 #1 C6 6 3 20 0 108.745 113.581 -4.836 0.627 1.182
C1 O2 #3 C2 3 6 1 0 110.458 108.055 2.403 0.115 0.923
O2 C2 #4 C3 6 1 20 0 109.169 108.202 0.967 0.026 1.293
O2 C2 #4 H1 6 1 5 0 107.550 108.577 -1.027 0.018 0.781
O2 C2 #4 H2 6 1 5 0 108.892 108.577 0.315 0.002 0.781
C3 C2 #4 H1 20 1 5 0 111.144 111.000 0.144 0.000 0.706
C3 C2 #4 H2 20 1 5 0 111.677 111.000 0.677 0.007 0.706
H1 C2 #4 H2 5 1 5 0 108.296 108.836 -0.540 0.003 0.516
C2 C3 #5 C4 1 20 20 0 117.438 113.313 4.125 0.182 0.502
C2 C3 #5 C6 1 20 20 0 101.966 113.313 -11.347 1.529 0.502
C2 C3 #5 H3 1 20 5 0 115.766 114.057 1.709 0.026 0.417
C4 C3 #5 C6 20 20 20 4 88.269 90.294 -2.025 0.105 1.149
C4 C3 #5 H3 20 20 5 0 114.149 113.940 0.209 0.001 0.564
C6 C3 #5 H3 20 20 5 0 115.326 113.940 1.386 0.024 0.564
C3 C4 #6 C5 20 20 20 4 88.276 90.294 -2.018 0.104 1.149
C3 C4 #6 H4 20 20 5 0 114.895 113.940 0.955 0.011 0.564
C3 C4 #6 H5 20 20 5 0 114.347 113.940 0.407 0.002 0.564
C5 C4 #6 H4 20 20 5 0 114.905 113.940 0.965 0.011 0.564
C5 C4 #6 H5 20 20 5 0 115.145 113.940 1.205 0.018 0.564
H4 C4 #6 H5 5 20 5 0 108.397 109.107 -0.710 0.005 0.439
C4 C5 #7 C6 20 20 20 4 88.058 90.294 -2.236 0.128 1.149
C4 C5 #7 C7 20 20 4 0 115.677 115.312 0.365 0.003 0.920
C4 C5 #7 H6 20 20 5 0 111.308 113.940 -2.632 0.087 0.564
C6 C5 #7 C7 20 20 4 0 117.503 115.312 2.191 0.095 0.920
C6 C5 #7 H6 20 20 5 0 111.000 113.940 -2.940 0.109 0.564
C7 C5 #7 H6 4 20 5 0 111.367 115.078 -3.711 0.181 0.584
C1 C6 #8 C3 3 20 20 0 105.900 118.273 -12.373 3.095 0.849
C1 C6 #8 C5 3 20 20 0 120.976 118.273 2.703 0.133 0.849
C1 C6 #8 H7 3 20 5 0 111.275 112.989 -1.714 0.041 0.624
C3 C6 #8 C5 20 20 20 4 88.802 90.294 -1.492 0.057 1.149
C3 C6 #8 H7 20 20 5 0 114.027 113.940 0.087 0.000 0.564
C5 C6 #8 H7 20 20 5 0 113.549 113.940 -0.391 0.002 0.564
C5 C7 #9 N1 20 4 42 0 178.126 180.000 -1.874 0.036 0.469
TOTAL ANGLE STRAIN ENERGY = 6.8589
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 123.018 -1.407 0.000 0.001 0.578
O2 C1 #1 O1 6 3 7 0 123.018 -1.407 0.012 -0.021 0.494
O1 C1 #1 C6 7 3 20 0 128.237 -1.255 0.000 0.001 0.865
C6 C1 #1 O1 20 3 7 0 128.237 -1.255 0.010 0.006 -0.181
O2 C1 #1 C6 6 3 20 0 108.745 -4.836 0.012 -0.045 0.300
C6 C1 #1 O2 20 3 6 0 108.745 -4.836 0.010 -0.035 0.300
C1 O2 #3 C2 3 6 1 0 110.458 2.403 0.012 0.019 0.252
C2 O2 #3 C1 1 6 3 0 110.458 2.403 0.020 -0.019 -0.153
O2 C2 #4 C3 6 1 20 0 109.169 0.967 0.020 0.015 0.300
C3 C2 #4 O2 20 1 6 0 109.169 0.967 0.015 0.011 0.300
O2 C2 #4 H1 6 1 5 0 107.550 -1.027 0.020 -0.023 0.436
H1 C2 #4 O2 5 1 6 0 107.550 -1.027 0.002 0.000 0.013
O2 C2 #4 H2 6 1 5 0 108.892 0.315 0.020 0.007 0.436
H2 C2 #4 O2 5 1 6 0 108.892 0.315 0.001 0.000 0.013
C3 C2 #4 H1 20 1 5 0 111.144 0.144 0.015 0.002 0.327
H1 C2 #4 C3 5 1 20 0 111.144 0.144 0.002 0.000 0.069
C3 C2 #4 H2 20 1 5 0 111.677 0.677 0.015 0.008 0.327
H2 C2 #4 C3 5 1 20 0 111.677 0.677 0.001 0.000 0.069
H1 C2 #4 H2 5 1 5 0 108.296 -0.540 0.002 0.000 0.115
H2 C2 #4 H1 5 1 5 0 108.296 -0.540 0.001 0.000 0.115
C2 C3 #5 C4 1 20 20 0 117.438 4.125 0.015 0.028 0.179
C4 C3 #5 C2 20 20 1 0 117.438 4.125 0.021 0.001 0.004
C2 C3 #5 C6 1 20 20 0 101.966 -11.347 0.015 -0.077 0.179
C6 C3 #5 C2 20 20 1 0 101.966 -11.347 0.009 -0.001 0.004
C2 C3 #5 H3 1 20 5 0 115.766 1.709 0.015 0.019 0.290
H3 C3 #5 C2 5 20 1 0 115.766 1.709 0.002 0.001 0.098
C4 C3 #5 C6 20 20 20 4 88.269 -2.025 0.021 -0.030 0.283
C6 C3 #5 C4 20 20 20 4 88.269 -2.025 0.009 -0.014 0.283
C4 C3 #5 H3 20 20 5 0 114.149 0.209 0.021 0.001 0.079
H3 C3 #5 C4 5 20 20 0 114.149 0.209 0.002 0.000 0.101
C6 C3 #5 H3 20 20 5 0 115.326 1.386 0.009 0.003 0.079
H3 C3 #5 C6 5 20 20 0 115.326 1.386 0.002 0.001 0.101
C3 C4 #6 C5 20 20 20 4 88.276 -2.018 0.021 -0.030 0.283
C5 C4 #6 C3 20 20 20 4 88.276 -2.018 0.020 -0.028 0.283
C3 C4 #6 H4 20 20 5 0 114.895 0.955 0.021 0.004 0.079
H4 C4 #6 C3 5 20 20 0 114.895 0.955 0.001 0.000 0.101
C3 C4 #6 H5 20 20 5 0 114.347 0.407 0.021 0.002 0.079
H5 C4 #6 C3 5 20 20 0 114.347 0.407 0.004 0.000 0.101
C5 C4 #6 H4 20 20 5 0 114.905 0.965 0.020 0.004 0.079
H4 C4 #6 C5 5 20 20 0 114.905 0.965 0.001 0.000 0.101
C5 C4 #6 H5 20 20 5 0 115.145 1.205 0.020 0.005 0.079
H5 C4 #6 C5 5 20 20 0 115.145 1.205 0.004 0.001 0.101
H4 C4 #6 H5 5 20 5 0 108.397 -0.710 0.001 0.000 0.182
H5 C4 #6 H4 5 20 5 0 108.397 -0.710 0.004 -0.001 0.182
C4 C5 #7 C6 20 20 20 4 88.058 -2.236 0.020 -0.031 0.283
C6 C5 #7 C4 20 20 20 4 88.058 -2.236 0.017 -0.027 0.283
C4 C5 #7 C7 20 20 4 0 115.677 0.365 0.020 0.005 0.300
C7 C5 #7 C4 4 20 20 0 115.677 0.365 0.009 0.002 0.300
C4 C5 #7 H6 20 20 5 0 111.308 -2.632 0.020 -0.010 0.079
H6 C5 #7 C4 5 20 20 0 111.308 -2.632 0.006 -0.004 0.101
C6 C5 #7 C7 20 20 4 0 117.503 2.191 0.017 0.028 0.300
C7 C5 #7 C6 4 20 20 0 117.503 2.191 0.009 0.014 0.300
C6 C5 #7 H6 20 20 5 0 111.000 -2.940 0.017 -0.010 0.079
H6 C5 #7 C6 5 20 20 0 111.000 -2.940 0.006 -0.005 0.101
C7 C5 #7 H6 4 20 5 0 111.367 -3.711 0.009 -0.025 0.300
H6 C5 #7 C7 5 20 4 0 111.367 -3.711 0.006 -0.006 0.100
C1 C6 #8 C3 3 20 20 0 105.900 -12.373 0.010 -0.090 0.300
C3 C6 #8 C1 20 20 3 0 105.900 -12.373 0.009 -0.088 0.300
C1 C6 #8 C5 3 20 20 0 120.976 2.703 0.010 0.020 0.300
C5 C6 #8 C1 20 20 3 0 120.976 2.703 0.017 0.034 0.300
C1 C6 #8 H7 3 20 5 0 111.275 -1.714 0.010 0.002 -0.049
H7 C6 #8 C1 5 20 3 0 111.275 -1.714 0.004 -0.003 0.171
C3 C6 #8 C5 20 20 20 4 88.802 -1.492 0.009 -0.010 0.283
C5 C6 #8 C3 20 20 20 4 88.802 -1.492 0.017 -0.018 0.283
C3 C6 #8 H7 20 20 5 0 114.027 0.087 0.009 0.000 0.079
H7 C6 #8 C3 5 20 20 0 114.027 0.087 0.004 0.000 0.101
C5 C6 #8 H7 20 20 5 0 113.549 -0.391 0.017 -0.001 0.079
H7 C6 #8 C5 5 20 20 0 113.549 -0.391 0.004 0.000 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4103
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C6 #8 7 3 6 20 0.212 0.000 0.141
O1 C1 C6 O2 #3 7 3 20 6 -0.226 0.000 0.141
O2 C1 C6 O1 #2 6 3 20 7 0.187 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0004
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #3 C2 #4 C3 3 6 1 20 5 -17.323 0.305 0.000 -0.200 0.400
C1 O2 #3 C2 #4 H1 3 6 1 5 0 103.373 -0.030 0.572 0.000 -0.304
C1 O2 #3 C2 #4 H2 3 6 1 5 0 -139.483 -0.163 0.572 0.000 -0.304
C1 C6 #8 C3 #5 C2 3 20 20 1 5 -15.031 0.201 0.000 0.000 0.236
C1 C6 #8 C3 #5 C4 3 20 20 20 0 102.669 0.000 0.000 0.000 0.000
C1 C6 #8 C3 #5 H3 3 20 20 5 0 -141.322 0.060 0.000 0.000 0.083
C1 C6 #8 C5 #7 C4 3 20 20 20 0 -88.571 0.000 0.000 0.000 0.000
C1 C6 #8 C5 #7 C7 3 20 20 4 0 29.536 0.102 0.000 0.000 0.200
C1 C6 #8 C5 #7 H6 3 20 20 5 0 159.315 0.022 0.000 0.000 0.083
O1 C1 #1 O2 #3 C2 7 3 6 1 0 -172.955 0.079 0.682 7.184 -0.935
O1 C1 #1 C6 #8 C3 7 3 20 20 0 -174.341 0.000 0.000 0.000 0.000
O1 C1 #1 C6 #8 C5 7 3 20 20 0 -75.966 0.000 0.000 0.000 0.000
O1 C1 #1 C6 #8 H7 7 3 20 5 0 61.240 0.000 0.000 0.000 -0.131
O2 C1 #1 C6 #8 C3 6 3 20 20 0 5.898 -0.293 0.000 0.000 -0.300
O2 C1 #1 C6 #8 C5 6 3 20 20 0 104.272 -0.252 0.000 0.000 -0.300
O2 C1 #1 C6 #8 H7 6 3 20 5 0 -118.521 -0.300 0.000 0.000 -0.300
O2 C2 #4 C3 #5 C4 6 1 20 20 0 -74.678 0.049 0.000 0.000 0.350
O2 C2 #4 C3 #5 C6 6 1 20 20 5 19.637 0.265 0.000 0.000 0.350
O2 C2 #4 C3 #5 H3 6 1 20 5 0 145.641 0.215 0.000 0.000 0.350
C2 O2 #3 C1 #1 C6 1 6 3 20 5 6.822 0.051 0.000 3.600 0.000
C2 C3 #5 C4 #6 C5 1 20 20 20 0 121.849 0.079 -0.063 -0.064 0.140
C2 C3 #5 C4 #6 H4 1 20 20 5 0 -121.376 0.422 0.067 0.081 0.347
C2 C3 #5 C4 #6 H5 1 20 20 5 0 4.915 0.409 0.067 0.081 0.347
C2 C3 #5 C6 #8 C5 1 20 20 20 0 -136.990 0.076 -0.063 -0.064 0.140
C2 C3 #5 C6 #8 H7 1 20 20 5 0 107.657 0.409 0.067 0.081 0.347
C3 C4 #6 C5 #7 C6 20 20 20 20 4 -19.165 0.000 0.000 0.000 0.000
C3 C4 #6 C5 #7 C7 20 20 20 4 0 -138.926 0.155 0.000 0.000 0.200
C3 C4 #6 C5 #7 H6 20 20 20 5 0 92.653 0.148 -0.057 0.000 0.307
C3 C6 #8 C5 #7 C4 20 20 20 20 4 19.310 0.000 0.000 0.000 0.000
C3 C6 #8 C5 #7 C7 20 20 20 4 0 137.418 0.161 0.000 0.000 0.200
C3 C6 #8 C5 #7 H6 20 20 20 5 0 -92.803 0.149 -0.057 0.000 0.307
C4 C3 #5 C2 #4 H1 20 20 1 5 0 166.850 0.041 0.000 0.000 0.361
C4 C3 #5 C2 #4 H2 20 20 1 5 0 45.790 0.048 0.000 0.000 0.361
C4 C3 #5 C6 #8 C5 20 20 20 20 4 -19.290 0.000 0.000 0.000 0.000
C4 C3 #5 C6 #8 H7 20 20 20 5 0 -134.644 0.256 -0.057 0.000 0.307
C4 C5 #7 C6 #8 H7 20 20 20 5 0 135.104 0.253 -0.057 0.000 0.307
C5 C4 #6 C3 #5 C6 20 20 20 20 4 19.256 0.000 0.000 0.000 0.000
C5 C4 #6 C3 #5 H3 20 20 20 5 0 -97.838 0.190 -0.057 0.000 0.307
C5 C6 #8 C3 #5 H3 20 20 20 5 0 96.719 0.181 -0.057 0.000 0.307
C6 C3 #5 C2 #4 H1 20 20 1 5 0 -98.835 0.261 0.000 0.000 0.361
C6 C3 #5 C2 #4 H2 20 20 1 5 0 140.105 0.270 0.000 0.000 0.361
C6 C3 #5 C4 #6 H4 20 20 20 5 0 136.031 0.248 -0.057 0.000 0.307
C6 C3 #5 C4 #6 H5 20 20 20 5 0 -97.678 0.189 -0.057 0.000 0.307
C6 C5 #7 C4 #6 H4 20 20 20 5 0 -135.930 0.249 -0.057 0.000 0.307
C6 C5 #7 C4 #6 H5 20 20 20 5 0 97.034 0.184 -0.057 0.000 0.307
C7 C5 #7 C4 #6 H4 4 20 20 5 0 104.308 0.168 0.000 0.000 0.200
C7 C5 #7 C4 #6 H5 4 20 20 5 0 -22.727 0.137 0.000 0.000 0.200
C7 C5 #7 C6 #8 H7 4 20 20 5 0 -106.789 0.177 0.000 0.000 0.200
H1 C2 #4 C3 #5 H3 5 1 20 5 0 27.169 0.197 0.000 0.000 0.344
H2 C2 #4 C3 #5 H3 5 1 20 5 0 -93.891 0.207 0.000 0.000 0.344
H3 C3 #5 C4 #6 H4 5 20 20 5 0 18.937 0.328 0.000 0.000 0.424
H3 C3 #5 C4 #6 H5 5 20 20 5 0 145.227 0.264 0.000 0.000 0.424
H3 C3 #5 C6 #8 H7 5 20 20 5 0 -18.635 0.331 0.000 0.000 0.424
H4 C4 #6 C5 #7 H6 5 20 20 5 0 -24.113 0.276 0.000 0.000 0.424
H5 C4 #6 C5 #7 H6 5 20 20 5 0 -151.148 0.199 0.000 0.000 0.424
H6 C5 #7 C6 #8 H7 5 20 20 5 0 22.990 0.288 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 7.2613
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.992 4.286 15.517 -11.231 -26.278 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #2 3.469 -0.045 0.175 -0.220 -11.294 3.747 0.067
C3 #5 O1 #2 3.647 -0.065 0.094 -0.159 0.000 3.747 0.067
C4 #6 C1 #1 3.039 0.773 1.527 -0.754 0.000 3.961 0.068
C4 #6 O1 #2 4.055 -0.055 0.024 -0.079 0.000 3.747 0.067
C4 #6 O2 #3 3.171 0.143 0.561 -0.419 0.000 3.771 0.068
C5 #7 O1 #2 3.406 -0.029 0.219 -0.248 -7.435 3.747 0.067
C5 #7 O2 #3 3.458 -0.038 0.201 -0.239 -5.525 3.771 0.068
C5 #7 C2 #4 3.353 0.100 0.485 -0.386 3.709 3.938 0.068
C7 #9 C1 #1 3.075 0.960 1.790 -0.830 19.993 4.073 0.067
C7 #9 O1 #2 3.350 0.061 0.387 -0.326 -20.935 3.889 0.062
C7 #9 O2 #3 4.000 -0.062 0.047 -0.109 -13.261 3.909 0.064
C7 #9 C2 #4 4.309 -0.059 0.030 -0.089 8.023 4.053 0.067
C7 #9 C3 #5 3.412 0.137 0.547 -0.410 0.000 4.053 0.067
N1 #10 C1 #1 3.804 -0.067 0.108 -0.175 -32.014 3.938 0.070
N1 #10 O1 #2 3.766 -0.069 0.059 -0.128 27.630 3.717 0.070
N1 #10 C3 #5 4.508 -0.044 0.011 -0.055 0.000 3.914 0.070
N1 #10 C4 #6 3.552 -0.028 0.235 -0.263 0.000 3.914 0.070
N1 #10 C6 #8 3.602 -0.042 0.198 -0.240 -2.014 3.914 0.070
H1 #11 C1 #1 2.898 0.172 0.410 -0.238 0.000 3.633 0.027
H1 #11 C4 #6 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028
H1 #11 C6 #8 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H2 #12 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027
H2 #12 C4 #6 2.814 0.241 0.518 -0.277 0.000 3.599 0.028
H2 #12 C6 #8 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H3 #13 C1 #1 3.368 -0.019 0.071 -0.090 0.000 3.633 0.027
H3 #13 O2 #3 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035
H3 #13 C5 #7 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H3 #13 H1 #11 2.436 0.080 0.236 -0.156 0.000 2.970 0.022
H3 #13 H2 #12 2.810 -0.019 0.043 -0.062 0.000 2.970 0.022
H4 #14 C2 #4 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028
H4 #14 C6 #8 3.063 0.042 0.202 -0.160 0.000 3.599 0.028
H4 #14 C7 #9 3.202 0.038 0.181 -0.143 0.000 3.763 0.025
H4 #14 H3 #13 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H5 #15 C1 #1 3.122 0.030 0.177 -0.147 0.000 3.633 0.027
H5 #15 O2 #3 3.021 -0.015 0.117 -0.132 0.000 3.325 0.035
H5 #15 C2 #4 2.723 0.388 0.729 -0.341 0.000 3.599 0.028
H5 #15 C6 #8 2.753 0.335 0.653 -0.319 0.000 3.599 0.028
H5 #15 C7 #9 2.693 0.692 1.128 -0.436 0.000 3.763 0.025
H5 #15 N1 #10 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030
H5 #15 H2 #12 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H5 #15 H3 #13 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H6 #16 C1 #1 3.575 -0.027 0.034 -0.061 0.000 3.633 0.027
H6 #16 C3 #5 2.682 0.476 0.853 -0.377 0.000 3.599 0.028
H6 #16 N1 #10 3.168 0.000 0.128 -0.128 0.000 3.563 0.030
H6 #16 H3 #13 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022
H6 #16 H4 #14 2.443 0.076 0.229 -0.154 0.000 2.970 0.022
H6 #16 H5 #15 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022
H7 #17 O1 #2 2.877 0.013 0.183 -0.170 0.000 3.280 0.036
H7 #17 O2 #3 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035
H7 #17 C2 #4 3.064 0.041 0.201 -0.160 0.000 3.599 0.028
H7 #17 C4 #6 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H7 #17 C7 #9 3.226 0.029 0.166 -0.137 0.000 3.763 0.025
H7 #17 H3 #13 2.471 0.059 0.201 -0.142 0.000 2.970 0.022
H7 #17 H6 #16 2.409 0.100 0.268 -0.168 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1H-INDOLE-3-CARBOXALDEHYDE 981051407
New Structure Name/Conformational Index: COMWOQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 C5A
C9 #9 C5B C10 #10 C=OR O11 #11 O=CR H12 #12 HPYL
H13 #13 HC H14 #14 HC H15 #15 HC H16 #16 HC
H17 #17 HC H18 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 63
C9 #9 64 C10 #10 3 O11 #11 7 H12 #12 23
H13 #13 5 H14 #14 5 H15 #15 5 H16 #16 5
H17 #17 5 H18 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 O11 #11 0.000 H12 #12 0.000
H13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000
H17 #17 0.000 H18 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.033 C2 #2 -0.302 C3 #3 -0.086 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.152
C9 #9 0.000 C10 #10 0.596 O11 #11 -0.570 H12 #12 0.270
H13 #13 0.150 H14 #14 0.150 H15 #15 0.150 H16 #16 0.150
H17 #17 0.150 H18 #18 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.05100
Bond Stretching 1.86600
Angle Bending 1.58354
Out-of-Plane Bending 0.00000
Stretch-Bend -0.79049
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 28.14587
vdW Attraction -14.53802
Net vdW 13.60786
Electrostatic 14.78410
RMS gradient = 2.68E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 39 63 0 1.370 1.364 0.006 0.016 6.301
N1 #1 C8 #8 39 63 0 1.375 1.364 0.011 0.053 6.301
N1 #1 H12 #12 39 23 0 1.011 1.012 -0.001 0.001 7.112
C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118
C2 #2 H13 #13 63 5 0 1.082 1.080 0.002 0.002 5.531
C3 #3 C9 #9 64 64 0 1.431 1.418 0.013 0.052 4.313
C3 #3 C10 #10 64 3 1 1.451 1.431 0.020 0.151 5.288
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.247 5.573
C4 #4 C9 #9 37 64 0 1.411 1.379 0.032 0.422 6.161
C4 #4 H14 #14 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.130 5.573
C5 #5 H15 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 C7 #7 37 37 0 1.398 1.374 0.024 0.217 5.573
C6 #6 H16 #16 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #7 C8 #8 37 63 0 1.400 1.372 0.028 0.333 6.095
C7 #7 H17 #17 37 5 0 1.085 1.084 0.001 0.000 5.306
C8 #8 C9 #9 63 64 0 1.396 1.377 0.019 0.181 7.118
C10 #10 O11 #11 3 7 0 1.227 1.222 0.005 0.026 12.950
C10 #10 H18 #18 3 5 0 1.103 1.101 0.002 0.002 4.650
TOTAL BOND STRAIN ENERGY = 1.8660
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.247 109.599 0.648 0.011 1.152
C2 N1 #1 H12 63 39 23 0 125.405 127.770 -2.365 0.069 0.551
C8 N1 #1 H12 63 39 23 0 124.347 127.770 -3.423 0.145 0.551
N1 C2 #2 C3 39 63 64 0 108.245 107.255 0.990 0.017 0.813
N1 C2 #2 H13 39 63 5 0 120.324 121.127 -0.803 0.009 0.617
C3 C2 #2 H13 64 63 5 0 131.430 131.721 -0.291 0.001 0.577
C2 C3 #3 C9 63 64 64 0 106.927 108.239 -1.312 0.033 0.866
C2 C3 #3 C10 63 64 3 1 124.612 124.890 -0.278 0.001 0.828
C9 C3 #3 C10 64 64 3 1 128.460 128.286 0.174 0.001 0.774
C5 C4 #4 C9 37 37 64 0 119.642 112.567 7.075 0.441 0.423
C5 C4 #4 H14 37 37 5 0 120.078 120.571 -0.493 0.003 0.563
C9 C4 #4 H14 64 37 5 0 120.280 121.446 -1.166 0.016 0.523
C4 C5 #5 C6 37 37 37 0 120.607 119.977 0.630 0.006 0.669
C4 C5 #5 H15 37 37 5 0 119.449 120.571 -1.122 0.016 0.563
C6 C5 #5 H15 37 37 5 0 119.944 120.571 -0.627 0.005 0.563
C5 C6 #6 C7 37 37 37 0 120.990 119.977 1.013 0.015 0.669
C5 C6 #6 H16 37 37 5 0 119.520 120.571 -1.051 0.014 0.563
C7 C6 #6 H16 37 37 5 0 119.490 120.571 -1.081 0.015 0.563
C6 C7 #7 C8 37 37 63 0 117.650 111.243 6.407 0.411 0.478
C6 C7 #7 H17 37 37 5 0 120.718 120.571 0.147 0.000 0.563
C8 C7 #7 H17 63 37 5 0 121.632 121.238 0.394 0.002 0.702
N1 C8 #8 C7 39 63 37 0 130.029 132.046 -2.017 0.091 1.011
N1 C8 #8 C9 39 63 64 0 107.163 107.255 -0.092 0.000 0.813
C7 C8 #8 C9 37 63 64 0 122.809 122.881 -0.072 0.000 0.679
C3 C9 #9 C4 64 64 37 0 134.281 136.087 -1.806 0.062 0.854
C3 C9 #9 C8 64 64 63 0 107.417 108.239 -0.822 0.013 0.866
C4 C9 #9 C8 37 64 63 0 118.302 117.966 0.336 0.002 0.906
C3 C10 #10 O11 64 3 7 1 124.451 124.133 0.318 0.002 1.071
C3 C10 #10 H18 64 3 5 1 115.184 117.000 -1.816 0.041 0.566
O11 C10 #10 H18 7 3 5 0 120.365 123.439 -3.074 0.142 0.670
TOTAL ANGLE STRAIN ENERGY = 1.5835
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.247 0.648 0.006 0.005 0.469
C8 N1 #1 C2 63 39 63 0 110.247 0.648 0.011 0.008 0.469
C2 N1 #1 H12 63 39 23 0 125.405 -2.365 0.006 -0.015 0.422
H12 N1 #1 C2 23 39 63 0 125.405 -2.365 -0.001 -0.001 -0.131
C8 N1 #1 H12 63 39 23 0 124.347 -3.423 0.011 -0.040 0.422
H12 N1 #1 C8 23 39 63 0 124.347 -3.423 -0.001 -0.001 -0.131
N1 C2 #2 C3 39 63 64 0 108.245 0.990 0.006 0.006 0.422
C3 C2 #2 N1 64 63 39 0 108.245 0.990 0.006 0.006 0.409
N1 C2 #2 H13 39 63 5 0 120.324 -0.803 0.006 -0.008 0.654
H13 C2 #2 N1 5 63 39 0 120.324 -0.803 0.002 0.000 0.009
C3 C2 #2 H13 64 63 5 0 131.430 -0.291 0.006 -0.002 0.370
H13 C2 #2 C3 5 63 64 0 131.430 -0.291 0.002 0.000 0.055
C2 C3 #3 C9 63 64 64 0 106.927 -1.312 0.006 -0.004 0.206
C9 C3 #3 C2 64 64 63 0 106.927 -1.312 0.013 -0.001 0.030
C2 C3 #3 C10 63 64 3 1 124.612 -0.278 0.006 -0.001 0.300
C10 C3 #3 C2 3 64 63 1 124.612 -0.278 0.020 -0.004 0.300
C9 C3 #3 C10 64 64 3 1 128.460 0.174 0.013 0.002 0.300
C10 C3 #3 C9 3 64 64 1 128.460 0.174 0.020 0.003 0.300
C5 C4 #4 C9 37 37 64 0 119.642 7.075 0.025 -0.104 -0.229
C9 C4 #4 C5 64 37 37 0 119.642 7.075 0.032 -0.130 -0.229
C5 C4 #4 H14 37 37 5 0 120.078 -0.493 0.025 -0.008 0.250
H14 C4 #4 C5 5 37 37 0 120.078 -0.493 0.003 -0.001 0.279
C9 C4 #4 H14 64 37 5 0 120.280 -1.166 0.032 -0.034 0.364
H14 C4 #4 C9 5 37 64 0 120.280 -1.166 0.003 -0.002 0.167
C4 C5 #5 C6 37 37 37 0 120.607 0.630 0.025 -0.017 -0.411
C6 C5 #5 C4 37 37 37 0 120.607 0.630 0.018 -0.012 -0.411
C4 C5 #5 H15 37 37 5 0 119.449 -1.122 0.025 -0.018 0.250
H15 C5 #5 C4 5 37 37 0 119.449 -1.122 0.003 -0.002 0.279
C6 C5 #5 H15 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250
H15 C5 #5 C6 5 37 37 0 119.944 -0.627 0.003 -0.001 0.279
C5 C6 #6 C7 37 37 37 0 120.990 1.013 0.018 -0.019 -0.411
C7 C6 #6 C5 37 37 37 0 120.990 1.013 0.024 -0.025 -0.411
C5 C6 #6 H16 37 37 5 0 119.520 -1.051 0.018 -0.012 0.250
H16 C6 #6 C5 5 37 37 0 119.520 -1.051 0.004 -0.003 0.279
C7 C6 #6 H16 37 37 5 0 119.490 -1.081 0.024 -0.016 0.250
H16 C6 #6 C7 5 37 37 0 119.490 -1.081 0.004 -0.003 0.279
C6 C7 #7 C8 37 37 63 0 117.650 6.407 0.024 -0.066 -0.173
C8 C7 #7 C6 63 37 37 0 117.650 6.407 0.028 -0.098 -0.215
C6 C7 #7 H17 37 37 5 0 120.718 0.147 0.024 0.002 0.250
H17 C7 #7 C6 5 37 37 0 120.718 0.147 0.001 0.000 0.279
C8 C7 #7 H17 63 37 5 0 121.632 0.394 0.028 0.012 0.434
H17 C7 #7 C8 5 37 63 0 121.632 0.394 0.001 0.000 0.216
N1 C8 #8 C7 39 63 37 0 130.029 -2.017 0.011 -0.029 0.523
C7 C8 #8 N1 37 63 39 0 130.029 -2.017 0.028 -0.026 0.178
N1 C8 #8 C9 39 63 64 0 107.163 -0.092 0.011 -0.001 0.422
C9 C8 #8 N1 64 63 39 0 107.163 -0.092 0.019 -0.002 0.409
C7 C8 #8 C9 37 63 64 0 122.809 -0.072 0.028 0.000 -0.045
C9 C8 #8 C7 64 63 37 0 122.809 -0.072 0.019 -0.002 0.497
C3 C9 #9 C4 64 64 37 0 134.281 -1.806 0.013 -0.023 0.377
C4 C9 #9 C3 37 64 64 0 134.281 -1.806 0.032 -0.040 0.277
C3 C9 #9 C8 64 64 63 0 107.417 -0.822 0.013 -0.001 0.030
C8 C9 #9 C3 63 64 64 0 107.417 -0.822 0.019 -0.008 0.206
C4 C9 #9 C8 37 64 63 0 118.302 0.336 0.032 0.002 0.059
C8 C9 #9 C4 63 64 37 0 118.302 0.336 0.019 0.005 0.299
C3 C10 #10 O11 64 3 7 2 124.451 0.318 0.020 0.005 0.300
O11 C10 #10 C3 7 3 64 2 124.451 0.318 0.005 0.001 0.300
C3 C10 #10 H18 64 3 5 2 115.184 -1.816 0.020 -0.028 0.300
H18 C10 #10 C3 5 3 64 2 115.184 -1.816 0.002 -0.001 0.100
O11 C10 #10 H18 7 3 5 0 120.365 -3.074 0.005 -0.033 0.805
H18 C10 #10 O11 5 3 7 0 120.365 -3.074 0.002 -0.001 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7905
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 H12 #12 63 39 63 23 0.000 0.000 -0.014
C2 N1 H12 C8 #8 63 39 23 63 0.000 0.000 -0.014
C8 N1 H12 C2 #2 63 39 23 63 0.000 0.000 -0.014
N1 C2 C3 H13 #13 39 63 64 5 0.000 0.000 0.019
N1 C2 H13 C3 #3 39 63 5 64 0.000 0.000 0.019
C3 C2 H13 N1 #1 64 63 5 39 0.000 0.000 0.019
C2 C3 C9 C10 #10 63 64 64 3 0.000 0.000 0.040
C2 C3 C10 C9 #9 63 64 3 64 0.000 0.000 0.040
C9 C3 C10 C2 #2 64 64 3 63 0.000 0.000 0.040
C5 C4 C9 H14 #14 37 37 64 5 0.000 0.000 0.012
C5 C4 H14 C9 #9 37 37 5 64 0.000 0.000 0.012
C9 C4 H14 C5 #5 64 37 5 37 0.000 0.000 0.012
C4 C5 C6 H15 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H15 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H15 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H16 #16 37 37 37 5 0.000 0.000 0.015
C5 C6 H16 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H16 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H17 #17 37 37 63 5 0.000 0.000 0.008
C6 C7 H17 C8 #8 37 37 5 63 0.000 0.000 0.008
C8 C7 H17 C6 #6 63 37 5 37 0.000 0.000 0.008
N1 C8 C7 C9 #9 39 63 37 64 0.000 0.000 0.010
N1 C8 C9 C7 #7 39 63 64 37 0.000 0.000 0.010
C7 C8 C9 N1 #1 37 63 64 39 0.000 0.000 0.010
C3 C9 C4 C8 #8 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #4 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #3 37 64 63 64 0.000 0.000 -0.011
C3 C10 O11 H18 #18 64 3 7 5 0.000 0.000 0.113
C3 C10 H18 O11 #11 64 3 5 7 0.000 0.000 0.113
O11 C10 H18 C3 #3 7 3 5 64 0.000 0.000 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C9 39 63 64 64 0 0.000 0.000 0.000 7.000 0.000
N1 C2 #2 C3 #3 C10 39 63 64 3 0 -179.996 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 C6 39 63 37 37 0 -179.997 0.000 0.000 7.000 0.000
N1 C8 #8 C7 #7 H17 39 63 37 5 0 0.002 0.000 0.000 7.000 0.000
N1 C8 #8 C9 #9 C3 39 63 64 64 0 -0.001 0.000 0.000 7.000 0.000
N1 C8 #8 C9 #9 C4 39 63 64 37 0 179.997 0.000 0.000 7.000 0.000
C2 N1 #1 C8 #8 C7 63 39 63 37 0 -179.999 0.000 0.000 4.000 0.000
C2 N1 #1 C8 #8 C9 63 39 63 64 0 0.000 0.000 0.000 4.000 0.000
C2 C3 #3 C9 #9 C4 63 64 64 37 0 -179.996 0.000 0.000 7.000 0.000
C2 C3 #3 C9 #9 C8 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000
C2 C3 #3 C10 #10 O11 63 64 3 7 1 179.998 0.000 0.000 2.500 0.000
C2 C3 #3 C10 #10 H18 63 64 3 5 1 -0.007 0.000 0.000 2.500 0.000
C3 C2 #2 N1 #1 C8 64 63 39 63 0 0.000 0.000 0.000 4.000 0.000
C3 C2 #2 N1 #1 H12 64 63 39 23 0 -179.992 0.000 0.000 4.000 0.000
C3 C9 #9 C4 #4 C5 64 64 37 37 0 -179.999 0.000 0.000 7.000 0.000
C3 C9 #9 C4 #4 H14 64 64 37 5 0 -0.003 0.000 0.000 7.000 0.000
C3 C9 #9 C8 #8 C7 64 64 63 37 0 179.999 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H16 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C9 #9 C3 #3 C10 37 64 64 3 0 -0.001 0.000 0.000 7.000 0.000
C4 C9 #9 C8 #8 C7 37 64 63 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C4 #4 C9 #9 C8 37 37 64 63 0 0.005 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 63 0 -0.005 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H17 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 C9 37 37 37 64 0 -0.006 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H14 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 63 64 0 0.004 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H15 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C7 C8 #8 N1 #1 H12 37 63 39 23 0 -0.006 0.000 0.000 4.000 0.000
C8 N1 #1 C2 #2 H13 63 39 63 5 0 179.999 0.000 0.000 4.000 0.000
C8 C7 #7 C6 #6 H16 63 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C8 C9 #9 C3 #3 C10 63 64 64 3 0 179.996 0.000 0.000 7.000 0.000
C8 C9 #9 C4 #4 H14 63 64 37 5 0 -180.000 0.000 0.000 7.000 0.000
C9 C3 #3 C2 #2 H13 64 64 63 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C3 #3 C10 #10 O11 64 64 3 7 1 0.003 0.000 0.000 2.500 0.000
C9 C3 #3 C10 #10 H18 64 64 3 5 1 179.998 0.000 0.000 2.500 0.000
C9 C4 #4 C5 #5 H15 64 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C9 C8 #8 N1 #1 H12 64 63 39 23 0 179.993 0.000 0.000 4.000 0.000
C9 C8 #8 C7 #7 H17 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000
C10 C3 #3 C2 #2 H13 3 64 63 5 0 0.006 0.000 0.000 7.000 0.000
H12 N1 #1 C2 #2 H13 23 39 63 5 0 0.007 0.000 0.000 4.000 0.000
H14 C4 #4 C5 #5 H15 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H15 C5 #5 C6 #6 H16 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H16 C6 #6 C7 #7 H17 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.392 13.608 28.146 -14.538 14.784 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.555 0.048 0.394 -0.346 -0.344 4.095 0.069
C4 #4 C2 #2 3.659 0.035 0.364 -0.329 3.037 4.193 0.068
C5 #5 N1 #1 4.122 -0.069 0.063 -0.132 -0.396 4.095 0.069
C5 #5 C2 #2 4.619 -0.053 0.019 -0.072 3.218 4.193 0.068
C5 #5 C3 #3 3.827 -0.033 0.213 -0.246 0.829 4.193 0.068
C6 #6 N1 #1 3.722 -0.029 0.227 -0.257 -0.329 4.095 0.069
C6 #6 C2 #2 4.601 -0.053 0.020 -0.074 3.230 4.193 0.068
C6 #6 C3 #3 4.209 -0.068 0.065 -0.132 1.006 4.193 0.068
C7 #7 C2 #2 3.622 0.060 0.411 -0.352 3.068 4.193 0.068
C7 #7 C3 #3 3.625 0.058 0.408 -0.350 0.874 4.193 0.068
C7 #7 C4 #4 2.825 3.569 5.300 -1.732 1.949 4.193 0.068
C8 #8 C5 #5 2.765 4.389 6.372 -1.982 2.012 4.193 0.068
C9 #9 C6 #6 2.806 3.805 5.610 -1.804 0.000 4.193 0.068
C10 #10 N1 #1 3.630 -0.033 0.224 -0.256 1.339 3.984 0.070
C10 #10 C4 #4 3.321 0.311 0.832 -0.522 -6.604 4.095 0.067
C10 #10 C5 #5 4.697 -0.043 0.011 -0.054 -6.253 4.095 0.067
C10 #10 C8 #8 3.697 -0.021 0.240 -0.261 -6.006 4.095 0.067
O11 #11 C2 #2 3.636 -0.043 0.155 -0.198 11.617 3.916 0.061
O11 #11 C4 #4 3.231 0.200 0.625 -0.424 8.653 3.916 0.061
O11 #11 C8 #8 4.357 -0.045 0.015 -0.060 6.512 3.916 0.061
O11 #11 C9 #9 3.038 0.592 1.223 -0.631 0.000 3.916 0.061
H12 #12 C3 #3 3.206 -0.026 0.067 -0.092 -1.776 3.403 0.031
H12 #12 C7 #7 2.856 0.070 0.265 -0.196 -3.471 3.403 0.031
H12 #12 C9 #9 3.203 -0.026 0.067 -0.093 0.000 3.403 0.031
H13 #13 C8 #8 3.266 0.025 0.155 -0.130 -1.708 3.793 0.025
H13 #13 C9 #9 3.329 0.008 0.123 -0.115 0.000 3.793 0.025
H13 #13 C10 #10 2.949 0.126 0.339 -0.213 7.425 3.633 0.027
H13 #13 H12 #12 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021
H14 #14 C3 #3 2.960 0.219 0.465 -0.246 -1.068 3.793 0.025
H14 #14 C6 #6 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025
H14 #14 C7 #7 3.912 -0.024 0.017 -0.040 -1.886 3.793 0.025
H14 #14 C8 #8 3.402 -0.005 0.095 -0.100 -1.641 3.793 0.025
H14 #14 C10 #10 3.167 0.016 0.150 -0.134 9.230 3.633 0.027
H14 #14 O11 #11 2.681 0.145 0.413 -0.268 -10.398 3.280 0.036
H15 #15 C7 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #15 C8 #8 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025
H15 #15 C9 #9 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025
H15 #15 H14 #14 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H16 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H16 #16 C8 #8 3.385 -0.002 0.101 -0.103 -1.649 3.793 0.025
H16 #16 C9 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025
H16 #16 H15 #15 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
H17 #17 N1 #1 2.857 0.225 0.495 -0.270 0.427 3.633 0.028
H17 #17 C4 #4 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025
H17 #17 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H17 #17 C9 #9 3.439 -0.010 0.083 -0.093 0.000 3.793 0.025
H17 #17 H12 #12 2.807 -0.021 0.020 -0.041 4.707 2.792 0.021
H17 #17 H16 #16 2.488 0.050 0.187 -0.137 2.208 2.970 0.022
H18 #18 C2 #2 2.710 0.692 1.123 -0.431 -1.633 3.793 0.025
H18 #18 C9 #9 3.520 -0.017 0.063 -0.080 0.000 3.793 0.025
H18 #18 H13 #13 2.720 -0.012 0.065 -0.077 1.079 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE 981051408
New Structure Name/Conformational Index: COMWUW
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL N11 #2 NR C2 #3 C5A C3 #4 C5B
C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 C5A C9 #10 C5B C10 #11 CR C12 #12 CR
C13 #13 CR H14 #14 HPYL H15 #15 HC H16 #16 HC
H17 #17 HC H18 #18 HC H19 #19 HC H20 #20 HC
H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC
H25 #25 HC H26 #26 HC H27 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 N11 #2 8 C2 #3 63 C3 #4 64
C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 63 C9 #10 64 C10 #11 1 C12 #12 1
C13 #13 1 H14 #14 23 H15 #15 5 H16 #16 5
H17 #17 5 H18 #18 5 H19 #19 5 H20 #20 5
H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5
H25 #25 5 H26 #26 5 H27 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N11 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C12 #12 0.000
C13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000
H17 #17 0.000 H18 #18 0.000 H19 #19 0.000 H20 #20 0.000
H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000
H25 #25 0.000 H26 #26 0.000 H27 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.033 N11 #2 -0.810 C2 #3 -0.302 C3 #4 -0.181
C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.152 C9 #10 0.000 C10 #11 0.451 C12 #12 0.270
C13 #13 0.270 H14 #14 0.270 H15 #15 0.150 H16 #16 0.150
H17 #17 0.150 H18 #18 0.150 H19 #19 0.150 H20 #20 0.000
H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000
H25 #25 0.000 H26 #26 0.000 H27 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.74583
Bond Stretching 2.28980
Angle Bending 3.14921
Out-of-Plane Bending 0.00418
Stretch-Bend -0.45809
Bond Torsion
Rotatable Bonds 0.00484
Ring Bonds 0.02105
Total Torsion 0.02589
Nonbonded
vdW Repulsion 44.86318
vdW Attraction -24.48029
Net vdW 20.38289
Electrostatic -1.64806
RMS gradient = 2.79E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #3 39 63 0 1.369 1.364 0.005 0.009 6.301
N1 #1 C8 #9 39 63 0 1.375 1.364 0.011 0.050 6.301
N1 #1 H14 #14 39 23 0 1.010 1.012 -0.002 0.002 7.112
N11 #2 C10 #11 8 1 0 1.473 1.451 0.022 0.165 5.084
N11 #2 C12 #12 8 1 0 1.463 1.451 0.012 0.053 5.084
N11 #2 C13 #13 8 1 0 1.465 1.451 0.014 0.066 5.084
C2 #3 C3 #4 63 64 0 1.384 1.377 0.007 0.024 7.118
C2 #3 H15 #15 63 5 0 1.082 1.080 0.002 0.001 5.531
C3 #4 C9 #10 64 64 0 1.435 1.418 0.017 0.083 4.313
C3 #4 C10 #11 64 1 0 1.500 1.469 0.031 0.289 4.518
C4 #5 C5 #6 37 37 0 1.399 1.374 0.025 0.247 5.573
C4 #5 C9 #10 37 64 0 1.410 1.379 0.031 0.404 6.161
C4 #5 H16 #16 37 5 0 1.086 1.084 0.002 0.002 5.306
C5 #6 C6 #7 37 37 0 1.393 1.374 0.019 0.135 5.573
C5 #6 H17 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #7 C7 #8 37 37 0 1.398 1.374 0.024 0.223 5.573
C6 #7 H18 #18 37 5 0 1.087 1.084 0.003 0.005 5.306
C7 #8 C8 #9 37 63 0 1.400 1.372 0.028 0.332 6.095
C7 #8 H19 #19 37 5 0 1.085 1.084 0.001 0.000 5.306
C8 #9 C9 #10 63 64 0 1.395 1.377 0.018 0.162 7.118
C10 #11 H20 #20 1 5 0 1.098 1.093 0.005 0.010 4.766
C10 #11 H21 #21 1 5 0 1.098 1.093 0.005 0.009 4.766
C12 #12 H25 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #12 H26 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #12 H27 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #13 H22 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H23 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H24 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.2898
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.339 109.599 0.740 0.014 1.152
C2 N1 #1 H14 63 39 23 0 125.274 127.770 -2.496 0.077 0.551
C8 N1 #1 H14 63 39 23 0 124.386 127.770 -3.384 0.142 0.551
C10 N11 #2 C12 1 8 1 0 109.811 107.018 2.793 0.183 1.090
C10 N11 #2 C13 1 8 1 0 111.772 107.018 4.754 0.522 1.090
C12 N11 #2 C13 1 8 1 0 109.824 107.018 2.806 0.184 1.090
N1 C2 #3 C3 39 63 64 0 108.424 107.255 1.169 0.024 0.813
N1 C2 #3 H15 39 63 5 0 120.580 121.127 -0.547 0.004 0.617
C3 C2 #3 H15 64 63 5 0 130.997 131.721 -0.724 0.007 0.577
C2 C3 #4 C9 63 64 64 0 106.576 108.239 -1.663 0.053 0.866
C2 C3 #4 C10 63 64 1 0 126.428 128.041 -1.613 0.045 0.776
C9 C3 #4 C10 64 64 1 0 126.980 128.061 -1.081 0.020 0.766
C5 C4 #5 C9 37 37 64 0 119.607 112.567 7.040 0.437 0.423
C5 C4 #5 H16 37 37 5 0 120.296 120.571 -0.275 0.001 0.563
C9 C4 #5 H16 64 37 5 0 120.094 121.446 -1.352 0.021 0.523
C4 C5 #6 C6 37 37 37 0 120.590 119.977 0.613 0.005 0.669
C4 C5 #6 H17 37 37 5 0 119.485 120.571 -1.086 0.015 0.563
C6 C5 #6 H17 37 37 5 0 119.924 120.571 -0.647 0.005 0.563
C5 C6 #7 C7 37 37 37 0 120.996 119.977 1.019 0.015 0.669
C5 C6 #7 H18 37 37 5 0 119.553 120.571 -1.018 0.013 0.563
C7 C6 #7 H18 37 37 5 0 119.451 120.571 -1.120 0.016 0.563
C6 C7 #8 C8 37 37 63 0 117.616 111.243 6.373 0.407 0.478
C6 C7 #8 H19 37 37 5 0 120.805 120.571 0.234 0.001 0.563
C8 C7 #8 H19 63 37 5 0 121.579 121.238 0.341 0.002 0.702
N1 C8 #9 C7 39 63 37 0 130.157 132.046 -1.889 0.080 1.011
N1 C8 #9 C9 39 63 64 0 107.039 107.255 -0.216 0.001 0.813
C7 C8 #9 C9 37 63 64 0 122.803 122.881 -0.078 0.000 0.679
C3 C9 #10 C4 64 64 37 0 133.994 136.087 -2.093 0.083 0.854
C3 C9 #10 C8 64 64 63 0 107.619 108.239 -0.620 0.007 0.866
C4 C9 #10 C8 37 64 63 0 118.387 117.966 0.421 0.004 0.906
N11 C10 #11 C3 8 1 64 0 111.240 108.127 3.113 0.240 1.156
N11 C10 #11 H20 8 1 5 0 109.872 110.297 -0.425 0.003 0.653
N11 C10 #11 H21 8 1 5 0 111.139 110.297 0.842 0.010 0.653
C3 C10 #11 H20 64 1 5 0 107.137 110.457 -3.320 0.154 0.622
C3 C10 #11 H21 64 1 5 0 110.543 110.457 0.086 0.000 0.622
H20 C10 #11 H21 5 1 5 0 106.728 108.836 -2.108 0.051 0.516
N11 C12 #12 H25 8 1 5 0 110.626 110.297 0.329 0.002 0.653
N11 C12 #12 H26 8 1 5 0 110.634 110.297 0.337 0.002 0.653
N11 C12 #12 H27 8 1 5 0 112.216 110.297 1.919 0.052 0.653
H25 C12 #12 H26 5 1 5 0 106.424 108.836 -2.412 0.067 0.516
H25 C12 #12 H27 5 1 5 0 108.354 108.836 -0.482 0.003 0.516
H26 C12 #12 H27 5 1 5 0 108.377 108.836 -0.459 0.002 0.516
N11 C13 #13 H22 8 1 5 0 111.538 110.297 1.241 0.022 0.653
N11 C13 #13 H23 8 1 5 0 110.396 110.297 0.099 0.000 0.653
N11 C13 #13 H24 8 1 5 0 112.169 110.297 1.872 0.050 0.653
H22 C13 #13 H23 5 1 5 0 105.905 108.836 -2.931 0.099 0.516
H22 C13 #13 H24 5 1 5 0 108.483 108.836 -0.353 0.001 0.516
H23 C13 #13 H24 5 1 5 0 108.094 108.836 -0.742 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 3.1492
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 63 39 63 0 110.339 0.740 0.005 0.004 0.469
C8 N1 #1 C2 63 39 63 0 110.339 0.740 0.011 0.009 0.469
C2 N1 #1 H14 63 39 23 0 125.274 -2.496 0.005 -0.012 0.422
H14 N1 #1 C2 23 39 63 0 125.274 -2.496 -0.002 -0.002 -0.131
C8 N1 #1 H14 63 39 23 0 124.386 -3.384 0.011 -0.038 0.422
H14 N1 #1 C8 23 39 63 0 124.386 -3.384 -0.002 -0.002 -0.131
C10 N11 #2 C12 1 8 1 0 109.811 2.793 0.022 0.048 0.312
C12 N11 #2 C10 1 8 1 0 109.811 2.793 0.012 0.027 0.312
C10 N11 #2 C13 1 8 1 0 111.772 4.754 0.022 0.081 0.312
C13 N11 #2 C10 1 8 1 0 111.772 4.754 0.014 0.051 0.312
C12 N11 #2 C13 1 8 1 0 109.824 2.806 0.012 0.027 0.312
C13 N11 #2 C12 1 8 1 0 109.824 2.806 0.014 0.030 0.312
N1 C2 #3 C3 39 63 64 0 108.424 1.169 0.005 0.006 0.422
C3 C2 #3 N1 64 63 39 0 108.424 1.169 0.007 0.008 0.409
N1 C2 #3 H15 39 63 5 0 120.580 -0.547 0.005 -0.004 0.654
H15 C2 #3 N1 5 63 39 0 120.580 -0.547 0.002 0.000 0.009
C3 C2 #3 H15 64 63 5 0 130.997 -0.724 0.007 -0.005 0.370
H15 C2 #3 C3 5 63 64 0 130.997 -0.724 0.002 0.000 0.055
C2 C3 #4 C9 63 64 64 0 106.576 -1.663 0.007 -0.006 0.206
C9 C3 #4 C2 64 64 63 0 106.576 -1.663 0.017 -0.002 0.030
C2 C3 #4 C10 63 64 1 0 126.428 -1.613 0.007 -0.008 0.300
C10 C3 #4 C2 1 64 63 0 126.428 -1.613 0.031 -0.037 0.300
C9 C3 #4 C10 64 64 1 0 126.980 -1.081 0.017 -0.014 0.300
C10 C3 #4 C9 1 64 64 0 126.980 -1.081 0.031 -0.025 0.300
C5 C4 #5 C9 37 37 64 0 119.607 7.040 0.025 -0.103 -0.229
C9 C4 #5 C5 64 37 37 0 119.607 7.040 0.031 -0.126 -0.229
C5 C4 #5 H16 37 37 5 0 120.296 -0.275 0.025 -0.004 0.250
H16 C4 #5 C5 5 37 37 0 120.296 -0.275 0.002 0.000 0.279
C9 C4 #5 H16 64 37 5 0 120.094 -1.352 0.031 -0.039 0.364
H16 C4 #5 C9 5 37 64 0 120.094 -1.352 0.002 -0.001 0.167
C4 C5 #6 C6 37 37 37 0 120.590 0.613 0.025 -0.016 -0.411
C6 C5 #6 C4 37 37 37 0 120.590 0.613 0.019 -0.012 -0.411
C4 C5 #6 H17 37 37 5 0 119.485 -1.086 0.025 -0.017 0.250
H17 C5 #6 C4 5 37 37 0 119.485 -1.086 0.003 -0.002 0.279
C6 C5 #6 H17 37 37 5 0 119.924 -0.647 0.019 -0.008 0.250
H17 C5 #6 C6 5 37 37 0 119.924 -0.647 0.003 -0.001 0.279
C5 C6 #7 C7 37 37 37 0 120.996 1.019 0.019 -0.020 -0.411
C7 C6 #7 C5 37 37 37 0 120.996 1.019 0.024 -0.025 -0.411
C5 C6 #7 H18 37 37 5 0 119.553 -1.018 0.019 -0.012 0.250
H18 C6 #7 C5 5 37 37 0 119.553 -1.018 0.003 -0.002 0.279
C7 C6 #7 H18 37 37 5 0 119.451 -1.120 0.024 -0.017 0.250
H18 C6 #7 C7 5 37 37 0 119.451 -1.120 0.003 -0.003 0.279
C6 C7 #8 C8 37 37 63 0 117.616 6.373 0.024 -0.067 -0.173
C8 C7 #8 C6 63 37 37 0 117.616 6.373 0.028 -0.097 -0.215
C6 C7 #8 H19 37 37 5 0 120.805 0.234 0.024 0.004 0.250
H19 C7 #8 C6 5 37 37 0 120.805 0.234 0.001 0.000 0.279
C8 C7 #8 H19 63 37 5 0 121.579 0.341 0.028 0.011 0.434
H19 C7 #8 C8 5 37 63 0 121.579 0.341 0.001 0.000 0.216
N1 C8 #9 C7 39 63 37 0 130.157 -1.889 0.011 -0.026 0.523
C7 C8 #9 N1 37 63 39 0 130.157 -1.889 0.028 -0.024 0.178
N1 C8 #9 C9 39 63 64 0 107.039 -0.216 0.011 -0.002 0.422
C9 C8 #9 N1 64 63 39 0 107.039 -0.216 0.018 -0.004 0.409
C7 C8 #9 C9 37 63 64 0 122.803 -0.078 0.028 0.000 -0.045
C9 C8 #9 C7 64 63 37 0 122.803 -0.078 0.018 -0.002 0.497
C3 C9 #10 C4 64 64 37 0 133.994 -2.093 0.017 -0.033 0.377
C4 C9 #10 C3 37 64 64 0 133.994 -2.093 0.031 -0.045 0.277
C3 C9 #10 C8 64 64 63 0 107.619 -0.620 0.017 -0.001 0.030
C8 C9 #10 C3 63 64 64 0 107.619 -0.620 0.018 -0.006 0.206
C4 C9 #10 C8 37 64 63 0 118.387 0.421 0.031 0.002 0.059
C8 C9 #10 C4 63 64 37 0 118.387 0.421 0.018 0.006 0.299
N11 C10 #11 C3 8 1 64 0 111.240 3.113 0.022 0.051 0.300
C3 C10 #11 N11 64 1 8 0 111.240 3.113 0.031 0.072 0.300
N11 C10 #11 H20 8 1 5 0 109.872 -0.425 0.022 -0.008 0.358
H20 C10 #11 N11 5 1 8 0 109.872 -0.425 0.005 0.000 0.027
N11 C10 #11 H21 8 1 5 0 111.139 0.842 0.022 0.016 0.358
H21 C10 #11 N11 5 1 8 0 111.139 0.842 0.005 0.000 0.027
C3 C10 #11 H20 64 1 5 0 107.137 -3.320 0.031 -0.077 0.300
H20 C10 #11 C3 5 1 64 0 107.137 -3.320 0.005 -0.004 0.100
C3 C10 #11 H21 64 1 5 0 110.543 0.086 0.031 0.002 0.300
H21 C10 #11 C3 5 1 64 0 110.543 0.086 0.005 0.000 0.100
H20 C10 #11 H21 5 1 5 0 106.728 -2.108 0.005 -0.003 0.115
H21 C10 #11 H20 5 1 5 0 106.728 -2.108 0.005 -0.003 0.115
N11 C12 #12 H25 8 1 5 0 110.626 0.329 0.012 0.004 0.358
H25 C12 #12 N11 5 1 8 0 110.626 0.329 0.003 0.000 0.027
N11 C12 #12 H26 8 1 5 0 110.634 0.337 0.012 0.004 0.358
H26 C12 #12 N11 5 1 8 0 110.634 0.337 0.003 0.000 0.027
N11 C12 #12 H27 8 1 5 0 112.216 1.919 0.012 0.021 0.358
H27 C12 #12 N11 5 1 8 0 112.216 1.919 0.003 0.000 0.027
H25 C12 #12 H26 5 1 5 0 106.424 -2.412 0.003 -0.002 0.115
H26 C12 #12 H25 5 1 5 0 106.424 -2.412 0.003 -0.002 0.115
H25 C12 #12 H27 5 1 5 0 108.354 -0.482 0.003 0.000 0.115
H27 C12 #12 H25 5 1 5 0 108.354 -0.482 0.003 0.000 0.115
H26 C12 #12 H27 5 1 5 0 108.377 -0.459 0.003 0.000 0.115
H27 C12 #12 H26 5 1 5 0 108.377 -0.459 0.003 0.000 0.115
N11 C13 #13 H22 8 1 5 0 111.538 1.241 0.014 0.015 0.358
H22 C13 #13 N11 5 1 8 0 111.538 1.241 0.002 0.000 0.027
N11 C13 #13 H23 8 1 5 0 110.396 0.099 0.014 0.001 0.358
H23 C13 #13 N11 5 1 8 0 110.396 0.099 0.003 0.000 0.027
N11 C13 #13 H24 8 1 5 0 112.169 1.872 0.014 0.023 0.358
H24 C13 #13 N11 5 1 8 0 112.169 1.872 0.003 0.000 0.027
H22 C13 #13 H23 5 1 5 0 105.905 -2.931 0.002 -0.002 0.115
H23 C13 #13 H22 5 1 5 0 105.905 -2.931 0.003 -0.003 0.115
H22 C13 #13 H24 5 1 5 0 108.483 -0.353 0.002 0.000 0.115
H24 C13 #13 H22 5 1 5 0 108.483 -0.353 0.003 0.000 0.115
H23 C13 #13 H24 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115
H24 C13 #13 H23 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4581
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C8 H14 #14 63 39 63 23 -0.264 0.000 -0.014
C2 N1 H14 C8 #9 63 39 23 63 0.303 0.000 -0.014
C8 N1 H14 C2 #3 63 39 23 63 -0.300 0.000 -0.014
C10 N11 C12 C13 #13 1 8 1 1 51.844 0.000 0.000
C10 N11 C13 C12 #12 1 8 1 1 -52.808 0.000 0.000
C12 N11 C13 C10 #11 1 8 1 1 51.849 0.000 0.000
N1 C2 C3 H15 #15 39 63 64 5 0.000 0.000 0.019
N1 C2 H15 C3 #4 39 63 5 64 0.000 0.000 0.019
C3 C2 H15 N1 #1 64 63 5 39 0.000 0.000 0.019
C2 C3 C9 C10 #11 63 64 64 1 1.071 0.001 0.040
C2 C3 C10 C9 #10 63 64 1 64 -1.275 0.001 0.040
C9 C3 C10 C2 #3 64 64 1 63 1.285 0.001 0.040
C5 C4 C9 H16 #16 37 37 64 5 0.592 0.000 0.012
C5 C4 H16 C9 #10 37 37 5 64 -0.596 0.000 0.012
C9 C4 H16 C5 #6 64 37 5 37 0.595 0.000 0.012
C4 C5 C6 H17 #17 37 37 37 5 -0.227 0.000 0.015
C4 C5 H17 C6 #7 37 37 5 37 0.224 0.000 0.015
C6 C5 H17 C4 #5 37 37 5 37 -0.225 0.000 0.015
C5 C6 C7 H18 #18 37 37 37 5 -0.204 0.000 0.015
C5 C6 H18 C7 #8 37 37 5 37 0.201 0.000 0.015
C7 C6 H18 C5 #6 37 37 5 37 -0.201 0.000 0.015
C6 C7 C8 H19 #19 37 37 63 5 -0.096 0.000 0.008
C6 C7 H19 C8 #9 37 37 5 63 0.099 0.000 0.008
C8 C7 H19 C6 #7 63 37 5 37 -0.100 0.000 0.008
N1 C8 C7 C9 #10 39 63 37 64 -0.111 0.000 0.010
N1 C8 C9 C7 #8 39 63 64 37 0.088 0.000 0.010
C7 C8 C9 N1 #1 37 63 64 39 -0.101 0.000 0.010
C3 C9 C4 C8 #9 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #5 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #4 37 64 63 64 0.000 0.000 -0.011
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0042
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 C3 #4 C9 39 63 64 64 0 -0.302 0.000 0.000 7.000 0.000
N1 C2 #3 C3 #4 C10 39 63 64 1 0 -178.972 0.002 0.000 7.000 0.000
N1 C8 #9 C7 #8 C6 39 63 37 37 0 179.782 0.000 0.000 7.000 0.000
N1 C8 #9 C7 #8 H19 39 63 37 5 0 -0.105 0.000 0.000 7.000 0.000
N1 C8 #9 C9 #10 C3 39 63 64 64 0 0.321 0.000 0.000 7.000 0.000
N1 C8 #9 C9 #10 C4 39 63 64 37 0 -179.643 0.000 0.000 7.000 0.000
N11 C10 #11 C3 #4 C2 8 1 64 63 0 -114.724 0.000 0.000 0.000 0.000
N11 C10 #11 C3 #4 C9 8 1 64 64 0 66.872 0.000 0.000 0.000 0.000
C2 N1 #1 C8 #9 C7 63 39 63 37 0 179.593 0.000 0.000 4.000 0.000
C2 N1 #1 C8 #9 C9 63 39 63 64 0 -0.522 0.000 0.000 4.000 0.000
C2 C3 #4 C9 #10 C4 63 64 64 37 0 179.943 0.000 0.000 7.000 0.000
C2 C3 #4 C9 #10 C8 63 64 64 63 0 -0.014 0.000 0.000 7.000 0.000
C2 C3 #4 C10 #11 H20 63 64 1 5 0 125.177 0.000 0.000 0.000 0.000
C2 C3 #4 C10 #11 H21 63 64 1 5 0 9.251 0.000 0.000 0.000 0.000
C3 C2 #3 N1 #1 C8 64 63 39 63 0 0.521 0.000 0.000 4.000 0.000
C3 C2 #3 N1 #1 H14 64 63 39 23 0 -179.803 0.000 0.000 4.000 0.000
C3 C9 #10 C4 #5 C5 64 64 37 37 0 179.828 0.000 0.000 7.000 0.000
C3 C9 #10 C4 #5 H16 64 64 37 5 0 -0.856 0.002 0.000 7.000 0.000
C3 C9 #10 C8 #9 C7 64 64 63 37 0 -179.784 0.000 0.000 7.000 0.000
C3 C10 #11 N11 #2 C12 64 1 8 1 0 -169.045 0.029 0.000 -0.300 0.500
C3 C10 #11 N11 #2 C13 64 1 8 1 0 68.813 -0.235 0.000 -0.300 0.500
C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.141 0.000 0.000 7.000 0.000
C4 C5 #6 C6 #7 H18 37 37 37 5 0 179.907 0.000 0.000 7.000 0.000
C4 C9 #10 C3 #4 C10 37 64 64 1 0 -1.398 0.004 0.000 7.000 0.000
C4 C9 #10 C8 #9 C7 37 64 63 37 0 0.251 0.000 0.000 7.000 0.000
C5 C4 #5 C9 #10 C8 37 37 64 63 0 -0.219 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 63 0 -0.113 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H19 37 37 37 5 0 179.775 0.000 0.000 7.000 0.000
C6 C5 #6 C4 #5 C9 37 37 37 64 0 0.029 0.000 0.000 7.000 0.000
C6 C5 #6 C4 #5 H16 37 37 37 5 0 -179.285 0.001 0.000 7.000 0.000
C6 C7 #8 C8 #9 C9 37 37 63 64 0 -0.086 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 H17 37 37 37 5 0 -179.597 0.000 0.000 7.000 0.000
C7 C8 #9 N1 #1 H14 37 63 39 23 0 -0.087 0.000 0.000 4.000 0.000
C8 N1 #1 C2 #3 H15 63 39 63 5 0 -179.529 0.000 0.000 4.000 0.000
C8 C7 #8 C6 #7 H18 63 37 37 5 0 -179.879 0.000 0.000 7.000 0.000
C8 C9 #10 C3 #4 C10 63 64 64 1 0 178.646 0.004 0.000 7.000 0.000
C8 C9 #10 C4 #5 H16 63 64 37 5 0 179.097 0.002 0.000 7.000 0.000
C9 C3 #4 C2 #3 H15 64 64 63 5 0 179.755 0.000 0.000 7.000 0.000
C9 C3 #4 C10 #11 H20 64 64 1 5 0 -53.226 0.000 0.000 0.000 0.000
C9 C3 #4 C10 #11 H21 64 64 1 5 0 -169.152 0.000 0.000 0.000 0.000
C9 C4 #5 C5 #6 H17 64 37 37 5 0 179.769 0.000 0.000 7.000 0.000
C9 C8 #9 N1 #1 H14 64 63 39 23 0 179.798 0.000 0.000 4.000 0.000
C9 C8 #9 C7 #8 H19 64 63 37 5 0 -179.973 0.000 0.000 7.000 0.000
C10 N11 #2 C12 #12 H25 1 8 1 5 0 177.646 0.002 0.393 -0.385 0.562
C10 N11 #2 C12 #12 H26 1 8 1 5 0 59.965 0.006 0.393 -0.385 0.562
C10 N11 #2 C12 #12 H27 1 8 1 5 0 -61.212 -0.004 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H22 1 8 1 5 0 -63.718 -0.021 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H23 1 8 1 5 0 178.827 0.000 0.393 -0.385 0.562
C10 N11 #2 C13 #13 H24 1 8 1 5 0 58.209 0.023 0.393 -0.385 0.562
C10 C3 #4 C2 #3 H15 1 64 63 5 0 1.086 0.003 0.000 7.000 0.000
C12 N11 #2 C10 #11 H20 1 8 1 5 0 -50.579 0.125 0.393 -0.385 0.562
C12 N11 #2 C10 #11 H21 1 8 1 5 0 67.318 -0.035 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H22 1 8 1 5 0 174.147 0.010 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H23 1 8 1 5 0 56.691 0.040 0.393 -0.385 0.562
C12 N11 #2 C13 #13 H24 1 8 1 5 0 -63.926 -0.022 0.393 -0.385 0.562
C13 N11 #2 C10 #11 H20 1 8 1 5 0 -172.722 0.016 0.393 -0.385 0.562
C13 N11 #2 C10 #11 H21 1 8 1 5 0 -54.824 0.063 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H25 1 8 1 5 0 -59.060 0.015 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H26 1 8 1 5 0 -176.741 0.003 0.393 -0.385 0.562
C13 N11 #2 C12 #12 H27 1 8 1 5 0 62.082 -0.010 0.393 -0.385 0.562
H14 N1 #1 C2 #3 H15 23 39 63 5 0 0.147 0.000 0.000 4.000 0.000
H16 C4 #5 C5 #6 H17 5 37 37 5 0 0.454 0.000 0.000 7.000 0.000
H17 C5 #6 C6 #7 H18 5 37 37 5 0 0.169 0.000 0.000 7.000 0.000
H18 C6 #7 C7 #8 H19 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0259
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.740 20.383 44.863 -24.480 -1.648 0.005
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N11 #2 N1 #1 4.526 -0.050 0.015 -0.065 -1.951 4.006 0.072
C2 #3 N11 #2 3.543 0.069 0.436 -0.367 16.933 4.115 0.069
C4 #5 N1 #1 3.552 0.050 0.397 -0.348 -0.344 4.095 0.069
C4 #5 N11 #2 3.562 0.055 0.410 -0.354 11.171 4.115 0.069
C4 #5 C2 #3 3.656 0.037 0.368 -0.331 3.040 4.193 0.068
C5 #6 N1 #1 4.121 -0.069 0.064 -0.132 -0.397 4.095 0.069
C5 #6 C2 #3 4.617 -0.053 0.019 -0.072 3.219 4.193 0.068
C5 #6 C3 #4 3.828 -0.034 0.212 -0.246 1.744 4.193 0.068
C6 #7 N1 #1 3.722 -0.030 0.227 -0.257 -0.329 4.095 0.069
C6 #7 C2 #3 4.600 -0.053 0.020 -0.074 3.231 4.193 0.068
C6 #7 C3 #4 4.212 -0.068 0.064 -0.132 2.115 4.193 0.068
C7 #8 C2 #3 3.622 0.060 0.411 -0.352 3.068 4.193 0.068
C7 #8 C3 #4 3.629 0.055 0.402 -0.347 1.838 4.193 0.068
C7 #8 C4 #5 2.825 3.565 5.296 -1.730 1.949 4.193 0.068
C8 #9 N11 #2 4.409 -0.060 0.028 -0.088 9.145 4.115 0.069
C8 #9 C5 #6 2.765 4.391 6.374 -1.983 2.012 4.193 0.068
C9 #10 N11 #2 3.217 0.598 1.281 -0.683 0.000 4.115 0.069
C9 #10 C6 #7 2.805 3.822 5.631 -1.810 0.000 4.193 0.068
C10 #11 N1 #1 3.688 -0.051 0.172 -0.223 0.998 3.961 0.070
C10 #11 C4 #5 3.321 0.281 0.783 -0.502 -4.997 4.075 0.067
C10 #11 C5 #6 4.702 -0.042 0.010 -0.052 -4.727 4.075 0.067
C10 #11 C8 #9 3.742 -0.038 0.194 -0.232 -4.491 4.075 0.067
C12 #12 C3 #4 3.733 -0.036 0.199 -0.236 -3.217 4.075 0.067
C12 #12 C4 #5 4.614 -0.046 0.013 -0.059 -2.883 4.075 0.067
C12 #12 C9 #10 4.497 -0.051 0.018 -0.070 0.000 4.075 0.067
C13 #13 C2 #3 3.627 -0.001 0.283 -0.284 -7.353 4.075 0.067
C13 #13 C3 #4 2.997 1.332 2.304 -0.972 -3.995 4.075 0.067
C13 #13 C4 #5 4.451 -0.053 0.021 -0.075 -2.988 4.075 0.067
C13 #13 C9 #10 3.862 -0.058 0.131 -0.189 0.000 4.075 0.067
H14 #14 C3 #4 3.206 -0.026 0.067 -0.092 -3.738 3.403 0.031
H14 #14 C7 #8 2.858 0.068 0.263 -0.195 -3.469 3.403 0.031
H14 #14 C9 #10 3.200 -0.025 0.068 -0.094 0.000 3.403 0.031
H15 #15 C8 #9 3.267 0.024 0.154 -0.130 -1.708 3.793 0.025
H15 #15 C9 #10 3.326 0.009 0.125 -0.116 0.000 3.793 0.025
H15 #15 C10 #11 3.010 0.068 0.248 -0.180 5.507 3.599 0.028
H15 #15 C13 #13 3.843 -0.025 0.012 -0.037 3.455 3.599 0.028
H15 #15 H14 #14 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021
H16 #16 N11 #2 3.148 0.031 0.181 -0.150 -12.617 3.667 0.028
H16 #16 C3 #4 2.953 0.227 0.476 -0.249 -2.252 3.793 0.025
H16 #16 C6 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H16 #16 C7 #8 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025
H16 #16 C8 #9 3.399 -0.004 0.096 -0.101 -1.642 3.793 0.025
H16 #16 C10 #11 3.139 0.015 0.152 -0.137 7.044 3.599 0.028
H17 #17 C7 #8 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H17 #17 C8 #9 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025
H17 #17 C9 #10 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025
H17 #17 H16 #16 2.482 0.053 0.191 -0.138 2.213 2.970 0.022
H18 #18 C4 #5 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H18 #18 C8 #9 3.384 -0.002 0.101 -0.103 -1.649 3.793 0.025
H18 #18 C9 #10 3.892 -0.024 0.018 -0.041 0.000 3.793 0.025
H18 #18 H17 #17 2.471 0.059 0.201 -0.143 2.223 2.970 0.022
H19 #19 N1 #1 2.858 0.223 0.493 -0.269 0.427 3.633 0.028
H19 #19 C4 #5 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025
H19 #19 C5 #6 3.413 -0.006 0.091 -0.098 -1.618 3.793 0.025
H19 #19 C9 #10 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025
H19 #19 H14 #14 2.810 -0.021 0.019 -0.041 4.703 2.792 0.021
H19 #19 H18 #18 2.488 0.050 0.186 -0.136 2.208 2.970 0.022
H20 #20 C2 #3 3.269 0.024 0.153 -0.129 0.000 3.793 0.025
H20 #20 C4 #5 3.237 0.034 0.172 -0.138 0.000 3.793 0.025
H20 #20 C9 #10 2.862 0.353 0.658 -0.304 0.000 3.793 0.025
H20 #20 C12 #12 2.577 0.771 1.258 -0.486 0.000 3.599 0.028
H20 #20 C13 #13 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028
H20 #20 H16 #16 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022
H21 #21 C2 #3 2.714 0.682 1.109 -0.428 0.000 3.793 0.025
H21 #21 C9 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H21 #21 C12 #12 2.729 0.377 0.714 -0.337 0.000 3.599 0.028
H21 #21 C13 #13 2.667 0.511 0.902 -0.391 0.000 3.599 0.028
H21 #21 H15 #15 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022
H22 #22 N1 #1 3.856 -0.025 0.013 -0.038 0.000 3.633 0.028
H22 #22 C2 #3 3.086 0.108 0.295 -0.188 0.000 3.793 0.025
H22 #22 C3 #4 2.710 0.694 1.126 -0.432 0.000 3.793 0.025
H22 #22 C8 #9 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H22 #22 C9 #10 3.417 -0.007 0.090 -0.097 0.000 3.793 0.025
H22 #22 C10 #11 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H22 #22 C12 #12 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H22 #22 H21 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H23 #23 C3 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H23 #23 C10 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H23 #23 C12 #12 2.624 0.623 1.057 -0.433 0.000 3.599 0.028
H24 #24 C2 #3 3.785 -0.025 0.025 -0.050 0.000 3.793 0.025
H24 #24 C3 #4 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025
H24 #24 C10 #11 2.705 0.425 0.782 -0.357 0.000 3.599 0.028
H24 #24 C12 #12 2.708 0.418 0.772 -0.354 0.000 3.599 0.028
H24 #24 H21 #21 2.472 0.059 0.201 -0.142 0.000 2.970 0.022
H25 #25 C10 #11 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H25 #25 C13 #13 2.646 0.564 0.975 -0.411 0.000 3.599 0.028
H25 #25 H23 #23 2.397 0.110 0.283 -0.174 0.000 2.970 0.022
H25 #25 H24 #24 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H26 #26 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025
H26 #26 C10 #11 2.658 0.533 0.932 -0.399 0.000 3.599 0.028
H26 #26 C13 #13 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028
H26 #26 H20 #20 2.356 0.148 0.342 -0.194 0.000 2.970 0.022
H26 #26 H21 #21 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022
H27 #27 C10 #11 2.691 0.454 0.822 -0.368 0.000 3.599 0.028
H27 #27 C13 #13 2.694 0.449 0.815 -0.366 0.000 3.599 0.028
H27 #27 H20 #20 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022
H27 #27 H21 #21 2.559 0.021 0.135 -0.114 0.000 2.970 0.022
H27 #27 H23 #23 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022
H27 #27 H24 #24 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY 981051408
New Structure Name/Conformational Index: CONBAI
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 12
PI PAIR ON SP2-N 16
SUBRING 3 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN
N3 #5 NC=O C3 #6 CR C4 #7 C=ON O4 #8 O=CN
C5 #9 CR4R F5 #10 F C6 #11 CR4R N1_ #12 NC=O
C1_ #13 CR C2_ #14 CONN O2_ #15 O=CN N3_ #16 NC=O
C3_ #17 CR C4_ #18 C=ON O4_ #19 O=CN C5_ #20 CR4R
F5_ #21 F C6_ #22 CR4R H11 #23 HC H12 #24 HC
H13 #25 HC H31 #26 HC H32 #27 HC H33 #28 HC
H6 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC
H34 #33 HC H35 #34 HC H36 #35 HC H6_ #36 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7
N3 #5 10 C3 #6 1 C4 #7 3 O4 #8 7
C5 #9 20 F5 #10 11 C6 #11 20 N1_ #12 10
C1_ #13 1 C2_ #14 3 O2_ #15 7 N3_ #16 10
C3_ #17 1 C4_ #18 3 O4_ #19 7 C5_ #20 20
F5_ #21 11 C6_ #22 20 H11 #23 5 H12 #24 5
H13 #25 5 H31 #26 5 H32 #27 5 H33 #28 5
H6 #29 5 H14 #30 5 H15 #31 5 H16 #32 5
H34 #33 5 H35 #34 5 H36 #35 5 H6_ #36 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000
N3 #5 0.000 C3 #6 0.000 C4 #7 0.000 O4 #8 0.000
C5 #9 0.000 F5 #10 0.000 C6 #11 0.000 N1_ #12 0.000
C1_ #13 0.000 C2_ #14 0.000 O2_ #15 0.000 N3_ #16 0.000
C3_ #17 0.000 C4_ #18 0.000 O4_ #19 0.000 C5_ #20 0.000
F5_ #21 0.000 C6_ #22 0.000 H11 #23 0.000 H12 #24 0.000
H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000
H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.585 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570
N3 #5 -0.420 C3 #6 0.300 C4 #7 0.577 O4 #8 -0.570
C5 #9 0.351 F5 #10 -0.298 C6 #11 0.225 N1_ #12 -0.585
C1_ #13 0.300 C2_ #14 0.690 O2_ #15 -0.570 N3_ #16 -0.420
C3_ #17 0.300 C4_ #18 0.577 O4_ #19 -0.570 C5_ #20 0.351
F5_ #21 -0.298 C6_ #22 0.225 H11 #23 0.000 H12 #24 0.000
H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000
H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -127.16491
Bond Stretching 4.01585
Angle Bending 13.67081
Out-of-Plane Bending -0.31985
Stretch-Bend -2.49314
Bond Torsion
Rotatable Bonds -5.19626
Ring Bonds 1.96319
Total Torsion -3.23307
Nonbonded
vdW Repulsion 80.98323
vdW Attraction -50.02360
Net vdW 30.95963
Electrostatic -169.76513
RMS gradient = 3.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 1 0 1.459 1.436 0.023 0.163 4.664
N1 #1 C2 #3 10 3 0 1.390 1.369 0.021 0.180 5.829
N1 #1 C6 #11 10 20 0 1.479 1.456 0.023 0.152 4.240
C1 #2 H11 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #2 H12 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #2 H13 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 O2 #4 3 7 0 1.231 1.222 0.009 0.081 12.950
C2 #3 N3 #5 3 10 0 1.393 1.369 0.024 0.228 5.829
N3 #5 C3 #6 10 1 0 1.455 1.436 0.019 0.115 4.664
N3 #5 C4 #7 10 3 0 1.404 1.369 0.035 0.483 5.829
C3 #6 H31 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #6 H32 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H33 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 O4 #8 3 7 0 1.239 1.222 0.017 0.257 12.950
C4 #7 C5 #9 3 20 0 1.543 1.530 0.013 0.041 3.298
C5 #9 F5 #10 20 11 0 1.363 1.348 0.015 0.104 6.339
C5 #9 C6 #11 20 20 0 1.539 1.526 0.013 0.044 3.663
C5 #9 C5_ #20 20 20 0 1.566 1.526 0.040 0.389 3.663
C6 #11 C6_ #22 20 20 0 1.551 1.526 0.025 0.161 3.663
C6 #11 H6 #29 20 5 0 1.097 1.093 0.004 0.007 4.852
N1_ #12 C1_ #13 10 1 0 1.457 1.436 0.021 0.137 4.664
N1_ #12 C2_ #14 10 3 0 1.388 1.369 0.019 0.143 5.829
N1_ #12 C6_ #22 10 20 0 1.473 1.456 0.017 0.087 4.240
C1_ #13 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C1_ #13 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C1_ #13 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766
C2_ #14 O2_ #15 3 7 0 1.231 1.222 0.009 0.078 12.950
C2_ #14 N3_ #16 3 10 0 1.393 1.369 0.024 0.224 5.829
N3_ #16 C3_ #17 10 1 0 1.454 1.436 0.018 0.103 4.664
N3_ #16 C4_ #18 10 3 0 1.401 1.369 0.032 0.412 5.829
C3_ #17 H34 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C3_ #17 H35 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C3_ #17 H36 #35 1 5 0 1.094 1.093 0.001 0.001 4.766
C4_ #18 O4_ #19 3 7 0 1.239 1.222 0.017 0.252 12.950
C4_ #18 C5_ #20 3 20 0 1.549 1.530 0.019 0.080 3.298
C5_ #20 F5_ #21 20 11 0 1.360 1.348 0.012 0.061 6.339
C5_ #20 C6_ #22 20 20 0 1.532 1.526 0.006 0.010 3.663
C6_ #22 H6_ #36 20 5 0 1.100 1.093 0.007 0.017 4.852
TOTAL BOND STRAIN ENERGY = 4.0159
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 116.284 119.600 -3.316 0.202 0.821
C1 N1 #1 C6 1 10 20 0 117.562 119.679 -2.117 0.096 0.960
C2 N1 #1 C6 3 10 20 0 124.978 122.540 2.438 0.120 0.936
N1 C1 #2 H11 10 1 5 0 108.969 107.646 1.323 0.028 0.740
N1 C1 #2 H12 10 1 5 0 109.344 107.646 1.698 0.046 0.740
N1 C1 #2 H13 10 1 5 0 110.801 107.646 3.155 0.158 0.740
H11 C1 #2 H12 5 1 5 0 109.049 108.836 0.213 0.001 0.516
H11 C1 #2 H13 5 1 5 0 109.749 108.836 0.913 0.009 0.516
H12 C1 #2 H13 5 1 5 0 108.903 108.836 0.067 0.000 0.516
N1 C2 #3 O2 10 3 7 0 120.642 127.152 -6.510 0.881 0.907
N1 C2 #3 N3 10 3 10 0 117.032 114.923 2.109 0.155 1.612
O2 C2 #3 N3 7 3 10 0 122.326 127.152 -4.826 0.479 0.907
C2 N3 #5 C3 3 10 1 0 116.812 119.600 -2.788 0.143 0.821
C2 N3 #5 C4 3 10 3 0 127.197 120.274 6.923 0.709 0.709
C3 N3 #5 C4 1 10 3 0 115.837 119.600 -3.763 0.262 0.821
N3 C3 #6 H31 10 1 5 0 108.230 107.646 0.584 0.006 0.740
N3 C3 #6 H32 10 1 5 0 111.841 107.646 4.195 0.277 0.740
N3 C3 #6 H33 10 1 5 0 110.683 107.646 3.037 0.146 0.740
H31 C3 #6 H32 5 1 5 0 108.966 108.836 0.130 0.000 0.516
H31 C3 #6 H33 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H32 C3 #6 H33 5 1 5 0 108.218 108.836 -0.618 0.004 0.516
N3 C4 #7 O4 10 3 7 0 121.151 127.152 -6.001 0.746 0.907
N3 C4 #7 C5 10 3 20 0 116.470 115.213 1.257 0.035 1.019
O4 C4 #7 C5 7 3 20 0 122.369 129.492 -7.122 0.832 0.713
C4 C5 #9 F5 3 20 11 0 108.548 109.849 -1.301 0.044 1.184
C4 C5 #9 C6 3 20 20 0 115.659 118.273 -2.614 0.129 0.849
C4 C5 #9 C5_ 3 20 20 0 116.867 118.273 -1.406 0.037 0.849
F5 C5 #9 C6 11 20 20 0 112.317 116.673 -4.356 0.450 1.051
F5 C5 #9 C5_ 11 20 20 0 114.358 116.673 -2.315 0.126 1.051
C6 C5 #9 C5_ 20 20 20 4 88.060 90.294 -2.234 0.128 1.149
N1 C6 #11 C5 10 20 20 0 114.846 113.170 1.676 0.063 1.032
N1 C6 #11 C6_ 10 20 20 0 117.800 113.170 4.630 0.469 1.032
N1 C6 #11 H6 10 20 5 0 109.853 112.010 -2.157 0.069 0.663
C5 C6 #11 C6_ 20 20 20 4 87.126 90.294 -3.168 0.258 1.149
C5 C6 #11 H6 20 20 5 0 112.760 113.940 -1.180 0.017 0.564
C6_ C6 #11 H6 20 20 5 0 112.921 113.940 -1.019 0.013 0.564
C1_ N1_ #12 C2_ 1 10 3 0 117.619 119.600 -1.981 0.072 0.821
C1_ N1_ #12 C6_ 1 10 20 0 117.268 119.679 -2.411 0.124 0.960
C2_ N1_ #12 C6_ 3 10 20 0 124.629 122.540 2.089 0.088 0.936
N1_ C1_ #13 H14 10 1 5 0 108.500 107.646 0.854 0.012 0.740
N1_ C1_ #13 H15 10 1 5 0 110.528 107.646 2.882 0.132 0.740
N1_ C1_ #13 H16 10 1 5 0 109.948 107.646 2.302 0.085 0.740
H14 C1_ #13 H15 5 1 5 0 109.217 108.836 0.381 0.002 0.516
H14 C1_ #13 H16 5 1 5 0 109.828 108.836 0.992 0.011 0.516
H15 C1_ #13 H16 5 1 5 0 108.809 108.836 -0.027 0.000 0.516
N1_ C2_ #14 O2_ 10 3 7 0 121.081 127.152 -6.071 0.764 0.907
N1_ C2_ #14 N3_ 10 3 10 0 116.732 114.923 1.809 0.114 1.612
O2_ C2_ #14 N3_ 7 3 10 0 122.187 127.152 -4.965 0.507 0.907
C2_ N3_ #16 C3_ 3 10 1 0 116.579 119.600 -3.021 0.168 0.821
C2_ N3_ #16 C4_ 3 10 3 0 126.278 120.274 6.004 0.537 0.709
C3_ N3_ #16 C4_ 1 10 3 0 116.432 119.600 -3.168 0.185 0.821
N3_ C3_ #17 H34 10 1 5 0 111.362 107.646 3.716 0.218 0.740
N3_ C3_ #17 H35 10 1 5 0 108.371 107.646 0.725 0.008 0.740
N3_ C3_ #17 H36 10 1 5 0 110.735 107.646 3.089 0.151 0.740
H34 C3_ #17 H35 5 1 5 0 109.104 108.836 0.268 0.001 0.516
H34 C3_ #17 H36 5 1 5 0 108.329 108.836 -0.507 0.003 0.516
H35 C3_ #17 H36 5 1 5 0 108.897 108.836 0.061 0.000 0.516
N3_ C4_ #18 O4_ 10 3 7 0 121.254 127.152 -5.898 0.720 0.907
N3_ C4_ #18 C5_ 10 3 20 0 116.782 115.213 1.569 0.054 1.019
O4_ C4_ #18 C5_ 7 3 20 0 121.963 129.492 -7.529 0.933 0.713
C5 C5_ #20 C4_ 20 20 3 0 116.662 118.273 -1.611 0.049 0.849
C5 C5_ #20 F5_ 20 20 11 0 115.270 116.673 -1.403 0.046 1.051
C5 C5_ #20 C6_ 20 20 20 4 86.853 90.294 -3.441 0.305 1.149
C4_ C5_ #20 F5_ 3 20 11 0 108.018 109.849 -1.831 0.088 1.184
C4_ C5_ #20 C6_ 3 20 20 0 115.088 118.273 -3.185 0.193 0.849
F5_ C5_ #20 C6_ 11 20 20 0 113.994 116.673 -2.679 0.168 1.051
C6 C6_ #22 N1_ 20 20 10 0 117.905 113.170 4.735 0.490 1.032
C6 C6_ #22 C5_ 20 20 20 4 88.842 90.294 -1.452 0.054 1.149
C6 C6_ #22 H6_ 20 20 5 0 112.050 113.940 -1.890 0.045 0.564
N1_ C6_ #22 C5_ 10 20 20 0 114.873 113.170 1.703 0.065 1.032
N1_ C6_ #22 H6_ 10 20 5 0 110.551 112.010 -1.459 0.031 0.663
C5_ C6_ #22 H6_ 20 20 5 0 111.003 113.940 -2.937 0.109 0.564
TOTAL ANGLE STRAIN ENERGY = 13.6708
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 116.284 -3.316 0.023 0.004 -0.021
C2 N1 #1 C1 3 10 1 0 116.284 -3.316 0.021 -0.060 0.340
C1 N1 #1 C6 1 10 20 0 117.562 -2.117 0.023 -0.036 0.300
C6 N1 #1 C1 20 10 1 0 117.562 -2.117 0.023 -0.036 0.300
C2 N1 #1 C6 3 10 20 0 124.978 2.438 0.021 0.039 0.300
C6 N1 #1 C2 20 10 3 0 124.978 2.438 0.023 0.042 0.300
N1 C1 #2 H11 10 1 5 0 108.969 1.323 0.023 0.020 0.261
H11 C1 #2 N1 5 1 10 0 108.969 1.323 0.001 0.000 0.043
N1 C1 #2 H12 10 1 5 0 109.344 1.698 0.023 0.025 0.261
H12 C1 #2 N1 5 1 10 0 109.344 1.698 0.002 0.000 0.043
N1 C1 #2 H13 10 1 5 0 110.801 3.155 0.023 0.047 0.261
H13 C1 #2 N1 5 1 10 0 110.801 3.155 0.000 0.000 0.043
H11 C1 #2 H12 5 1 5 0 109.049 0.213 0.001 0.000 0.115
H12 C1 #2 H11 5 1 5 0 109.049 0.213 0.002 0.000 0.115
H11 C1 #2 H13 5 1 5 0 109.749 0.913 0.001 0.000 0.115
H13 C1 #2 H11 5 1 5 0 109.749 0.913 0.000 0.000 0.115
H12 C1 #2 H13 5 1 5 0 108.903 0.067 0.002 0.000 0.115
H13 C1 #2 H12 5 1 5 0 108.903 0.067 0.000 0.000 0.115
N1 C2 #3 O2 10 3 7 0 120.642 -6.510 0.021 -0.122 0.353
O2 C2 #3 N1 7 3 10 0 120.642 -6.510 0.009 -0.119 0.771
N1 C2 #3 N3 10 3 10 0 117.032 2.109 0.021 0.118 1.050
N3 C2 #3 N1 10 3 10 0 117.032 2.109 0.024 0.133 1.050
O2 C2 #3 N3 7 3 10 0 122.326 -4.826 0.009 -0.088 0.771
N3 C2 #3 O2 10 3 7 0 122.326 -4.826 0.024 -0.102 0.353
C2 N3 #5 C3 3 10 1 0 116.812 -2.788 0.024 -0.057 0.340
C3 N3 #5 C2 1 10 3 0 116.812 -2.788 0.019 0.003 -0.021
C2 N3 #5 C4 3 10 3 0 127.197 6.923 0.024 -0.091 -0.219
C4 N3 #5 C2 3 10 3 0 127.197 6.923 0.035 -0.134 -0.219
C3 N3 #5 C4 1 10 3 0 115.837 -3.763 0.019 0.004 -0.021
C4 N3 #5 C3 3 10 1 0 115.837 -3.763 0.035 -0.113 0.340
N3 C3 #6 H31 10 1 5 0 108.230 0.584 0.019 0.007 0.261
H31 C3 #6 N3 5 1 10 0 108.230 0.584 0.002 0.000 0.043
N3 C3 #6 H32 10 1 5 0 111.841 4.195 0.019 0.052 0.261
H32 C3 #6 N3 5 1 10 0 111.841 4.195 0.001 0.000 0.043
N3 C3 #6 H33 10 1 5 0 110.683 3.037 0.019 0.038 0.261
H33 C3 #6 N3 5 1 10 0 110.683 3.037 0.002 0.001 0.043
H31 C3 #6 H32 5 1 5 0 108.966 0.130 0.002 0.000 0.115
H32 C3 #6 H31 5 1 5 0 108.966 0.130 0.001 0.000 0.115
H31 C3 #6 H33 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H33 C3 #6 H31 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H32 C3 #6 H33 5 1 5 0 108.218 -0.618 0.001 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.218 -0.618 0.002 0.000 0.115
N3 C4 #7 O4 10 3 7 0 121.151 -6.001 0.035 -0.187 0.353
O4 C4 #7 N3 7 3 10 0 121.151 -6.001 0.017 -0.196 0.771
N3 C4 #7 C5 10 3 20 0 116.470 1.257 0.035 0.033 0.300
C5 C4 #7 N3 20 3 10 0 116.470 1.257 0.013 0.013 0.300
O4 C4 #7 C5 7 3 20 0 122.369 -7.122 0.017 -0.262 0.865
C5 C4 #7 O4 20 3 7 0 122.369 -7.122 0.013 0.043 -0.181
C4 C5 #9 F5 3 20 11 0 108.548 -1.301 0.013 -0.013 0.300
F5 C5 #9 C4 11 20 3 0 108.548 -1.301 0.015 -0.015 0.300
C4 C5 #9 C6 3 20 20 0 115.659 -2.614 0.013 -0.026 0.300
C6 C5 #9 C4 20 20 3 0 115.659 -2.614 0.013 -0.026 0.300
C4 C5 #9 C5_ 3 20 20 0 116.867 -1.406 0.013 -0.014 0.300
C5_ C5 #9 C4 20 20 3 0 116.867 -1.406 0.040 -0.042 0.300
F5 C5 #9 C6 11 20 20 0 112.317 -4.356 0.015 -0.050 0.300
C6 C5 #9 F5 20 20 11 0 112.317 -4.356 0.013 -0.043 0.300
F5 C5 #9 C5_ 11 20 20 0 114.358 -2.315 0.015 -0.027 0.300
C5_ C5 #9 F5 20 20 11 0 114.358 -2.315 0.040 -0.070 0.300
C6 C5 #9 C5_ 20 20 20 4 88.060 -2.234 0.013 -0.021 0.283
C5_ C5 #9 C6 20 20 20 4 88.060 -2.234 0.040 -0.063 0.283
N1 C6 #11 C5 10 20 20 0 114.846 1.676 0.023 0.029 0.300
C5 C6 #11 N1 20 20 10 0 114.846 1.676 0.013 0.017 0.300
N1 C6 #11 C6_ 10 20 20 0 117.800 4.630 0.023 0.080 0.300
C6_ C6 #11 N1 20 20 10 0 117.800 4.630 0.025 0.088 0.300
N1 C6 #11 H6 10 20 5 0 109.853 -2.157 0.023 -0.037 0.300
H6 C6 #11 N1 5 20 10 0 109.853 -2.157 0.004 -0.002 0.100
C5 C6 #11 C6_ 20 20 20 4 87.126 -3.168 0.013 -0.029 0.283
C6_ C6 #11 C5 20 20 20 4 87.126 -3.168 0.025 -0.057 0.283
C5 C6 #11 H6 20 20 5 0 112.760 -1.180 0.013 -0.003 0.079
H6 C6 #11 C5 5 20 20 0 112.760 -1.180 0.004 -0.001 0.101
C6_ C6 #11 H6 20 20 5 0 112.921 -1.019 0.025 -0.005 0.079
H6 C6 #11 C6_ 5 20 20 0 112.921 -1.019 0.004 -0.001 0.101
C1_ N1_ #12 C2_ 1 10 3 0 117.619 -1.981 0.021 0.002 -0.021
C2_ N1_ #12 C1_ 3 10 1 0 117.619 -1.981 0.019 -0.032 0.340
C1_ N1_ #12 C6_ 1 10 20 0 117.268 -2.411 0.021 -0.037 0.300
C6_ N1_ #12 C1_ 20 10 1 0 117.268 -2.411 0.017 -0.031 0.300
C2_ N1_ #12 C6_ 3 10 20 0 124.629 2.089 0.019 0.030 0.300
C6_ N1_ #12 C2_ 20 10 3 0 124.629 2.089 0.017 0.027 0.300
N1_ C1_ #13 H14 10 1 5 0 108.500 0.854 0.021 0.012 0.261
H14 C1_ #13 N1_ 5 1 10 0 108.500 0.854 0.001 0.000 0.043
N1_ C1_ #13 H15 10 1 5 0 110.528 2.882 0.021 0.039 0.261
H15 C1_ #13 N1_ 5 1 10 0 110.528 2.882 0.001 0.000 0.043
N1_ C1_ #13 H16 10 1 5 0 109.948 2.302 0.021 0.031 0.261
H16 C1_ #13 N1_ 5 1 10 0 109.948 2.302 0.001 0.000 0.043
H14 C1_ #13 H15 5 1 5 0 109.217 0.381 0.001 0.000 0.115
H15 C1_ #13 H14 5 1 5 0 109.217 0.381 0.001 0.000 0.115
H14 C1_ #13 H16 5 1 5 0 109.828 0.992 0.001 0.000 0.115
H16 C1_ #13 H14 5 1 5 0 109.828 0.992 0.001 0.000 0.115
H15 C1_ #13 H16 5 1 5 0 108.809 -0.027 0.001 0.000 0.115
H16 C1_ #13 H15 5 1 5 0 108.809 -0.027 0.001 0.000 0.115
N1_ C2_ #14 O2_ 10 3 7 0 121.081 -6.071 0.019 -0.101 0.353
O2_ C2_ #14 N1_ 7 3 10 0 121.081 -6.071 0.009 -0.108 0.771
N1_ C2_ #14 N3_ 10 3 10 0 116.732 1.809 0.019 0.090 1.050
N3_ C2_ #14 N1_ 10 3 10 0 116.732 1.809 0.024 0.113 1.050
O2_ C2_ #14 N3_ 7 3 10 0 122.187 -4.965 0.009 -0.089 0.771
N3_ C2_ #14 O2_ 10 3 7 0 122.187 -4.965 0.024 -0.104 0.353
C2_ N3_ #16 C3_ 3 10 1 0 116.579 -3.021 0.024 -0.061 0.340
C3_ N3_ #16 C2_ 1 10 3 0 116.579 -3.021 0.018 0.003 -0.021
C2_ N3_ #16 C4_ 3 10 3 0 126.278 6.004 0.024 -0.078 -0.219
C4_ N3_ #16 C2_ 3 10 3 0 126.278 6.004 0.032 -0.107 -0.219
C3_ N3_ #16 C4_ 1 10 3 0 116.432 -3.168 0.018 0.003 -0.021
C4_ N3_ #16 C3_ 3 10 1 0 116.432 -3.168 0.032 -0.088 0.340
N3_ C3_ #17 H34 10 1 5 0 111.362 3.716 0.018 0.043 0.261
H34 C3_ #17 N3_ 5 1 10 0 111.362 3.716 0.001 0.000 0.043
N3_ C3_ #17 H35 10 1 5 0 108.371 0.725 0.018 0.008 0.261
H35 C3_ #17 N3_ 5 1 10 0 108.371 0.725 0.002 0.000 0.043
N3_ C3_ #17 H36 10 1 5 0 110.735 3.089 0.018 0.036 0.261
H36 C3_ #17 N3_ 5 1 10 0 110.735 3.089 0.001 0.000 0.043
H34 C3_ #17 H35 5 1 5 0 109.104 0.268 0.001 0.000 0.115
H35 C3_ #17 H34 5 1 5 0 109.104 0.268 0.002 0.000 0.115
H34 C3_ #17 H36 5 1 5 0 108.329 -0.507 0.001 0.000 0.115
H36 C3_ #17 H34 5 1 5 0 108.329 -0.507 0.001 0.000 0.115
H35 C3_ #17 H36 5 1 5 0 108.897 0.061 0.002 0.000 0.115
H36 C3_ #17 H35 5 1 5 0 108.897 0.061 0.001 0.000 0.115
N3_ C4_ #18 O4_ 10 3 7 0 121.254 -5.898 0.032 -0.169 0.353
O4_ C4_ #18 N3_ 7 3 10 0 121.254 -5.898 0.017 -0.191 0.771
N3_ C4_ #18 C5_ 10 3 20 0 116.782 1.569 0.032 0.038 0.300
C5_ C4_ #18 N3_ 20 3 10 0 116.782 1.569 0.019 0.022 0.300
O4_ C4_ #18 C5_ 7 3 20 0 121.963 -7.529 0.017 -0.274 0.865
C5_ C4_ #18 O4_ 20 3 7 0 121.963 -7.529 0.019 0.064 -0.181
C5 C5_ #20 C4_ 20 20 3 0 116.662 -1.611 0.040 -0.049 0.300
C4_ C5_ #20 C5 3 20 20 0 116.662 -1.611 0.019 -0.023 0.300
C5 C5_ #20 F5_ 20 20 11 0 115.270 -1.403 0.040 -0.042 0.300
F5_ C5_ #20 C5 11 20 20 0 115.270 -1.403 0.012 -0.012 0.300
C5 C5_ #20 C6_ 20 20 20 4 86.853 -3.441 0.040 -0.098 0.283
C6_ C5_ #20 C5 20 20 20 4 86.853 -3.441 0.006 -0.015 0.283
C4_ C5_ #20 F5_ 3 20 11 0 108.018 -1.831 0.019 -0.026 0.300
F5_ C5_ #20 C4_ 11 20 3 0 108.018 -1.831 0.012 -0.016 0.300
C4_ C5_ #20 C6_ 3 20 20 0 115.088 -3.185 0.019 -0.045 0.300
C6_ C5_ #20 C4_ 20 20 3 0 115.088 -3.185 0.006 -0.015 0.300
F5_ C5_ #20 C6_ 11 20 20 0 113.994 -2.679 0.012 -0.024 0.300
C6_ C5_ #20 F5_ 20 20 11 0 113.994 -2.679 0.006 -0.012 0.300
C6 C6_ #22 N1_ 20 20 10 0 117.905 4.735 0.025 0.090 0.300
N1_ C6_ #22 C6 10 20 20 0 117.905 4.735 0.017 0.061 0.300
C6 C6_ #22 C5_ 20 20 20 4 88.842 -1.452 0.025 -0.026 0.283
C5_ C6_ #22 C6 20 20 20 4 88.842 -1.452 0.006 -0.006 0.283
C6 C6_ #22 H6_ 20 20 5 0 112.050 -1.890 0.025 -0.010 0.079
H6_ C6_ #22 C6 5 20 20 0 112.050 -1.890 0.007 -0.003 0.101
N1_ C6_ #22 C5_ 10 20 20 0 114.873 1.703 0.017 0.022 0.300
C5_ C6_ #22 N1_ 20 20 10 0 114.873 1.703 0.006 0.008 0.300
N1_ C6_ #22 H6_ 10 20 5 0 110.551 -1.459 0.017 -0.019 0.300
H6_ C6_ #22 N1_ 5 20 10 0 110.551 -1.459 0.007 -0.003 0.100
C5_ C6_ #22 H6_ 20 20 5 0 111.003 -2.937 0.006 -0.004 0.079
H6_ C6_ #22 C5_ 5 20 20 0 111.003 -2.937 0.007 -0.005 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -2.4931
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C6 #11 1 10 3 20 -10.413 -0.048 -0.020
C1 N1 C6 C2 #3 1 10 20 3 10.533 -0.049 -0.020
C2 N1 C6 C1 #2 3 10 20 1 -11.407 -0.057 -0.020
N1 C2 O2 N3 #5 10 3 7 10 -0.216 0.000 0.113
N1 C2 N3 O2 #4 10 3 10 7 0.209 0.000 0.113
O2 C2 N3 N1 #1 7 3 10 10 -0.220 0.000 0.113
C2 N3 C3 C4 #7 3 10 1 3 -3.758 -0.006 -0.020
C2 N3 C4 C3 #6 3 10 3 1 4.212 -0.008 -0.020
C3 N3 C4 C2 #3 1 10 3 3 -3.727 -0.006 -0.020
N3 C4 O4 C5 #9 10 3 7 20 -0.999 0.003 0.129
N3 C4 C5 O4 #8 10 3 20 7 0.955 0.003 0.129
O4 C4 C5 N3 #5 7 3 20 10 -1.013 0.003 0.129
C1_ N1_ C2_ C6_ #22 1 10 3 20 6.755 -0.020 -0.020
C1_ N1_ C6_ C2_ #14 1 10 20 3 -6.733 -0.020 -0.020
C2_ N1_ C6_ C1_ #13 3 10 20 1 7.277 -0.023 -0.020
N1_ C2_ O2_ N3_ #16 10 3 7 10 0.059 0.000 0.113
N1_ C2_ N3_ O2_ #15 10 3 10 7 0.000 0.000 0.113
O2_ C2_ N3_ N1_ #12 7 3 10 10 0.060 0.000 0.113
C2_ N3_ C3_ C4_ #18 3 10 1 3 8.093 -0.029 -0.020
C2_ N3_ C4_ C3_ #17 3 10 3 1 -8.985 -0.035 -0.020
C3_ N3_ C4_ C2_ #14 1 10 3 3 8.083 -0.029 -0.020
N3_ C4_ O4_ C5_ #20 10 3 7 20 -0.276 0.000 0.129
N3_ C4_ C5_ O4_ #19 10 3 20 7 0.264 0.000 0.129
O4_ C4_ C5_ N3_ #16 7 3 20 10 -0.278 0.000 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3199
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 N3 #5 C3 10 3 10 1 0 -177.960 0.008 0.000 6.000 0.000
N1 C2 #3 N3 #5 C4 10 3 10 3 0 -2.680 0.013 0.000 6.000 0.000
N1 C6 #11 C5 #9 C4 10 20 20 3 0 21.938 0.141 0.000 0.000 0.200
N1 C6 #11 C5 #9 F5 10 20 20 11 0 147.295 0.114 0.000 0.000 0.200
N1 C6 #11 C5 #9 C5_ 10 20 20 20 0 -97.100 0.136 0.000 0.000 0.200
N1 C6 #11 C6_ #22 N1_ 10 20 20 10 0 -23.886 0.131 0.000 0.000 0.200
N1 C6 #11 C6_ #22 C5_ 10 20 20 20 0 93.845 0.120 0.000 0.000 0.200
N1 C6 #11 C6_ #22 H6_ 10 20 20 5 0 -153.908 0.080 0.000 0.000 0.200
C1 N1 #1 C2 #3 O2 1 10 3 7 0 -6.625 -0.377 -0.319 6.294 -0.147
C1 N1 #1 C2 #3 N3 1 10 3 10 0 173.132 0.086 0.000 6.000 0.000
C1 N1 #1 C6 #11 C5 1 10 20 20 0 176.838 0.000 0.000 0.000 0.000
C1 N1 #1 C6 #11 C6_ 1 10 20 20 0 76.371 0.000 0.000 0.000 0.000
C1 N1 #1 C6 #11 H6 1 10 20 5 0 -54.812 0.000 0.000 0.000 0.000
C2 N1 #1 C1 #2 H11 3 10 1 5 0 66.062 -0.336 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H12 3 10 1 5 0 -53.044 -0.809 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H13 3 10 1 5 0 -173.087 0.013 -2.099 1.363 0.021
C2 N1 #1 C6 #11 C5 3 10 20 20 0 -16.054 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #11 C6_ 3 10 20 20 0 -116.521 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #11 H6 3 10 20 5 0 112.296 0.000 0.000 0.000 0.000
C2 N3 #5 C3 #6 H31 3 10 1 5 0 93.477 0.385 -2.099 1.363 0.021
C2 N3 #5 C3 #6 H32 3 10 1 5 0 -26.566 -1.703 -2.099 1.363 0.021
C2 N3 #5 C3 #6 H33 3 10 1 5 0 -147.318 0.243 -2.099 1.363 0.021
C2 N3 #5 C4 #7 O4 3 10 3 7 0 -168.722 -0.027 0.776 -0.585 -0.145
C2 N3 #5 C4 #7 C5 3 10 3 20 0 10.162 0.187 0.000 6.000 0.000
O2 C2 #3 N1 #1 C6 7 3 10 20 0 -173.881 0.068 0.000 6.000 0.000
O2 C2 #3 N3 #5 C3 7 3 10 1 0 1.793 -0.459 -0.319 6.294 -0.147
O2 C2 #3 N3 #5 C4 7 3 10 3 0 177.073 -0.002 0.776 -0.585 -0.145
N3 C2 #3 N1 #1 C6 10 3 10 20 0 5.876 0.063 0.000 6.000 0.000
N3 C4 #7 C5 #9 F5 10 3 20 11 0 -146.816 -0.175 0.000 0.000 -0.300
N3 C4 #7 C5 #9 C6 10 3 20 20 0 -19.548 -0.228 0.000 0.000 -0.300
N3 C4 #7 C5 #9 C5_ 10 3 20 20 0 82.064 -0.089 0.000 0.000 -0.300
C3 N3 #5 C4 #7 O4 1 10 3 7 0 6.598 -0.378 -0.319 6.294 -0.147
C3 N3 #5 C4 #7 C5 1 10 3 20 0 -174.519 0.055 0.000 6.000 0.000
C4 N3 #5 C3 #6 H31 3 10 1 5 0 -82.346 0.156 -2.099 1.363 0.021
C4 N3 #5 C3 #6 H32 3 10 1 5 0 157.610 0.125 -2.099 1.363 0.021
C4 N3 #5 C3 #6 H33 3 10 1 5 0 36.859 -1.392 -2.099 1.363 0.021
C4 C5 #9 C6 #11 C6_ 3 20 20 20 0 141.368 0.000 0.000 0.000 0.000
C4 C5 #9 C6 #11 H6 3 20 20 5 0 -104.940 0.071 0.000 0.000 0.083
C4 C5 #9 C5_ #20 C4_ 3 20 20 3 0 -23.985 0.131 0.000 0.000 0.200
C4 C5 #9 C5_ #20 F5_ 3 20 20 11 0 104.316 0.168 0.000 0.000 0.200
C4 C5 #9 C5_ #20 C6_ 3 20 20 20 0 -140.572 0.000 0.000 0.000 0.000
O4 C4 #7 C5 #9 F5 7 3 20 11 0 32.053 0.291 0.000 0.400 0.400
O4 C4 #7 C5 #9 C6 7 3 20 20 0 159.321 0.000 0.000 0.000 0.000
O4 C4 #7 C5 #9 C5_ 7 3 20 20 0 -99.068 0.000 0.000 0.000 0.000
C5 C6 #11 C6_ #22 N1_ 20 20 20 10 0 -140.574 0.147 0.000 0.000 0.200
C5 C6 #11 C6_ #22 C5_ 20 20 20 20 4 -22.843 0.000 0.000 0.000 0.000
C5 C6 #11 C6_ #22 H6_ 20 20 20 5 0 89.403 0.120 -0.057 0.000 0.307
C5 C5_ #20 C4_ #18 N3_ 20 20 3 10 0 -114.349 -0.293 0.000 0.000 -0.300
C5 C5_ #20 C4_ #18 O4_ 20 20 3 7 0 65.339 0.000 0.000 0.000 0.000
C5 C5_ #20 C6_ #22 C6 20 20 20 20 4 22.436 0.000 0.000 0.000 0.000
C5 C5_ #20 C6_ #22 N1_ 20 20 20 10 0 142.872 0.136 0.000 0.000 0.200
C5 C5_ #20 C6_ #22 H6_ 20 20 20 5 0 -90.796 0.132 -0.057 0.000 0.307
F5 C5 #9 C6 #11 C6_ 11 20 20 20 0 -93.275 0.117 0.000 0.000 0.200
F5 C5 #9 C6 #11 H6 11 20 20 5 0 20.417 0.148 0.000 0.000 0.200
F5 C5 #9 C5_ #20 C4_ 11 20 20 3 0 -152.358 0.088 0.000 0.000 0.200
F5 C5 #9 C5_ #20 F5_ 11 20 20 11 0 -24.058 0.131 0.000 0.000 0.200
F5 C5 #9 C5_ #20 C6_ 11 20 20 20 0 91.055 0.106 0.000 0.000 0.200
C6 N1 #1 C1 #2 H11 20 10 1 5 0 -125.702 0.293 0.000 0.000 0.300
C6 N1 #1 C1 #2 H12 20 10 1 5 0 115.191 0.295 0.000 0.000 0.300
C6 N1 #1 C1 #2 H13 20 10 1 5 0 -4.852 0.295 0.000 0.000 0.300
C6 C5 #9 C5_ #20 C4_ 20 20 20 3 0 93.955 0.000 0.000 0.000 0.000
C6 C5 #9 C5_ #20 F5_ 20 20 20 11 0 -137.745 0.160 0.000 0.000 0.200
C6 C5 #9 C5_ #20 C6_ 20 20 20 20 4 -22.633 0.000 0.000 0.000 0.000
C6 C6_ #22 N1_ #12 C1_ 20 20 10 1 0 -101.793 0.000 0.000 0.000 0.000
C6 C6_ #22 N1_ #12 C2_ 20 20 10 3 0 86.399 0.000 0.000 0.000 0.000
C6 C6_ #22 C5_ #20 C4_ 20 20 20 3 0 -95.629 0.000 0.000 0.000 0.000
C6 C6_ #22 C5_ #20 F5_ 20 20 20 11 0 138.763 0.156 0.000 0.000 0.200
N1_ C2_ #14 N3_ #16 C3_ 10 3 10 1 0 -172.897 0.092 0.000 6.000 0.000
N1_ C2_ #14 N3_ #16 C4_ 10 3 10 3 0 17.161 0.522 0.000 6.000 0.000
N1_ C6_ #22 C6 #11 H6 10 20 20 5 0 105.888 0.174 0.000 0.000 0.200
N1_ C6_ #22 C5_ #20 C4_ 10 20 20 3 0 24.808 0.127 0.000 0.000 0.200
N1_ C6_ #22 C5_ #20 F5_ 10 20 20 11 0 -100.800 0.154 0.000 0.000 0.200
C1_ N1_ #12 C2_ #14 O2_ 1 10 3 7 0 3.780 -0.437 -0.319 6.294 -0.147
C1_ N1_ #12 C2_ #14 N3_ 1 10 3 10 0 -176.154 0.027 0.000 6.000 0.000
C1_ N1_ #12 C6_ #22 C5_ 1 10 20 20 0 155.480 0.000 0.000 0.000 0.000
C1_ N1_ #12 C6_ #22 H6_ 1 10 20 5 0 28.916 0.000 0.000 0.000 0.000
C2_ N1_ #12 C1_ #13 H14 3 10 1 5 0 79.088 0.071 -2.099 1.363 0.021
C2_ N1_ #12 C1_ #13 H15 3 10 1 5 0 -40.641 -1.263 -2.099 1.363 0.021
C2_ N1_ #12 C1_ #13 H16 3 10 1 5 0 -160.783 0.094 -2.099 1.363 0.021
C2_ N1_ #12 C6_ #22 C5_ 3 10 20 20 0 -16.328 0.000 0.000 0.000 0.000
C2_ N1_ #12 C6_ #22 H6_ 3 10 20 5 0 -142.891 0.000 0.000 0.000 0.000
C2_ N3_ #16 C3_ #17 H34 3 10 1 5 0 29.688 -1.616 -2.099 1.363 0.021
C2_ N3_ #16 C3_ #17 H35 3 10 1 5 0 -90.326 0.330 -2.099 1.363 0.021
C2_ N3_ #16 C3_ #17 H36 3 10 1 5 0 150.293 0.207 -2.099 1.363 0.021
C2_ N3_ #16 C4_ #18 O4_ 3 10 3 7 0 173.410 -0.009 0.776 -0.585 -0.145
C2_ N3_ #16 C4_ #18 C5_ 3 10 3 20 0 -6.899 0.087 0.000 6.000 0.000
O2_ C2_ #14 N1_ #12 C6_ 7 3 10 20 0 175.561 0.036 0.000 6.000 0.000
O2_ C2_ #14 N3_ #16 C3_ 7 3 10 1 0 7.170 -0.362 -0.319 6.294 -0.147
O2_ C2_ #14 N3_ #16 C4_ 7 3 10 3 0 -162.772 -0.061 0.776 -0.585 -0.145
N3_ C2_ #14 N1_ #12 C6_ 10 3 10 20 0 -4.373 0.035 0.000 6.000 0.000
N3_ C4_ #18 C5_ #20 F5_ 10 3 20 11 0 113.919 -0.292 0.000 0.000 -0.300
N3_ C4_ #18 C5_ #20 C6_ 10 3 20 20 0 -14.722 -0.258 0.000 0.000 -0.300
C3_ N3_ #16 C4_ #18 O4_ 1 10 3 7 0 3.455 -0.442 -0.319 6.294 -0.147
C3_ N3_ #16 C4_ #18 C5_ 1 10 3 20 0 -176.854 0.018 0.000 6.000 0.000
C4_ N3_ #16 C3_ #17 H34 3 10 1 5 0 -159.358 0.108 -2.099 1.363 0.021
C4_ N3_ #16 C3_ #17 H35 3 10 1 5 0 80.629 0.112 -2.099 1.363 0.021
C4_ N3_ #16 C3_ #17 H36 3 10 1 5 0 -38.752 -1.328 -2.099 1.363 0.021
C4_ C5_ #20 C6_ #22 H6_ 3 20 20 5 0 151.139 0.039 0.000 0.000 0.083
O4_ C4_ #18 C5_ #20 F5_ 7 3 20 11 0 -66.392 0.347 0.000 0.400 0.400
O4_ C4_ #18 C5_ #20 C6_ 7 3 20 20 0 164.967 0.000 0.000 0.000 0.000
C5_ C5 #9 C6 #11 C6_ 20 20 20 20 4 22.331 0.000 0.000 0.000 0.000
C5_ C5 #9 C6 #11 H6 20 20 20 5 0 136.023 0.248 -0.057 0.000 0.307
C5_ C6_ #22 C6 #11 H6 20 20 20 5 0 -136.380 0.246 -0.057 0.000 0.307
F5_ C5_ #20 C6_ #22 H6_ 11 20 20 5 0 25.531 0.123 0.000 0.000 0.200
C6_ N1_ #12 C1_ #13 H14 20 10 1 5 0 -93.308 0.176 0.000 0.000 0.300
C6_ N1_ #12 C1_ #13 H15 20 10 1 5 0 146.963 0.174 0.000 0.000 0.300
C6_ N1_ #12 C1_ #13 H16 20 10 1 5 0 26.821 0.175 0.000 0.000 0.300
H6 C6 #11 C6_ #22 H6_ 5 20 20 5 0 -24.134 0.276 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = -3.2331
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-144.002 30.960 80.983 -50.024 -169.765 -5.196
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 C1 #2 2.679 1.861 3.026 -1.164 -15.613 3.747 0.067
N3 #5 C1 #2 3.687 -0.058 0.148 -0.206 -8.402 3.914 0.070
C3 #6 N1 #1 3.691 -0.058 0.147 -0.205 -11.691 3.914 0.070
C3 #6 O2 #4 2.720 1.556 2.612 -1.056 -15.379 3.747 0.067
C4 #7 N1 #1 2.877 1.514 2.577 -1.063 -28.730 3.938 0.070
C4 #7 C1 #2 4.326 -0.054 0.022 -0.076 13.139 3.961 0.068
C4 #7 O2 #4 3.615 -0.061 0.114 -0.174 -22.348 3.776 0.066
O4 #8 N1 #1 4.105 -0.054 0.019 -0.073 26.656 3.717 0.070
O4 #8 C2 #3 3.605 -0.060 0.118 -0.178 -26.798 3.776 0.066
O4 #8 C3 #6 2.694 1.743 2.865 -1.123 -15.525 3.747 0.067
C5 #9 C1 #2 3.882 -0.068 0.081 -0.149 6.672 3.938 0.068
C5 #9 C2 #3 2.955 1.132 2.036 -0.903 20.073 3.961 0.068
C5 #9 O2 #4 4.186 -0.049 0.016 -0.064 -15.685 3.747 0.067
C5 #9 C3 #6 3.828 -0.066 0.097 -0.163 6.764 3.938 0.068
F5 #10 N1 #1 3.662 -0.054 0.040 -0.093 11.697 3.568 0.055
F5 #10 N3 #5 3.570 -0.055 0.055 -0.110 8.613 3.568 0.055
F5 #10 O4 #8 2.728 0.201 0.669 -0.467 15.226 3.287 0.070
C6 #11 O2 #4 3.654 -0.065 0.091 -0.157 -8.622 3.747 0.067
C6 #11 N3 #5 2.874 1.425 2.456 -1.031 -8.051 3.914 0.070
C6 #11 C3 #6 4.326 -0.053 0.020 -0.073 5.124 3.938 0.068
C6 #11 O4 #8 3.740 -0.067 0.068 -0.135 -8.427 3.747 0.067
N1_ #12 N1 #1 2.980 0.843 1.654 -0.812 28.140 3.890 0.072
N1_ #12 C1 #2 3.181 0.312 0.848 -0.537 -18.044 3.914 0.070
N1_ #12 C2 #3 4.100 -0.066 0.041 -0.107 -32.302 3.938 0.070
N1_ #12 C5 #9 3.440 0.022 0.346 -0.324 -14.658 3.914 0.070
C1_ #13 N1 #1 3.955 -0.069 0.061 -0.130 -14.558 3.914 0.070
C1_ #13 C1 #2 3.698 -0.055 0.150 -0.204 7.979 3.938 0.068
C1_ #13 C6 #11 3.535 -0.014 0.260 -0.274 4.690 3.938 0.068
C2_ #14 N1 #1 3.398 0.064 0.429 -0.364 -38.885 3.938 0.070
C2_ #14 C1 #2 3.608 -0.031 0.218 -0.249 18.796 3.961 0.068
C2_ #14 C2 #3 4.172 -0.063 0.037 -0.100 37.451 3.984 0.068
C2_ #14 C5 #9 4.061 -0.066 0.049 -0.115 19.564 3.961 0.068
C2_ #14 C6 #11 3.452 0.039 0.371 -0.332 11.042 3.961 0.068
O2_ #15 C1 #2 4.228 -0.046 0.014 -0.060 -13.279 3.747 0.067
O2_ #15 C1_ #13 2.710 1.626 2.706 -1.081 -15.435 3.747 0.067
N3_ #16 N1 #1 3.335 0.085 0.478 -0.393 24.114 3.890 0.072
N3_ #16 C1 #2 3.977 -0.069 0.057 -0.126 -10.396 3.914 0.070
N3_ #16 C2 #3 3.676 -0.053 0.166 -0.218 -25.831 3.938 0.070
N3_ #16 O2 #4 4.296 -0.043 0.011 -0.054 18.297 3.717 0.070
N3_ #16 N3 #5 3.968 -0.071 0.056 -0.127 14.586 3.890 0.072
N3_ #16 C4 #7 4.100 -0.066 0.041 -0.107 -19.397 3.938 0.070
N3_ #16 C5 #9 3.644 -0.051 0.172 -0.223 -9.942 3.914 0.070
N3_ #16 C6 #11 3.493 -0.005 0.288 -0.293 -8.860 3.914 0.070
N3_ #16 C1_ #13 3.695 -0.059 0.145 -0.204 -8.385 3.914 0.070
C3_ #17 N1 #1 4.366 -0.051 0.017 -0.068 -13.204 3.914 0.070
C3_ #17 C2 #3 4.371 -0.052 0.019 -0.071 15.553 3.961 0.068
C3_ #17 N1_ #12 3.680 -0.057 0.152 -0.209 -11.725 3.914 0.070
C3_ #17 O2_ #15 2.715 1.590 2.658 -1.068 -15.406 3.747 0.067
C4_ #18 N1 #1 3.264 0.209 0.682 -0.473 -33.834 3.938 0.070
C4_ #18 C1 #2 4.337 -0.054 0.021 -0.075 13.107 3.961 0.068
C4_ #18 C2 #3 3.439 0.061 0.414 -0.353 37.887 3.984 0.068
C4_ #18 O2 #4 4.328 -0.043 0.011 -0.054 -24.945 3.776 0.066
C4_ #18 N3 #5 3.248 0.231 0.718 -0.487 -24.403 3.938 0.070
C4_ #18 C3 #6 4.245 -0.058 0.028 -0.086 13.389 3.961 0.068
C4_ #18 C4 #7 3.013 0.942 1.769 -0.827 27.066 3.984 0.068
C4_ #18 O4 #8 3.813 -0.065 0.058 -0.123 -28.272 3.776 0.066
C4_ #18 F5 #10 3.804 -0.047 0.028 -0.075 -11.110 3.638 0.050
C4_ #18 C6 #11 3.075 0.653 1.353 -0.700 10.347 3.961 0.068
C4_ #18 N1_ #12 2.870 1.557 2.635 -1.078 -28.794 3.938 0.070
C4_ #18 C1_ #13 4.311 -0.055 0.023 -0.078 13.185 3.961 0.068
C4_ #18 O2_ #15 3.591 -0.058 0.124 -0.182 -22.500 3.776 0.066
O4_ #19 N1 #1 4.043 -0.057 0.023 -0.081 27.057 3.717 0.070
O4_ #19 C2 #3 3.810 -0.065 0.059 -0.124 -33.836 3.776 0.066
O4_ #19 N3 #5 3.254 0.030 0.362 -0.333 24.068 3.717 0.070
O4_ #19 C3 #6 3.865 -0.064 0.045 -0.109 -14.509 3.747 0.067
O4_ #19 C4 #7 3.028 0.375 0.926 -0.551 -35.487 3.776 0.066
O4_ #19 O4 #8 3.500 -0.076 0.074 -0.150 30.392 3.493 0.076
O4_ #19 C5 #9 3.207 0.083 0.449 -0.366 -15.297 3.747 0.067
O4_ #19 C6 #11 3.978 -0.059 0.031 -0.090 -10.574 3.747 0.067
O4_ #19 N1_ #12 4.107 -0.054 0.019 -0.073 26.644 3.717 0.070
O4_ #19 C2_ #14 3.601 -0.059 0.120 -0.179 -26.826 3.776 0.066
O4_ #19 C3_ #17 2.703 1.676 2.775 -1.099 -15.474 3.747 0.067
C5_ #20 N1 #1 3.035 0.684 1.411 -0.727 -16.580 3.914 0.070
C5_ #20 C1 #2 4.179 -0.060 0.031 -0.092 8.271 3.938 0.068
C5_ #20 C2 #3 3.603 -0.030 0.222 -0.251 22.018 3.961 0.068
C5_ #20 N3 #5 3.365 0.074 0.448 -0.374 -10.754 3.914 0.070
C5_ #20 O4 #8 3.464 -0.044 0.178 -0.222 -14.179 3.747 0.067
C5_ #20 C1_ #13 3.826 -0.066 0.098 -0.164 6.768 3.938 0.068
C5_ #20 C2_ #14 2.939 1.215 2.151 -0.936 20.183 3.961 0.068
C5_ #20 O2_ #15 4.153 -0.050 0.017 -0.068 -15.809 3.747 0.067
C5_ #20 C3_ #17 3.840 -0.066 0.093 -0.160 6.744 3.938 0.068
F5_ #21 C4 #7 3.512 -0.048 0.079 -0.127 -12.023 3.638 0.050
F5_ #21 F5 #10 2.757 -0.050 0.224 -0.273 7.879 2.992 0.080
F5_ #21 C6 #11 3.326 -0.033 0.141 -0.174 -4.946 3.604 0.052
F5_ #21 N1_ #12 3.357 -0.045 0.120 -0.165 12.748 3.568 0.055
F5_ #21 C2_ #14 3.753 -0.048 0.034 -0.082 -17.955 3.638 0.050
F5_ #21 N3_ #16 3.363 -0.046 0.117 -0.163 9.134 3.568 0.055
F5_ #21 O4_ #19 2.929 -0.003 0.292 -0.295 14.201 3.287 0.070
C6_ #22 C1 #2 3.316 0.138 0.552 -0.414 4.996 3.938 0.068
C6_ #22 C2 #3 3.684 -0.049 0.169 -0.217 10.355 3.961 0.068
C6_ #22 N3 #5 3.951 -0.069 0.062 -0.131 -7.846 3.914 0.070
C6_ #22 C4 #7 3.498 0.012 0.316 -0.304 9.112 3.961 0.068
C6_ #22 F5 #10 2.852 0.369 0.842 -0.472 -5.755 3.604 0.052
C6_ #22 O2_ #15 3.649 -0.065 0.093 -0.158 -8.636 3.747 0.067
C6_ #22 N3_ #16 2.853 1.557 2.636 -1.080 -8.109 3.914 0.070
C6_ #22 C3_ #17 4.304 -0.054 0.021 -0.076 5.150 3.938 0.068
C6_ #22 O4_ #19 3.741 -0.067 0.068 -0.135 -8.426 3.747 0.067
H11 #23 C2 #3 2.735 0.407 0.752 -0.345 0.000 3.633 0.027
H11 #23 O2 #4 2.689 0.136 0.399 -0.263 0.000 3.280 0.036
H11 #23 C6 #11 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028
H11 #23 N1_ #12 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030
H11 #23 C1_ #13 3.759 -0.026 0.016 -0.042 0.000 3.599 0.028
H11 #23 C2_ #14 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H11 #23 N3_ #16 3.637 -0.029 0.023 -0.052 0.000 3.563 0.030
H11 #23 C6_ #22 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028
H12 #24 C2 #3 2.648 0.614 1.038 -0.425 0.000 3.633 0.027
H12 #24 O2 #4 2.602 0.248 0.573 -0.325 0.000 3.280 0.036
H12 #24 C6 #11 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #25 C2 #3 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027
H13 #25 C6 #11 2.549 0.872 1.393 -0.521 0.000 3.599 0.028
H13 #25 N1_ #12 2.847 0.180 0.435 -0.255 0.000 3.563 0.030
H13 #25 C1_ #13 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H13 #25 C2_ #14 3.599 -0.027 0.031 -0.058 0.000 3.633 0.027
H13 #25 C6_ #22 3.063 0.042 0.202 -0.160 0.000 3.599 0.028
H31 #26 C2 #3 2.944 0.130 0.345 -0.215 0.000 3.633 0.027
H31 #26 O2 #4 3.154 -0.034 0.059 -0.093 0.000 3.280 0.036
H31 #26 C4 #7 2.852 0.223 0.487 -0.264 0.000 3.633 0.027
H31 #26 O4 #8 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036
H32 #27 C2 #3 2.553 0.930 1.466 -0.536 0.000 3.633 0.027
H32 #27 O2 #4 2.360 0.939 1.547 -0.607 0.000 3.280 0.036
H32 #27 C4 #7 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027
H33 #28 C2 #3 3.292 -0.010 0.094 -0.104 0.000 3.633 0.027
H33 #28 C4 #7 2.568 0.873 1.390 -0.516 0.000 3.633 0.027
H33 #28 O4 #8 2.433 0.651 1.151 -0.500 0.000 3.280 0.036
H33 #28 O4_ #19 3.545 -0.030 0.013 -0.043 0.000 3.280 0.036
H6 #29 C1 #2 2.754 0.333 0.652 -0.318 0.000 3.599 0.028
H6 #29 C2 #3 3.205 0.006 0.130 -0.124 0.000 3.633 0.027
H6 #29 N3 #5 3.574 -0.030 0.029 -0.058 0.000 3.563 0.030
H6 #29 C4 #7 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027
H6 #29 F5 #10 2.526 0.069 0.303 -0.235 0.000 2.981 0.040
H6 #29 N1_ #12 3.249 -0.014 0.094 -0.108 0.000 3.563 0.030
H6 #29 C1_ #13 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H6 #29 C5_ #20 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H6 #29 H13 #25 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H14 #30 C2_ #14 2.845 0.232 0.500 -0.268 0.000 3.633 0.027
H14 #30 O2_ #15 2.967 -0.012 0.127 -0.139 0.000 3.280 0.036
H14 #30 C6_ #22 3.015 0.065 0.243 -0.177 0.000 3.599 0.028
H15 #31 C1 #2 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028
H15 #31 C2_ #14 2.611 0.723 1.187 -0.464 0.000 3.633 0.027
H15 #31 O2_ #15 2.455 0.580 1.053 -0.473 0.000 3.280 0.036
H15 #31 C6_ #22 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H15 #31 H13 #25 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H16 #32 C1 #2 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H16 #32 C6 #11 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028
H16 #32 C2_ #14 3.328 -0.015 0.083 -0.097 0.000 3.633 0.027
H16 #32 C6_ #22 2.577 0.770 1.256 -0.486 0.000 3.599 0.028
H16 #32 H13 #25 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022
H34 #33 C2_ #14 2.552 0.935 1.472 -0.537 0.000 3.633 0.027
H34 #33 O2_ #15 2.406 0.745 1.281 -0.536 0.000 3.280 0.036
H34 #33 C4_ #18 3.337 -0.016 0.080 -0.096 0.000 3.633 0.027
H35 #34 C2_ #14 2.917 0.153 0.381 -0.228 0.000 3.633 0.027
H35 #34 O2_ #15 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036
H35 #34 C4_ #18 2.846 0.230 0.498 -0.268 0.000 3.633 0.027
H35 #34 O4_ #19 2.972 -0.014 0.124 -0.137 0.000 3.280 0.036
H36 #35 C2_ #14 3.299 -0.011 0.092 -0.103 0.000 3.633 0.027
H36 #35 C4_ #18 2.588 0.802 1.293 -0.492 0.000 3.633 0.027
H36 #35 O4_ #19 2.418 0.702 1.221 -0.520 0.000 3.280 0.036
H6_ #36 N1 #1 3.491 -0.029 0.038 -0.068 0.000 3.563 0.030
H6_ #36 C5 #9 2.633 0.599 1.023 -0.424 0.000 3.599 0.028
H6_ #36 F5 #10 2.826 -0.035 0.079 -0.113 0.000 2.981 0.040
H6_ #36 C1_ #13 2.605 0.680 1.133 -0.454 0.000 3.599 0.028
H6_ #36 C2_ #14 3.355 -0.018 0.075 -0.092 0.000 3.633 0.027
H6_ #36 N3_ #16 3.819 -0.026 0.012 -0.038 0.000 3.563 0.030
H6_ #36 C4_ #18 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H6_ #36 F5_ #21 2.538 0.059 0.287 -0.228 0.000 2.981 0.040
H6_ #36 H6 #29 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H6_ #36 H14 #30 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022
H6_ #36 H16 #32 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
O-METHYL-THIOCARBAMATE (AT -150 DEG.C) 981051408
New Structure Name/Conformational Index: CONFAM
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C C1 #2 C=SN C2 #3 CR O1 #4 OC=S
N1 #5 NC=S H1 #6 HC H2 #7 HC H3 #8 HC
H4 #9 HNCS H5 #10 HNCS
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 C1 #2 3 C2 #3 1 O1 #4 6
N1 #5 10 H1 #6 5 H2 #7 5 H3 #8 5
H4 #9 28 H5 #10 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000
N1 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000
H4 #9 0.000 H5 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 C1 #2 0.590 C2 #3 0.280 O1 #4 -0.430
N1 #5 -0.800 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000
H4 #9 0.370 H5 #10 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -44.68385
Bond Stretching 0.34950
Angle Bending 6.36005
Out-of-Plane Bending 0.00000
Stretch-Bend -0.21798
Bond Torsion
Rotatable Bonds 0.83805
Ring Bonds 0.00000
Total Torsion 0.83805
Nonbonded
vdW Repulsion 10.51420
vdW Attraction -4.68866
Net vdW 5.82554
Electrostatic -57.83900
RMS gradient = 2.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 16 3 0 1.654 1.665 -0.011 0.045 4.735
C1 #2 O1 #4 3 6 0 1.352 1.355 -0.003 0.005 5.801
C1 #2 N1 #5 3 10 0 1.353 1.369 -0.016 0.117 5.829
C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.160 5.047
C2 #3 H1 #6 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #3 H2 #7 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #3 H3 #8 1 5 0 1.094 1.093 0.001 0.000 4.766
N1 #5 H4 #9 10 28 0 1.010 1.015 -0.005 0.012 6.663
N1 #5 H5 #10 10 28 0 1.010 1.015 -0.005 0.010 6.663
TOTAL BOND STRAIN ENERGY = 0.3495
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #2 O1 16 3 6 0 126.202 116.317 9.885 2.531 1.269
S1 C1 #2 N1 16 3 10 0 122.833 123.150 -0.317 0.002 1.005
O1 C1 #2 N1 6 3 10 0 110.965 112.187 -1.222 0.046 1.405
O1 C2 #3 H1 6 1 5 0 110.562 108.577 1.985 0.067 0.781
O1 C2 #3 H2 6 1 5 0 110.563 108.577 1.986 0.067 0.781
O1 C2 #3 H3 6 1 5 0 107.525 108.577 -1.052 0.019 0.781
H1 C2 #3 H2 5 1 5 0 111.644 108.836 2.808 0.087 0.516
H1 C2 #3 H3 5 1 5 0 108.197 108.836 -0.639 0.005 0.516
H2 C2 #3 H3 5 1 5 0 108.201 108.836 -0.635 0.005 0.516
C1 O1 #4 C2 3 6 1 0 121.622 108.055 13.567 3.371 0.923
C1 N1 #5 H4 3 10 28 0 119.862 120.277 -0.415 0.002 0.575
C1 N1 #5 H5 3 10 28 0 120.378 120.277 0.101 0.000 0.575
H4 N1 #5 H5 28 10 28 0 119.760 115.630 4.130 0.158 0.435
TOTAL ANGLE STRAIN ENERGY = 6.3601
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #2 O1 16 3 6 0 126.202 9.885 -0.011 -0.141 0.500
O1 C1 #2 S1 6 3 16 0 126.202 9.885 -0.003 -0.026 0.300
S1 C1 #2 N1 16 3 10 0 122.833 -0.317 -0.011 0.005 0.500
N1 C1 #2 S1 10 3 16 0 122.833 -0.317 -0.016 0.004 0.300
O1 C1 #2 N1 6 3 10 0 110.965 -1.222 -0.003 0.003 0.300
N1 C1 #2 O1 10 3 6 0 110.965 -1.222 -0.016 0.015 0.300
O1 C2 #3 H1 6 1 5 0 110.562 1.985 0.021 0.047 0.436
H1 C2 #3 O1 5 1 6 0 110.562 1.985 0.001 0.000 0.013
O1 C2 #3 H2 6 1 5 0 110.563 1.986 0.021 0.047 0.436
H2 C2 #3 O1 5 1 6 0 110.563 1.986 0.001 0.000 0.013
O1 C2 #3 H3 6 1 5 0 107.525 -1.052 0.021 -0.025 0.436
H3 C2 #3 O1 5 1 6 0 107.525 -1.052 0.001 0.000 0.013
H1 C2 #3 H2 5 1 5 0 111.644 2.808 0.001 0.001 0.115
H2 C2 #3 H1 5 1 5 0 111.644 2.808 0.001 0.001 0.115
H1 C2 #3 H3 5 1 5 0 108.197 -0.639 0.001 0.000 0.115
H3 C2 #3 H1 5 1 5 0 108.197 -0.639 0.001 0.000 0.115
H2 C2 #3 H3 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
H3 C2 #3 H2 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
C1 O1 #4 C2 3 6 1 0 121.622 13.567 -0.003 -0.030 0.252
C2 O1 #4 C1 1 6 3 0 121.622 13.567 0.021 -0.112 -0.153
C1 N1 #5 H4 3 10 28 0 119.862 -0.415 -0.016 0.002 0.137
H4 N1 #5 C1 28 10 3 0 119.862 -0.415 -0.005 0.000 0.066
C1 N1 #5 H5 3 10 28 0 120.378 0.101 -0.016 -0.001 0.137
H5 N1 #5 C1 28 10 3 0 120.378 0.101 -0.005 0.000 0.066
H4 N1 #5 H5 28 10 28 0 119.760 4.130 -0.005 -0.004 0.081
H5 N1 #5 H4 28 10 28 0 119.760 4.130 -0.005 -0.004 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2180
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 O1 N1 #5 16 3 6 10 0.000 0.000 0.130
S1 C1 N1 O1 #4 16 3 10 6 0.000 0.000 0.130
O1 C1 N1 S1 #1 6 3 10 16 0.000 0.000 0.130
C1 N1 H4 H5 #10 3 10 28 28 0.000 0.000 -0.019
C1 N1 H5 H4 #9 3 10 28 28 0.000 0.000 -0.019
H4 N1 H5 C1 #2 28 10 28 3 0.000 0.000 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 O1 #4 C2 16 3 6 1 0 0.005 0.000 0.000 5.500 0.000
S1 C1 #2 N1 #5 H4 16 3 10 28 0 -179.998 0.000 0.000 6.000 0.000
S1 C1 #2 N1 #5 H5 16 3 10 28 0 -0.004 0.000 0.000 6.000 0.000
C1 O1 #4 C2 #3 H1 3 6 1 5 0 62.075 0.419 0.572 0.000 -0.304
C1 O1 #4 C2 #3 H2 3 6 1 5 0 -62.082 0.419 0.572 0.000 -0.304
C1 O1 #4 C2 #3 H3 3 6 1 5 0 179.994 0.000 0.572 0.000 -0.304
C2 O1 #4 C1 #2 N1 1 6 3 10 0 180.000 0.000 0.000 5.500 0.000
O1 C1 #2 N1 #5 H4 6 3 10 28 0 0.007 0.000 0.000 6.000 0.000
O1 C1 #2 N1 #5 H5 6 3 10 28 0 -179.999 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.8380
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-51.175 5.826 10.514 -4.689 -57.839 0.838
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #3 S1 #1 3.085 3.831 6.078 -2.247 -8.453 4.372 0.118
N1 #5 C2 #3 3.592 -0.040 0.205 -0.245 -15.318 3.914 0.070
H1 #6 S1 #1 3.051 0.782 1.346 -0.564 0.000 4.159 0.038
H1 #6 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027
H2 #7 S1 #1 3.051 0.782 1.346 -0.563 0.000 4.159 0.038
H2 #7 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027
H3 #8 S1 #1 4.161 -0.038 0.038 -0.076 0.000 4.159 0.038
H3 #8 C1 #2 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027
H4 #9 O1 #4 2.371 -0.018 0.032 -0.049 -16.369 2.469 0.019
H5 #10 S1 #1 2.808 -0.026 0.044 -0.070 -12.251 2.912 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH 981051408
New Structure Name/Conformational Index: CONLIA
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR+ N2 #2 NR+ C1 #3 CR C2 #4 CR
C3 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR
C8 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC
H4 #13 HC H5 #14 HC H6 #15 HC H9 #16 HC
H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC
H14 #21 HC H15 #22 HC H16 #23 HC H17 #24 HC
H18 #25 HC H19 #26 HC H20 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 34 N2 #2 34 C1 #3 1 C2 #4 1
C3 #5 1 C5 #6 1 C6 #7 1 C7 #8 1
C8 #9 1 H1 #10 5 H2 #11 5 H3 #12 5
H4 #13 5 H5 #14 5 H6 #15 5 H9 #16 5
H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5
H14 #21 5 H15 #22 5 H16 #23 5 H17 #24 5
H18 #25 5 H19 #26 5 H20 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 1.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000
H18 #25 0.000 H19 #26 0.000 H20 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -1.012 N2 #2 -1.012 C1 #3 0.503 C2 #4 0.503
C3 #5 1.006 C5 #6 0.503 C6 #7 0.503 C7 #8 0.503
C8 #9 0.503 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000
H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000
H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000
H18 #25 0.000 H19 #26 0.000 H20 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 40.26760
Bond Stretching 4.17023
Angle Bending 6.35172
Out-of-Plane Bending 0.00000
Stretch-Bend 0.13532
Bond Torsion
Rotatable Bonds 0.01098
Ring Bonds 5.19689
Total Torsion 5.20787
Nonbonded
vdW Repulsion 46.57460
vdW Attraction -26.52140
Net vdW 20.05320
Electrostatic 4.34926
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #3 34 1 0 1.529 1.480 0.049 0.601 3.844
N1 #1 C3 #5 34 1 0 1.504 1.480 0.024 0.152 3.844
N1 #1 C5 #6 34 1 0 1.530 1.480 0.050 0.629 3.844
N1 #1 C6 #7 34 1 0 1.527 1.480 0.047 0.555 3.844
N2 #2 C2 #4 34 1 0 1.534 1.480 0.054 0.731 3.844
N2 #2 C3 #5 34 1 0 1.509 1.480 0.029 0.219 3.844
N2 #2 C7 #8 34 1 0 1.532 1.480 0.052 0.670 3.844
N2 #2 C8 #9 34 1 0 1.526 1.480 0.046 0.540 3.844
C1 #3 C2 #4 1 1 0 1.522 1.508 0.014 0.057 4.258
C1 #3 H1 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C1 #3 H2 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #4 H4 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #5 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #6 H10 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #6 H11 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #7 H12 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #7 H13 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #7 H14 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H15 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H16 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H17 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H18 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H19 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #9 H20 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.1702
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C3 1 34 1 0 105.681 112.251 -6.570 0.853 0.862
C1 N1 #1 C5 1 34 1 0 110.940 112.251 -1.311 0.033 0.862
C1 N1 #1 C6 1 34 1 0 110.626 112.251 -1.625 0.050 0.862
C3 N1 #1 C5 1 34 1 0 110.777 112.251 -1.474 0.041 0.862
C3 N1 #1 C6 1 34 1 0 111.097 112.251 -1.154 0.025 0.862
C5 N1 #1 C6 1 34 1 0 107.756 112.251 -4.495 0.394 0.862
C2 N2 #2 C3 1 34 1 0 106.741 112.251 -5.510 0.596 0.862
C2 N2 #2 C7 1 34 1 0 110.292 112.251 -1.959 0.073 0.862
C2 N2 #2 C8 1 34 1 0 110.664 112.251 -1.587 0.048 0.862
C3 N2 #2 C7 1 34 1 0 110.269 112.251 -1.982 0.075 0.862
C3 N2 #2 C8 1 34 1 0 111.113 112.251 -1.138 0.025 0.862
C7 N2 #2 C8 1 34 1 0 107.783 112.251 -4.468 0.389 0.862
N1 C1 #3 C2 34 1 1 0 104.091 106.493 -2.402 0.152 1.179
N1 C1 #3 H1 34 1 5 0 107.829 106.224 1.605 0.049 0.872
N1 C1 #3 H2 34 1 5 0 109.934 106.224 3.710 0.256 0.872
C2 C1 #3 H1 1 1 5 0 110.645 110.549 0.096 0.000 0.636
C2 C1 #3 H2 1 1 5 0 114.023 110.549 3.474 0.164 0.636
H1 C1 #3 H2 5 1 5 0 110.009 108.836 1.173 0.015 0.516
N2 C2 #4 C1 34 1 1 0 104.339 106.493 -2.154 0.122 1.179
N2 C2 #4 H3 34 1 5 0 107.964 106.224 1.740 0.057 0.872
N2 C2 #4 H4 34 1 5 0 110.025 106.224 3.801 0.269 0.872
C1 C2 #4 H3 1 1 5 0 110.809 110.549 0.260 0.001 0.636
C1 C2 #4 H4 1 1 5 0 113.782 110.549 3.233 0.142 0.636
H3 C2 #4 H4 5 1 5 0 109.665 108.836 0.829 0.008 0.516
N1 C3 #5 N2 34 1 34 0 107.528 109.167 -1.639 0.072 1.216
N1 C3 #5 H5 34 1 5 0 109.472 106.224 3.248 0.197 0.872
N1 C3 #5 H6 34 1 5 0 109.951 106.224 3.727 0.259 0.872
N2 C3 #5 H5 34 1 5 0 109.265 106.224 3.041 0.173 0.872
N2 C3 #5 H6 34 1 5 0 110.546 106.224 4.322 0.346 0.872
H5 C3 #5 H6 5 1 5 0 110.034 108.836 1.198 0.016 0.516
N1 C5 #6 H9 34 1 5 0 108.329 106.224 2.105 0.083 0.872
N1 C5 #6 H10 34 1 5 0 108.361 106.224 2.137 0.086 0.872
N1 C5 #6 H11 34 1 5 0 108.704 106.224 2.480 0.115 0.872
H9 C5 #6 H10 5 1 5 0 110.506 108.836 1.670 0.031 0.516
H9 C5 #6 H11 5 1 5 0 110.460 108.836 1.624 0.030 0.516
H10 C5 #6 H11 5 1 5 0 110.410 108.836 1.574 0.028 0.516
N1 C6 #7 H12 34 1 5 0 108.288 106.224 2.064 0.080 0.872
N1 C6 #7 H13 34 1 5 0 108.223 106.224 1.999 0.075 0.872
N1 C6 #7 H14 34 1 5 0 108.586 106.224 2.362 0.105 0.872
H12 C6 #7 H13 5 1 5 0 110.908 108.836 2.072 0.048 0.516
H12 C6 #7 H14 5 1 5 0 110.404 108.836 1.568 0.028 0.516
H13 C6 #7 H14 5 1 5 0 110.349 108.836 1.513 0.026 0.516
N2 C7 #8 H15 34 1 5 0 108.390 106.224 2.166 0.088 0.872
N2 C7 #8 H16 34 1 5 0 108.345 106.224 2.121 0.085 0.872
N2 C7 #8 H17 34 1 5 0 108.334 106.224 2.110 0.084 0.872
H15 C7 #8 H16 5 1 5 0 110.473 108.836 1.637 0.030 0.516
H15 C7 #8 H17 5 1 5 0 110.655 108.836 1.819 0.037 0.516
H16 C7 #8 H17 5 1 5 0 110.561 108.836 1.725 0.033 0.516
N2 C8 #9 H18 34 1 5 0 108.446 106.224 2.222 0.093 0.872
N2 C8 #9 H19 34 1 5 0 108.350 106.224 2.126 0.085 0.872
N2 C8 #9 H20 34 1 5 0 108.256 106.224 2.032 0.078 0.872
H18 C8 #9 H19 5 1 5 0 110.411 108.836 1.575 0.028 0.516
H18 C8 #9 H20 5 1 5 0 110.453 108.836 1.617 0.029 0.516
H19 C8 #9 H20 5 1 5 0 110.840 108.836 2.004 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 6.3517
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C3 1 34 1 0 105.681 -6.570 0.049 -0.163 0.202
C3 N1 #1 C1 1 34 1 0 105.681 -6.570 0.024 -0.080 0.202
C1 N1 #1 C5 1 34 1 0 110.940 -1.311 0.049 -0.033 0.202
C5 N1 #1 C1 1 34 1 0 110.940 -1.311 0.050 -0.033 0.202
C1 N1 #1 C6 1 34 1 0 110.626 -1.625 0.049 -0.040 0.202
C6 N1 #1 C1 1 34 1 0 110.626 -1.625 0.047 -0.039 0.202
C3 N1 #1 C5 1 34 1 0 110.777 -1.474 0.024 -0.018 0.202
C5 N1 #1 C3 1 34 1 0 110.777 -1.474 0.050 -0.037 0.202
C3 N1 #1 C6 1 34 1 0 111.097 -1.154 0.024 -0.014 0.202
C6 N1 #1 C3 1 34 1 0 111.097 -1.154 0.047 -0.027 0.202
C5 N1 #1 C6 1 34 1 0 107.756 -4.495 0.050 -0.114 0.202
C6 N1 #1 C5 1 34 1 0 107.756 -4.495 0.047 -0.107 0.202
C2 N2 #2 C3 1 34 1 0 106.741 -5.510 0.054 -0.152 0.202
C3 N2 #2 C2 1 34 1 0 106.741 -5.510 0.029 -0.081 0.202
C2 N2 #2 C7 1 34 1 0 110.292 -1.959 0.054 -0.054 0.202
C7 N2 #2 C2 1 34 1 0 110.292 -1.959 0.052 -0.051 0.202
C2 N2 #2 C8 1 34 1 0 110.664 -1.587 0.054 -0.044 0.202
C8 N2 #2 C2 1 34 1 0 110.664 -1.587 0.046 -0.037 0.202
C3 N2 #2 C7 1 34 1 0 110.269 -1.982 0.029 -0.029 0.202
C7 N2 #2 C3 1 34 1 0 110.269 -1.982 0.052 -0.052 0.202
C3 N2 #2 C8 1 34 1 0 111.113 -1.138 0.029 -0.017 0.202
C8 N2 #2 C3 1 34 1 0 111.113 -1.138 0.046 -0.027 0.202
C7 N2 #2 C8 1 34 1 0 107.783 -4.468 0.052 -0.117 0.202
C8 N2 #2 C7 1 34 1 0 107.783 -4.468 0.046 -0.105 0.202
N1 C1 #3 C2 34 1 1 0 104.091 -2.402 0.049 -0.129 0.436
C2 C1 #3 N1 1 1 34 0 104.091 -2.402 0.014 -0.020 0.236
N1 C1 #3 H1 34 1 5 0 107.829 1.605 0.049 0.067 0.342
H1 C1 #3 N1 5 1 34 0 107.829 1.605 0.003 0.000 -0.003
N1 C1 #3 H2 34 1 5 0 109.934 3.710 0.049 0.156 0.342
H2 C1 #3 N1 5 1 34 0 109.934 3.710 0.001 0.000 -0.003
C2 C1 #3 H1 1 1 5 0 110.645 0.096 0.014 0.001 0.227
H1 C1 #3 C2 5 1 1 0 110.645 0.096 0.003 0.000 0.070
C2 C1 #3 H2 1 1 5 0 114.023 3.474 0.014 0.027 0.227
H2 C1 #3 C2 5 1 1 0 114.023 3.474 0.001 0.001 0.070
H1 C1 #3 H2 5 1 5 0 110.009 1.173 0.003 0.001 0.115
H2 C1 #3 H1 5 1 5 0 110.009 1.173 0.001 0.000 0.115
N2 C2 #4 C1 34 1 1 0 104.339 -2.154 0.054 -0.128 0.436
C1 C2 #4 N2 1 1 34 0 104.339 -2.154 0.014 -0.018 0.236
N2 C2 #4 H3 34 1 5 0 107.964 1.740 0.054 0.081 0.342
H3 C2 #4 N2 5 1 34 0 107.964 1.740 0.002 0.000 -0.003
N2 C2 #4 H4 34 1 5 0 110.025 3.801 0.054 0.177 0.342
H4 C2 #4 N2 5 1 34 0 110.025 3.801 0.001 0.000 -0.003
C1 C2 #4 H3 1 1 5 0 110.809 0.260 0.014 0.002 0.227
H3 C2 #4 C1 5 1 1 0 110.809 0.260 0.002 0.000 0.070
C1 C2 #4 H4 1 1 5 0 113.782 3.233 0.014 0.026 0.227
H4 C2 #4 C1 5 1 1 0 113.782 3.233 0.001 0.001 0.070
H3 C2 #4 H4 5 1 5 0 109.665 0.829 0.002 0.001 0.115
H4 C2 #4 H3 5 1 5 0 109.665 0.829 0.001 0.000 0.115
N1 C3 #5 N2 34 1 34 0 107.528 -1.639 0.024 -0.030 0.300
N2 C3 #5 N1 34 1 34 0 107.528 -1.639 0.029 -0.036 0.300
N1 C3 #5 H5 34 1 5 0 109.472 3.248 0.024 0.067 0.342
H5 C3 #5 N1 5 1 34 0 109.472 3.248 0.003 0.000 -0.003
N1 C3 #5 H6 34 1 5 0 109.951 3.727 0.024 0.077 0.342
H6 C3 #5 N1 5 1 34 0 109.951 3.727 0.003 0.000 -0.003
N2 C3 #5 H5 34 1 5 0 109.265 3.041 0.029 0.076 0.342
H5 C3 #5 N2 5 1 34 0 109.265 3.041 0.003 0.000 -0.003
N2 C3 #5 H6 34 1 5 0 110.546 4.322 0.029 0.107 0.342
H6 C3 #5 N2 5 1 34 0 110.546 4.322 0.003 0.000 -0.003
H5 C3 #5 H6 5 1 5 0 110.034 1.198 0.003 0.001 0.115
H6 C3 #5 H5 5 1 5 0 110.034 1.198 0.003 0.001 0.115
N1 C5 #6 H9 34 1 5 0 108.329 2.105 0.050 0.091 0.342
H9 C5 #6 N1 5 1 34 0 108.329 2.105 0.001 0.000 -0.003
N1 C5 #6 H10 34 1 5 0 108.361 2.137 0.050 0.092 0.342
H10 C5 #6 N1 5 1 34 0 108.361 2.137 0.001 0.000 -0.003
N1 C5 #6 H11 34 1 5 0 108.704 2.480 0.050 0.107 0.342
H11 C5 #6 N1 5 1 34 0 108.704 2.480 0.000 0.000 -0.003
H9 C5 #6 H10 5 1 5 0 110.506 1.670 0.001 0.000 0.115
H10 C5 #6 H9 5 1 5 0 110.506 1.670 0.001 0.001 0.115
H9 C5 #6 H11 5 1 5 0 110.460 1.624 0.001 0.000 0.115
H11 C5 #6 H9 5 1 5 0 110.460 1.624 0.000 0.000 0.115
H10 C5 #6 H11 5 1 5 0 110.410 1.574 0.001 0.000 0.115
H11 C5 #6 H10 5 1 5 0 110.410 1.574 0.000 0.000 0.115
N1 C6 #7 H12 34 1 5 0 108.288 2.064 0.047 0.083 0.342
H12 C6 #7 N1 5 1 34 0 108.288 2.064 0.001 0.000 -0.003
N1 C6 #7 H13 34 1 5 0 108.223 1.999 0.047 0.081 0.342
H13 C6 #7 N1 5 1 34 0 108.223 1.999 0.001 0.000 -0.003
N1 C6 #7 H14 34 1 5 0 108.586 2.362 0.047 0.095 0.342
H14 C6 #7 N1 5 1 34 0 108.586 2.362 0.001 0.000 -0.003
H12 C6 #7 H13 5 1 5 0 110.908 2.072 0.001 0.001 0.115
H13 C6 #7 H12 5 1 5 0 110.908 2.072 0.001 0.001 0.115
H12 C6 #7 H14 5 1 5 0 110.404 1.568 0.001 0.000 0.115
H14 C6 #7 H12 5 1 5 0 110.404 1.568 0.001 0.001 0.115
H13 C6 #7 H14 5 1 5 0 110.349 1.513 0.001 0.000 0.115
H14 C6 #7 H13 5 1 5 0 110.349 1.513 0.001 0.001 0.115
N2 C7 #8 H15 34 1 5 0 108.390 2.166 0.052 0.096 0.342
H15 C7 #8 N2 5 1 34 0 108.390 2.166 0.001 0.000 -0.003
N2 C7 #8 H16 34 1 5 0 108.345 2.121 0.052 0.094 0.342
H16 C7 #8 N2 5 1 34 0 108.345 2.121 0.001 0.000 -0.003
N2 C7 #8 H17 34 1 5 0 108.334 2.110 0.052 0.094 0.342
H17 C7 #8 N2 5 1 34 0 108.334 2.110 0.001 0.000 -0.003
H15 C7 #8 H16 5 1 5 0 110.473 1.637 0.001 0.000 0.115
H16 C7 #8 H15 5 1 5 0 110.473 1.637 0.001 0.000 0.115
H15 C7 #8 H17 5 1 5 0 110.655 1.819 0.001 0.001 0.115
H17 C7 #8 H15 5 1 5 0 110.655 1.819 0.001 0.001 0.115
H16 C7 #8 H17 5 1 5 0 110.561 1.725 0.001 0.000 0.115
H17 C7 #8 H16 5 1 5 0 110.561 1.725 0.001 0.001 0.115
N2 C8 #9 H18 34 1 5 0 108.446 2.222 0.046 0.088 0.342
H18 C8 #9 N2 5 1 34 0 108.446 2.222 0.001 0.000 -0.003
N2 C8 #9 H19 34 1 5 0 108.350 2.126 0.046 0.085 0.342
H19 C8 #9 N2 5 1 34 0 108.350 2.126 0.001 0.000 -0.003
N2 C8 #9 H20 34 1 5 0 108.256 2.032 0.046 0.081 0.342
H20 C8 #9 N2 5 1 34 0 108.256 2.032 0.001 0.000 -0.003
H18 C8 #9 H19 5 1 5 0 110.411 1.575 0.001 0.000 0.115
H19 C8 #9 H18 5 1 5 0 110.411 1.575 0.001 0.000 0.115
H18 C8 #9 H20 5 1 5 0 110.453 1.617 0.001 0.000 0.115
H20 C8 #9 H18 5 1 5 0 110.453 1.617 0.001 0.000 0.115
H19 C8 #9 H20 5 1 5 0 110.840 2.004 0.001 0.001 0.115
H20 C8 #9 H19 5 1 5 0 110.840 2.004 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1353
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C1 #3 C2 #4 N2 34 1 1 34 5 -33.553 0.550 0.200 -0.800 1.500
N1 C1 #3 C2 #4 H3 34 1 1 5 0 82.405 -0.044 0.692 -0.530 0.278
N1 C1 #3 C2 #4 H4 34 1 1 5 0 -153.479 0.045 0.692 -0.530 0.278
N1 C3 #5 N2 #2 C2 34 1 34 1 5 -3.303 0.197 0.000 0.000 0.198
N1 C3 #5 N2 #2 C7 34 1 34 1 0 116.509 0.248 0.000 0.000 0.250
N1 C3 #5 N2 #2 C8 34 1 34 1 0 -124.045 0.247 0.000 0.000 0.250
N2 C2 #4 C1 #3 H1 34 1 1 5 0 82.036 -0.043 0.692 -0.530 0.278
N2 C2 #4 C1 #3 H2 34 1 1 5 0 -153.336 0.045 0.692 -0.530 0.278
N2 C3 #5 N1 #1 C1 34 1 34 1 5 -17.697 0.158 0.000 0.000 0.198
N2 C3 #5 N1 #1 C5 34 1 34 1 0 102.536 0.201 0.000 0.000 0.250
N2 C3 #5 N1 #1 C6 34 1 34 1 0 -137.729 0.200 0.000 0.000 0.250
C1 N1 #1 C3 #5 H5 1 34 1 5 0 100.901 0.190 0.000 0.000 0.247
C1 N1 #1 C3 #5 H6 1 34 1 5 0 -138.107 0.196 0.000 0.000 0.247
C1 N1 #1 C5 #6 H9 1 34 1 5 0 -60.614 0.000 0.000 0.000 0.247
C1 N1 #1 C5 #6 H10 1 34 1 5 0 179.467 0.000 0.000 0.000 0.247
C1 N1 #1 C5 #6 H11 1 34 1 5 0 59.447 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H12 1 34 1 5 0 -178.498 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H13 1 34 1 5 0 61.204 0.000 0.000 0.000 0.247
C1 N1 #1 C6 #7 H14 1 34 1 5 0 -58.595 0.000 0.000 0.000 0.247
C1 C2 #4 N2 #2 C3 1 1 34 1 5 23.012 0.134 0.000 0.000 0.198
C1 C2 #4 N2 #2 C7 1 1 34 1 0 -96.785 0.168 0.000 0.000 0.250
C1 C2 #4 N2 #2 C8 1 1 34 1 0 144.041 0.163 0.000 0.000 0.250
C2 N2 #2 C3 #5 H5 1 34 1 5 0 -122.034 0.246 0.000 0.000 0.247
C2 N2 #2 C3 #5 H6 1 34 1 5 0 116.731 0.245 0.000 0.000 0.247
C2 N2 #2 C7 #8 H15 1 34 1 5 0 58.015 0.001 0.000 0.000 0.247
C2 N2 #2 C7 #8 H16 1 34 1 5 0 -61.890 0.001 0.000 0.000 0.247
C2 N2 #2 C7 #8 H17 1 34 1 5 0 178.132 0.001 0.000 0.000 0.247
C2 N2 #2 C8 #9 H18 1 34 1 5 0 -60.470 0.000 0.000 0.000 0.247
C2 N2 #2 C8 #9 H19 1 34 1 5 0 179.665 0.000 0.000 0.000 0.247
C2 N2 #2 C8 #9 H20 1 34 1 5 0 59.392 0.000 0.000 0.000 0.247
C2 C1 #3 N1 #1 C3 1 1 34 1 5 31.919 0.089 0.000 0.000 0.198
C2 C1 #3 N1 #1 C5 1 1 34 1 0 -88.208 0.113 0.000 0.000 0.250
C2 C1 #3 N1 #1 C6 1 1 34 1 0 152.259 0.110 0.000 0.000 0.250
C3 N1 #1 C1 #3 H1 1 34 1 5 0 -85.634 0.096 0.000 0.000 0.247
C3 N1 #1 C1 #3 H2 1 34 1 5 0 154.434 0.095 0.000 0.000 0.247
C3 N1 #1 C5 #6 H9 1 34 1 5 0 -177.660 0.001 0.000 0.000 0.247
C3 N1 #1 C5 #6 H10 1 34 1 5 0 62.422 0.001 0.000 0.000 0.247
C3 N1 #1 C5 #6 H11 1 34 1 5 0 -57.598 0.001 0.000 0.000 0.247
C3 N1 #1 C6 #7 H12 1 34 1 5 0 -61.449 0.000 0.000 0.000 0.247
C3 N1 #1 C6 #7 H13 1 34 1 5 0 178.252 0.001 0.000 0.000 0.247
C3 N1 #1 C6 #7 H14 1 34 1 5 0 58.453 0.000 0.000 0.000 0.247
C3 N2 #2 C2 #4 H3 1 34 1 5 0 -94.915 0.155 0.000 0.000 0.247
C3 N2 #2 C2 #4 H4 1 34 1 5 0 145.435 0.153 0.000 0.000 0.247
C3 N2 #2 C7 #8 H15 1 34 1 5 0 -59.627 0.000 0.000 0.000 0.247
C3 N2 #2 C7 #8 H16 1 34 1 5 0 -179.532 0.000 0.000 0.000 0.247
C3 N2 #2 C7 #8 H17 1 34 1 5 0 60.490 0.000 0.000 0.000 0.247
C3 N2 #2 C8 #9 H18 1 34 1 5 0 57.931 0.001 0.000 0.000 0.247
C3 N2 #2 C8 #9 H19 1 34 1 5 0 -61.934 0.001 0.000 0.000 0.247
C3 N2 #2 C8 #9 H20 1 34 1 5 0 177.794 0.001 0.000 0.000 0.247
C5 N1 #1 C1 #3 H1 1 34 1 5 0 154.239 0.096 0.000 0.000 0.247
C5 N1 #1 C1 #3 H2 1 34 1 5 0 34.307 0.096 0.000 0.000 0.247
C5 N1 #1 C3 #5 H5 1 34 1 5 0 -138.865 0.191 0.000 0.000 0.247
C5 N1 #1 C3 #5 H6 1 34 1 5 0 -17.873 0.197 0.000 0.000 0.247
C5 N1 #1 C6 #7 H12 1 34 1 5 0 60.069 0.000 0.000 0.000 0.247
C5 N1 #1 C6 #7 H13 1 34 1 5 0 -60.229 0.000 0.000 0.000 0.247
C5 N1 #1 C6 #7 H14 1 34 1 5 0 179.972 0.000 0.000 0.000 0.247
C6 N1 #1 C1 #3 H1 1 34 1 5 0 34.705 0.093 0.000 0.000 0.247
C6 N1 #1 C1 #3 H2 1 34 1 5 0 -85.226 0.093 0.000 0.000 0.247
C6 N1 #1 C3 #5 H5 1 34 1 5 0 -19.130 0.190 0.000 0.000 0.247
C6 N1 #1 C3 #5 H6 1 34 1 5 0 101.862 0.195 0.000 0.000 0.247
C6 N1 #1 C5 #6 H9 1 34 1 5 0 60.623 0.000 0.000 0.000 0.247
C6 N1 #1 C5 #6 H10 1 34 1 5 0 -59.296 0.000 0.000 0.000 0.247
C6 N1 #1 C5 #6 H11 1 34 1 5 0 -179.315 0.000 0.000 0.000 0.247
C7 N2 #2 C2 #4 H3 1 34 1 5 0 145.288 0.154 0.000 0.000 0.247
C7 N2 #2 C2 #4 H4 1 34 1 5 0 25.638 0.151 0.000 0.000 0.247
C7 N2 #2 C3 #5 H5 1 34 1 5 0 -2.222 0.246 0.000 0.000 0.247
C7 N2 #2 C3 #5 H6 1 34 1 5 0 -123.457 0.245 0.000 0.000 0.247
C7 N2 #2 C8 #9 H18 1 34 1 5 0 178.852 0.000 0.000 0.000 0.247
C7 N2 #2 C8 #9 H19 1 34 1 5 0 58.986 0.000 0.000 0.000 0.247
C7 N2 #2 C8 #9 H20 1 34 1 5 0 -61.286 0.000 0.000 0.000 0.247
C8 N2 #2 C2 #4 H3 1 34 1 5 0 26.114 0.148 0.000 0.000 0.247
C8 N2 #2 C2 #4 H4 1 34 1 5 0 -93.536 0.146 0.000 0.000 0.247
C8 N2 #2 C3 #5 H5 1 34 1 5 0 117.223 0.246 0.000 0.000 0.247
C8 N2 #2 C3 #5 H6 1 34 1 5 0 -4.012 0.244 0.000 0.000 0.247
C8 N2 #2 C7 #8 H15 1 34 1 5 0 178.927 0.000 0.000 0.000 0.247
C8 N2 #2 C7 #8 H16 1 34 1 5 0 59.022 0.000 0.000 0.000 0.247
C8 N2 #2 C7 #8 H17 1 34 1 5 0 -60.957 0.000 0.000 0.000 0.247
H1 C1 #3 C2 #4 H3 5 1 1 5 0 -162.007 -0.061 0.284 -1.386 0.314
H1 C1 #3 C2 #4 H4 5 1 1 5 0 -37.891 -0.175 0.284 -1.386 0.314
H2 C1 #3 C2 #4 H3 5 1 1 5 0 -37.379 -0.158 0.284 -1.386 0.314
H2 C1 #3 C2 #4 H4 5 1 1 5 0 86.738 -1.101 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.2079
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.413 20.053 46.575 -26.521 4.349 0.011
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #6 N2 #2 3.357 0.081 0.461 -0.380 -37.215 3.914 0.070
C5 #6 C2 #4 3.174 0.353 0.903 -0.550 19.546 3.938 0.068
C6 #7 N2 #2 3.664 -0.054 0.161 -0.215 -34.136 3.914 0.070
C6 #7 C2 #4 3.728 -0.058 0.136 -0.194 16.680 3.938 0.068
C7 #8 N1 #1 3.489 -0.004 0.292 -0.295 -35.821 3.914 0.070
C7 #8 C1 #3 3.272 0.192 0.644 -0.452 18.970 3.938 0.068
C7 #8 C6 #7 4.328 -0.053 0.020 -0.073 19.189 3.938 0.068
C8 #9 N1 #1 3.561 -0.031 0.228 -0.259 -35.111 3.914 0.070
C8 #9 C1 #3 3.691 -0.054 0.153 -0.207 16.844 3.938 0.068
C8 #9 C5 #6 3.991 -0.067 0.057 -0.124 20.792 3.938 0.068
H1 #10 N2 #2 2.842 0.186 0.445 -0.258 0.000 3.563 0.030
H1 #10 C3 #5 2.848 0.200 0.456 -0.256 0.000 3.599 0.028
H1 #10 C5 #6 3.410 -0.024 0.055 -0.080 0.000 3.599 0.028
H1 #10 C6 #7 2.540 0.908 1.442 -0.533 0.000 3.599 0.028
H1 #10 C7 #8 3.186 0.003 0.127 -0.124 0.000 3.599 0.028
H2 #11 N2 #2 3.372 -0.026 0.060 -0.085 0.000 3.563 0.030
H2 #11 C3 #5 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #11 C5 #6 2.582 0.753 1.233 -0.480 0.000 3.599 0.028
H2 #11 C6 #7 2.968 0.094 0.290 -0.197 0.000 3.599 0.028
H3 #12 N1 #1 2.839 0.189 0.449 -0.260 0.000 3.563 0.030
H3 #12 C3 #5 2.959 0.100 0.300 -0.201 0.000 3.599 0.028
H3 #12 C5 #6 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H3 #12 C7 #8 3.374 -0.022 0.063 -0.085 0.000 3.599 0.028
H3 #12 C8 #9 2.503 1.065 1.650 -0.586 0.000 3.599 0.028
H3 #12 H1 #10 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H3 #12 H2 #11 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H4 #13 N1 #1 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H4 #13 C3 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H4 #13 C7 #8 2.532 0.939 1.482 -0.544 0.000 3.599 0.028
H4 #13 C8 #9 3.044 0.050 0.217 -0.167 0.000 3.599 0.028
H4 #13 H1 #10 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H4 #13 H2 #11 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022
H5 #14 C1 #3 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H5 #14 C2 #4 3.192 0.002 0.124 -0.123 0.000 3.599 0.028
H5 #14 C5 #6 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H5 #14 C6 #7 2.483 1.156 1.772 -0.615 0.000 3.599 0.028
H5 #14 C7 #8 2.435 1.413 2.110 -0.697 0.000 3.599 0.028
H5 #14 C8 #9 3.210 -0.002 0.116 -0.118 0.000 3.599 0.028
H5 #14 H1 #10 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H6 #15 C1 #3 3.277 -0.013 0.091 -0.104 0.000 3.599 0.028
H6 #15 C2 #4 3.166 0.008 0.137 -0.129 0.000 3.599 0.028
H6 #15 C5 #6 2.482 1.161 1.777 -0.617 0.000 3.599 0.028
H6 #15 C6 #7 3.096 0.029 0.178 -0.149 0.000 3.599 0.028
H6 #15 C7 #8 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028
H6 #15 C8 #9 2.477 1.188 1.814 -0.626 0.000 3.599 0.028
H9 #16 C1 #3 2.743 0.353 0.679 -0.327 0.000 3.599 0.028
H9 #16 C2 #4 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028
H9 #16 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H9 #16 C6 #7 2.681 0.478 0.856 -0.378 0.000 3.599 0.028
H9 #16 H2 #11 2.381 0.123 0.304 -0.181 0.000 2.970 0.022
H10 #17 C1 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H10 #17 C3 #5 2.739 0.358 0.688 -0.329 0.000 3.599 0.028
H10 #17 C6 #7 2.670 0.503 0.891 -0.388 0.000 3.599 0.028
H10 #17 H6 #15 2.374 0.130 0.314 -0.184 0.000 2.970 0.022
H11 #18 N2 #2 3.140 0.007 0.142 -0.135 0.000 3.563 0.030
H11 #18 C1 #3 2.738 0.360 0.690 -0.330 0.000 3.599 0.028
H11 #18 C2 #4 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H11 #18 C3 #5 2.705 0.425 0.781 -0.357 0.000 3.599 0.028
H11 #18 C6 #7 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #18 C8 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #18 H2 #11 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022
H11 #18 H3 #12 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H11 #18 H6 #15 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H12 #19 C1 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H12 #19 C3 #5 2.733 0.370 0.703 -0.334 0.000 3.599 0.028
H12 #19 C5 #6 2.674 0.493 0.876 -0.384 0.000 3.599 0.028
H12 #19 H5 #14 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H12 #19 H6 #15 2.988 -0.022 0.020 -0.041 0.000 2.970 0.022
H12 #19 H9 #16 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H12 #19 H10 #17 2.407 0.102 0.270 -0.169 0.000 2.970 0.022
H13 #20 C1 #3 2.737 0.363 0.693 -0.331 0.000 3.599 0.028
H13 #20 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H13 #20 C5 #6 2.675 0.492 0.875 -0.383 0.000 3.599 0.028
H13 #20 H1 #10 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H13 #20 H2 #11 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022
H13 #20 H9 #16 2.419 0.092 0.256 -0.164 0.000 2.970 0.022
H13 #20 H10 #17 3.003 -0.021 0.019 -0.040 0.000 2.970 0.022
H14 #21 N2 #2 3.687 -0.028 0.019 -0.048 0.000 3.563 0.030
H14 #21 C1 #3 2.721 0.392 0.736 -0.343 0.000 3.599 0.028
H14 #21 C2 #4 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028
H14 #21 C3 #5 2.714 0.407 0.757 -0.349 0.000 3.599 0.028
H14 #21 C5 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H14 #21 H1 #10 2.312 0.199 0.417 -0.219 0.000 2.970 0.022
H14 #21 H5 #14 2.322 0.187 0.400 -0.213 0.000 2.970 0.022
H15 #22 N1 #1 3.364 -0.025 0.062 -0.087 0.000 3.563 0.030
H15 #22 C1 #3 3.008 0.069 0.250 -0.180 0.000 3.599 0.028
H15 #22 C2 #4 2.715 0.405 0.754 -0.349 0.000 3.599 0.028
H15 #22 C3 #5 2.712 0.411 0.762 -0.351 0.000 3.599 0.028
H15 #22 C6 #7 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028
H15 #22 C8 #9 3.420 -0.025 0.053 -0.078 0.000 3.599 0.028
H15 #22 H1 #10 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H15 #22 H4 #13 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H15 #22 H5 #14 2.412 0.098 0.265 -0.167 0.000 2.970 0.022
H16 #23 C1 #3 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028
H16 #23 C2 #4 2.746 0.347 0.670 -0.324 0.000 3.599 0.028
H16 #23 C3 #5 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H16 #23 C8 #9 2.669 0.506 0.895 -0.389 0.000 3.599 0.028
H16 #23 H4 #13 2.375 0.129 0.313 -0.184 0.000 2.970 0.022
H17 #24 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H17 #24 C3 #5 2.718 0.399 0.744 -0.346 0.000 3.599 0.028
H17 #24 C8 #9 2.685 0.468 0.841 -0.374 0.000 3.599 0.028
H17 #24 H5 #14 2.393 0.113 0.289 -0.175 0.000 2.970 0.022
H18 #25 N1 #1 3.486 -0.029 0.039 -0.069 0.000 3.563 0.030
H18 #25 C1 #3 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H18 #25 C2 #4 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H18 #25 C3 #5 2.710 0.415 0.767 -0.352 0.000 3.599 0.028
H18 #25 C5 #6 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H18 #25 C7 #8 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H18 #25 H3 #12 2.326 0.181 0.392 -0.210 0.000 2.970 0.022
H18 #25 H6 #15 2.392 0.114 0.290 -0.176 0.000 2.970 0.022
H18 #25 H11 #18 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022
H19 #26 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H19 #26 C3 #5 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H19 #26 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028
H19 #26 H6 #15 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H19 #26 H16 #23 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022
H19 #26 H17 #24 2.415 0.096 0.261 -0.165 0.000 2.970 0.022
H20 #27 C2 #4 2.726 0.383 0.722 -0.339 0.000 3.599 0.028
H20 #27 C3 #5 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028
H20 #27 C7 #8 2.685 0.467 0.841 -0.374 0.000 3.599 0.028
H20 #27 H3 #12 2.642 0.000 0.093 -0.093 0.000 2.970 0.022
H20 #27 H4 #13 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022
H20 #27 H16 #23 2.417 0.094 0.259 -0.165 0.000 2.970 0.022
H20 #27 H17 #24 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE 981051408
New Structure Name/Conformational Index: CORDOC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 CL1 #2 CL C1 #3 CR C2 #4 CR
C3 #5 C=OR C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CB O1 #12 O2S
O2 #13 O2S O3 #14 O=CR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H51 #19 HC H61 #20 HC
H71 #21 HC H81 #22 HC H91 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 CL1 #2 12 C1 #3 1 C2 #4 1
C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 37 O1 #12 32
O2 #13 32 O3 #14 7 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H51 #19 5 H61 #20 5
H71 #21 5 H81 #22 5 H91 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O1 #12 0.000
O2 #13 0.000 O3 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H51 #19 0.000 H61 #20 0.000
H71 #21 0.000 H81 #22 0.000 H91 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 CL1 #2 -0.290 C1 #3 0.105 C2 #4 0.456
C3 #5 0.423 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 O1 #12 -0.650
O2 #13 -0.650 O3 #14 -0.570 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H51 #19 0.150 H61 #20 0.150
H71 #21 0.150 H81 #22 0.150 H91 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 57.69574
Bond Stretching 1.99837
Angle Bending 4.84536
Out-of-Plane Bending 0.03188
Stretch-Bend 0.73894
Bond Torsion
Rotatable Bonds 6.01261
Ring Bonds 0.02136
Total Torsion 6.03397
Nonbonded
vdW Repulsion 47.54736
vdW Attraction -26.25843
Net vdW 21.28893
Electrostatic 22.75829
RMS gradient = 3.16E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 18 1 0 1.780 1.772 0.008 0.015 3.258
S1 #1 C2 #4 18 1 0 1.790 1.772 0.018 0.072 3.258
S1 #1 O1 #12 18 32 0 1.454 1.450 0.004 0.013 10.748
S1 #1 O2 #13 18 32 0 1.451 1.450 0.001 0.000 10.748
CL1 #2 C2 #4 12 1 0 1.787 1.773 0.014 0.039 2.974
C1 #3 H11 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #3 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #3 H13 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766
C2 #4 C3 #5 1 3 0 1.514 1.492 0.022 0.142 4.190
C2 #4 H21 #18 1 5 0 1.092 1.093 -0.001 0.001 4.766
C3 #5 C4 #6 3 37 1 1.491 1.457 0.034 0.359 4.488
C3 #5 O3 #14 3 7 0 1.232 1.222 0.010 0.099 12.950
C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.243 5.573
C4 #6 C9 #11 37 37 0 1.402 1.374 0.028 0.296 5.573
C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573
C5 #7 H51 #19 37 5 0 1.085 1.084 0.001 0.001 5.306
C6 #8 C7 #9 37 37 0 1.394 1.374 0.020 0.159 5.573
C6 #8 H61 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.139 5.573
C7 #9 H71 #21 37 5 0 1.087 1.084 0.003 0.005 5.306
C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.175 5.573
C8 #10 H81 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #11 H91 #23 37 5 0 1.089 1.084 0.005 0.010 5.306
TOTAL BOND STRAIN ENERGY = 1.9984
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 1 18 1 0 105.959 101.166 4.793 0.599 1.230
C1 S1 #1 O1 1 18 32 0 105.446 107.066 -1.620 0.084 1.446
C1 S1 #1 O2 1 18 32 0 107.236 107.066 0.170 0.001 1.446
C2 S1 #1 O1 1 18 32 0 107.354 107.066 0.288 0.003 1.446
C2 S1 #1 O2 1 18 32 0 110.006 107.066 2.940 0.268 1.446
O1 S1 #1 O2 32 18 32 0 119.944 120.924 -0.980 0.033 1.569
S1 C1 #3 H11 18 1 5 0 109.915 106.855 3.060 0.133 0.663
S1 C1 #3 H12 18 1 5 0 107.735 106.855 0.880 0.011 0.663
S1 C1 #3 H13 18 1 5 0 108.969 106.855 2.114 0.064 0.663
H11 C1 #3 H12 5 1 5 0 109.122 108.836 0.286 0.001 0.516
H11 C1 #3 H13 5 1 5 0 111.459 108.836 2.623 0.076 0.516
H12 C1 #3 H13 5 1 5 0 109.564 108.836 0.728 0.006 0.516
S1 C2 #4 CL1 18 1 12 0 109.944 104.827 5.117 0.719 1.299
S1 C2 #4 C3 18 1 3 0 110.087 108.119 1.968 0.094 1.120
S1 C2 #4 H21 18 1 5 0 108.896 106.855 2.041 0.060 0.663
CL1 C2 #4 C3 12 1 3 0 110.361 106.064 4.297 0.446 1.136
CL1 C2 #4 H21 12 1 5 0 106.327 108.162 -1.835 0.052 0.698
C3 C2 #4 H21 3 1 5 0 111.149 108.385 2.764 0.107 0.650
C2 C3 #5 C4 1 3 37 1 119.630 115.191 4.439 0.440 1.051
C2 C3 #5 O3 1 3 7 0 123.498 124.410 -0.912 0.017 0.938
C4 C3 #5 O3 37 3 7 1 116.841 119.968 -3.127 0.161 0.734
C3 C4 #6 C5 3 37 37 1 122.583 114.475 8.108 1.085 0.798
C3 C4 #6 C9 3 37 37 1 117.889 114.475 3.414 0.199 0.798
C5 C4 #6 C9 37 37 37 0 119.502 119.977 -0.475 0.003 0.669
C4 C5 #7 C6 37 37 37 0 119.903 119.977 -0.074 0.000 0.669
C4 C5 #7 H51 37 37 5 0 122.270 120.571 1.699 0.035 0.563
C6 C5 #7 H51 37 37 5 0 117.826 120.571 -2.745 0.095 0.563
C5 C6 #8 C7 37 37 37 0 120.287 119.977 0.310 0.001 0.669
C5 C6 #8 H61 37 37 5 0 119.979 120.571 -0.592 0.004 0.563
C7 C6 #8 H61 37 37 5 0 119.734 120.571 -0.837 0.009 0.563
C6 C7 #9 C8 37 37 37 0 120.021 119.977 0.044 0.000 0.669
C6 C7 #9 H71 37 37 5 0 120.029 120.571 -0.542 0.004 0.563
C8 C7 #9 H71 37 37 5 0 119.950 120.571 -0.621 0.005 0.563
C7 C8 #10 C9 37 37 37 0 119.923 119.977 -0.054 0.000 0.669
C7 C8 #10 H81 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C9 C8 #10 H81 37 37 5 0 119.942 120.571 -0.629 0.005 0.563
C4 C9 #11 C8 37 37 37 0 120.352 119.977 0.375 0.002 0.669
C4 C9 #11 H91 37 37 5 0 120.344 120.571 -0.227 0.001 0.563
C8 C9 #11 H91 37 37 5 0 119.303 120.571 -1.268 0.020 0.563
TOTAL ANGLE STRAIN ENERGY = 4.8454
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 1 18 1 0 105.959 4.793 0.008 0.002 0.023
C2 S1 #1 C1 1 18 1 0 105.959 4.793 0.018 0.005 0.023
C1 S1 #1 O1 1 18 32 0 105.446 -1.620 0.008 0.003 -0.091
O1 S1 #1 C1 32 18 1 0 105.446 -1.620 0.004 -0.007 0.390
C1 S1 #1 O2 1 18 32 0 107.236 0.170 0.008 0.000 -0.091
O2 S1 #1 C1 32 18 1 0 107.236 0.170 0.001 0.000 0.390
C2 S1 #1 O1 1 18 32 0 107.354 0.288 0.018 -0.001 -0.091
O1 S1 #1 C2 32 18 1 0 107.354 0.288 0.004 0.001 0.390
C2 S1 #1 O2 1 18 32 0 110.006 2.940 0.018 -0.012 -0.091
O2 S1 #1 C2 32 18 1 0 110.006 2.940 0.001 0.001 0.390
O1 S1 #1 O2 32 18 32 0 119.944 -0.980 0.004 -0.004 0.404
O2 S1 #1 O1 32 18 32 0 119.944 -0.980 0.001 0.000 0.404
S1 C1 #3 H11 18 1 5 0 109.915 3.060 0.008 0.014 0.218
H11 C1 #3 S1 5 1 18 0 109.915 3.060 -0.002 -0.002 0.121
S1 C1 #3 H12 18 1 5 0 107.735 0.880 0.008 0.004 0.218
H12 C1 #3 S1 5 1 18 0 107.735 0.880 0.000 0.000 0.121
S1 C1 #3 H13 18 1 5 0 108.969 2.114 0.008 0.009 0.218
H13 C1 #3 S1 5 1 18 0 108.969 2.114 -0.001 -0.001 0.121
H11 C1 #3 H12 5 1 5 0 109.122 0.286 -0.002 0.000 0.115
H12 C1 #3 H11 5 1 5 0 109.122 0.286 0.000 0.000 0.115
H11 C1 #3 H13 5 1 5 0 111.459 2.623 -0.002 -0.002 0.115
H13 C1 #3 H11 5 1 5 0 111.459 2.623 -0.001 -0.001 0.115
H12 C1 #3 H13 5 1 5 0 109.564 0.728 0.000 0.000 0.115
H13 C1 #3 H12 5 1 5 0 109.564 0.728 -0.001 0.000 0.115
S1 C2 #4 CL1 18 1 12 0 109.944 5.117 0.018 0.115 0.500
CL1 C2 #4 S1 12 1 18 0 109.944 5.117 0.014 0.088 0.500
S1 C2 #4 C3 18 1 3 0 110.087 1.968 0.018 0.044 0.500
C3 C2 #4 S1 3 1 18 0 110.087 1.968 0.022 0.033 0.300
S1 C2 #4 H21 18 1 5 0 108.896 2.041 0.018 0.020 0.218
H21 C2 #4 S1 5 1 18 0 108.896 2.041 -0.001 -0.001 0.121
CL1 C2 #4 C3 12 1 3 0 110.361 4.297 0.014 0.074 0.500
C3 C2 #4 CL1 3 1 12 0 110.361 4.297 0.022 0.072 0.300
CL1 C2 #4 H21 12 1 5 0 106.327 -1.835 0.014 -0.024 0.380
H21 C2 #4 CL1 5 1 12 0 106.327 -1.835 -0.001 0.000 -0.018
C3 C2 #4 H21 3 1 5 0 111.149 2.764 0.022 0.024 0.157
H21 C2 #4 C3 5 1 3 0 111.149 2.764 -0.001 -0.001 0.115
C2 C3 #5 C4 1 3 37 2 119.630 4.439 0.022 0.054 0.217
C4 C3 #5 C2 37 3 1 2 119.630 4.439 0.034 0.080 0.207
C2 C3 #5 O3 1 3 7 0 123.498 -0.912 0.022 -0.008 0.154
O3 C3 #5 C2 7 3 1 0 123.498 -0.912 0.010 -0.020 0.856
C4 C3 #5 O3 37 3 7 2 116.841 -3.127 0.034 -0.002 0.007
O3 C3 #5 C4 7 3 37 2 116.841 -3.127 0.010 -0.058 0.707
C3 C4 #6 C5 3 37 37 1 122.583 8.108 0.034 0.126 0.179
C5 C4 #6 C3 37 37 3 1 122.583 8.108 0.025 0.112 0.217
C3 C4 #6 C9 3 37 37 1 117.889 3.414 0.034 0.053 0.179
C9 C4 #6 C3 37 37 3 1 117.889 3.414 0.028 0.052 0.217
C5 C4 #6 C9 37 37 37 0 119.502 -0.475 0.025 0.012 -0.411
C9 C4 #6 C5 37 37 37 0 119.502 -0.475 0.028 0.014 -0.411
C4 C5 #7 C6 37 37 37 0 119.903 -0.074 0.025 0.002 -0.411
C6 C5 #7 C4 37 37 37 0 119.903 -0.074 0.024 0.002 -0.411
C4 C5 #7 H51 37 37 5 0 122.270 1.699 0.025 0.027 0.250
H51 C5 #7 C4 5 37 37 0 122.270 1.699 0.001 0.001 0.279
C6 C5 #7 H51 37 37 5 0 117.826 -2.745 0.024 -0.041 0.250
H51 C5 #7 C6 5 37 37 0 117.826 -2.745 0.001 -0.002 0.279
C5 C6 #8 C7 37 37 37 0 120.287 0.310 0.024 -0.008 -0.411
C7 C6 #8 C5 37 37 37 0 120.287 0.310 0.020 -0.007 -0.411
C5 C6 #8 H61 37 37 5 0 119.979 -0.592 0.024 -0.009 0.250
H61 C6 #8 C5 5 37 37 0 119.979 -0.592 0.004 -0.002 0.279
C7 C6 #8 H61 37 37 5 0 119.734 -0.837 0.020 -0.011 0.250
H61 C6 #8 C7 5 37 37 0 119.734 -0.837 0.004 -0.002 0.279
C6 C7 #9 C8 37 37 37 0 120.021 0.044 0.020 -0.001 -0.411
C8 C7 #9 C6 37 37 37 0 120.021 0.044 0.019 -0.001 -0.411
C6 C7 #9 H71 37 37 5 0 120.029 -0.542 0.020 -0.007 0.250
H71 C7 #9 C6 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279
C8 C7 #9 H71 37 37 5 0 119.950 -0.621 0.019 -0.007 0.250
H71 C7 #9 C8 5 37 37 0 119.950 -0.621 0.003 -0.002 0.279
C7 C8 #10 C9 37 37 37 0 119.923 -0.054 0.019 0.001 -0.411
C9 C8 #10 C7 37 37 37 0 119.923 -0.054 0.021 0.001 -0.411
C7 C8 #10 H81 37 37 5 0 120.134 -0.437 0.019 -0.005 0.250
H81 C8 #10 C7 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C9 C8 #10 H81 37 37 5 0 119.942 -0.629 0.021 -0.008 0.250
H81 C8 #10 C9 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279
C4 C9 #11 C8 37 37 37 0 120.352 0.375 0.028 -0.011 -0.411
C8 C9 #11 C4 37 37 37 0 120.352 0.375 0.021 -0.008 -0.411
C4 C9 #11 H91 37 37 5 0 120.344 -0.227 0.028 -0.004 0.250
H91 C9 #11 C4 5 37 37 0 120.344 -0.227 0.005 -0.001 0.279
C8 C9 #11 H91 37 37 5 0 119.303 -1.268 0.021 -0.017 0.250
H91 C9 #11 C8 5 37 37 0 119.303 -1.268 0.005 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7389
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C3 C4 O3 #14 1 3 37 7 -1.720 0.009 0.138
C2 C3 O3 C4 #6 1 3 7 37 1.793 0.010 0.138
C4 C3 O3 C2 #4 37 3 7 1 -1.676 0.008 0.138
C3 C4 C5 C9 #11 3 37 37 37 -1.654 0.002 0.027
C3 C4 C9 C5 #7 3 37 37 37 1.577 0.001 0.027
C5 C4 C9 C3 #5 37 37 37 3 -1.602 0.002 0.027
C4 C5 C6 H51 #19 37 37 37 5 0.102 0.000 0.015
C4 C5 H51 C6 #8 37 37 5 37 -0.105 0.000 0.015
C6 C5 H51 C4 #6 37 37 5 37 0.100 0.000 0.015
C5 C6 C7 H61 #20 37 37 37 5 -0.107 0.000 0.015
C5 C6 H61 C7 #9 37 37 5 37 0.107 0.000 0.015
C7 C6 H61 C5 #7 37 37 5 37 -0.107 0.000 0.015
C6 C7 C8 H71 #21 37 37 37 5 0.000 0.000 0.015
C6 C7 H71 C8 #10 37 37 5 37 0.000 0.000 0.015
C8 C7 H71 C6 #8 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H81 #22 37 37 37 5 -0.058 0.000 0.015
C7 C8 H81 C9 #11 37 37 5 37 0.058 0.000 0.015
C9 C8 H81 C7 #9 37 37 5 37 -0.058 0.000 0.015
C4 C9 C8 H91 #23 37 37 37 5 0.271 0.000 0.015
C4 C9 H91 C8 #10 37 37 5 37 -0.271 0.000 0.015
C8 C9 H91 C4 #6 37 37 5 37 0.268 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0319
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #4 C3 #5 C4 18 1 3 37 2 64.292 0.410 0.000 0.500 0.350
S1 C2 #4 C3 #5 O3 18 1 3 7 0 -117.771 0.712 0.000 0.400 0.400
CL1 C2 #4 S1 #1 C1 12 1 18 1 0 40.382 0.024 0.000 0.000 0.100
CL1 C2 #4 S1 #1 O1 12 1 18 32 0 152.690 0.043 0.000 0.000 0.100
CL1 C2 #4 S1 #1 O2 12 1 18 32 0 -75.219 0.015 0.000 0.000 0.100
CL1 C2 #4 C3 #5 C4 12 1 3 37 2 -174.167 0.013 0.000 0.500 0.350
CL1 C2 #4 C3 #5 O3 12 1 3 7 0 3.770 0.398 0.000 0.400 0.400
C1 S1 #1 C2 #4 C3 1 18 1 3 0 162.172 0.020 0.000 0.000 0.100
C1 S1 #1 C2 #4 H21 1 18 1 5 0 -75.741 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H11 1 18 1 5 0 -71.642 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H12 1 18 1 5 0 169.563 0.000 0.000 0.000 0.000
C2 S1 #1 C1 #3 H13 1 18 1 5 0 50.768 0.000 0.000 0.000 0.000
C2 C3 #5 C4 #6 C5 1 3 37 37 1 31.913 0.679 0.000 2.428 0.000
C2 C3 #5 C4 #6 C9 1 3 37 37 1 -149.959 0.609 0.000 2.428 0.000
C3 C2 #4 S1 #1 O1 3 1 18 32 0 -85.521 0.038 0.000 0.000 0.100
C3 C2 #4 S1 #1 O2 3 1 18 32 0 46.570 0.012 0.000 0.000 0.100
C3 C4 #6 C5 #7 C6 3 37 37 37 0 179.322 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H51 3 37 37 5 0 -0.557 0.001 0.000 7.000 0.000
C3 C4 #6 C9 #11 C8 3 37 37 37 0 -179.341 0.001 0.000 7.000 0.000
C3 C4 #6 C9 #11 H91 3 37 37 5 0 0.973 0.002 0.000 7.000 0.000
C4 C3 #5 C2 #4 H21 37 3 1 5 2 -56.452 0.000 0.000 0.000 0.056
C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.554 0.001 0.000 7.000 0.000
C4 C5 #7 C6 #8 H61 37 37 37 5 0 179.323 0.001 0.000 7.000 0.000
C4 C9 #11 C8 #10 C7 37 37 37 37 0 0.404 0.000 0.000 7.000 0.000
C4 C9 #11 C8 #10 H81 37 37 37 5 0 -179.530 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 O3 37 37 3 7 1 -146.159 0.700 0.000 2.256 0.000
C5 C4 #6 C9 #11 C8 37 37 37 37 0 -1.153 0.003 0.000 7.000 0.000
C5 C4 #6 C9 #11 H91 37 37 37 5 0 179.161 0.002 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.202 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 H71 37 37 37 5 0 179.846 0.000 0.000 7.000 0.000
C6 C5 #7 C4 #6 C9 37 37 37 37 0 1.223 0.003 0.000 7.000 0.000
C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.278 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H81 37 37 37 5 0 -179.789 0.000 0.000 7.000 0.000
C7 C6 #8 C5 #7 H51 37 37 37 5 0 179.331 0.001 0.000 7.000 0.000
C7 C8 #10 C9 #11 H91 37 37 37 5 0 -179.907 0.000 0.000 7.000 0.000
C8 C7 #9 C6 #8 H61 37 37 37 5 0 179.921 0.000 0.000 7.000 0.000
C9 C4 #6 C3 #5 O3 37 37 3 7 1 31.969 0.632 0.000 2.256 0.000
C9 C4 #6 C5 #7 H51 37 37 37 5 0 -178.656 0.004 0.000 7.000 0.000
C9 C8 #10 C7 #9 H71 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000
O1 S1 #1 C1 #3 H11 32 18 1 5 0 174.725 0.012 0.000 0.585 0.388
O1 S1 #1 C1 #3 H12 32 18 1 5 0 55.931 0.406 0.000 0.585 0.388
O1 S1 #1 C1 #3 H13 32 18 1 5 0 -62.865 0.465 0.000 0.585 0.388
O1 S1 #1 C2 #4 H21 32 18 1 5 0 36.567 0.336 0.000 0.585 0.388
O2 S1 #1 C1 #3 H11 32 18 1 5 0 45.828 0.352 0.000 0.585 0.388
O2 S1 #1 C1 #3 H12 32 18 1 5 0 -72.967 0.578 0.000 0.585 0.388
O2 S1 #1 C1 #3 H13 32 18 1 5 0 168.238 0.060 0.000 0.585 0.388
O2 S1 #1 C2 #4 H21 32 18 1 5 0 168.658 0.056 0.000 0.585 0.388
O3 C3 #5 C2 #4 H21 7 3 1 5 0 121.485 -0.558 0.659 -1.407 0.308
H51 C5 #7 C6 #8 H61 5 37 37 5 0 -0.793 0.001 0.000 7.000 0.000
H61 C6 #8 C7 #9 H71 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000
H71 C7 #9 C8 #10 H81 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000
H81 C8 #10 C9 #11 H91 5 37 37 5 0 0.160 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.0340
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
50.060 21.289 47.547 -26.258 22.758 6.013
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 CL1 #2 3.117 1.315 2.723 -1.408 -2.399 4.017 0.136
C3 #5 C1 #3 4.174 -0.062 0.034 -0.096 2.622 3.961 0.068
C4 #6 S1 #1 3.291 0.749 1.860 -1.111 7.001 4.100 0.133
C4 #6 CL1 #2 4.131 -0.136 0.141 -0.278 -1.489 4.142 0.136
C5 #7 S1 #1 3.624 0.021 0.618 -0.596 -14.774 4.100 0.133
C5 #7 CL1 #2 4.771 -0.086 0.021 -0.108 2.996 4.142 0.136
C5 #7 C2 #4 3.074 0.959 1.785 -0.826 -5.455 4.075 0.067
C6 #8 S1 #1 4.752 -0.082 0.019 -0.101 -11.303 4.100 0.133
C6 #8 C2 #4 4.447 -0.054 0.021 -0.075 -5.053 4.075 0.067
C6 #8 C3 #5 3.808 -0.048 0.167 -0.215 -4.094 4.095 0.067
C7 #9 C3 #5 4.289 -0.062 0.037 -0.099 -4.854 4.095 0.067
C7 #9 C4 #6 2.799 3.907 5.743 -1.836 -1.130 4.193 0.068
C8 #10 C3 #5 3.772 -0.041 0.188 -0.229 -4.133 4.095 0.067
C8 #10 C5 #7 2.796 3.940 5.786 -1.846 1.969 4.193 0.068
C9 #11 S1 #1 4.262 -0.126 0.081 -0.207 -12.586 4.100 0.133
C9 #11 C2 #4 3.805 -0.050 0.158 -0.208 -4.421 4.075 0.067
C9 #11 C6 #8 2.787 4.073 5.960 -1.886 1.975 4.193 0.068
O1 #12 CL1 #2 4.113 -0.121 0.065 -0.186 11.277 3.888 0.135
O1 #12 C3 #5 3.342 0.032 0.360 -0.328 -20.179 3.823 0.068
O1 #12 C4 #6 3.313 0.150 0.556 -0.407 -5.532 3.955 0.064
O1 #12 C5 #7 3.110 0.509 1.121 -0.612 10.246 3.955 0.064
O1 #12 C6 #8 3.974 -0.064 0.061 -0.125 8.045 3.955 0.064
O1 #12 C9 #11 4.309 -0.052 0.021 -0.073 7.428 3.955 0.064
O2 #13 CL1 #2 3.449 0.008 0.596 -0.587 13.418 3.888 0.135
O2 #13 C3 #5 3.015 0.514 1.151 -0.637 -22.332 3.823 0.068
O2 #13 C4 #6 3.598 -0.028 0.210 -0.239 -5.101 3.955 0.064
O2 #13 C5 #7 4.317 -0.052 0.021 -0.072 7.415 3.955 0.064
O2 #13 C9 #11 4.138 -0.060 0.036 -0.096 7.730 3.955 0.064
O3 #14 S1 #1 3.658 -0.125 0.200 -0.325 -41.712 3.784 0.130
O3 #14 CL1 #2 2.891 1.936 3.565 -1.628 13.999 3.845 0.128
O3 #14 C5 #7 3.550 -0.023 0.207 -0.231 5.915 3.916 0.061
O3 #14 C8 #10 4.153 -0.054 0.028 -0.083 6.755 3.916 0.061
O3 #14 C9 #11 2.783 1.824 2.931 -1.107 7.517 3.916 0.061
O3 #14 O2 #13 3.620 -0.075 0.061 -0.136 33.525 3.559 0.076
H11 #15 CL1 #2 2.823 0.681 1.301 -0.620 0.000 3.713 0.053
H11 #15 C2 #4 3.145 0.013 0.149 -0.135 0.000 3.599 0.028
H11 #15 O1 #12 3.511 -0.032 0.020 -0.053 0.000 3.368 0.034
H11 #15 O2 #13 2.767 0.124 0.372 -0.247 0.000 3.368 0.034
H12 #16 CL1 #2 4.191 -0.037 0.011 -0.047 0.000 3.713 0.053
H12 #16 C2 #4 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #16 O1 #12 2.769 0.123 0.369 -0.246 0.000 3.368 0.034
H12 #16 O2 #13 2.937 0.019 0.187 -0.168 0.000 3.368 0.034
H13 #17 CL1 #2 3.168 0.073 0.368 -0.295 0.000 3.713 0.053
H13 #17 C2 #4 2.947 0.109 0.314 -0.206 0.000 3.599 0.028
H13 #17 O1 #12 2.841 0.067 0.275 -0.208 0.000 3.368 0.034
H13 #17 O2 #13 3.516 -0.032 0.020 -0.052 0.000 3.368 0.034
H21 #18 C1 #3 3.171 0.007 0.135 -0.128 0.000 3.599 0.028
H21 #18 C4 #6 2.873 0.335 0.631 -0.297 0.000 3.793 0.025
H21 #18 C5 #7 2.866 0.347 0.649 -0.302 0.000 3.793 0.025
H21 #18 O1 #12 2.708 0.188 0.472 -0.284 0.000 3.368 0.034
H21 #18 O2 #13 3.557 -0.031 0.017 -0.048 0.000 3.368 0.034
H21 #18 O3 #14 3.144 -0.033 0.062 -0.095 0.000 3.280 0.036
H21 #18 H13 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H51 #19 S1 #1 3.466 -0.048 0.102 -0.150 15.438 3.643 0.054
H51 #19 C2 #4 2.824 0.229 0.500 -0.271 7.906 3.599 0.028
H51 #19 C3 #5 2.802 0.290 0.585 -0.295 5.537 3.633 0.027
H51 #19 C7 #9 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H51 #19 C8 #10 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H51 #19 C9 #11 3.420 -0.007 0.090 -0.097 -1.615 3.793 0.025
H51 #19 O1 #12 2.866 0.052 0.248 -0.197 -11.102 3.368 0.034
H51 #19 H21 #18 2.259 0.279 0.533 -0.254 0.000 2.970 0.022
H61 #20 C4 #6 3.407 -0.005 0.094 -0.099 0.931 3.793 0.025
H61 #20 C8 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H61 #20 C9 #11 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H61 #20 H51 #19 2.448 0.073 0.224 -0.151 2.243 2.970 0.022
H71 #21 C4 #6 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025
H71 #21 C5 #7 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H71 #21 C9 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H71 #21 H61 #20 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H81 #22 C4 #6 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025
H81 #22 C5 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H81 #22 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H81 #22 H71 #21 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H91 #23 C3 #5 2.677 0.537 0.933 -0.396 5.793 3.633 0.027
H91 #23 C5 #7 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H91 #23 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H91 #23 C7 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H91 #23 O3 #14 2.533 0.377 0.763 -0.386 -10.993 3.280 0.036
H91 #23 H81 #22 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
POTASSIUM N-FORMYL-DITHIOCARBAMATE 981051408
New Structure Name/Conformational Index: CORWUB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S13 #1 S2CM S23 #2 S2CM C13 #3 CS2M N13 #4 NC=O
C23 #5 C=ON O13 #6 O=CN H13 #7 HNCO H23 #8 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S13 #1 72 S23 #2 72 C13 #3 41 N13 #4 10
C23 #5 3 O13 #6 7 H13 #7 28 H23 #8 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S13 #1 -0.500 S23 #2 -0.500 C13 #3 0.000 N13 #4 0.000
C23 #5 0.000 O13 #6 0.000 H13 #7 0.000 H23 #8 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S13 #1 -0.750 S23 #2 -0.750 C13 #3 0.796 N13 #4 -0.726
C23 #5 0.570 O13 #6 -0.570 H13 #7 0.370 H23 #8 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -84.01803
Bond Stretching 0.32598
Angle Bending 8.24563
Out-of-Plane Bending 0.00000
Stretch-Bend -0.68716
Bond Torsion
Rotatable Bonds 0.98100
Ring Bonds 0.00000
Total Torsion 0.98100
Nonbonded
vdW Repulsion 12.71040
vdW Attraction -5.33819
Net vdW 7.37221
Electrostatic -100.25568
RMS gradient = 1.72E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S13 #1 C13 #3 72 41 0 1.691 1.678 0.013 0.057 4.519
S23 #2 C13 #3 72 41 0 1.699 1.678 0.021 0.144 4.519
C13 #3 N13 #4 41 10 0 1.328 1.325 0.003 0.004 7.466
N13 #4 C23 #5 10 3 0 1.359 1.369 -0.010 0.045 5.829
N13 #4 H13 #7 10 28 0 1.008 1.015 -0.007 0.022 6.663
C23 #5 O13 #6 3 7 0 1.230 1.222 0.008 0.052 12.950
C23 #5 H23 #8 3 5 0 1.098 1.101 -0.003 0.002 4.650
TOTAL BOND STRAIN ENERGY = 0.3260
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S13 C13 #3 S23 72 41 72 0 123.386 130.128 -6.742 0.952 0.912
S13 C13 #3 N13 72 41 10 0 124.925 121.240 3.685 0.301 1.039
S23 C13 #3 N13 72 41 10 0 111.689 121.240 -9.551 2.216 1.039
C13 N13 #4 C23 41 10 3 0 126.067 115.913 10.154 2.306 1.098
C13 N13 #4 H13 41 10 28 0 119.504 128.067 -8.563 0.954 0.560
C23 N13 #4 H13 3 10 28 0 114.429 120.277 -5.848 0.449 0.575
N13 C23 #5 O13 10 3 7 0 122.227 127.152 -4.925 0.499 0.907
N13 C23 #5 H23 10 3 5 0 116.835 111.761 5.074 0.476 0.874
O13 C23 #5 H23 7 3 5 0 120.939 123.439 -2.500 0.093 0.670
TOTAL ANGLE STRAIN ENERGY = 8.2456
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S13 C13 #3 S23 72 41 72 0 123.386 -6.742 0.013 -0.113 0.500
S23 C13 #3 S13 72 41 72 0 123.386 -6.742 0.021 -0.182 0.500
S13 C13 #3 N13 72 41 10 0 124.925 3.685 0.013 0.062 0.500
N13 C13 #3 S13 10 41 72 0 124.925 3.685 0.003 0.007 0.300
S23 C13 #3 N13 72 41 10 0 111.689 -9.551 0.021 -0.258 0.500
N13 C13 #3 S23 10 41 72 0 111.689 -9.551 0.003 -0.019 0.300
C13 N13 #4 C23 41 10 3 0 126.067 10.154 0.003 0.021 0.300
C23 N13 #4 C13 3 10 41 0 126.067 10.154 -0.010 -0.078 0.300
C13 N13 #4 H13 41 10 28 0 119.504 -8.563 0.003 -0.017 0.300
H13 N13 #4 C13 28 10 41 0 119.504 -8.563 -0.007 0.015 0.100
C23 N13 #4 H13 3 10 28 0 114.429 -5.848 -0.010 0.021 0.137
H13 N13 #4 C23 28 10 3 0 114.429 -5.848 -0.007 0.007 0.066
N13 C23 #5 O13 10 3 7 0 122.227 -4.925 -0.010 0.045 0.353
O13 C23 #5 N13 7 3 10 0 122.227 -4.925 0.008 -0.072 0.771
N13 C23 #5 H23 10 3 5 0 116.835 5.074 -0.010 -0.081 0.619
H23 C23 #5 N13 5 3 10 0 116.835 5.074 -0.003 -0.005 0.169
O13 C23 #5 H23 7 3 5 0 120.939 -2.500 0.008 -0.038 0.805
H23 C23 #5 O13 5 3 7 0 120.939 -2.500 -0.003 0.001 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6872
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S13 C13 S23 N13 #4 72 41 72 10 0.000 0.000 0.180
S13 C13 N13 S23 #2 72 41 10 72 0.000 0.000 0.180
S23 C13 N13 S13 #1 72 41 10 72 0.000 0.000 0.180
C13 N13 C23 H13 #7 41 10 3 28 0.000 0.000 -0.030
C13 N13 H13 C23 #5 41 10 28 3 0.000 0.000 -0.030
C23 N13 H13 C13 #3 3 10 28 41 0.000 0.000 -0.030
N13 C23 O13 H23 #8 10 3 7 5 0.000 0.000 0.102
N13 C23 H23 O13 #6 10 3 5 7 0.000 0.000 0.102
O13 C23 H23 N13 #4 7 3 5 10 0.000 0.000 0.102
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S13 C13 #3 N13 #4 C23 72 41 10 3 0 0.004 0.000 0.000 6.000 0.000
S13 C13 #3 N13 #4 H13 72 41 10 28 0 179.998 0.000 0.000 6.000 0.000
S23 C13 #3 N13 #4 C23 72 41 10 3 0 -180.000 0.000 0.000 6.000 0.000
S23 C13 #3 N13 #4 H13 72 41 10 28 0 -0.006 0.000 0.000 6.000 0.000
C13 N13 #4 C23 #5 O13 41 10 3 7 0 179.995 0.000 0.000 6.000 0.000
C13 N13 #4 C23 #5 H23 41 10 3 5 0 -0.007 0.000 0.000 6.000 0.000
O13 C23 #5 N13 #4 H13 7 3 10 28 0 0.001 0.981 1.435 4.975 -0.454
H13 N13 #4 C23 #5 H23 28 10 3 5 0 179.999 0.000 -0.388 5.972 0.459
TOTAL TORSION STRAIN ENERGY = 0.9810
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-91.902 7.372 12.710 -5.338 -100.256 0.981
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C23 #5 S13 #1 3.109 3.857 6.120 -2.263 -33.700 4.407 0.119
C23 #5 S23 #2 3.842 0.066 0.647 -0.581 -27.354 4.407 0.119
O13 #6 S13 #1 4.339 -0.096 0.081 -0.177 32.348 4.281 0.097
O13 #6 S23 #2 4.753 -0.072 0.025 -0.097 29.554 4.281 0.097
O13 #6 C13 #3 3.505 -0.046 0.168 -0.213 -31.787 3.776 0.066
H13 #7 S23 #2 2.551 0.015 0.149 -0.134 -26.574 2.924 0.028
H13 #7 O13 #6 2.434 -0.019 0.020 -0.039 -21.142 2.443 0.019
H23 #8 S13 #1 2.686 3.094 4.387 -1.293 -5.463 4.182 0.037
H23 #8 S23 #2 4.295 -0.036 0.027 -0.063 -3.439 4.182 0.037
H23 #8 C13 #3 2.638 0.641 1.076 -0.435 4.425 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-2(3H)-BENZOTHIAZOLONE 981051408
New Structure Name/Conformational Index: COSFAR
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 O=CN N1 #3 NC=O C1 #4 CB
C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 C=ON C8 #11 CR H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HC H11 #16 HC
H22 #17 HC H33 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 7 N1 #3 10 C1 #4 37
C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 3 C8 #11 1 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 5 H11 #16 5
H22 #17 5 H33 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H11 #16 0.000
H22 #17 0.000 H33 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.242 O1 #2 -0.570 N1 #3 -0.477 C1 #4 -0.150
C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.117
C6 #9 0.102 C7 #10 0.771 C8 #11 0.300 H1 #12 0.150
H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H11 #16 0.000
H22 #17 0.000 H33 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 0.08160
Bond Stretching 1.44963
Angle Bending 8.17192
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35535
Bond Torsion
Rotatable Bonds -1.03876
Ring Bonds -0.46600
Total Torsion -1.50476
Nonbonded
vdW Repulsion 32.38231
vdW Attraction -16.21802
Net vdW 16.16429
Electrostatic -23.84413
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C6 #9 15 37 0 1.769 1.765 0.004 0.004 3.565
S1 #1 C7 #10 15 3 0 1.774 1.748 0.026 0.168 3.536
O1 #2 C7 #10 7 3 0 1.221 1.222 -0.001 0.001 12.950
N1 #3 C5 #8 10 37 0 1.409 1.395 0.014 0.076 5.482
N1 #3 C7 #10 10 3 0 1.387 1.369 0.018 0.138 5.829
N1 #3 C8 #11 10 1 0 1.442 1.436 0.006 0.010 4.664
C1 #4 C2 #5 37 37 0 1.396 1.374 0.022 0.188 5.573
C1 #4 C6 #9 37 37 0 1.386 1.374 0.012 0.054 5.573
C1 #4 H1 #12 37 5 0 1.086 1.084 0.002 0.001 5.306
C2 #5 C3 #6 37 37 0 1.403 1.374 0.029 0.309 5.573
C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306
C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.231 5.573
C3 #6 H3 #14 37 5 0 1.088 1.084 0.004 0.006 5.306
C4 #7 C5 #8 37 37 0 1.389 1.374 0.015 0.083 5.573
C4 #7 H4 #15 37 5 0 1.084 1.084 0.000 0.000 5.306
C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.174 5.573
C8 #11 H11 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #11 H22 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #11 H33 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.4496
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 S1 #1 C7 37 15 3 0 91.505 98.541 -7.036 1.489 1.308
C5 N1 #3 C7 37 10 3 0 115.105 118.596 -3.491 0.280 1.023
C5 N1 #3 C8 37 10 1 0 122.697 116.332 6.365 0.881 1.038
C7 N1 #3 C8 3 10 1 0 122.197 119.600 2.597 0.119 0.821
C2 C1 #4 C6 37 37 37 0 118.387 119.977 -1.590 0.037 0.669
C2 C1 #4 H1 37 37 5 0 120.617 120.571 0.046 0.000 0.563
C6 C1 #4 H1 37 37 5 0 120.996 120.571 0.425 0.002 0.563
C1 C2 #5 C3 37 37 37 0 120.450 119.977 0.473 0.003 0.669
C1 C2 #5 H2 37 37 5 0 119.801 120.571 -0.770 0.007 0.563
C3 C2 #5 H2 37 37 5 0 119.749 120.571 -0.822 0.008 0.563
C2 C3 #6 C4 37 37 37 0 120.656 119.977 0.679 0.007 0.669
C2 C3 #6 H3 37 37 5 0 119.578 120.571 -0.993 0.012 0.563
C4 C3 #6 H3 37 37 5 0 119.765 120.571 -0.806 0.008 0.563
C3 C4 #7 C5 37 37 37 0 118.551 119.977 -1.426 0.030 0.669
C3 C4 #7 H4 37 37 5 0 119.617 120.571 -0.954 0.011 0.563
C5 C4 #7 H4 37 37 5 0 121.832 120.571 1.261 0.019 0.563
N1 C5 #8 C4 10 37 37 0 126.701 117.918 8.783 1.627 1.025
N1 C5 #8 C6 10 37 37 0 112.778 117.918 -5.140 0.615 1.025
C4 C5 #8 C6 37 37 37 0 120.521 119.977 0.544 0.004 0.669
S1 C6 #9 C1 15 37 37 0 127.686 121.037 6.649 0.698 0.755
S1 C6 #9 C5 15 37 37 0 110.879 121.037 -10.158 1.829 0.755
C1 C6 #9 C5 37 37 37 0 121.435 119.977 1.458 0.031 0.669
S1 C7 #10 O1 15 3 7 0 122.810 123.313 -0.503 0.006 1.101
S1 C7 #10 N1 15 3 10 0 109.733 112.206 -2.473 0.159 1.167
O1 C7 #10 N1 7 3 10 0 127.457 127.152 0.305 0.002 0.907
N1 C8 #11 H11 10 1 5 0 109.379 107.646 1.733 0.048 0.740
N1 C8 #11 H22 10 1 5 0 109.374 107.646 1.728 0.048 0.740
N1 C8 #11 H33 10 1 5 0 110.952 107.646 3.306 0.173 0.740
H11 C8 #11 H22 5 1 5 0 109.954 108.836 1.118 0.014 0.516
H11 C8 #11 H33 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H22 C8 #11 H33 5 1 5 0 108.583 108.836 -0.253 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 8.1719
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 S1 #1 C7 37 15 3 0 91.505 -7.036 0.004 -0.020 0.300
C7 S1 #1 C6 3 15 37 0 91.505 -7.036 0.026 -0.140 0.300
C5 N1 #3 C7 37 10 3 0 115.105 -3.491 0.014 -0.037 0.300
C7 N1 #3 C5 3 10 37 0 115.105 -3.491 0.018 -0.049 0.300
C5 N1 #3 C8 37 10 1 0 122.697 6.365 0.014 0.067 0.300
C8 N1 #3 C5 1 10 37 0 122.697 6.365 0.006 0.026 0.300
C7 N1 #3 C8 3 10 1 0 122.197 2.597 0.018 0.041 0.340
C8 N1 #3 C7 1 10 3 0 122.197 2.597 0.006 -0.001 -0.021
C2 C1 #4 C6 37 37 37 0 118.387 -1.590 0.022 0.036 -0.411
C6 C1 #4 C2 37 37 37 0 118.387 -1.590 0.012 0.019 -0.411
C2 C1 #4 H1 37 37 5 0 120.617 0.046 0.022 0.001 0.250
H1 C1 #4 C2 5 37 37 0 120.617 0.046 0.002 0.000 0.279
C6 C1 #4 H1 37 37 5 0 120.996 0.425 0.012 0.003 0.250
H1 C1 #4 C6 5 37 37 0 120.996 0.425 0.002 0.000 0.279
C1 C2 #5 C3 37 37 37 0 120.450 0.473 0.022 -0.011 -0.411
C3 C2 #5 C1 37 37 37 0 120.450 0.473 0.029 -0.014 -0.411
C1 C2 #5 H2 37 37 5 0 119.801 -0.770 0.022 -0.011 0.250
H2 C2 #5 C1 5 37 37 0 119.801 -0.770 0.004 -0.002 0.279
C3 C2 #5 H2 37 37 5 0 119.749 -0.822 0.029 -0.015 0.250
H2 C2 #5 C3 5 37 37 0 119.749 -0.822 0.004 -0.002 0.279
C2 C3 #6 C4 37 37 37 0 120.656 0.679 0.029 -0.020 -0.411
C4 C3 #6 C2 37 37 37 0 120.656 0.679 0.025 -0.017 -0.411
C2 C3 #6 H3 37 37 5 0 119.578 -0.993 0.029 -0.018 0.250
H3 C3 #6 C2 5 37 37 0 119.578 -0.993 0.004 -0.003 0.279
C4 C3 #6 H3 37 37 5 0 119.765 -0.806 0.025 -0.012 0.250
H3 C3 #6 C4 5 37 37 0 119.765 -0.806 0.004 -0.002 0.279
C3 C4 #7 C5 37 37 37 0 118.551 -1.426 0.025 0.036 -0.411
C5 C4 #7 C3 37 37 37 0 118.551 -1.426 0.015 0.021 -0.411
C3 C4 #7 H4 37 37 5 0 119.617 -0.954 0.025 -0.015 0.250
H4 C4 #7 C3 5 37 37 0 119.617 -0.954 0.000 0.000 0.279
C5 C4 #7 H4 37 37 5 0 121.832 1.261 0.015 0.012 0.250
H4 C4 #7 C5 5 37 37 0 121.832 1.261 0.000 0.000 0.279
N1 C5 #8 C4 10 37 37 0 126.701 8.783 0.014 0.093 0.300
C4 C5 #8 N1 37 37 10 0 126.701 8.783 0.015 0.097 0.300
N1 C5 #8 C6 10 37 37 0 112.778 -5.140 0.014 -0.054 0.300
C6 C5 #8 N1 37 37 10 0 112.778 -5.140 0.021 -0.082 0.300
C4 C5 #8 C6 37 37 37 0 120.521 0.544 0.015 -0.008 -0.411
C6 C5 #8 C4 37 37 37 0 120.521 0.544 0.021 -0.012 -0.411
S1 C6 #9 C1 15 37 37 0 127.686 6.649 0.004 0.041 0.650
C1 C6 #9 S1 37 37 15 0 127.686 6.649 0.012 0.051 0.259
S1 C6 #9 C5 15 37 37 0 110.879 -10.158 0.004 -0.063 0.650
C5 C6 #9 S1 37 37 15 0 110.879 -10.158 0.021 -0.141 0.259
C1 C6 #9 C5 37 37 37 0 121.435 1.458 0.012 -0.018 -0.411
C5 C6 #9 C1 37 37 37 0 121.435 1.458 0.021 -0.032 -0.411
S1 C7 #10 O1 15 3 7 0 122.810 -0.503 0.026 -0.017 0.500
O1 C7 #10 S1 7 3 15 0 122.810 -0.503 -0.001 0.000 0.300
S1 C7 #10 N1 15 3 10 0 109.733 -2.473 0.026 -0.082 0.500
N1 C7 #10 S1 10 3 15 0 109.733 -2.473 0.018 -0.034 0.300
O1 C7 #10 N1 7 3 10 0 127.457 0.305 -0.001 -0.001 0.771
N1 C7 #10 O1 10 3 7 0 127.457 0.305 0.018 0.005 0.353
N1 C8 #11 H11 10 1 5 0 109.379 1.733 0.006 0.006 0.261
H11 C8 #11 N1 5 1 10 0 109.379 1.733 0.001 0.000 0.043
N1 C8 #11 H22 10 1 5 0 109.374 1.728 0.006 0.006 0.261
H22 C8 #11 N1 5 1 10 0 109.374 1.728 0.001 0.000 0.043
N1 C8 #11 H33 10 1 5 0 110.952 3.306 0.006 0.012 0.261
H33 C8 #11 N1 5 1 10 0 110.952 3.306 0.001 0.000 0.043
H11 C8 #11 H22 5 1 5 0 109.954 1.118 0.001 0.000 0.115
H22 C8 #11 H11 5 1 5 0 109.954 1.118 0.001 0.000 0.115
H11 C8 #11 H33 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H33 C8 #11 H11 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H22 C8 #11 H33 5 1 5 0 108.583 -0.253 0.001 0.000 0.115
H33 C8 #11 H22 5 1 5 0 108.583 -0.253 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3554
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 N1 C7 C8 #11 37 10 3 1 0.000 0.000 -0.020
C5 N1 C8 C7 #10 37 10 1 3 0.000 0.000 -0.020
C7 N1 C8 C5 #8 3 10 1 37 0.000 0.000 -0.020
C2 C1 C6 H1 #12 37 37 37 5 0.000 0.000 0.015
C2 C1 H1 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C1 H1 C2 #5 37 37 5 37 0.000 0.000 0.015
C1 C2 C3 H2 #13 37 37 37 5 0.000 0.000 0.015
C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015
C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015
C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
N1 C5 C4 C6 #9 10 37 37 37 0.000 0.000 0.035
N1 C5 C6 C4 #7 10 37 37 37 0.000 0.000 0.035
C4 C5 C6 N1 #3 37 37 37 10 0.000 0.000 0.035
S1 C6 C1 C5 #8 15 37 37 37 0.000 0.000 0.025
S1 C6 C5 C1 #4 15 37 37 37 0.000 0.000 0.025
C1 C6 C5 S1 #1 37 37 37 15 0.000 0.000 0.025
S1 C7 O1 N1 #3 15 3 7 10 0.000 0.000 0.130
S1 C7 N1 O1 #2 15 3 10 7 0.000 0.000 0.130
O1 C7 N1 S1 #1 7 3 10 15 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C6 #9 C1 #4 C2 15 37 37 37 0 180.000 0.000 0.000 7.000 0.000
S1 C6 #9 C1 #4 H1 15 37 37 5 0 0.005 0.000 0.000 7.000 0.000
S1 C6 #9 C5 #8 N1 15 37 37 10 0 0.002 0.000 0.000 7.000 0.000
S1 C6 #9 C5 #8 C4 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
S1 C7 #10 N1 #3 C5 15 3 10 37 0 0.002 0.000 0.000 6.000 0.000
S1 C7 #10 N1 #3 C8 15 3 10 1 0 180.000 0.000 0.000 6.000 0.000
O1 C7 #10 S1 #1 C6 7 3 15 37 0 -180.000 0.000 0.000 1.423 0.000
O1 C7 #10 N1 #3 C5 7 3 10 37 0 -179.999 0.000 0.000 6.000 0.000
O1 C7 #10 N1 #3 C8 7 3 10 1 0 -0.001 -0.466 -0.319 6.294 -0.147
N1 C5 #8 C4 #7 C3 10 37 37 37 0 179.997 0.000 0.000 7.000 0.000
N1 C5 #8 C4 #7 H4 10 37 37 5 0 0.004 0.000 0.000 7.000 0.000
N1 C5 #8 C6 #9 C1 10 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
N1 C7 #10 S1 #1 C6 10 3 15 37 0 -0.001 0.000 0.000 1.423 0.000
C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C1 C2 #5 C3 #6 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C1 C6 #9 S1 #1 C7 37 37 15 3 0 179.998 0.000 0.000 1.300 0.000
C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C2 C1 #4 C6 #9 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 H4 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C3 C2 #5 C1 #4 H1 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C4 C5 #8 N1 #3 C7 37 37 10 3 0 179.998 0.000 0.000 6.000 0.000
C4 C5 #8 N1 #3 C8 37 37 10 1 0 0.001 0.000 0.000 6.000 0.000
C5 N1 #3 C8 #11 H11 37 10 1 5 0 -60.239 0.000 0.000 0.000 0.300
C5 N1 #3 C8 #11 H22 37 10 1 5 0 60.237 0.000 0.000 0.000 0.300
C5 N1 #3 C8 #11 H33 37 10 1 5 0 179.997 0.000 0.000 0.000 0.300
C5 C4 #7 C3 #6 H3 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C5 C6 #9 S1 #1 C7 37 37 15 3 0 -0.001 0.000 0.000 1.300 0.000
C5 C6 #9 C1 #4 H1 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000
C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C5 #8 N1 #3 C7 37 37 10 3 0 -0.003 0.000 0.000 6.000 0.000
C6 C5 #8 N1 #3 C8 37 37 10 1 0 180.000 0.000 0.000 6.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 N1 #3 C8 #11 H11 3 10 1 5 0 119.764 0.520 -2.099 1.363 0.021
C7 N1 #3 C8 #11 H22 3 10 1 5 0 -119.761 0.520 -2.099 1.363 0.021
C7 N1 #3 C8 #11 H33 3 10 1 5 0 -0.001 -2.078 -2.099 1.363 0.021
H1 C1 #4 C2 #5 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H2 C2 #5 C3 #6 H3 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.5048
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-8.719 16.164 32.382 -16.218 -23.844 -1.039
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 N1 #3 3.640 -0.014 0.260 -0.274 4.830 4.055 0.068
C2 #5 S1 #1 4.088 -0.121 0.243 -0.364 2.189 4.286 0.134
C2 #5 N1 #3 4.178 -0.065 0.046 -0.112 5.621 4.055 0.068
C3 #6 S1 #1 4.521 -0.121 0.067 -0.188 2.643 4.286 0.134
C3 #6 N1 #3 3.737 -0.042 0.189 -0.231 4.706 4.055 0.068
C4 #7 S1 #1 3.946 -0.082 0.376 -0.458 2.267 4.286 0.134
C4 #7 C1 #4 2.823 3.586 5.323 -1.737 1.950 4.193 0.068
C5 #8 O1 #2 3.533 -0.018 0.220 -0.238 -4.635 3.916 0.061
C5 #8 C2 #5 2.777 4.205 6.131 -1.926 -1.546 4.193 0.068
C6 #9 O1 #2 3.738 -0.055 0.110 -0.165 -3.804 3.916 0.061
C6 #9 C3 #6 2.766 4.377 6.356 -1.978 -1.347 4.193 0.068
C7 #10 C1 #4 3.915 -0.061 0.118 -0.179 -7.264 4.095 0.067
C7 #10 C4 #7 3.689 -0.018 0.246 -0.264 -7.703 4.095 0.067
C8 #11 S1 #1 3.993 -0.117 0.229 -0.346 -4.483 4.180 0.128
C8 #11 O1 #2 2.909 0.639 1.326 -0.687 -14.397 3.747 0.067
C8 #11 C3 #6 4.412 -0.055 0.024 -0.079 -3.350 4.075 0.067
C8 #11 C4 #7 3.019 1.212 2.138 -0.926 -3.653 4.075 0.067
C8 #11 C6 #9 3.700 -0.027 0.222 -0.250 2.023 4.075 0.067
H1 #12 S1 #1 3.062 0.403 0.851 -0.448 -2.911 3.929 0.044
H1 #12 C3 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H1 #12 C4 #7 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025
H1 #12 C5 #8 3.412 -0.006 0.092 -0.098 1.263 3.793 0.025
H2 #13 C4 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H2 #13 C5 #8 3.865 -0.024 0.019 -0.043 1.488 3.793 0.025
H2 #13 C6 #9 3.379 -0.001 0.103 -0.104 1.106 3.793 0.025
H2 #13 H1 #12 2.490 0.049 0.185 -0.136 2.206 2.970 0.022
H3 #14 C1 #4 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H3 #14 C5 #8 3.385 -0.002 0.101 -0.103 1.273 3.793 0.025
H3 #14 C6 #9 3.854 -0.024 0.020 -0.044 1.295 3.793 0.025
H3 #14 H2 #13 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H4 #15 N1 #3 2.810 0.224 0.501 -0.277 -6.231 3.563 0.030
H4 #15 C1 #4 3.908 -0.024 0.017 -0.040 -1.888 3.793 0.025
H4 #15 C2 #5 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H4 #15 C6 #9 3.411 -0.006 0.092 -0.098 1.096 3.793 0.025
H4 #15 C8 #11 2.774 0.300 0.603 -0.303 5.293 3.599 0.028
H4 #15 H3 #14 2.475 0.057 0.198 -0.141 2.220 2.970 0.022
H11 #16 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025
H11 #16 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025
H11 #16 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H11 #16 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027
H11 #16 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H22 #17 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025
H22 #17 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025
H22 #17 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H22 #17 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027
H22 #17 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H33 #18 S1 #1 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044
H33 #18 O1 #2 2.509 0.431 0.842 -0.411 0.000 3.280 0.036
H33 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025
H33 #18 C7 #10 2.576 0.841 1.347 -0.505 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE 981051408
New Structure Name/Conformational Index: COSSEI
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S
C2 #5 CR H1 #6 HNCS H21 #7 HC H22 #8 HC
C2A #9 CR N1A #10 NC=S H21A #11 HC H22A #12 HC
C1A #13 CS2M H1A #14 HNCS S1A #15 S2CM S2A #16 S2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10
C2 #5 1 H1 #6 28 H21 #7 5 H22 #8 5
C2A #9 1 N1A #10 10 H21A #11 5 H22A #12 5
C1A #13 41 H1A #14 28 S1A #15 72 S2A #16 72
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000
C2 #5 0.000 H1 #6 0.000 H21 #7 0.000 H22 #8 0.000
C2A #9 0.000 N1A #10 0.000 H21A #11 0.000 H22A #12 0.000
C1A #13 0.000 H1A #14 0.000 S1A #15 -0.500 S2A #16 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.966
C2 #5 0.300 H1 #6 0.370 H21 #7 0.000 H22 #8 0.000
C2A #9 0.300 N1A #10 -0.966 H21A #11 0.000 H22A #12 0.000
C1A #13 0.796 H1A #14 0.370 S1A #15 -0.750 S2A #16 -0.750
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -73.95315
Bond Stretching 1.00994
Angle Bending 14.74415
Out-of-Plane Bending -0.35885
Stretch-Bend -0.56472
Bond Torsion
Rotatable Bonds -0.35403
Ring Bonds 0.00000
Total Torsion -0.35403
Nonbonded
vdW Repulsion 26.21990
vdW Attraction -15.15271
Net vdW 11.06718
Electrostatic -99.49682
RMS gradient = 3.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 72 41 0 1.688 1.678 0.010 0.034 4.519
S2 #2 C1 #3 72 41 0 1.700 1.678 0.022 0.146 4.519
C1 #3 N1 #4 41 10 0 1.332 1.325 0.007 0.025 7.466
N1 #4 C2 #5 10 1 0 1.457 1.436 0.021 0.140 4.664
N1 #4 H1 #6 10 28 0 1.010 1.015 -0.005 0.011 6.663
C2 #5 H21 #7 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #5 H22 #8 1 5 0 1.096 1.093 0.003 0.002 4.766
C2 #5 C2A #9 1 1 0 1.540 1.508 0.032 0.290 4.258
C2A #9 N1A #10 1 10 0 1.457 1.436 0.021 0.140 4.664
C2A #9 H21A #11 1 5 0 1.096 1.093 0.003 0.002 4.766
C2A #9 H22A #12 1 5 0 1.096 1.093 0.003 0.002 4.766
N1A #10 C1A #13 10 41 0 1.332 1.325 0.007 0.025 7.466
N1A #10 H1A #14 10 28 0 1.010 1.015 -0.005 0.011 6.663
C1A #13 S1A #15 41 72 0 1.688 1.678 0.010 0.034 4.519
C1A #13 S2A #16 41 72 0 1.700 1.678 0.022 0.146 4.519
TOTAL BOND STRAIN ENERGY = 1.0099
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 123.814 130.128 -6.314 0.832 0.912
S1 C1 #3 N1 72 41 10 0 124.401 121.240 3.161 0.223 1.039
S2 C1 #3 N1 72 41 10 0 111.773 121.240 -9.467 2.176 1.039
C1 N1 #4 C2 41 10 1 0 126.468 118.033 8.435 1.513 1.031
C1 N1 #4 H1 41 10 28 0 117.330 128.067 -10.737 1.521 0.560
C2 N1 #4 H1 1 10 28 0 114.715 120.066 -5.351 0.359 0.552
N1 C2 #5 H21 10 1 5 0 105.418 107.646 -2.228 0.082 0.740
N1 C2 #5 H22 10 1 5 0 110.239 107.646 2.593 0.107 0.740
N1 C2 #5 C2A 10 1 1 0 114.140 109.960 4.180 0.390 1.050
H21 C2 #5 H22 5 1 5 0 105.580 108.836 -3.256 0.123 0.516
H21 C2 #5 C2A 5 1 1 0 109.194 110.549 -1.355 0.026 0.636
H22 C2 #5 C2A 5 1 1 0 111.719 110.549 1.170 0.019 0.636
C2 C2A #9 N1A 1 1 10 0 114.140 109.960 4.180 0.390 1.050
C2 C2A #9 H21A 1 1 5 0 109.194 110.549 -1.355 0.026 0.636
C2 C2A #9 H22A 1 1 5 0 111.719 110.549 1.170 0.019 0.636
N1A C2A #9 H21A 10 1 5 0 105.418 107.646 -2.228 0.082 0.740
N1A C2A #9 H22A 10 1 5 0 110.239 107.646 2.593 0.107 0.740
H21A C2A #9 H22A 5 1 5 0 105.580 108.836 -3.256 0.123 0.516
C2A N1A #10 C1A 1 10 41 0 126.468 118.033 8.435 1.513 1.031
C2A N1A #10 H1A 1 10 28 0 114.715 120.066 -5.351 0.359 0.552
C1A N1A #10 H1A 41 10 28 0 117.330 128.067 -10.737 1.521 0.560
N1A C1A #13 S1A 10 41 72 0 124.401 121.240 3.161 0.223 1.039
N1A C1A #13 S2A 10 41 72 0 111.773 121.240 -9.467 2.176 1.039
S1A C1A #13 S2A 72 41 72 0 123.814 130.128 -6.314 0.832 0.912
TOTAL ANGLE STRAIN ENERGY = 14.7442
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 123.814 -6.314 0.010 -0.082 0.500
S2 C1 #3 S1 72 41 72 0 123.814 -6.314 0.022 -0.172 0.500
S1 C1 #3 N1 72 41 10 0 124.401 3.161 0.010 0.041 0.500
N1 C1 #3 S1 10 41 72 0 124.401 3.161 0.007 0.016 0.300
S2 C1 #3 N1 72 41 10 0 111.773 -9.467 0.022 -0.257 0.500
N1 C1 #3 S2 10 41 72 0 111.773 -9.467 0.007 -0.049 0.300
C1 N1 #4 C2 41 10 1 0 126.468 8.435 0.007 0.043 0.300
C2 N1 #4 C1 1 10 41 0 126.468 8.435 0.021 0.133 0.300
C1 N1 #4 H1 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300
H1 N1 #4 C1 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100
C2 N1 #4 H1 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155
H1 N1 #4 C2 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051
N1 C2 #5 H21 10 1 5 0 105.418 -2.228 0.021 -0.030 0.261
H21 C2 #5 N1 5 1 10 0 105.418 -2.228 0.003 -0.001 0.043
N1 C2 #5 H22 10 1 5 0 110.239 2.593 0.021 0.035 0.261
H22 C2 #5 N1 5 1 10 0 110.239 2.593 0.003 0.001 0.043
N1 C2 #5 C2A 10 1 1 0 114.140 4.180 0.021 0.074 0.338
C2A C2 #5 N1 1 1 10 0 114.140 4.180 0.032 0.062 0.187
H21 C2 #5 H22 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
H22 C2 #5 H21 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
H21 C2 #5 C2A 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070
C2A C2 #5 H21 1 1 5 0 109.194 -1.355 0.032 -0.025 0.227
H22 C2 #5 C2A 5 1 1 0 111.719 1.170 0.003 0.001 0.070
C2A C2 #5 H22 1 1 5 0 111.719 1.170 0.032 0.021 0.227
C2 C2A #9 N1A 1 1 10 0 114.140 4.180 0.032 0.062 0.187
N1A C2A #9 C2 10 1 1 0 114.140 4.180 0.021 0.074 0.338
C2 C2A #9 H21A 1 1 5 0 109.194 -1.355 0.032 -0.025 0.227
H21A C2A #9 C2 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070
C2 C2A #9 H22A 1 1 5 0 111.719 1.170 0.032 0.021 0.227
H22A C2A #9 C2 5 1 1 0 111.719 1.170 0.003 0.001 0.070
N1A C2A #9 H21A 10 1 5 0 105.418 -2.228 0.021 -0.030 0.261
H21A C2A #9 N1A 5 1 10 0 105.418 -2.228 0.003 -0.001 0.043
N1A C2A #9 H22A 10 1 5 0 110.239 2.593 0.021 0.035 0.261
H22A C2A #9 N1A 5 1 10 0 110.239 2.593 0.003 0.001 0.043
H21A C2A #9 H22A 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
H22A C2A #9 H21A 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115
C2A N1A #10 C1A 1 10 41 0 126.468 8.435 0.021 0.133 0.300
C1A N1A #10 C2A 41 10 1 0 126.468 8.435 0.007 0.043 0.300
C2A N1A #10 H1A 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155
H1A N1A #10 C2A 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051
C1A N1A #10 H1A 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300
H1A N1A #10 C1A 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100
N1A C1A #13 S1A 10 41 72 0 124.401 3.161 0.007 0.016 0.300
S1A C1A #13 N1A 72 41 10 0 124.401 3.161 0.010 0.041 0.500
N1A C1A #13 S2A 10 41 72 0 111.773 -9.467 0.007 -0.049 0.300
S2A C1A #13 N1A 72 41 10 0 111.773 -9.467 0.022 -0.257 0.500
S1A C1A #13 S2A 72 41 72 0 123.814 -6.314 0.010 -0.082 0.500
S2A C1A #13 S1A 72 41 72 0 123.814 -6.314 0.022 -0.172 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5647
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 S2 N1 #4 72 41 72 10 1.131 0.005 0.180
S1 C1 N1 S2 #2 72 41 10 72 -1.139 0.005 0.180
S2 C1 N1 S1 #1 72 41 10 72 1.012 0.004 0.180
C1 N1 C2 H1 #6 41 10 1 28 13.039 -0.075 -0.020
C1 N1 H1 C2 #5 41 10 28 1 -11.784 -0.061 -0.020
C2 N1 H1 C1 #3 1 10 28 41 11.521 -0.058 -0.020
C2A N1A C1A H1A #14 1 10 41 28 13.039 -0.075 -0.020
C2A N1A H1A C1A #13 1 10 28 41 -11.521 -0.058 -0.020
C1A N1A H1A C2A #9 41 10 28 1 11.784 -0.061 -0.020
N1A C1A S1A S2A #16 10 41 72 72 -1.139 0.005 0.180
N1A C1A S2A S1A #15 10 41 72 72 1.012 0.004 0.180
S1A C1A S2A N1A #10 72 41 72 10 -1.131 0.005 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3588
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 N1 #4 C2 72 41 10 1 0 -11.784 0.250 0.000 6.000 0.000
S1 C1 #3 N1 #4 H1 72 41 10 28 0 -177.072 0.016 0.000 6.000 0.000
S2 C1 #3 N1 #4 C2 72 41 10 1 0 169.442 0.201 0.000 6.000 0.000
S2 C1 #3 N1 #4 H1 72 41 10 28 0 4.154 0.031 0.000 6.000 0.000
C1 N1 #4 C2 #5 H21 41 10 1 5 0 162.065 0.205 0.000 0.000 1.000
C1 N1 #4 C2 #5 H22 41 10 1 5 0 48.574 0.087 0.000 0.000 1.000
C1 N1 #4 C2 #5 C2A 41 10 1 1 0 -78.113 0.208 0.000 0.000 1.000
N1 C2 #5 C2A #9 N1A 10 1 1 10 0 180.000 0.000 0.000 0.000 0.300
N1 C2 #5 C2A #9 H21A 10 1 1 5 0 62.323 0.002 0.000 0.000 0.427
N1 C2 #5 C2A #9 H22A 10 1 1 5 0 -54.086 0.010 0.000 0.000 0.427
C2 C2A #9 N1A #10 C1A 1 1 10 41 0 78.113 0.208 0.000 0.000 1.000
C2 C2A #9 N1A #10 H1A 1 1 10 28 0 -87.507 0.051 0.552 -0.380 0.326
H1 N1 #4 C2 #5 H21 28 10 1 5 0 -32.316 -0.448 -0.616 0.000 0.274
H1 N1 #4 C2 #5 H22 28 10 1 5 0 -145.807 0.114 -0.616 0.000 0.274
H1 N1 #4 C2 #5 C2A 28 10 1 1 0 87.507 0.051 0.552 -0.380 0.326
H21 C2 #5 C2A #9 N1A 5 1 1 10 0 -62.323 0.002 0.000 0.000 0.427
H21 C2 #5 C2A #9 H21A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
H21 C2 #5 C2A #9 H22A 5 1 1 5 0 63.591 -0.904 0.284 -1.386 0.314
H22 C2 #5 C2A #9 N1A 5 1 1 10 0 54.086 0.010 0.000 0.000 0.427
H22 C2 #5 C2A #9 H21A 5 1 1 5 0 -63.591 -0.904 0.284 -1.386 0.314
H22 C2 #5 C2A #9 H22A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
C2A N1A #10 C1A #13 S1A 1 10 41 72 0 11.784 0.250 0.000 6.000 0.000
C2A N1A #10 C1A #13 S2A 1 10 41 72 0 -169.442 0.201 0.000 6.000 0.000
H21A C2A #9 N1A #10 C1A 5 1 10 41 0 -162.065 0.205 0.000 0.000 1.000
H21A C2A #9 N1A #10 H1A 5 1 10 28 0 32.315 -0.448 -0.616 0.000 0.274
H22A C2A #9 N1A #10 C1A 5 1 10 41 0 -48.574 0.087 0.000 0.000 1.000
H22A C2A #9 N1A #10 H1A 5 1 10 28 0 145.807 0.114 -0.616 0.000 0.274
H1A N1A #10 C1A #13 S1A 28 10 41 72 0 177.072 0.016 0.000 6.000 0.000
H1A N1A #10 C1A #13 S2A 28 10 41 72 0 -4.154 0.031 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.3540
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-88.784 11.067 26.220 -15.153 -99.497 -0.354
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 S1 #1 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117
C2 #5 S2 #2 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117
H1 #6 S2 #2 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028
H21 #7 S1 #1 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037
H21 #7 S2 #2 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037
H21 #7 C1 #3 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027
H21 #7 H1 #6 2.243 0.117 0.292 -0.175 0.000 2.792 0.021
H22 #8 S1 #1 2.918 1.372 2.137 -0.765 0.000 4.182 0.037
H22 #8 S2 #2 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037
H22 #8 C1 #3 2.766 0.350 0.671 -0.321 0.000 3.633 0.027
H22 #8 H1 #6 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
C2A #9 S1 #1 3.720 0.204 0.894 -0.690 -19.828 4.393 0.117
C2A #9 S2 #2 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117
C2A #9 C1 #3 3.284 0.201 0.659 -0.458 17.844 3.961 0.068
C2A #9 H1 #6 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033
N1A #10 S1 #1 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118
N1A #10 N1 #4 3.812 -0.071 0.093 -0.165 60.192 3.890 0.072
N1A #10 H21 #7 2.791 0.250 0.539 -0.290 0.000 3.563 0.030
N1A #10 H22 #8 2.770 0.280 0.584 -0.304 0.000 3.563 0.030
H21A #11 S1 #1 3.163 0.520 0.977 -0.457 0.000 4.182 0.037
H21A #11 S2 #2 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037
H21A #11 C1 #3 3.104 0.037 0.190 -0.153 0.000 3.633 0.027
H21A #11 N1 #4 2.791 0.250 0.539 -0.290 0.000 3.563 0.030
H21A #11 H21 #7 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H21A #11 H22 #8 2.546 0.025 0.143 -0.117 0.000 2.970 0.022
H22A #12 S1 #1 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037
H22A #12 C1 #3 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027
H22A #12 N1 #4 2.770 0.280 0.584 -0.304 0.000 3.563 0.030
H22A #12 H1 #6 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021
H22A #12 H21 #7 2.546 0.025 0.143 -0.117 0.000 2.970 0.022
H22A #12 H22 #8 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022
C1A #13 C2 #5 3.284 0.201 0.659 -0.458 17.844 3.961 0.068
C1A #13 H21 #7 3.104 0.037 0.190 -0.153 0.000 3.633 0.027
C1A #13 H22 #8 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027
C1A #13 H21A #11 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027
C1A #13 H22A #12 2.766 0.350 0.671 -0.321 0.000 3.633 0.027
H1A #14 C2 #5 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033
H1A #14 H22 #8 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021
H1A #14 H21A #11 2.243 0.117 0.292 -0.175 0.000 2.792 0.021
H1A #14 H22A #12 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
S1A #15 N1 #4 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118
S1A #15 C2 #5 3.720 0.204 0.894 -0.690 -19.828 4.393 0.117
S1A #15 H21 #7 3.163 0.520 0.977 -0.457 0.000 4.182 0.037
S1A #15 H22 #8 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037
S1A #15 C2A #9 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117
S1A #15 H21A #11 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037
S1A #15 H22A #12 2.918 1.372 2.137 -0.765 0.000 4.182 0.037
S2A #16 C2 #5 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117
S2A #16 H21 #7 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037
S2A #16 C2A #9 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117
S2A #16 H21A #11 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037
S2A #16 H22A #12 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037
S2A #16 H1A #14 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE 981051408
New Structure Name/Conformational Index: COSWIQ
RING 1 HAS 1 SUBRINGS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=C C2 #2 C=N C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 C=C
O9 #9 OC=N C10 #10 CR C11 #11 CSP N12 #12 NSP
C13 #13 C=C C14 #14 C=C H3 #15 HC H4 #16 HC
H6 #17 HC H7 #18 HC H101 #19 HC H102 #20 HC
H103 #21 HC H13 #22 HC H1 #23 HC H2 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 C2 #2 3 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 2
O9 #9 6 C10 #10 1 C11 #11 4 N12 #12 42
C13 #13 2 C14 #14 2 H3 #15 5 H4 #16 5
H6 #17 5 H7 #18 5 H101 #19 5 H102 #20 5
H103 #21 5 H13 #22 5 H1 #23 5 H2 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000
C13 #13 0.000 C14 #14 0.000 H3 #15 0.000 H4 #16 0.000
H6 #17 0.000 H7 #18 0.000 H101 #19 0.000 H102 #20 0.000
H103 #21 0.000 H13 #22 0.000 H1 #23 0.000 H2 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.621 C2 #2 0.586 C3 #3 -0.136 C4 #4 -0.150
C5 #5 0.065 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.171
O9 #9 -0.430 C10 #10 0.280 C11 #11 0.492 N12 #12 -0.557
C13 #13 -0.150 C14 #14 -0.300 H3 #15 0.150 H4 #16 0.150
H6 #17 0.150 H7 #18 0.150 H101 #19 0.000 H102 #20 0.000
H103 #21 0.000 H13 #22 0.150 H1 #23 0.150 H2 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 27.25872
Bond Stretching 1.40823
Angle Bending 9.30950
Out-of-Plane Bending 0.07400
Stretch-Bend 0.10888
Bond Torsion
Rotatable Bonds 0.31428
Ring Bonds 13.67032
Total Torsion 13.98460
Nonbonded
vdW Repulsion 48.24148
vdW Attraction -25.97214
Net vdW 22.26934
Electrostatic -19.89582
RMS gradient = 3.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 9 3 0 1.287 1.290 -0.003 0.008 10.077
N1 #1 C8 #8 9 2 1 1.372 1.360 0.012 0.064 6.385
C2 #2 C3 #3 3 2 1 1.479 1.468 0.011 0.036 4.565
C2 #2 O9 #9 3 6 0 1.362 1.355 0.007 0.018 5.801
C3 #3 C4 #4 2 2 0 1.342 1.333 0.009 0.051 9.505
C3 #3 H3 #15 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #4 C5 #5 2 2 1 1.456 1.430 0.026 0.243 5.310
C4 #4 H4 #16 2 5 0 1.089 1.083 0.006 0.014 5.170
C5 #5 C6 #6 2 2 0 1.348 1.333 0.015 0.143 9.505
C5 #5 C11 #11 2 4 1 1.431 1.415 0.016 0.107 5.657
C6 #6 C7 #7 2 2 1 1.450 1.430 0.020 0.146 5.310
C6 #6 H6 #17 2 5 0 1.090 1.083 0.007 0.018 5.170
C7 #7 C8 #8 2 2 0 1.347 1.333 0.014 0.129 9.505
C7 #7 H7 #18 2 5 0 1.088 1.083 0.005 0.010 5.170
C8 #8 C13 #13 2 2 1 1.459 1.430 0.029 0.299 5.310
O9 #9 C10 #10 6 1 0 1.432 1.418 0.014 0.066 5.047
C10 #10 H101 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #10 H102 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #10 H103 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #11 N12 #12 4 42 0 1.161 1.160 0.001 0.001 16.582
C13 #13 C14 #14 2 2 0 1.341 1.333 0.008 0.042 9.505
C13 #13 H13 #22 2 5 0 1.088 1.083 0.005 0.010 5.170
C14 #14 H1 #23 2 5 0 1.086 1.083 0.003 0.002 5.170
C14 #14 H2 #24 2 5 0 1.085 1.083 0.002 0.001 5.170
TOTAL BOND STRAIN ENERGY = 1.4082
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 3 9 2 1 119.159 109.856 9.303 2.203 1.242
N1 C2 #2 C3 9 3 2 1 132.019 122.253 9.766 1.619 0.831
N1 C2 #2 O9 9 3 6 0 122.228 119.478 2.750 0.207 1.275
C3 C2 #2 O9 2 3 6 1 105.754 106.510 -0.756 0.012 0.932
C2 C3 #3 C4 3 2 2 1 122.030 111.297 10.733 1.273 0.545
C2 C3 #3 H3 3 2 5 1 116.100 117.291 -1.191 0.015 0.487
C4 C3 #3 H3 2 2 5 0 121.668 121.004 0.664 0.005 0.535
C3 C4 #4 C5 2 2 2 1 126.275 121.550 4.725 0.353 0.747
C3 C4 #4 H4 2 2 5 0 118.182 121.004 -2.822 0.095 0.535
C5 C4 #4 H4 2 2 5 1 115.502 118.442 -2.940 0.090 0.463
C4 C5 #5 C6 2 2 2 1 123.876 121.550 2.326 0.087 0.747
C4 C5 #5 C11 2 2 4 2 116.919 119.794 -2.875 0.164 0.889
C6 C5 #5 C11 2 2 4 1 119.070 121.053 -1.983 0.079 0.902
C5 C6 #6 C7 2 2 2 1 125.770 121.550 4.220 0.283 0.747
C5 C6 #6 H6 2 2 5 0 119.841 121.004 -1.163 0.016 0.535
C7 C6 #6 H6 2 2 5 1 114.275 118.442 -4.167 0.181 0.463
C6 C7 #7 C8 2 2 2 1 126.169 121.550 4.619 0.338 0.747
C6 C7 #7 H7 2 2 5 1 114.067 118.442 -4.375 0.200 0.463
C8 C7 #7 H7 2 2 5 0 119.744 121.004 -1.260 0.019 0.535
N1 C8 #8 C7 9 2 2 1 124.839 123.536 1.303 0.035 0.960
N1 C8 #8 C13 9 2 2 2 115.203 116.273 -1.070 0.026 1.045
C7 C8 #8 C13 2 2 2 1 119.762 121.550 -1.788 0.053 0.747
C2 O9 #9 C10 3 6 1 0 116.011 108.055 7.956 1.210 0.923
O9 C10 #10 H101 6 1 5 0 107.888 108.577 -0.689 0.008 0.781
O9 C10 #10 H102 6 1 5 0 110.481 108.577 1.904 0.061 0.781
O9 C10 #10 H103 6 1 5 0 110.548 108.577 1.971 0.066 0.781
H101 C10 #10 H102 5 1 5 0 108.391 108.836 -0.445 0.002 0.516
H101 C10 #10 H103 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
H102 C10 #10 H103 5 1 5 0 111.056 108.836 2.220 0.055 0.516
C5 C11 #11 N12 2 4 42 1 179.199 180.000 -0.801 0.007 0.474
C8 C13 #13 C14 2 2 2 1 125.966 121.550 4.416 0.310 0.747
C8 C13 #13 H13 2 2 5 1 116.549 118.442 -1.893 0.037 0.463
C14 C13 #13 H13 2 2 5 0 117.485 121.004 -3.519 0.149 0.535
C13 C14 #14 H1 2 2 5 0 121.889 121.004 0.885 0.009 0.535
C13 C14 #14 H2 2 2 5 0 120.732 121.004 -0.272 0.001 0.535
H1 C14 #14 H2 5 2 5 0 117.376 119.523 -2.147 0.037 0.365
TOTAL ANGLE STRAIN ENERGY = 9.3095
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C8 3 9 2 1 119.159 9.303 -0.003 -0.024 0.300
C8 N1 #1 C2 2 9 3 1 119.159 9.303 0.012 0.084 0.300
N1 C2 #2 C3 9 3 2 1 132.019 9.766 -0.003 -0.051 0.610
C3 C2 #2 N1 2 3 9 1 132.019 9.766 0.011 0.059 0.227
N1 C2 #2 O9 9 3 6 0 122.228 2.750 -0.003 -0.007 0.300
O9 C2 #2 N1 6 3 9 0 122.228 2.750 0.007 0.014 0.300
C3 C2 #2 O9 2 3 6 1 105.754 -0.756 0.011 -0.009 0.429
O9 C2 #2 C3 6 3 2 1 105.754 -0.756 0.007 -0.006 0.473
C2 C3 #3 C4 3 2 2 2 122.030 10.733 0.011 0.032 0.112
C4 C3 #3 C2 2 2 3 2 122.030 10.733 0.009 0.036 0.155
C2 C3 #3 H3 3 2 5 1 116.100 -1.191 0.011 -0.008 0.264
H3 C3 #3 C2 5 2 3 1 116.100 -1.191 0.000 0.000 0.156
C4 C3 #3 H3 2 2 5 0 121.668 0.664 0.009 0.003 0.207
H3 C3 #3 C4 5 2 2 0 121.668 0.664 0.000 0.000 0.157
C3 C4 #4 C5 2 2 2 1 126.275 4.725 0.009 0.023 0.219
C5 C4 #4 C3 2 2 2 1 126.275 4.725 0.026 0.077 0.250
C3 C4 #4 H4 2 2 5 0 118.182 -2.822 0.009 -0.013 0.207
H4 C4 #4 C3 5 2 2 0 118.182 -2.822 0.006 -0.007 0.157
C5 C4 #4 H4 2 2 5 1 115.502 -2.940 0.026 -0.051 0.267
H4 C4 #4 C5 5 2 2 1 115.502 -2.940 0.006 -0.007 0.159
C4 C5 #5 C6 2 2 2 1 123.876 2.326 0.026 0.038 0.250
C6 C5 #5 C4 2 2 2 1 123.876 2.326 0.015 0.019 0.219
C4 C5 #5 C11 2 2 4 3 116.919 -2.875 0.026 -0.056 0.300
C11 C5 #5 C4 4 2 2 3 116.919 -2.875 0.016 -0.036 0.300
C6 C5 #5 C11 2 2 4 2 119.070 -1.983 0.015 -0.022 0.300
C11 C5 #5 C6 4 2 2 2 119.070 -1.983 0.016 -0.025 0.300
C5 C6 #6 C7 2 2 2 1 125.770 4.220 0.015 0.034 0.219
C7 C6 #6 C5 2 2 2 1 125.770 4.220 0.020 0.053 0.250
C5 C6 #6 H6 2 2 5 0 119.841 -1.163 0.015 -0.009 0.207
H6 C6 #6 C5 5 2 2 0 119.841 -1.163 0.007 -0.003 0.157
C7 C6 #6 H6 2 2 5 1 114.275 -4.167 0.020 -0.056 0.267
H6 C6 #6 C7 5 2 2 1 114.275 -4.167 0.007 -0.012 0.159
C6 C7 #7 C8 2 2 2 1 126.169 4.619 0.020 0.058 0.250
C8 C7 #7 C6 2 2 2 1 126.169 4.619 0.014 0.035 0.219
C6 C7 #7 H7 2 2 5 1 114.067 -4.375 0.020 -0.058 0.267
H7 C7 #7 C6 5 2 2 1 114.067 -4.375 0.005 -0.009 0.159
C8 C7 #7 H7 2 2 5 0 119.744 -1.260 0.014 -0.009 0.207
H7 C7 #7 C8 5 2 2 0 119.744 -1.260 0.005 -0.003 0.157
N1 C8 #8 C7 9 2 2 2 124.839 1.303 0.012 0.012 0.300
C7 C8 #8 N1 2 2 9 2 124.839 1.303 0.014 0.014 0.300
N1 C8 #8 C13 9 2 2 3 115.203 -1.070 0.012 -0.010 0.300
C13 C8 #8 N1 2 2 9 3 115.203 -1.070 0.029 -0.023 0.300
C7 C8 #8 C13 2 2 2 1 119.762 -1.788 0.014 -0.014 0.219
C13 C8 #8 C7 2 2 2 1 119.762 -1.788 0.029 -0.032 0.250
C2 O9 #9 C10 3 6 1 0 116.011 7.956 0.007 0.034 0.252
C10 O9 #9 C2 1 6 3 0 116.011 7.956 0.014 -0.042 -0.153
O9 C10 #10 H101 6 1 5 0 107.888 -0.689 0.014 -0.010 0.436
H101 C10 #10 O9 5 1 6 0 107.888 -0.689 0.000 0.000 0.013
O9 C10 #10 H102 6 1 5 0 110.481 1.904 0.014 0.028 0.436
H102 C10 #10 O9 5 1 6 0 110.481 1.904 0.001 0.000 0.013
O9 C10 #10 H103 6 1 5 0 110.548 1.971 0.014 0.029 0.436
H103 C10 #10 O9 5 1 6 0 110.548 1.971 0.001 0.000 0.013
H101 C10 #10 H102 5 1 5 0 108.391 -0.445 0.000 0.000 0.115
H102 C10 #10 H101 5 1 5 0 108.391 -0.445 0.001 0.000 0.115
H101 C10 #10 H103 5 1 5 0 108.372 -0.464 0.000 0.000 0.115
H103 C10 #10 H101 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H102 C10 #10 H103 5 1 5 0 111.056 2.220 0.001 0.001 0.115
H103 C10 #10 H102 5 1 5 0 111.056 2.220 0.001 0.001 0.115
C8 C13 #13 C14 2 2 2 1 125.966 4.416 0.029 0.080 0.250
C14 C13 #13 C8 2 2 2 1 125.966 4.416 0.008 0.019 0.219
C8 C13 #13 H13 2 2 5 1 116.549 -1.893 0.029 -0.037 0.267
H13 C13 #13 C8 5 2 2 1 116.549 -1.893 0.005 -0.004 0.159
C14 C13 #13 H13 2 2 5 0 117.485 -3.519 0.008 -0.015 0.207
H13 C13 #13 C14 5 2 2 0 117.485 -3.519 0.005 -0.007 0.157
C13 C14 #14 H1 2 2 5 0 121.889 0.885 0.008 0.004 0.207
H1 C14 #14 C13 5 2 2 0 121.889 0.885 0.003 0.001 0.157
C13 C14 #14 H2 2 2 5 0 120.732 -0.272 0.008 -0.001 0.207
H2 C14 #14 C13 5 2 2 0 120.732 -0.272 0.002 0.000 0.157
H1 C14 #14 H2 5 2 5 0 117.376 -2.147 0.003 -0.002 0.140
H2 C14 #14 H1 5 2 5 0 117.376 -2.147 0.002 -0.001 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1089
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 O9 #9 9 3 2 6 0.128 0.000 0.130
N1 C2 O9 C3 #3 9 3 6 2 -0.112 0.000 0.130
C3 C2 O9 N1 #1 2 3 6 9 0.099 0.000 0.130
C2 C3 C4 H3 #15 3 2 2 5 -4.567 0.005 0.012
C2 C3 H3 C4 #4 3 2 5 2 4.311 0.005 0.012
C4 C3 H3 C2 #2 2 2 5 3 -4.549 0.005 0.012
C3 C4 C5 H4 #16 2 2 2 5 -2.174 0.001 0.013
C3 C4 H4 C5 #5 2 2 5 2 1.988 0.001 0.013
C5 C4 H4 C3 #3 2 2 5 2 -1.942 0.001 0.013
C4 C5 C6 C11 #11 2 2 2 4 3.803 0.006 0.020
C4 C5 C11 C6 #6 2 2 4 2 -3.541 0.005 0.020
C6 C5 C11 C4 #4 2 2 4 2 3.612 0.006 0.020
C5 C6 C7 H6 #17 2 2 2 5 3.559 0.004 0.013
C5 C6 H6 C7 #7 2 2 5 2 -3.329 0.003 0.013
C7 C6 H6 C5 #5 2 2 5 2 3.167 0.003 0.013
C6 C7 C8 H7 #18 2 2 2 5 -1.507 0.001 0.013
C6 C7 H7 C8 #8 2 2 5 2 1.333 0.001 0.013
C8 C7 H7 C6 #6 2 2 5 2 -1.402 0.001 0.013
N1 C8 C7 C13 #13 9 2 2 2 4.630 0.009 0.020
N1 C8 C13 C7 #7 9 2 2 2 -4.199 0.008 0.020
C7 C8 C13 N1 #1 2 2 2 9 4.377 0.008 0.020
C8 C13 C14 H13 #22 2 2 2 5 0.070 0.000 0.013
C8 C13 H13 C14 #14 2 2 5 2 -0.063 0.000 0.013
C14 C13 H13 C8 #8 2 2 5 2 0.064 0.000 0.013
C13 C14 H1 H2 #24 2 2 5 5 -0.498 0.000 0.006
C13 C14 H2 H1 #23 2 2 5 5 0.492 0.000 0.006
H1 C14 H2 C13 #13 5 2 5 2 -0.476 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0740
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 9 3 2 2 1 61.932 1.398 0.296 1.514 0.481
N1 C2 #2 C3 #3 H3 9 3 2 5 1 -123.155 0.532 -0.290 1.519 -0.470
N1 C2 #2 O9 #9 C10 9 3 6 1 0 -1.492 0.004 0.000 5.500 0.000
N1 C8 #8 C7 #7 C6 9 2 2 2 0 4.356 0.069 0.000 12.000 0.000
N1 C8 #8 C7 #7 H7 9 2 2 5 0 -173.908 0.135 0.000 12.000 0.000
N1 C8 #8 C13 #13 C14 9 2 2 2 1 -3.493 0.007 0.000 1.800 0.000
N1 C8 #8 C13 #13 H13 9 2 2 5 1 176.585 0.006 0.000 1.800 0.000
C2 N1 #1 C8 #8 C7 3 9 2 2 1 -65.686 1.495 0.000 1.800 0.000
C2 N1 #1 C8 #8 C13 3 9 2 2 1 119.433 1.365 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 3 2 2 2 0 -2.423 0.021 0.000 12.000 0.000
C2 C3 #3 C4 #4 H4 3 2 2 5 0 175.111 0.087 0.000 12.000 0.000
C2 O9 #9 C10 #10 H101 3 6 1 5 0 -179.083 0.000 0.572 0.000 -0.304
C2 O9 #9 C10 #10 H102 3 6 1 5 0 62.594 0.416 0.572 0.000 -0.304
C2 O9 #9 C10 #10 H103 3 6 1 5 0 -60.745 0.426 0.572 0.000 -0.304
C3 C2 #2 N1 #1 C8 2 3 9 2 0 2.996 0.044 0.000 16.000 0.000
C3 C2 #2 O9 #9 C10 2 3 6 1 2 178.625 0.003 0.000 5.500 0.000
C3 C4 #4 C5 #5 C6 2 2 2 2 1 -54.411 1.165 0.094 1.621 0.877
C3 C4 #4 C5 #5 C11 2 2 2 4 1 129.855 1.061 0.000 1.800 0.000
C4 C3 #3 C2 #2 O9 2 2 3 6 1 -118.201 1.101 -0.143 1.466 0.000
C4 C5 #5 C6 #6 C7 2 2 2 2 0 -0.187 0.000 0.000 12.000 0.000
C4 C5 #5 C6 #6 H6 2 2 2 5 0 -176.083 0.056 0.000 12.000 0.000
C5 C4 #4 C3 #3 H3 2 2 2 5 0 -177.055 0.032 0.000 12.000 0.000
C5 C6 #6 C7 #7 C8 2 2 2 2 1 59.672 1.278 0.094 1.621 0.877
C5 C6 #6 C7 #7 H7 2 2 2 5 1 -121.979 0.229 0.317 1.421 -0.870
C6 C5 #5 C4 #4 H4 2 2 2 5 1 127.998 0.111 0.317 1.421 -0.870
C6 C7 #7 C8 #8 C13 2 2 2 2 0 179.020 0.004 0.000 12.000 0.000
C7 C6 #6 C5 #5 C11 2 2 2 4 0 175.461 0.075 0.000 12.000 0.000
C7 C8 #8 C13 #13 C14 2 2 2 2 1 -178.654 0.002 0.094 1.621 0.877
C7 C8 #8 C13 #13 H13 2 2 2 5 1 1.424 -0.551 0.317 1.421 -0.870
C8 N1 #1 C2 #2 O9 2 9 3 6 0 -176.854 0.048 0.000 16.000 0.000
C8 C7 #7 C6 #6 H6 2 2 2 5 1 -124.232 0.181 0.317 1.421 -0.870
C8 C13 #13 C14 #14 H1 2 2 2 5 0 0.467 0.001 0.000 12.000 0.000
C8 C13 #13 C14 #14 H2 2 2 2 5 0 179.888 0.000 0.000 12.000 0.000
O9 C2 #2 C3 #3 H3 6 3 2 5 1 56.712 1.355 0.359 1.539 0.194
C11 C5 #5 C4 #4 H4 4 2 2 5 1 -47.736 0.986 0.000 1.800 0.000
C11 C5 #5 C6 #6 H6 4 2 2 5 0 -0.435 0.001 0.000 12.000 0.000
C13 C8 #8 C7 #7 H7 2 2 2 5 0 0.757 0.002 0.000 12.000 0.000
H3 C3 #3 C4 #4 H4 5 2 2 5 0 0.479 0.001 0.000 12.000 0.000
H6 C6 #6 C7 #7 H7 5 2 2 5 1 54.117 0.838 -0.406 1.767 0.000
H13 C13 #13 C14 #14 H1 5 2 2 5 0 -179.611 0.001 0.000 12.000 0.000
H13 C13 #13 C14 #14 H2 5 2 2 5 0 -0.191 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 13.9846
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.688 22.269 48.241 -25.972 -19.896 0.314
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.240 0.339 0.874 -0.535 7.052 4.015 0.066
C5 #5 N1 #1 3.333 0.191 0.636 -0.445 -3.962 4.015 0.066
C5 #5 C2 #2 2.989 1.468 2.495 -1.026 3.120 4.095 0.067
C6 #6 N1 #1 2.988 1.144 2.042 -0.899 7.636 4.015 0.066
C6 #6 C2 #2 3.195 0.597 1.266 -0.669 -8.989 4.095 0.067
C6 #6 C3 #3 3.165 0.969 1.807 -0.838 1.576 4.193 0.068
C7 #7 C2 #2 3.021 1.289 2.247 -0.959 -7.124 4.095 0.067
C7 #7 C3 #3 3.230 0.732 1.468 -0.736 2.059 4.193 0.068
C7 #7 C4 #4 3.007 1.832 2.995 -1.163 1.833 4.193 0.068
C8 #8 C3 #3 2.947 2.294 3.617 -1.322 -1.927 4.193 0.068
C8 #8 C4 #4 3.302 0.524 1.163 -0.639 -2.541 4.193 0.068
C8 #8 C5 #5 3.221 0.761 1.511 -0.749 0.846 4.193 0.068
O9 #9 C4 #4 3.313 0.129 0.514 -0.385 4.777 3.936 0.063
O9 #9 C5 #5 3.900 -0.063 0.070 -0.133 -2.350 3.936 0.063
O9 #9 C6 #6 4.312 -0.050 0.019 -0.069 4.910 3.936 0.063
O9 #9 C7 #7 4.327 -0.049 0.018 -0.067 4.893 3.936 0.063
O9 #9 C8 #8 3.565 -0.023 0.216 -0.239 -5.066 3.936 0.063
C10 #10 N1 #1 2.683 2.693 4.159 -1.467 -15.845 3.867 0.069
C10 #10 C3 #3 3.614 0.005 0.296 -0.291 -2.581 4.075 0.067
C10 #10 C4 #4 4.595 -0.047 0.014 -0.060 -3.003 4.075 0.067
C10 #10 C8 #8 4.054 -0.067 0.071 -0.138 3.874 4.075 0.067
C11 #11 N1 #1 4.575 -0.043 0.011 -0.055 -21.940 3.991 0.067
C11 #11 C2 #2 4.136 -0.066 0.055 -0.122 22.863 4.073 0.067
C11 #11 C3 #3 3.601 0.063 0.417 -0.354 -4.552 4.174 0.068
C11 #11 C7 #7 3.774 -0.023 0.238 -0.261 -4.808 4.174 0.068
C11 #11 C8 #8 4.586 -0.053 0.020 -0.073 6.027 4.174 0.068
N12 #12 C3 #3 4.632 -0.045 0.012 -0.057 5.357 4.055 0.068
N12 #12 C4 #4 3.501 0.061 0.415 -0.354 5.862 4.055 0.068
N12 #12 C6 #6 3.454 0.100 0.485 -0.386 5.940 4.055 0.068
C13 #13 C2 #2 3.365 0.240 0.718 -0.479 -6.405 4.095 0.067
C13 #13 C3 #3 4.014 -0.062 0.118 -0.180 1.662 4.193 0.068
C13 #13 C4 #4 4.527 -0.057 0.025 -0.082 1.632 4.193 0.068
C13 #13 C5 #5 4.600 -0.053 0.020 -0.074 -0.696 4.193 0.068
C13 #13 C6 #6 3.808 -0.028 0.226 -0.254 1.452 4.193 0.068
C13 #13 O9 #9 4.518 -0.040 0.010 -0.051 4.689 3.936 0.063
C14 #14 N1 #1 2.836 2.129 3.384 -1.255 16.079 4.015 0.066
C14 #14 C2 #2 3.743 -0.034 0.206 -0.240 -15.380 4.095 0.067
C14 #14 C3 #3 4.581 -0.054 0.022 -0.076 2.917 4.193 0.068
C14 #14 C7 #7 3.685 0.021 0.336 -0.315 3.001 4.193 0.068
C14 #14 C10 #10 4.682 -0.043 0.011 -0.053 -5.895 4.075 0.067
H3 #15 N1 #1 3.288 -0.026 0.066 -0.092 -6.951 3.489 0.031
H3 #15 C5 #5 3.474 -0.013 0.074 -0.087 0.689 3.793 0.025
H3 #15 C8 #8 3.737 -0.024 0.030 -0.054 2.249 3.793 0.025
H3 #15 O9 #9 2.583 0.337 0.700 -0.363 -6.102 3.325 0.035
H4 #16 C2 #2 3.444 -0.024 0.054 -0.078 6.261 3.633 0.027
H4 #16 C6 #6 3.276 0.022 0.149 -0.127 -1.685 3.793 0.025
H4 #16 C7 #7 3.849 -0.024 0.020 -0.045 -1.916 3.793 0.025
H4 #16 C11 #11 2.744 0.557 0.944 -0.387 6.581 3.763 0.025
H4 #16 N12 #12 3.581 -0.030 0.028 -0.057 -7.642 3.563 0.030
H4 #16 H3 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022
H6 #17 N1 #1 3.775 -0.026 0.011 -0.037 -8.086 3.489 0.031
H6 #17 C4 #4 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025
H6 #17 C8 #8 3.261 0.026 0.157 -0.131 1.929 3.793 0.025
H6 #17 C11 #11 2.604 1.004 1.545 -0.541 6.928 3.763 0.025
H6 #17 N12 #12 3.414 -0.028 0.051 -0.078 -8.010 3.563 0.030
H7 #18 N1 #1 3.378 -0.030 0.047 -0.077 -6.768 3.489 0.031
H7 #18 C4 #4 3.789 -0.025 0.025 -0.049 -1.946 3.793 0.025
H7 #18 C5 #5 3.244 0.031 0.167 -0.136 0.737 3.793 0.025
H7 #18 C13 #13 2.631 0.959 1.481 -0.521 -2.090 3.793 0.025
H7 #18 C14 #14 3.971 -0.023 0.014 -0.036 -3.716 3.793 0.025
H7 #18 H6 #17 2.510 0.040 0.168 -0.129 2.189 2.970 0.022
H101 #19 N1 #1 3.759 -0.026 0.012 -0.038 0.000 3.489 0.031
H101 #19 C2 #2 3.274 -0.008 0.101 -0.108 0.000 3.633 0.027
H102 #20 N1 #1 2.682 0.346 0.689 -0.343 0.000 3.489 0.031
H102 #20 C2 #2 2.685 0.516 0.905 -0.388 0.000 3.633 0.027
H102 #20 C3 #3 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025
H102 #20 C8 #8 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #20 C14 #14 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H103 #21 N1 #1 2.677 0.356 0.703 -0.347 0.000 3.489 0.031
H103 #21 C2 #2 2.673 0.547 0.946 -0.400 0.000 3.633 0.027
H103 #21 C3 #3 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H103 #21 C8 #8 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025
H13 #22 N1 #1 3.361 -0.030 0.050 -0.079 -6.801 3.489 0.031
H13 #22 C7 #7 2.621 0.996 1.530 -0.533 -2.098 3.793 0.025
H13 #22 H7 #18 2.353 0.151 0.346 -0.195 3.109 2.970 0.022
H1 #23 N1 #1 2.568 0.617 1.071 -0.453 -11.817 3.489 0.031
H1 #23 C2 #2 3.341 -0.016 0.079 -0.095 8.601 3.633 0.027
H1 #23 C8 #8 2.783 0.505 0.869 -0.364 2.255 3.793 0.025
H1 #23 C10 #10 3.828 -0.025 0.013 -0.037 3.597 3.599 0.028
H1 #23 H102 #20 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H1 #23 H13 #22 3.066 -0.021 0.014 -0.035 1.798 2.970 0.022
H2 #24 C8 #8 3.470 -0.013 0.075 -0.088 1.815 3.793 0.025
H2 #24 H13 #22 2.398 0.109 0.282 -0.173 2.289 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT 981051408
New Structure Name/Conformational Index: COTMON
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 NC=S C3 #3 C=SN N4 #4 NC=S
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB CL1 #11 CL S1 #12 S=C
H11 #13 HNR H21 #14 HNR H2 #15 HNCS H4 #16 HNCS
H6 #17 HC H7 #18 HC H9 #19 HC H10 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 10 C3 #3 3 N4 #4 10
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 CL1 #11 12 S1 #12 16
H11 #13 23 H21 #14 23 H2 #15 28 H4 #16 28
H6 #17 5 H7 #18 5 H9 #19 5 H10 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 S1 #12 0.000
H11 #13 0.000 H21 #14 0.000 H2 #15 0.000 H4 #16 0.000
H6 #17 0.000 H7 #18 0.000 H9 #19 0.000 H10 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.729 N2 #2 -0.421 C3 #3 0.500 N4 #4 -0.547
C5 #5 0.117 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.177
C9 #9 -0.150 C10 #10 -0.150 CL1 #11 -0.177 S1 #12 -0.380
H11 #13 0.360 H21 #14 0.360 H2 #15 0.370 H4 #16 0.370
H6 #17 0.150 H7 #18 0.150 H9 #19 0.150 H10 #20 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.49302
Bond Stretching 1.88611
Angle Bending 12.84796
Out-of-Plane Bending 0.00000
Stretch-Bend 0.23117
Bond Torsion
Rotatable Bonds 1.29100
Ring Bonds 0.00000
Total Torsion 1.29100
Nonbonded
vdW Repulsion 44.30052
vdW Attraction -20.82625
Net vdW 23.47426
Electrostatic -16.23749
RMS gradient = 4.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 10 0 1.412 1.378 0.034 0.297 3.909
N1 #1 H11 #13 8 23 0 1.025 1.019 0.006 0.014 6.490
N1 #1 H21 #14 8 23 0 1.025 1.019 0.006 0.015 6.490
N2 #2 C3 #3 10 3 0 1.393 1.369 0.024 0.236 5.829
N2 #2 H2 #15 10 28 0 1.021 1.015 0.006 0.014 6.663
C3 #3 N4 #4 3 10 0 1.375 1.369 0.006 0.015 5.829
C3 #3 S1 #12 3 16 0 1.664 1.665 -0.001 0.001 4.735
N4 #4 C5 #5 10 37 0 1.405 1.395 0.010 0.039 5.482
N4 #4 H4 #16 10 28 0 1.018 1.015 0.003 0.004 6.663
C5 #5 C6 #6 37 37 0 1.404 1.374 0.030 0.341 5.573
C5 #5 C10 #10 37 37 0 1.395 1.374 0.021 0.165 5.573
C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.231 5.573
C6 #6 H6 #17 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #7 C8 #8 37 37 0 1.390 1.374 0.016 0.097 5.573
C7 #7 H7 #18 37 5 0 1.086 1.084 0.002 0.002 5.306
C8 #8 C9 #9 37 37 0 1.391 1.374 0.017 0.112 5.573
C8 #8 CL1 #11 37 12 0 1.719 1.721 -0.002 0.001 3.378
C9 #9 C10 #10 37 37 0 1.402 1.374 0.028 0.292 5.573
C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 H10 #20 37 5 0 1.082 1.084 -0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 1.8861
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 10 8 23 0 108.021 106.788 1.233 0.028 0.846
N2 N1 #1 H21 10 8 23 0 108.010 106.788 1.222 0.027 0.846
H11 N1 #1 H21 23 8 23 0 105.713 105.998 -0.285 0.001 0.595
N1 N2 #2 C3 8 10 3 0 121.742 116.075 5.667 0.790 1.168
N1 N2 #2 H2 8 10 28 0 121.565 117.160 4.405 0.290 0.703
C3 N2 #2 H2 3 10 28 0 116.693 120.277 -3.584 0.166 0.575
N2 C3 #3 N4 10 3 10 0 111.556 114.923 -3.367 0.410 1.612
N2 C3 #3 S1 10 3 16 0 117.267 123.150 -5.883 0.794 1.005
N4 C3 #3 S1 10 3 16 0 131.177 123.150 8.027 1.340 1.005
C3 N4 #4 C5 3 10 37 0 134.867 118.596 16.271 5.263 1.023
C3 N4 #4 H4 3 10 28 0 108.345 120.277 -11.932 1.944 0.575
C5 N4 #4 H4 37 10 28 0 116.788 118.227 -1.439 0.029 0.628
N4 C5 #5 C6 10 37 37 0 116.073 117.918 -1.845 0.078 1.025
N4 C5 #5 C10 10 37 37 0 125.546 117.918 7.628 1.238 1.025
C6 C5 #5 C10 37 37 37 0 118.382 119.977 -1.595 0.038 0.669
C5 C6 #6 C7 37 37 37 0 121.157 119.977 1.180 0.020 0.669
C5 C6 #6 H6 37 37 5 0 120.483 120.571 -0.088 0.000 0.563
C7 C6 #6 H6 37 37 5 0 118.359 120.571 -2.212 0.061 0.563
C6 C7 #7 C8 37 37 37 0 119.606 119.977 -0.371 0.002 0.669
C6 C7 #7 H7 37 37 5 0 119.818 120.571 -0.753 0.007 0.563
C8 C7 #7 H7 37 37 5 0 120.576 120.571 0.005 0.000 0.563
C7 C8 #8 C9 37 37 37 0 120.045 119.977 0.068 0.000 0.669
C7 C8 #8 CL1 37 37 12 0 119.953 118.495 1.458 0.044 0.950
C9 C8 #8 CL1 37 37 12 0 120.002 118.495 1.507 0.047 0.950
C8 C9 #9 C10 37 37 37 0 120.146 119.977 0.169 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.460 120.571 -0.111 0.000 0.563
C10 C9 #9 H9 37 37 5 0 119.395 120.571 -1.176 0.017 0.563
C5 C10 #10 C9 37 37 37 0 120.664 119.977 0.687 0.007 0.669
C5 C10 #10 H10 37 37 5 0 122.395 120.571 1.824 0.041 0.563
C9 C10 #10 H10 37 37 5 0 116.941 120.571 -3.630 0.167 0.563
TOTAL ANGLE STRAIN ENERGY = 12.8480
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 10 8 23 0 108.021 1.233 0.034 0.031 0.300
H11 N1 #1 N2 23 8 10 0 108.021 1.233 0.006 0.002 0.100
N2 N1 #1 H21 10 8 23 0 108.010 1.222 0.034 0.031 0.300
H21 N1 #1 N2 23 8 10 0 108.010 1.222 0.006 0.002 0.100
H11 N1 #1 H21 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190
H21 N1 #1 H11 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190
N1 N2 #2 C3 8 10 3 0 121.742 5.667 0.034 0.143 0.300
C3 N2 #2 N1 3 10 8 0 121.742 5.667 0.024 0.104 0.300
N1 N2 #2 H2 8 10 28 0 121.565 4.405 0.034 0.112 0.300
H2 N2 #2 N1 28 10 8 0 121.565 4.405 0.006 0.006 0.100
C3 N2 #2 H2 3 10 28 0 116.693 -3.584 0.024 -0.030 0.137
H2 N2 #2 C3 28 10 3 0 116.693 -3.584 0.006 -0.003 0.066
N2 C3 #3 N4 10 3 10 0 111.556 -3.367 0.024 -0.216 1.050
N4 C3 #3 N2 10 3 10 0 111.556 -3.367 0.006 -0.053 1.050
N2 C3 #3 S1 10 3 16 0 117.267 -5.883 0.024 -0.108 0.300
S1 C3 #3 N2 16 3 10 0 117.267 -5.883 -0.001 0.009 0.500
N4 C3 #3 S1 10 3 16 0 131.177 8.027 0.006 0.036 0.300
S1 C3 #3 N4 16 3 10 0 131.177 8.027 -0.001 -0.012 0.500
C3 N4 #4 C5 3 10 37 0 134.867 16.271 0.006 0.074 0.300
C5 N4 #4 C3 37 10 3 0 134.867 16.271 0.010 0.124 0.300
C3 N4 #4 H4 3 10 28 0 108.345 -11.932 0.006 -0.025 0.137
H4 N4 #4 C3 28 10 3 0 108.345 -11.932 0.003 -0.006 0.066
C5 N4 #4 H4 37 10 28 0 116.788 -1.439 0.010 -0.011 0.300
H4 N4 #4 C5 28 10 37 0 116.788 -1.439 0.003 -0.001 0.100
N4 C5 #5 C6 10 37 37 0 116.073 -1.845 0.010 -0.014 0.300
C6 C5 #5 N4 37 37 10 0 116.073 -1.845 0.030 -0.042 0.300
N4 C5 #5 C10 10 37 37 0 125.546 7.628 0.010 0.058 0.300
C10 C5 #5 N4 37 37 10 0 125.546 7.628 0.021 0.119 0.300
C6 C5 #5 C10 37 37 37 0 118.382 -1.595 0.030 0.049 -0.411
C10 C5 #5 C6 37 37 37 0 118.382 -1.595 0.021 0.034 -0.411
C5 C6 #6 C7 37 37 37 0 121.157 1.180 0.030 -0.037 -0.411
C7 C6 #6 C5 37 37 37 0 121.157 1.180 0.025 -0.030 -0.411
C5 C6 #6 H6 37 37 5 0 120.483 -0.088 0.030 -0.002 0.250
H6 C6 #6 C5 5 37 37 0 120.483 -0.088 0.004 0.000 0.279
C7 C6 #6 H6 37 37 5 0 118.359 -2.212 0.025 -0.034 0.250
H6 C6 #6 C7 5 37 37 0 118.359 -2.212 0.004 -0.006 0.279
C6 C7 #7 C8 37 37 37 0 119.606 -0.371 0.025 0.009 -0.411
C8 C7 #7 C6 37 37 37 0 119.606 -0.371 0.016 0.006 -0.411
C6 C7 #7 H7 37 37 5 0 119.818 -0.753 0.025 -0.012 0.250
H7 C7 #7 C6 5 37 37 0 119.818 -0.753 0.002 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 120.576 0.005 0.016 0.000 0.250
H7 C7 #7 C8 5 37 37 0 120.576 0.005 0.002 0.000 0.279
C7 C8 #8 C9 37 37 37 0 120.045 0.068 0.016 -0.001 -0.411
C9 C8 #8 C7 37 37 37 0 120.045 0.068 0.017 -0.001 -0.411
C7 C8 #8 CL1 37 37 12 0 119.953 1.458 0.016 0.017 0.300
CL1 C8 #8 C7 12 37 37 0 119.953 1.458 -0.002 -0.003 0.500
C9 C8 #8 CL1 37 37 12 0 120.002 1.507 0.017 0.019 0.300
CL1 C8 #8 C9 12 37 37 0 120.002 1.507 -0.002 -0.003 0.500
C8 C9 #9 C10 37 37 37 0 120.146 0.169 0.017 -0.003 -0.411
C10 C9 #9 C8 37 37 37 0 120.146 0.169 0.028 -0.005 -0.411
C8 C9 #9 H9 37 37 5 0 120.460 -0.111 0.017 -0.001 0.250
H9 C9 #9 C8 5 37 37 0 120.460 -0.111 0.003 0.000 0.279
C10 C9 #9 H9 37 37 5 0 119.395 -1.176 0.028 -0.020 0.250
H9 C9 #9 C10 5 37 37 0 119.395 -1.176 0.003 -0.002 0.279
C5 C10 #10 C9 37 37 37 0 120.664 0.687 0.021 -0.015 -0.411
C9 C10 #10 C5 37 37 37 0 120.664 0.687 0.028 -0.020 -0.411
C5 C10 #10 H10 37 37 5 0 122.395 1.824 0.021 0.024 0.250
H10 C10 #10 C5 5 37 37 0 122.395 1.824 -0.002 -0.003 0.279
C9 C10 #10 H10 37 37 5 0 116.941 -3.630 0.028 -0.063 0.250
H10 C10 #10 C9 5 37 37 0 116.941 -3.630 -0.002 0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2312
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 H11 H21 #14 10 8 23 23 60.392 0.000 0.000
N2 N1 H21 H11 #13 10 8 23 23 -60.385 0.000 0.000
H11 N1 H21 N2 #2 23 8 23 10 59.190 0.000 0.000
N1 N2 C3 H2 #15 8 10 3 28 0.000 0.000 -0.020
N1 N2 H2 C3 #3 8 10 28 3 0.000 0.000 -0.020
C3 N2 H2 N1 #1 3 10 28 8 0.000 0.000 -0.020
N2 C3 N4 S1 #12 10 3 10 16 0.000 0.000 0.130
N2 C3 S1 N4 #4 10 3 16 10 0.000 0.000 0.130
N4 C3 S1 N2 #2 10 3 16 10 0.000 0.000 0.130
C3 N4 C5 H4 #16 3 10 37 28 0.000 0.000 -0.020
C3 N4 H4 C5 #5 3 10 28 37 0.000 0.000 -0.020
C5 N4 H4 C3 #3 37 10 28 3 0.000 0.000 -0.020
N4 C5 C6 C10 #10 10 37 37 37 0.000 0.000 0.035
N4 C5 C10 C6 #6 10 37 37 37 0.000 0.000 0.035
C6 C5 C10 N4 #4 37 37 37 10 0.000 0.000 0.035
C5 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 CL1 #11 37 37 37 12 0.000 0.000 0.035
C7 C8 CL1 C9 #9 37 37 12 37 0.000 0.000 0.035
C9 C8 CL1 C7 #7 37 37 12 37 0.000 0.000 0.035
C8 C9 C10 H9 #19 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015
C5 C10 C9 H10 #20 37 37 37 5 0.000 0.000 0.015
C5 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015
C9 C10 H10 C5 #5 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 N4 8 10 3 10 0 0.000 0.000 0.000 6.000 0.000
N1 N2 #2 C3 #3 S1 8 10 3 16 0 179.994 0.000 0.000 6.000 0.000
N2 C3 #3 N4 #4 C5 10 3 10 37 0 -179.996 0.000 0.000 6.000 0.000
N2 C3 #3 N4 #4 H4 10 3 10 28 0 -0.009 1.291 0.000 3.495 1.291
C3 N2 #2 N1 #1 H11 3 10 8 23 0 -123.050 0.000 0.000 0.000 0.000
C3 N2 #2 N1 #1 H21 3 10 8 23 0 123.045 0.000 0.000 0.000 0.000
C3 N4 #4 C5 #5 C6 3 10 37 37 0 179.995 0.000 0.000 6.000 0.000
C3 N4 #4 C5 #5 C10 3 10 37 37 0 -0.010 0.000 0.000 6.000 0.000
N4 C3 #3 N2 #2 H2 10 3 10 28 0 -179.995 0.000 0.000 3.495 1.291
N4 C5 #5 C6 #6 C7 10 37 37 37 0 179.998 0.000 0.000 7.000 0.000
N4 C5 #5 C6 #6 H6 10 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
N4 C5 #5 C10 #10 C9 10 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
N4 C5 #5 C10 #10 H10 10 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C5 N4 #4 C3 #3 S1 37 10 3 16 0 0.012 0.000 0.000 6.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C5 C10 #10 C9 #9 H9 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C5 #5 N4 #4 H4 37 37 10 28 0 0.009 0.000 0.000 6.000 0.000
C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C6 C5 #5 C10 #10 H10 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 CL1 37 37 37 12 0 -179.998 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C5 #5 N4 #4 H4 37 37 10 28 0 -179.996 0.000 0.000 6.000 0.000
C10 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 CL1 37 37 37 12 0 179.996 0.000 0.000 7.000 0.000
CL1 C8 #8 C7 #7 H7 12 37 37 5 0 0.005 0.000 0.000 7.000 0.000
CL1 C8 #8 C9 #9 H9 12 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
S1 C3 #3 N2 #2 H2 16 3 10 28 0 -0.001 0.000 0.000 6.000 0.000
S1 C3 #3 N4 #4 H4 16 3 10 28 0 179.998 0.000 0.000 6.000 0.000
H11 N1 #1 N2 #2 H2 23 8 10 28 0 56.945 0.000 0.000 0.000 0.000
H21 N1 #1 N2 #2 H2 23 8 10 28 0 -56.961 0.000 0.000 0.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.2910
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
8.528 23.474 44.301 -20.826 -16.237 1.291
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 N1 #1 2.642 4.167 6.119 -1.952 36.888 3.962 0.072
C5 #5 N1 #1 3.982 -0.067 0.105 -0.172 -7.024 4.115 0.069
C5 #5 N2 #2 3.679 -0.027 0.229 -0.256 -3.290 4.055 0.068
C6 #6 N1 #1 4.488 -0.056 0.022 -0.078 8.002 4.115 0.069
C6 #6 N2 #2 4.592 -0.047 0.013 -0.060 4.518 4.055 0.068
C6 #6 C3 #3 3.735 -0.032 0.212 -0.244 -4.935 4.095 0.067
C7 #7 N4 #4 3.685 -0.029 0.224 -0.253 5.471 4.055 0.068
C8 #8 N4 #4 4.213 -0.064 0.041 -0.106 -7.541 4.055 0.068
C8 #8 C5 #5 2.812 3.734 5.517 -1.783 1.802 4.193 0.068
C9 #9 C3 #3 4.583 -0.048 0.015 -0.064 -5.376 4.095 0.067
C9 #9 N4 #4 3.753 -0.045 0.180 -0.225 5.374 4.055 0.068
C9 #9 C6 #6 2.777 4.208 6.136 -1.927 1.982 4.193 0.068
C10 #10 N2 #2 4.522 -0.050 0.016 -0.066 4.587 4.055 0.068
C10 #10 C3 #3 3.190 0.611 1.287 -0.676 -5.765 4.095 0.067
C10 #10 C7 #7 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
CL1 #11 C5 #5 4.531 -0.109 0.043 -0.151 -1.501 4.142 0.136
CL1 #11 C6 #6 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136
CL1 #11 C10 #10 4.003 -0.131 0.210 -0.341 1.631 4.142 0.136
S1 #12 N1 #1 3.947 -0.023 0.486 -0.509 17.262 4.401 0.125
S1 #12 C5 #5 3.471 1.180 2.476 -1.296 -3.145 4.459 0.128
S1 #12 C6 #6 4.843 -0.105 0.044 -0.149 3.868 4.459 0.128
S1 #12 C9 #9 4.752 -0.112 0.056 -0.168 3.942 4.459 0.128
S1 #12 C10 #10 3.418 1.480 2.913 -1.432 5.458 4.459 0.128
H11 #13 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033
H21 #14 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033
H2 #15 S1 #12 2.675 -0.016 0.081 -0.097 -12.851 2.912 0.028
H2 #15 H11 #13 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022
H2 #15 H21 #14 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022
H4 #16 N1 #1 1.999 0.252 0.465 -0.213 -43.718 2.657 0.017
H4 #16 N2 #2 2.232 0.020 0.114 -0.094 -17.002 2.602 0.017
H4 #16 C6 #6 2.506 0.617 1.071 -0.454 -5.408 3.403 0.031
H4 #16 C10 #10 3.366 -0.031 0.036 -0.067 -4.046 3.403 0.031
H4 #16 H11 #13 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022
H4 #16 H21 #14 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022
H6 #17 N4 #4 2.594 0.673 1.136 -0.463 -7.729 3.563 0.030
H6 #17 C8 #8 3.385 -0.002 0.101 -0.103 1.925 3.793 0.025
H6 #17 C9 #9 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025
H6 #17 C10 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H6 #17 H4 #16 2.264 0.098 0.263 -0.165 7.963 2.792 0.021
H7 #18 C5 #5 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025
H7 #18 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H7 #18 C10 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #18 CL1 #11 2.855 0.581 1.157 -0.577 -2.276 3.713 0.053
H7 #18 H6 #17 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H9 #19 C5 #5 3.408 -0.005 0.093 -0.099 1.264 3.793 0.025
H9 #19 C6 #6 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025
H9 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H9 #19 CL1 #11 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053
H10 #20 C3 #3 3.013 0.081 0.266 -0.185 8.131 3.633 0.027
H10 #20 N4 #4 2.801 0.236 0.520 -0.283 -7.169 3.563 0.030
H10 #20 C6 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #20 C7 #7 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #20 C8 #8 3.378 -0.001 0.104 -0.105 1.929 3.793 0.025
H10 #20 S1 #12 2.711 2.744 3.940 -1.196 -6.856 4.159 0.038
H10 #20 H9 #19 2.425 0.088 0.248 -0.161 2.264 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM HYDROGEN ALPHA-KETOGLUTARATE 981051408
New Structure Name/Conformational Index: COTPEG
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM O3 #3 O=CR O4 #4 O=CO
O5 #5 OC=O C1 #6 CO2M C2 #7 C=OR C3 #8 CR
C4 #9 CR C5 #10 COO H5 #11 HOCO H31 #12 HC
H32 #13 HC H41 #14 HC H42 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 7
O5 #5 6 C1 #6 41 C2 #7 3 C3 #8 1
C4 #9 1 C5 #10 3 H5 #11 24 H31 #12 5
H32 #13 5 H41 #14 5 H42 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 H5 #11 0.000 H31 #12 0.000
H32 #13 0.000 H41 #14 0.000 H42 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.570
O5 #5 -0.650 C1 #6 0.947 C2 #7 0.362 C3 #8 0.061
C4 #9 0.061 C5 #10 0.659 H5 #11 0.500 H31 #12 0.000
H32 #13 0.000 H41 #14 0.000 H42 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.95150
Bond Stretching 1.24289
Angle Bending 4.40473
Out-of-Plane Bending 0.00000
Stretch-Bend 0.50556
Bond Torsion
Rotatable Bonds -0.94255
Ring Bonds 0.00000
Total Torsion -0.94255
Nonbonded
vdW Repulsion 16.41064
vdW Attraction -9.77172
Net vdW 6.63893
Electrostatic 32.10195
RMS gradient = 2.36E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #6 32 41 0 1.270 1.261 0.009 0.060 9.756
O2 #2 C1 #6 32 41 0 1.273 1.261 0.012 0.096 9.756
O3 #3 C2 #7 7 3 0 1.232 1.222 0.010 0.098 12.950
O4 #4 C5 #10 7 3 0 1.219 1.222 -0.003 0.010 12.950
O5 #5 C5 #10 6 3 0 1.350 1.355 -0.005 0.009 5.801
O5 #5 H5 #11 6 24 0 0.979 0.981 -0.002 0.002 7.403
C1 #6 C2 #7 41 3 0 1.535 1.482 0.053 0.768 4.286
C2 #7 C3 #8 3 1 0 1.511 1.492 0.019 0.102 4.190
C3 #8 C4 #9 1 1 0 1.523 1.508 0.015 0.064 4.258
C3 #8 H31 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #8 H32 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #9 C5 #10 1 3 0 1.500 1.492 0.008 0.020 4.190
C4 #9 H41 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #9 H42 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.2429
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C5 O5 #5 H5 3 6 24 0 103.021 111.948 -8.927 1.082 0.583
O1 C1 #6 O2 32 41 32 0 126.792 130.600 -3.808 0.385 1.181
O1 C1 #6 C2 32 41 3 0 118.217 114.810 3.407 0.301 1.210
O2 C1 #6 C2 32 41 3 0 114.990 114.810 0.180 0.001 1.210
O3 C2 #7 C1 7 3 41 0 118.321 112.087 6.234 1.044 1.281
O3 C2 #7 C3 7 3 1 0 123.628 124.410 -0.782 0.013 0.938
C1 C2 #7 C3 41 3 1 0 118.051 116.681 1.370 0.037 0.897
C2 C3 #8 C4 3 1 1 0 111.058 107.517 3.541 0.208 0.777
C2 C3 #8 H31 3 1 5 0 108.555 108.385 0.170 0.000 0.650
C2 C3 #8 H32 3 1 5 0 108.560 108.385 0.175 0.000 0.650
C4 C3 #8 H31 1 1 5 0 110.074 110.549 -0.475 0.003 0.636
C4 C3 #8 H32 1 1 5 0 110.079 110.549 -0.470 0.003 0.636
H31 C3 #8 H32 5 1 5 0 108.451 108.836 -0.385 0.002 0.516
C3 C4 #9 C5 1 1 3 0 111.777 107.517 4.260 0.300 0.777
C3 C4 #9 H41 1 1 5 0 110.007 110.549 -0.542 0.004 0.636
C3 C4 #9 H42 1 1 5 0 110.007 110.549 -0.542 0.004 0.636
C5 C4 #9 H41 3 1 5 0 108.195 108.385 -0.190 0.001 0.650
C5 C4 #9 H42 3 1 5 0 108.190 108.385 -0.195 0.001 0.650
H41 C4 #9 H42 5 1 5 0 108.581 108.836 -0.255 0.001 0.516
O4 C5 #10 O5 7 3 6 0 119.672 124.425 -4.753 0.591 1.155
O4 C5 #10 C4 7 3 1 0 128.343 124.410 3.933 0.309 0.938
O5 C5 #10 C4 6 3 1 0 111.985 109.716 2.269 0.116 1.043
TOTAL ANGLE STRAIN ENERGY = 4.4047
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C5 O5 #5 H5 3 6 24 0 103.021 -8.927 -0.005 0.023 0.215
H5 O5 #5 C5 24 6 3 0 103.021 -8.927 -0.002 0.003 0.064
O1 C1 #6 O2 32 41 32 0 126.792 -3.808 0.009 -0.058 0.652
O2 C1 #6 O1 32 41 32 0 126.792 -3.808 0.012 -0.074 0.652
O1 C1 #6 C2 32 41 3 0 118.217 3.407 0.009 0.024 0.300
C2 C1 #6 O1 3 41 32 0 118.217 3.407 0.053 0.135 0.300
O2 C1 #6 C2 32 41 3 0 114.990 0.180 0.012 0.002 0.300
C2 C1 #6 O2 3 41 32 0 114.990 0.180 0.053 0.007 0.300
O3 C2 #7 C1 7 3 41 0 118.321 6.234 0.010 0.049 0.300
C1 C2 #7 O3 41 3 7 0 118.321 6.234 0.053 0.247 0.300
O3 C2 #7 C3 7 3 1 0 123.628 -0.782 0.010 -0.017 0.856
C3 C2 #7 O3 1 3 7 0 123.628 -0.782 0.019 -0.006 0.154
C1 C2 #7 C3 41 3 1 0 118.051 1.370 0.053 0.054 0.300
C3 C2 #7 C1 1 3 41 0 118.051 1.370 0.019 0.019 0.300
C2 C3 #8 C4 3 1 1 0 111.058 3.541 0.019 0.015 0.092
C4 C3 #8 C2 1 1 3 0 111.058 3.541 0.015 0.028 0.211
C2 C3 #8 H31 3 1 5 0 108.555 0.170 0.019 0.001 0.157
H31 C3 #8 C2 5 1 3 0 108.555 0.170 0.003 0.000 0.115
C2 C3 #8 H32 3 1 5 0 108.560 0.175 0.019 0.001 0.157
H32 C3 #8 C2 5 1 3 0 108.560 0.175 0.003 0.000 0.115
C4 C3 #8 H31 1 1 5 0 110.074 -0.475 0.015 -0.004 0.227
H31 C3 #8 C4 5 1 1 0 110.074 -0.475 0.003 0.000 0.070
C4 C3 #8 H32 1 1 5 0 110.079 -0.470 0.015 -0.004 0.227
H32 C3 #8 C4 5 1 1 0 110.079 -0.470 0.003 0.000 0.070
H31 C3 #8 H32 5 1 5 0 108.451 -0.385 0.003 0.000 0.115
H32 C3 #8 H31 5 1 5 0 108.451 -0.385 0.003 0.000 0.115
C3 C4 #9 C5 1 1 3 0 111.777 4.260 0.015 0.033 0.211
C5 C4 #9 C3 3 1 1 0 111.777 4.260 0.008 0.008 0.092
C3 C4 #9 H41 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227
H41 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070
C3 C4 #9 H42 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227
H42 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070
C5 C4 #9 H41 3 1 5 0 108.195 -0.190 0.008 -0.001 0.157
H41 C4 #9 C5 5 1 3 0 108.195 -0.190 0.003 0.000 0.115
C5 C4 #9 H42 3 1 5 0 108.190 -0.195 0.008 -0.001 0.157
H42 C4 #9 C5 5 1 3 0 108.190 -0.195 0.003 0.000 0.115
H41 C4 #9 H42 5 1 5 0 108.581 -0.255 0.003 0.000 0.115
H42 C4 #9 H41 5 1 5 0 108.581 -0.255 0.003 0.000 0.115
O4 C5 #10 O5 7 3 6 0 119.672 -4.753 -0.003 0.023 0.578
O5 C5 #10 O4 6 3 7 0 119.672 -4.753 -0.005 0.028 0.494
O4 C5 #10 C4 7 3 1 0 128.343 3.933 -0.003 -0.028 0.856
C4 C5 #10 O4 1 3 7 0 128.343 3.933 0.008 0.013 0.154
O5 C5 #10 C4 6 3 1 0 111.985 2.269 -0.005 -0.020 0.732
C4 C5 #10 O5 1 3 6 0 111.985 2.269 0.008 0.016 0.338
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5056
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #7 32 41 32 3 0.000 0.000 0.180
O1 C1 C2 O2 #2 32 41 3 32 0.000 0.000 0.180
O2 C1 C2 O1 #1 32 41 3 32 0.000 0.000 0.180
O3 C2 C1 C3 #8 7 3 41 1 0.000 0.000 0.134
O3 C2 C3 C1 #6 7 3 1 41 0.000 0.000 0.134
C1 C2 C3 O3 #3 41 3 1 7 0.000 0.000 0.134
O4 C5 O5 C4 #9 7 3 6 1 0.000 0.000 0.141
O4 C5 C4 O5 #5 7 3 1 6 0.000 0.000 0.141
O5 C5 C4 O4 #4 6 3 1 7 0.000 0.000 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #6 C2 #7 O3 32 41 3 7 0 0.000 0.000 0.000 1.800 0.000
O1 C1 #6 C2 #7 C3 32 41 3 1 0 -179.994 0.000 0.000 1.800 0.000
O2 C1 #6 C2 #7 O3 32 41 3 7 0 179.994 0.000 0.000 1.800 0.000
O2 C1 #6 C2 #7 C3 32 41 3 1 0 -0.001 0.000 0.000 1.800 0.000
O3 C2 #7 C3 #8 C4 7 3 1 1 0 0.007 1.150 0.825 0.139 0.325
O3 C2 #7 C3 #8 H31 7 3 1 5 0 121.151 -0.564 0.659 -1.407 0.308
O3 C2 #7 C3 #8 H32 7 3 1 5 0 -121.148 -0.564 0.659 -1.407 0.308
O4 C5 #10 O5 #5 H5 7 3 6 24 0 -0.002 1.604 1.662 6.152 -0.058
O4 C5 #10 C4 #9 C3 7 3 1 1 0 0.003 1.150 0.825 0.139 0.325
O4 C5 #10 C4 #9 H41 7 3 1 5 0 -121.271 -0.562 0.659 -1.407 0.308
O4 C5 #10 C4 #9 H42 7 3 1 5 0 121.273 -0.562 0.659 -1.407 0.308
O5 C5 #10 C4 #9 C3 6 3 1 1 0 179.999 0.000 -0.117 -0.333 0.202
O5 C5 #10 C4 #9 H41 6 3 1 5 0 58.725 -0.455 0.000 -0.624 0.330
O5 C5 #10 C4 #9 H42 6 3 1 5 0 -58.731 -0.456 0.000 -0.624 0.330
C1 C2 #7 C3 #8 C4 41 3 1 1 0 -179.999 0.000 0.000 0.400 0.300
C1 C2 #7 C3 #8 H31 41 3 1 5 0 -58.855 0.293 0.000 0.400 0.300
C1 C2 #7 C3 #8 H32 41 3 1 5 0 58.846 0.293 0.000 0.400 0.300
C2 C3 #8 C4 #9 C5 3 1 1 3 0 179.995 0.000 0.443 0.000 -1.140
C2 C3 #8 C4 #9 H41 3 1 1 5 0 -59.787 -0.149 -0.256 0.058 0.000
C2 C3 #8 C4 #9 H42 3 1 1 5 0 59.782 -0.149 -0.256 0.058 0.000
C4 C5 #10 O5 #5 H5 1 3 6 24 0 -179.998 0.000 -1.166 5.078 -0.545
C5 C4 #9 C3 #8 H31 3 1 1 5 0 59.747 -0.149 -0.256 0.058 0.000
C5 C4 #9 C3 #8 H32 3 1 1 5 0 -59.748 -0.149 -0.256 0.058 0.000
H31 C3 #8 C4 #9 H41 5 1 1 5 0 179.966 0.000 0.284 -1.386 0.314
H31 C3 #8 C4 #9 H42 5 1 1 5 0 -60.465 -0.837 0.284 -1.386 0.314
H32 C3 #8 C4 #9 H41 5 1 1 5 0 60.470 -0.837 0.284 -1.386 0.314
H32 C3 #8 C4 #9 H42 5 1 1 5 0 -179.961 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.9425
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
37.798 6.639 16.411 -9.772 32.102 -0.943
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 2.720 0.915 1.780 -0.865 46.124 3.559 0.076
O3 #3 O2 #2 3.474 -0.074 0.103 -0.177 36.253 3.559 0.076
C2 #7 O4 #4 4.354 -0.041 0.010 -0.051 -15.558 3.776 0.066
C3 #8 O1 #1 3.757 -0.069 0.079 -0.147 -3.592 3.795 0.069
C3 #8 O2 #2 2.789 1.395 2.408 -1.014 -4.817 3.795 0.069
C3 #8 O4 #4 2.858 0.824 1.593 -0.769 -2.978 3.747 0.067
C3 #8 O5 #5 3.704 -0.067 0.085 -0.153 -2.631 3.771 0.068
C4 #9 O2 #2 4.294 -0.048 0.014 -0.061 -4.197 3.795 0.069
C4 #9 O3 #3 2.769 1.254 2.196 -0.943 -3.072 3.747 0.067
C4 #9 C1 #6 3.928 -0.068 0.075 -0.143 3.617 3.961 0.068
C5 #10 O3 #3 4.261 -0.046 0.014 -0.059 -28.937 3.776 0.066
C5 #10 C2 #7 3.838 -0.064 0.109 -0.173 15.280 3.984 0.068
H5 #11 O4 #4 2.177 -0.001 0.080 -0.081 -31.877 2.443 0.019
H5 #11 C4 #9 3.170 -0.032 0.050 -0.082 2.359 3.276 0.033
H31 #12 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034
H31 #12 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H31 #12 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036
H31 #12 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027
H31 #12 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027
H32 #13 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034
H32 #13 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H32 #13 O4 #4 2.817 0.040 0.234 -0.195 0.000 3.280 0.036
H32 #13 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027
H32 #13 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027
H41 #14 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036
H41 #14 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036
H41 #14 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035
H41 #14 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H41 #14 H31 #12 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H41 #14 H32 #13 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H42 #15 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036
H42 #15 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036
H42 #15 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035
H42 #15 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027
H42 #15 H31 #12 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H42 #15 H32 #13 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE 981051408
New Structure Name/Conformational Index: COTRIM
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O11 #1 OXN O21 #2 OXN N11 #3 NPOX N21 #4 N2OX
N31 #5 N=N C21 #6 CB C31 #7 CB C41 #8 CB
C51 #9 CB C61 #10 CB C71 #11 CB C81 #12 CB
C91 #13 CB C101 #14 CB C111 #15 CB C121 #16 CB
H21 #17 HC H31 #18 HC H51 #19 HC H61 #20 HC
H81 #21 HC H91 #22 HC H101 #23 HC H111 #24 HC
H121 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O11 #1 32 O21 #2 32 N11 #3 69 N21 #4 67
N31 #5 9 C21 #6 37 C31 #7 37 C41 #8 37
C51 #9 37 C61 #10 37 C71 #11 37 C81 #12 37
C91 #13 37 C101 #14 37 C111 #15 37 C121 #16 37
H21 #17 5 H31 #18 5 H51 #19 5 H61 #20 5
H81 #21 5 H91 #22 5 H101 #23 5 H111 #24 5
H121 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O11 #1 0.000 O21 #2 0.000 N11 #3 0.000 N21 #4 0.000
N31 #5 0.000 C21 #6 0.000 C31 #7 0.000 C41 #8 0.000
C51 #9 0.000 C61 #10 0.000 C71 #11 0.000 C81 #12 0.000
C91 #13 0.000 C101 #14 0.000 C111 #15 0.000 C121 #16 0.000
H21 #17 0.000 H31 #18 0.000 H51 #19 0.000 H61 #20 0.000
H81 #21 0.000 H91 #22 0.000 H101 #23 0.000 H111 #24 0.000
H121 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O11 #1 -0.750 O21 #2 -0.633 N11 #3 0.571 N21 #4 0.868
N31 #5 -0.386 C21 #6 -0.060 C31 #7 -0.150 C41 #8 -0.028
C51 #9 -0.150 C61 #10 -0.060 C71 #11 0.179 C81 #12 -0.150
C91 #13 -0.150 C101 #14 -0.150 C111 #15 -0.150 C121 #16 -0.150
H21 #17 0.150 H31 #18 0.150 H51 #19 0.150 H61 #20 0.150
H81 #21 0.150 H91 #22 0.150 H101 #23 0.150 H111 #24 0.150
H121 #25 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.34355
Bond Stretching 3.69785
Angle Bending 4.07416
Out-of-Plane Bending 0.01827
Stretch-Bend 0.01936
Bond Torsion
Rotatable Bonds 3.59708
Ring Bonds 0.05343
Total Torsion 3.65052
Nonbonded
vdW Repulsion 63.20609
vdW Attraction -28.13097
Net vdW 35.07512
Electrostatic -0.19172
RMS gradient = 3.65E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O11 #1 N11 #3 32 69 0 1.266 1.261 0.005 0.012 6.098
O21 #2 N21 #4 32 67 0 1.278 1.269 0.009 0.047 7.926
N11 #3 C21 #6 69 37 0 1.384 1.352 0.032 0.367 5.396
N11 #3 C61 #10 69 37 0 1.385 1.352 0.033 0.397 5.396
N21 #4 N31 #5 67 9 0 1.275 1.258 0.017 0.129 6.752
N21 #4 C41 #8 67 37 1 1.475 1.430 0.045 0.617 4.725
N31 #5 C71 #11 9 37 1 1.403 1.393 0.010 0.043 5.529
C21 #6 C31 #7 37 37 0 1.396 1.374 0.022 0.183 5.573
C21 #6 H21 #17 37 5 0 1.080 1.084 -0.004 0.008 5.306
C31 #7 C41 #8 37 37 0 1.400 1.374 0.026 0.249 5.573
C31 #7 H31 #18 37 5 0 1.089 1.084 0.005 0.008 5.306
C41 #8 C51 #9 37 37 0 1.400 1.374 0.026 0.248 5.573
C51 #9 C61 #10 37 37 0 1.396 1.374 0.022 0.193 5.573
C51 #9 H51 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C61 #10 H61 #20 37 5 0 1.080 1.084 -0.004 0.007 5.306
C71 #11 C81 #12 37 37 0 1.399 1.374 0.025 0.236 5.573
C71 #11 C121 #16 37 37 0 1.399 1.374 0.025 0.237 5.573
C81 #12 C91 #13 37 37 0 1.396 1.374 0.022 0.194 5.573
C81 #12 H81 #21 37 5 0 1.086 1.084 0.002 0.002 5.306
C91 #13 C101 #14 37 37 0 1.394 1.374 0.020 0.155 5.573
C91 #13 H91 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C101 #14 C111 #15 37 37 0 1.394 1.374 0.020 0.154 5.573
C101 #14 H101 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C111 #15 C121 #16 37 37 0 1.396 1.374 0.022 0.192 5.573
C111 #15 H111 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C121 #16 H121 #25 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 3.6978
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O11 N11 #3 C21 32 69 37 0 120.911 121.777 -0.866 0.019 1.123
O11 N11 #3 C61 32 69 37 0 120.742 121.777 -1.035 0.027 1.123
C21 N11 #3 C61 37 69 37 0 118.347 116.447 1.900 0.096 1.223
O21 N21 #4 N31 32 67 9 0 125.537 125.531 0.006 0.000 1.325
O21 N21 #4 C41 32 67 37 1 118.535 120.019 -1.484 0.060 1.240
N31 N21 #4 C41 9 67 37 1 115.928 115.979 -0.051 0.000 1.186
N21 N31 #5 C71 67 9 37 1 117.712 111.871 5.841 0.930 1.296
N11 C21 #6 C31 69 37 37 0 121.551 116.778 4.773 0.421 0.872
N11 C21 #6 H21 69 37 5 0 113.431 111.638 1.793 0.055 0.794
C31 C21 #6 H21 37 37 5 0 125.018 120.571 4.447 0.237 0.563
C21 C31 #7 C41 37 37 37 0 119.588 119.977 -0.389 0.002 0.669
C21 C31 #7 H31 37 37 5 0 119.225 120.571 -1.346 0.023 0.563
C41 C31 #7 H31 37 37 5 0 121.187 120.571 0.616 0.005 0.563
N21 C41 #8 C31 67 37 37 1 119.284 114.980 4.304 0.419 1.064
N21 C41 #8 C51 67 37 37 1 121.284 114.980 6.304 0.886 1.064
C31 C41 #8 C51 37 37 37 0 119.432 119.977 -0.545 0.004 0.669
C41 C51 #9 C61 37 37 37 0 119.359 119.977 -0.618 0.006 0.669
C41 C51 #9 H51 37 37 5 0 121.886 120.571 1.315 0.021 0.563
C61 C51 #9 H51 37 37 5 0 118.754 120.571 -1.817 0.041 0.563
N11 C61 #10 C51 69 37 37 0 121.723 116.778 4.945 0.451 0.872
N11 C61 #10 H61 69 37 5 0 113.257 111.638 1.619 0.045 0.794
C51 C61 #10 H61 37 37 5 0 125.020 120.571 4.449 0.237 0.563
N31 C71 #11 C81 9 37 37 1 120.370 121.003 -0.633 0.009 0.974
N31 C71 #11 C121 9 37 37 1 120.369 121.003 -0.634 0.009 0.974
C81 C71 #11 C121 37 37 37 0 119.182 119.977 -0.795 0.009 0.669
C71 C81 #12 C91 37 37 37 0 120.435 119.977 0.458 0.003 0.669
C71 C81 #12 H81 37 37 5 0 120.037 120.571 -0.534 0.004 0.563
C91 C81 #12 H81 37 37 5 0 119.527 120.571 -1.044 0.014 0.563
C81 C91 #13 C101 37 37 37 0 119.968 119.977 -0.009 0.000 0.669
C81 C91 #13 H91 37 37 5 0 119.998 120.571 -0.573 0.004 0.563
C101 C91 #13 H91 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C91 C101 #14 C111 37 37 37 0 119.998 119.977 0.021 0.000 0.669
C91 C101 #14 H101 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C111 C101 #14 H101 37 37 5 0 120.005 120.571 -0.566 0.004 0.563
C101 C111 #15 C121 37 37 37 0 119.969 119.977 -0.008 0.000 0.669
C101 C111 #15 H111 37 37 5 0 120.031 120.571 -0.540 0.004 0.563
C121 C111 #15 H111 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C71 C121 #16 C111 37 37 37 0 120.437 119.977 0.460 0.003 0.669
C71 C121 #16 H121 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C111 C121 #16 H121 37 37 5 0 119.527 120.571 -1.044 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 4.0742
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O11 N11 #3 C21 32 69 37 0 120.911 -0.866 0.005 -0.011 1.018
C21 N11 #3 O11 37 69 32 0 120.911 -0.866 0.032 -0.029 0.418
O11 N11 #3 C61 32 69 37 0 120.742 -1.035 0.005 -0.014 1.018
C61 N11 #3 O11 37 69 32 0 120.742 -1.035 0.033 -0.036 0.418
C21 N11 #3 C61 37 69 37 0 118.347 1.900 0.032 -0.026 -0.169
C61 N11 #3 C21 37 69 37 0 118.347 1.900 0.033 -0.027 -0.169
O21 N21 #4 N31 32 67 9 0 125.537 0.006 0.009 0.000 0.300
N31 N21 #4 O21 9 67 32 0 125.537 0.006 0.017 0.000 0.300
O21 N21 #4 C41 32 67 37 2 118.535 -1.484 0.009 -0.010 0.300
C41 N21 #4 O21 37 67 32 2 118.535 -1.484 0.045 -0.050 0.300
N31 N21 #4 C41 9 67 37 2 115.928 -0.051 0.017 -0.001 0.300
C41 N21 #4 N31 37 67 9 2 115.928 -0.051 0.045 -0.002 0.300
N21 N31 #5 C71 67 9 37 1 117.712 5.841 0.017 0.073 0.300
C71 N31 #5 N21 37 9 67 1 117.712 5.841 0.010 0.046 0.300
N11 C21 #6 C31 69 37 37 0 121.551 4.773 0.032 -0.211 -0.555
C31 C21 #6 N11 37 37 69 0 121.551 4.773 0.022 -0.064 -0.244
N11 C21 #6 H21 69 37 5 0 113.431 1.793 0.032 0.056 0.391
H21 C21 #6 N11 5 37 69 0 113.431 1.793 -0.004 -0.006 0.273
C31 C21 #6 H21 37 37 5 0 125.018 4.447 0.022 0.061 0.250
H21 C21 #6 C31 5 37 37 0 125.018 4.447 -0.004 -0.014 0.279
C21 C31 #7 C41 37 37 37 0 119.588 -0.389 0.022 0.009 -0.411
C41 C31 #7 C21 37 37 37 0 119.588 -0.389 0.026 0.010 -0.411
C21 C31 #7 H31 37 37 5 0 119.225 -1.346 0.022 -0.018 0.250
H31 C31 #7 C21 5 37 37 0 119.225 -1.346 0.005 -0.004 0.279
C41 C31 #7 H31 37 37 5 0 121.187 0.616 0.026 0.010 0.250
H31 C31 #7 C41 5 37 37 0 121.187 0.616 0.005 0.002 0.279
N21 C41 #8 C31 67 37 37 2 119.284 4.304 0.045 0.144 0.300
C31 C41 #8 N21 37 37 67 2 119.284 4.304 0.026 0.083 0.300
N21 C41 #8 C51 67 37 37 2 121.284 6.304 0.045 0.211 0.300
C51 C41 #8 N21 37 37 67 2 121.284 6.304 0.026 0.121 0.300
C31 C41 #8 C51 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411
C51 C41 #8 C31 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411
C41 C51 #9 C61 37 37 37 0 119.359 -0.618 0.026 0.016 -0.411
C61 C51 #9 C41 37 37 37 0 119.359 -0.618 0.022 0.014 -0.411
C41 C51 #9 H51 37 37 5 0 121.886 1.315 0.026 0.021 0.250
H51 C51 #9 C41 5 37 37 0 121.886 1.315 0.003 0.003 0.279
C61 C51 #9 H51 37 37 5 0 118.754 -1.817 0.022 -0.026 0.250
H51 C51 #9 C61 5 37 37 0 118.754 -1.817 0.003 -0.004 0.279
N11 C61 #10 C51 69 37 37 0 121.723 4.945 0.033 -0.228 -0.555
C51 C61 #10 N11 37 37 69 0 121.723 4.945 0.022 -0.068 -0.244
N11 C61 #10 H61 69 37 5 0 113.257 1.619 0.033 0.053 0.391
H61 C61 #10 N11 5 37 69 0 113.257 1.619 -0.004 -0.005 0.273
C51 C61 #10 H61 37 37 5 0 125.020 4.449 0.022 0.063 0.250
H61 C61 #10 C51 5 37 37 0 125.020 4.449 -0.004 -0.013 0.279
N31 C71 #11 C81 9 37 37 1 120.370 -0.633 0.010 -0.005 0.300
C81 C71 #11 N31 37 37 9 1 120.370 -0.633 0.025 -0.012 0.300
N31 C71 #11 C121 9 37 37 1 120.369 -0.634 0.010 -0.005 0.300
C121 C71 #11 N31 37 37 9 1 120.369 -0.634 0.025 -0.012 0.300
C81 C71 #11 C121 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411
C121 C71 #11 C81 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411
C71 C81 #12 C91 37 37 37 0 120.435 0.458 0.025 -0.012 -0.411
C91 C81 #12 C71 37 37 37 0 120.435 0.458 0.022 -0.011 -0.411
C71 C81 #12 H81 37 37 5 0 120.037 -0.534 0.025 -0.008 0.250
H81 C81 #12 C71 5 37 37 0 120.037 -0.534 0.002 -0.001 0.279
C91 C81 #12 H81 37 37 5 0 119.527 -1.044 0.022 -0.015 0.250
H81 C81 #12 C91 5 37 37 0 119.527 -1.044 0.002 -0.002 0.279
C81 C91 #13 C101 37 37 37 0 119.968 -0.009 0.022 0.000 -0.411
C101 C91 #13 C81 37 37 37 0 119.968 -0.009 0.020 0.000 -0.411
C81 C91 #13 H91 37 37 5 0 119.998 -0.573 0.022 -0.008 0.250
H91 C91 #13 C81 5 37 37 0 119.998 -0.573 0.003 -0.001 0.279
C101 C91 #13 H91 37 37 5 0 120.035 -0.536 0.020 -0.007 0.250
H91 C91 #13 C101 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279
C91 C101 #14 C111 37 37 37 0 119.998 0.021 0.020 0.000 -0.411
C111 C101 #14 C91 37 37 37 0 119.998 0.021 0.020 0.000 -0.411
C91 C101 #14 H101 37 37 5 0 119.997 -0.574 0.020 -0.007 0.250
H101 C101 #14 C91 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279
C111 C101 #14 H101 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250
H101 C101 #14 C111 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279
C101 C111 #15 C121 37 37 37 0 119.969 -0.008 0.020 0.000 -0.411
C121 C111 #15 C101 37 37 37 0 119.969 -0.008 0.022 0.000 -0.411
C101 C111 #15 H111 37 37 5 0 120.031 -0.540 0.020 -0.007 0.250
H111 C111 #15 C101 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279
C121 C111 #15 H111 37 37 5 0 120.000 -0.571 0.022 -0.008 0.250
H111 C111 #15 C121 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279
C71 C121 #16 C111 37 37 37 0 120.437 0.460 0.025 -0.012 -0.411
C111 C121 #16 C71 37 37 37 0 120.437 0.460 0.022 -0.011 -0.411
C71 C121 #16 H121 37 37 5 0 120.035 -0.536 0.025 -0.008 0.250
H121 C121 #16 C71 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279
C111 C121 #16 H121 37 37 5 0 119.527 -1.044 0.022 -0.015 0.250
H121 C121 #16 C111 5 37 37 0 119.527 -1.044 0.003 -0.002 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0194
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O11 N11 C21 C61 #10 32 69 37 37 0.000 0.000 0.067
O11 N11 C61 C21 #6 32 69 37 37 0.000 0.000 0.067
C21 N11 C61 O11 #1 37 69 37 32 0.000 0.000 0.067
O21 N21 N31 C41 #8 32 67 9 37 0.000 0.000 0.070
O21 N21 C41 N31 #5 32 67 37 9 0.000 0.000 0.070
N31 N21 C41 O21 #2 9 67 37 32 0.000 0.000 0.070
N11 C21 C31 H21 #17 69 37 37 5 0.000 0.000 0.016
N11 C21 H21 C31 #7 69 37 5 37 0.000 0.000 0.016
C31 C21 H21 N11 #3 37 37 5 69 0.000 0.000 0.016
C21 C31 C41 H31 #18 37 37 37 5 0.000 0.000 0.015
C21 C31 H31 C41 #8 37 37 5 37 0.000 0.000 0.015
C41 C31 H31 C21 #6 37 37 5 37 0.000 0.000 0.015
N21 C41 C31 C51 #9 67 37 37 37 0.000 0.000 0.035
N21 C41 C51 C31 #7 67 37 37 37 0.000 0.000 0.035
C31 C41 C51 N21 #4 37 37 37 67 0.000 0.000 0.035
C41 C51 C61 H51 #19 37 37 37 5 0.000 0.000 0.015
C41 C51 H51 C61 #10 37 37 5 37 0.000 0.000 0.015
C61 C51 H51 C41 #8 37 37 5 37 0.000 0.000 0.015
N11 C61 C51 H61 #20 69 37 37 5 0.000 0.000 0.016
N11 C61 H61 C51 #9 69 37 5 37 0.000 0.000 0.016
C51 C61 H61 N11 #3 37 37 5 69 0.000 0.000 0.016
N31 C71 C81 C121 #16 9 37 37 37 2.813 0.006 0.035
N31 C71 C121 C81 #12 9 37 37 37 -2.813 0.006 0.035
C81 C71 C121 N31 #5 37 37 37 9 2.780 0.006 0.035
C71 C81 C91 H81 #21 37 37 37 5 0.303 0.000 0.015
C71 C81 H81 C91 #13 37 37 5 37 -0.302 0.000 0.015
C91 C81 H81 C71 #11 37 37 5 37 0.300 0.000 0.015
C81 C91 C101 H91 #22 37 37 37 5 0.067 0.000 0.015
C81 C91 H91 C101 #14 37 37 5 37 -0.067 0.000 0.015
C101 C91 H91 C81 #12 37 37 5 37 0.067 0.000 0.015
C91 C101 C111 H101 #23 37 37 37 5 0.000 0.000 0.015
C91 C101 H101 C111 #15 37 37 5 37 0.000 0.000 0.015
C111 C101 H101 C91 #13 37 37 5 37 0.000 0.000 0.015
C101 C111 C121 H111 #24 37 37 37 5 0.000 0.000 0.015
C101 C111 H111 C121 #16 37 37 5 37 0.000 0.000 0.015
C121 C111 H111 C101 #14 37 37 5 37 0.000 0.000 0.015
C71 C121 C111 H121 #25 37 37 37 5 -0.317 0.000 0.015
C71 C121 H121 C111 #15 37 37 5 37 0.316 0.000 0.015
C111 C121 H121 C71 #11 37 37 5 37 -0.314 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0183
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O11 N11 #3 C21 #6 C31 32 69 37 37 0 179.998 0.000 0.000 7.000 0.000
O11 N11 #3 C21 #6 H21 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000
O11 N11 #3 C61 #10 C51 32 69 37 37 0 -180.000 0.000 0.000 7.000 0.000
O11 N11 #3 C61 #10 H61 32 69 37 5 0 0.004 0.000 0.000 7.000 0.000
O21 N21 #4 N31 #5 C71 32 67 9 37 0 0.005 0.000 0.000 12.000 0.000
O21 N21 #4 C41 #8 C31 32 67 37 37 1 -0.003 0.000 0.000 1.800 0.000
O21 N21 #4 C41 #8 C51 32 67 37 37 1 179.996 0.000 0.000 1.800 0.000
N11 C21 #6 C31 #7 C41 69 37 37 37 0 0.001 0.000 0.000 7.000 0.000
N11 C21 #6 C31 #7 H31 69 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N11 C61 #10 C51 #9 C41 69 37 37 37 0 0.002 0.000 0.000 7.000 0.000
N11 C61 #10 C51 #9 H51 69 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
N21 N31 #5 C71 #11 C81 67 9 37 37 1 -91.630 1.799 0.000 1.800 0.000
N21 N31 #5 C71 #11 C121 67 9 37 37 1 91.631 1.799 0.000 1.800 0.000
N21 C41 #8 C31 #7 C21 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N21 C41 #8 C31 #7 H31 67 37 37 5 0 0.001 0.000 0.000 7.000 0.000
N21 C41 #8 C51 #9 C61 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000
N21 C41 #8 C51 #9 H51 67 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
N31 N21 #4 C41 #8 C31 9 67 37 37 1 -179.997 0.000 0.000 1.800 0.000
N31 N21 #4 C41 #8 C51 9 67 37 37 1 0.003 0.000 0.000 1.800 0.000
N31 C71 #11 C81 #12 C91 9 37 37 37 0 -178.027 0.008 0.000 7.000 0.000
N31 C71 #11 C81 #12 H81 9 37 37 5 0 2.323 0.012 0.000 7.000 0.000
N31 C71 #11 C121 #16 C111 9 37 37 37 0 178.034 0.008 0.000 7.000 0.000
N31 C71 #11 C121 #16 H121 9 37 37 5 0 -2.333 0.012 0.000 7.000 0.000
C21 N11 #3 C61 #10 C51 37 69 37 37 0 -0.001 0.000 0.000 7.000 0.000
C21 N11 #3 C61 #10 H61 37 69 37 5 0 -179.998 0.000 0.000 7.000 0.000
C21 C31 #7 C41 #8 C51 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C31 C21 #6 N11 #3 C61 37 37 69 37 0 0.000 0.000 0.000 7.000 0.000
C31 C41 #8 C51 #9 C61 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C31 C41 #8 C51 #9 H51 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C41 N21 #4 N31 #5 C71 37 67 9 37 0 179.998 0.000 0.000 12.000 0.000
C41 C31 #7 C21 #6 H21 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C41 C51 #9 C61 #10 H61 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C51 C41 #8 C31 #7 H31 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C61 N11 #3 C21 #6 H21 37 69 37 5 0 -179.998 0.000 0.000 7.000 0.000
C71 C81 #12 C91 #13 C101 37 37 37 37 0 0.542 0.001 0.000 7.000 0.000
C71 C81 #12 C91 #13 H91 37 37 37 5 0 -179.381 0.001 0.000 7.000 0.000
C71 C121 #16 C111 #15 C101 37 37 37 37 0 -0.556 0.001 0.000 7.000 0.000
C71 C121 #16 C111 #15 H111 37 37 37 5 0 179.383 0.001 0.000 7.000 0.000
C81 C71 #11 C121 #16 C111 37 37 37 37 0 1.257 0.003 0.000 7.000 0.000
C81 C71 #11 C121 #16 H121 37 37 37 5 0 -179.110 0.002 0.000 7.000 0.000
C81 C91 #13 C101 #14 C111 37 37 37 37 0 0.174 0.000 0.000 7.000 0.000
C81 C91 #13 C101 #14 H101 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C91 C81 #12 C71 #11 C121 37 37 37 37 0 -1.250 0.003 0.000 7.000 0.000
C91 C101 #14 C111 #15 C121 37 37 37 37 0 -0.168 0.000 0.000 7.000 0.000
C91 C101 #14 C111 #15 H111 37 37 37 5 0 179.894 0.000 0.000 7.000 0.000
C101 C91 #13 C81 #12 H81 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000
C101 C111 #15 C121 #16 H121 37 37 37 5 0 179.809 0.000 0.000 7.000 0.000
C111 C101 #14 C91 #13 H91 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000
C121 C71 #11 C81 #12 H81 37 37 37 5 0 179.100 0.002 0.000 7.000 0.000
C121 C111 #15 C101 #14 H101 37 37 37 5 0 179.840 0.000 0.000 7.000 0.000
H21 C21 #6 C31 #7 H31 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H51 C51 #9 C61 #10 H61 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H81 C81 #12 C91 #13 H91 5 37 37 5 0 0.271 0.000 0.000 7.000 0.000
H91 C91 #13 C101 #14 H101 5 37 37 5 0 0.090 0.000 0.000 7.000 0.000
H101 C101 #14 C111 #15 H111 5 37 37 5 0 -0.099 0.000 0.000 7.000 0.000
H111 C111 #15 C121 #16 H121 5 37 37 5 0 -0.252 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.6505
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
38.480 35.075 63.206 -28.131 -0.192 3.597
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N21 #4 N11 #3 4.286 -0.053 0.017 -0.070 37.962 3.840 0.072
C21 #6 O21 #2 4.167 -0.059 0.033 -0.091 3.016 3.955 0.064
C21 #6 N21 #4 3.761 -0.050 0.163 -0.213 -3.432 4.035 0.067
C31 #7 O11 #1 3.581 -0.023 0.223 -0.246 7.717 3.955 0.064
C31 #7 O21 #2 2.771 2.251 3.530 -1.279 8.381 3.955 0.064
C31 #7 N31 #5 3.603 -0.013 0.256 -0.269 3.948 4.015 0.066
C41 #8 O11 #1 4.077 -0.062 0.044 -0.105 1.690 3.955 0.064
C41 #8 N11 #3 2.811 2.501 3.887 -1.386 -1.392 4.035 0.067
C51 #9 O11 #1 3.583 -0.024 0.222 -0.245 7.713 3.955 0.064
C51 #9 O21 #2 3.645 -0.040 0.180 -0.219 6.400 3.955 0.064
C51 #9 N31 #5 2.759 2.856 4.349 -1.494 5.134 4.015 0.066
C51 #9 C21 #6 2.776 4.219 6.149 -1.931 0.800 4.193 0.068
C61 #10 N21 #4 3.776 -0.052 0.155 -0.207 -3.418 4.035 0.067
C61 #10 N31 #5 4.154 -0.063 0.043 -0.106 1.845 4.015 0.066
C61 #10 C31 #7 2.772 4.286 6.237 -1.951 0.801 4.193 0.068
C71 #11 O21 #2 2.678 3.220 4.812 -1.591 -10.345 3.955 0.064
C71 #11 C31 #7 4.773 -0.045 0.012 -0.058 -1.849 4.193 0.068
C71 #11 C41 #8 3.635 0.051 0.394 -0.344 -0.339 4.193 0.068
C71 #11 C51 #9 4.161 -0.068 0.075 -0.142 -2.117 4.193 0.068
C81 #12 O21 #2 3.360 0.102 0.473 -0.371 9.245 3.955 0.064
C81 #12 N21 #4 3.181 0.511 1.140 -0.629 -10.038 4.035 0.067
C81 #12 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068
C91 #13 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064
C91 #13 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067
C91 #13 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066
C101 #14 N31 #5 4.204 -0.062 0.037 -0.098 4.519 4.015 0.066
C101 #14 C71 #11 2.801 3.869 5.693 -1.824 -2.345 4.193 0.068
C111 #15 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064
C111 #15 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067
C111 #15 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066
C111 #15 C81 #12 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
C121 #16 O21 #2 3.361 0.102 0.473 -0.371 9.245 3.955 0.064
C121 #16 N21 #4 3.181 0.511 1.140 -0.629 -10.037 4.035 0.067
C121 #16 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068
C121 #16 C91 #13 2.789 4.047 5.925 -1.878 1.974 4.193 0.068
H21 #17 O11 #1 2.465 0.730 1.248 -0.519 -11.139 3.368 0.034
H21 #17 C41 #8 3.426 -0.008 0.087 -0.095 -0.301 3.793 0.025
H21 #17 C51 #9 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025
H21 #17 C61 #10 3.314 0.012 0.130 -0.118 -0.672 3.793 0.025
H31 #18 O21 #2 2.466 0.728 1.247 -0.518 -12.534 3.368 0.034
H31 #18 N11 #3 3.400 -0.029 0.048 -0.077 6.182 3.526 0.030
H31 #18 N21 #4 2.708 0.343 0.681 -0.337 11.758 3.526 0.030
H31 #18 C51 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H31 #18 C61 #10 3.860 -0.024 0.020 -0.044 -0.771 3.793 0.025
H31 #18 H21 #17 2.548 0.025 0.142 -0.117 2.157 2.970 0.022
H51 #19 N11 #3 3.399 -0.029 0.049 -0.077 6.185 3.526 0.030
H51 #19 N21 #4 2.760 0.258 0.556 -0.298 11.539 3.526 0.030
H51 #19 N31 #5 2.487 0.903 1.459 -0.556 -7.580 3.489 0.031
H51 #19 C21 #6 3.863 -0.024 0.019 -0.044 -0.770 3.793 0.025
H51 #19 C31 #7 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H51 #19 C71 #11 3.798 -0.025 0.024 -0.049 2.317 3.793 0.025
H61 #20 O11 #1 2.461 0.747 1.272 -0.525 -11.160 3.368 0.034
H61 #20 C21 #6 3.313 0.012 0.131 -0.119 -0.672 3.793 0.025
H61 #20 C31 #7 3.848 -0.024 0.020 -0.045 -1.917 3.793 0.025
H61 #20 C41 #8 3.425 -0.008 0.088 -0.096 -0.301 3.793 0.025
H61 #20 H51 #19 2.540 0.028 0.147 -0.119 2.163 2.970 0.022
H81 #21 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034
H81 #21 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030
H81 #21 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031
H81 #21 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H81 #21 C111 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H81 #21 C121 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H91 #22 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025
H91 #22 C111 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H91 #22 C121 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H91 #22 H81 #21 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H101 #23 C71 #11 3.889 -0.024 0.018 -0.042 2.264 3.793 0.025
H101 #23 C81 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H101 #23 C121 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H101 #23 H91 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H111 #24 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025
H111 #24 C81 #12 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H111 #24 C91 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H111 #24 H101 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H121 #25 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034
H121 #25 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030
H121 #25 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031
H121 #25 C81 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H121 #25 C91 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H121 #25 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H121 #25 H111 #24 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C) 981051408
New Structure Name/Conformational Index: COVHUQ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C3 #2 C=OS O3 #3 O=C S2 #4 S
S4 #5 S S5 #6 S H11 #7 HC H12 #8 HC
H13 #9 HC S4B #10 S C3B #11 C=OS O3B #12 O=C
S2B #13 S C1B #14 CR H11B #15 HC H12B #16 HC
H13B #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C3 #2 3 O3 #3 7 S2 #4 15
S4 #5 15 S5 #6 15 H11 #7 5 H12 #8 5
H13 #9 5 S4B #10 15 C3B #11 3 O3B #12 7
S2B #13 15 C1B #14 1 H11B #15 5 H12B #16 5
H13B #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C3 #2 0.000 O3 #3 0.000 S2 #4 0.000
S4 #5 0.000 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000
H13 #9 0.000 S4B #10 0.000 C3B #11 0.000 O3B #12 0.000
S2B #13 0.000 C1B #14 0.000 H11B #15 0.000 H12B #16 0.000
H13B #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.230 C3 #2 0.852 O3 #3 -0.570 S2 #4 -0.371
S4 #5 -0.141 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000
H13 #9 0.000 S4B #10 -0.141 C3B #11 0.852 O3B #12 -0.570
S2B #13 -0.371 C1B #14 0.230 H11B #15 0.000 H12B #16 0.000
H13B #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -34.84356
Bond Stretching 0.12313
Angle Bending 1.25462
Out-of-Plane Bending 0.00180
Stretch-Bend -0.02478
Bond Torsion
Rotatable Bonds -16.91020
Ring Bonds 0.00000
Total Torsion -16.91020
Nonbonded
vdW Repulsion 13.67309
vdW Attraction -9.63805
Net vdW 4.03504
Electrostatic -23.32317
RMS gradient = 3.65E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 S2 #4 1 15 0 1.805 1.805 0.000 0.000 2.893
C1 #1 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #1 H12 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #1 H13 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #2 O3 #3 3 7 0 1.223 1.222 0.001 0.001 12.950
C3 #2 S2 #4 3 15 0 1.758 1.748 0.010 0.026 3.536
C3 #2 S4 #5 3 15 0 1.759 1.748 0.011 0.031 3.536
S4 #5 S5 #6 15 15 0 2.054 2.050 0.004 0.004 2.531
S5 #6 S4B #10 15 15 0 2.054 2.050 0.004 0.004 2.531
S4B #10 C3B #11 15 3 0 1.759 1.748 0.011 0.030 3.536
C3B #11 O3B #12 3 7 0 1.223 1.222 0.001 0.001 12.950
C3B #11 S2B #13 3 15 0 1.758 1.748 0.010 0.026 3.536
S2B #13 C1B #14 15 1 0 1.805 1.805 0.000 0.000 2.893
C1B #14 H11B #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C1B #14 H12B #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1B #14 H13B #17 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.1231
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 C1 #1 H11 15 1 5 0 109.187 109.609 -0.422 0.002 0.576
S2 C1 #1 H12 15 1 5 0 110.658 109.609 1.049 0.014 0.576
S2 C1 #1 H13 15 1 5 0 110.662 109.609 1.053 0.014 0.576
H11 C1 #1 H12 5 1 5 0 108.382 108.836 -0.454 0.002 0.516
H11 C1 #1 H13 5 1 5 0 108.374 108.836 -0.462 0.002 0.516
H12 C1 #1 H13 5 1 5 0 109.515 108.836 0.679 0.005 0.516
O3 C3 #2 S2 7 3 15 0 122.493 123.313 -0.820 0.016 1.101
O3 C3 #2 S4 7 3 15 0 124.139 123.313 0.826 0.016 1.101
S2 C3 #2 S4 15 3 15 0 113.367 115.620 -2.253 0.125 1.109
C1 S2 #4 C3 1 15 3 0 99.236 97.326 1.910 0.105 1.325
C3 S4 #5 S5 3 15 15 0 102.684 99.399 3.285 0.324 1.403
S4 S5 #6 S4B 15 15 15 0 105.079 104.893 0.186 0.001 1.413
S5 S4B #10 C3B 15 15 3 0 102.684 99.399 3.285 0.324 1.403
S4B C3B #11 O3B 15 3 7 0 124.140 123.313 0.827 0.016 1.101
S4B C3B #11 S2B 15 3 15 0 113.369 115.620 -2.251 0.125 1.109
O3B C3B #11 S2B 7 3 15 0 122.490 123.313 -0.823 0.016 1.101
C3B S2B #13 C1B 3 15 1 0 99.239 97.326 1.913 0.105 1.325
S2B C1B #14 H11B 15 1 5 0 109.191 109.609 -0.418 0.002 0.576
S2B C1B #14 H12B 15 1 5 0 110.652 109.609 1.043 0.014 0.576
S2B C1B #14 H13B 15 1 5 0 110.658 109.609 1.049 0.014 0.576
H11B C1B #14 H12B 5 1 5 0 108.380 108.836 -0.456 0.002 0.516
H11B C1B #14 H13B 5 1 5 0 108.379 108.836 -0.457 0.002 0.516
H12B C1B #14 H13B 5 1 5 0 109.518 108.836 0.682 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 1.2546
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 C1 #1 H11 15 1 5 0 109.187 -0.422 0.000 0.000 0.255
H11 C1 #1 S2 5 1 15 0 109.187 -0.422 0.000 0.000 0.018
S2 C1 #1 H12 15 1 5 0 110.658 1.049 0.000 0.000 0.255
H12 C1 #1 S2 5 1 15 0 110.658 1.049 0.000 0.000 0.018
S2 C1 #1 H13 15 1 5 0 110.662 1.053 0.000 0.000 0.255
H13 C1 #1 S2 5 1 15 0 110.662 1.053 0.000 0.000 0.018
H11 C1 #1 H12 5 1 5 0 108.382 -0.454 0.000 0.000 0.115
H12 C1 #1 H11 5 1 5 0 108.382 -0.454 0.000 0.000 0.115
H11 C1 #1 H13 5 1 5 0 108.374 -0.462 0.000 0.000 0.115
H13 C1 #1 H11 5 1 5 0 108.374 -0.462 0.000 0.000 0.115
H12 C1 #1 H13 5 1 5 0 109.515 0.679 0.000 0.000 0.115
H13 C1 #1 H12 5 1 5 0 109.515 0.679 0.000 0.000 0.115
O3 C3 #2 S2 7 3 15 0 122.493 -0.820 0.001 -0.001 0.300
S2 C3 #2 O3 15 3 7 0 122.493 -0.820 0.010 -0.011 0.500
O3 C3 #2 S4 7 3 15 0 124.139 0.826 0.001 0.001 0.300
S4 C3 #2 O3 15 3 7 0 124.139 0.826 0.011 0.012 0.500
S2 C3 #2 S4 15 3 15 0 113.367 -2.253 0.010 -0.029 0.500
S4 C3 #2 S2 15 3 15 0 113.367 -2.253 0.011 -0.031 0.500
C1 S2 #4 C3 1 15 3 0 99.236 1.910 0.000 0.000 0.300
C3 S2 #4 C1 3 15 1 0 99.236 1.910 0.010 0.015 0.300
C3 S4 #5 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250
S5 S4 #5 C3 15 15 3 0 102.684 3.285 0.004 0.009 0.250
S4 S5 #6 S4B 15 15 15 0 105.079 0.186 0.004 0.001 0.250
S4B S5 #6 S4 15 15 15 0 105.079 0.186 0.004 0.001 0.250
S5 S4B #10 C3B 15 15 3 0 102.684 3.285 0.004 0.009 0.250
C3B S4B #10 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250
S4B C3B #11 O3B 15 3 7 0 124.140 0.827 0.011 0.011 0.500
O3B C3B #11 S4B 7 3 15 0 124.140 0.827 0.001 0.001 0.300
S4B C3B #11 S2B 15 3 15 0 113.369 -2.251 0.011 -0.031 0.500
S2B C3B #11 S4B 15 3 15 0 113.369 -2.251 0.010 -0.029 0.500
O3B C3B #11 S2B 7 3 15 0 122.490 -0.823 0.001 -0.001 0.300
S2B C3B #11 O3B 15 3 7 0 122.490 -0.823 0.010 -0.011 0.500
C3B S2B #13 C1B 3 15 1 0 99.239 1.913 0.010 0.015 0.300
C1B S2B #13 C3B 1 15 3 0 99.239 1.913 0.000 0.000 0.300
S2B C1B #14 H11B 15 1 5 0 109.191 -0.418 0.000 0.000 0.255
H11B C1B #14 S2B 5 1 15 0 109.191 -0.418 0.000 0.000 0.018
S2B C1B #14 H12B 15 1 5 0 110.652 1.043 0.000 0.000 0.255
H12B C1B #14 S2B 5 1 15 0 110.652 1.043 0.001 0.000 0.018
S2B C1B #14 H13B 15 1 5 0 110.658 1.049 0.000 0.000 0.255
H13B C1B #14 S2B 5 1 15 0 110.658 1.049 0.000 0.000 0.018
H11B C1B #14 H12B 5 1 5 0 108.380 -0.456 0.000 0.000 0.115
H12B C1B #14 H11B 5 1 5 0 108.380 -0.456 0.001 0.000 0.115
H11B C1B #14 H13B 5 1 5 0 108.379 -0.457 0.000 0.000 0.115
H13B C1B #14 H11B 5 1 5 0 108.379 -0.457 0.000 0.000 0.115
H12B C1B #14 H13B 5 1 5 0 109.518 0.682 0.001 0.000 0.115
H13B C1B #14 H12B 5 1 5 0 109.518 0.682 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0248
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C3 S2 S4 #5 7 3 15 15 -0.332 0.000 0.130
O3 C3 S4 S2 #4 7 3 15 15 0.339 0.000 0.130
S2 C3 S4 O3 #3 15 3 15 7 -0.305 0.000 0.130
S4B C3B O3B S2B #13 15 3 7 15 -0.336 0.000 0.130
S4B C3B S2B O3B #12 15 3 15 7 0.303 0.000 0.130
O3B C3B S2B S4B #10 7 3 15 15 -0.330 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0018
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 S2 #4 C3 #2 O3 1 15 3 7 0 -0.203 0.000 0.000 1.423 0.000
C1 S2 #4 C3 #2 S4 1 15 3 15 0 -179.841 0.000 0.000 1.423 0.000
C3 S2 #4 C1 #1 H11 3 15 1 5 0 -179.960 0.000 0.000 0.000 0.400
C3 S2 #4 C1 #1 H12 3 15 1 5 0 -60.748 0.000 0.000 0.000 0.400
C3 S2 #4 C1 #1 H13 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400
C3 S4 #5 S5 #6 S4B 3 15 15 15 0 85.761 -8.616 -1.400 -8.300 1.000
O3 C3 #2 S4 #5 S5 7 3 15 15 0 13.942 0.083 0.000 1.423 0.000
S2 C3 #2 S4 #5 S5 15 3 15 15 0 -166.427 0.078 0.000 1.423 0.000
S4 S5 #6 S4B #10 C3B 15 15 15 3 0 85.768 -8.616 -1.400 -8.300 1.000
S5 S4B #10 C3B #11 O3B 15 15 3 7 0 13.936 0.083 0.000 1.423 0.000
S5 S4B #10 C3B #11 S2B 15 15 3 15 0 -166.430 0.078 0.000 1.423 0.000
S4B C3B #11 S2B #13 C1B 15 3 15 1 0 -179.843 0.000 0.000 1.423 0.000
C3B S2B #13 C1B #14 H11B 3 15 1 5 0 -179.954 0.000 0.000 0.000 0.400
C3B S2B #13 C1B #14 H12B 3 15 1 5 0 -60.745 0.000 0.000 0.000 0.400
C3B S2B #13 C1B #14 H13B 3 15 1 5 0 60.834 0.000 0.000 0.000 0.400
O3B C3B #11 S2B #13 C1B 7 3 15 1 0 -0.202 0.000 0.000 1.423 0.000
TOTAL TORSION STRAIN ENERGY = -16.9102
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-36.198 4.035 13.673 -9.638 -23.323 -16.910
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 C1 #1 2.807 1.052 1.915 -0.864 -11.429 3.747 0.067
S4 #5 C1 #1 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128
S5 #6 O3 #3 3.081 1.398 2.700 -1.302 0.000 4.040 0.113
S5 #6 S2 #4 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268
H11 #7 C3 #2 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027
H12 #8 C3 #2 2.905 0.165 0.399 -0.234 0.000 3.633 0.027
H12 #8 O3 #3 2.727 0.101 0.341 -0.240 0.000 3.280 0.036
H13 #9 C3 #2 2.906 0.164 0.398 -0.234 0.000 3.633 0.027
H13 #9 O3 #3 2.726 0.102 0.342 -0.241 0.000 3.280 0.036
S4B #10 C3 #2 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129
S4B #10 O3 #3 3.958 -0.111 0.146 -0.258 6.660 4.040 0.113
S4B #10 S2 #4 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268
C3B #11 S4 #5 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129
O3B #12 S4 #5 3.958 -0.111 0.146 -0.258 6.659 4.040 0.113
O3B #12 S5 #6 3.081 1.398 2.700 -1.302 0.000 4.040 0.113
S2B #13 S4 #5 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268
S2B #13 S5 #6 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268
C1B #14 S4B #10 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128
C1B #14 O3B #12 2.807 1.052 1.915 -0.863 -11.428 3.747 0.067
H11B #15 C3B #11 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027
H12B #16 C3B #11 2.905 0.165 0.399 -0.234 0.000 3.633 0.027
H12B #16 O3B #12 2.727 0.101 0.341 -0.240 0.000 3.280 0.036
H13B #17 C3B #11 2.906 0.164 0.398 -0.234 0.000 3.633 0.027
H13B #17 O3B #12 2.726 0.102 0.342 -0.241 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K) 981051408
New Structure Name/Conformational Index: COVMAB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N2 #1 N=C C1 #2 C=N C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR H11 #7 HC H41 #8 HC
H42 #9 HC H43 #10 HC H51 #11 HC H52 #12 HC
H53 #13 HC H61 #14 HC H62 #15 HC H63 #16 HC
C1B #17 C=N N2B #18 N=C H11B #19 HC C3B #20 CR
C4B #21 CR C5B #22 CR C6B #23 CR H41B #24 HC
H42B #25 HC H43B #26 HC H51B #27 HC H52B #28 HC
H53B #29 HC H61B #30 HC H62B #31 HC H63B #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N2 #1 9 C1 #2 3 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 H11 #7 5 H41 #8 5
H42 #9 5 H43 #10 5 H51 #11 5 H52 #12 5
H53 #13 5 H61 #14 5 H62 #15 5 H63 #16 5
C1B #17 3 N2B #18 9 H11B #19 5 C3B #20 1
C4B #21 1 C5B #22 1 C6B #23 1 H41B #24 5
H42B #25 5 H43B #26 5 H51B #27 5 H52B #28 5
H53B #29 5 H61B #30 5 H62B #31 5 H63B #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N2 #1 0.000 C1 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H11 #7 0.000 H41 #8 0.000
H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000
H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000
C1B #17 0.000 N2B #18 0.000 H11B #19 0.000 C3B #20 0.000
C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000
H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000
H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N2 #1 -0.696 C1 #2 0.390 C3 #3 0.246 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 H11 #7 0.060 H41 #8 0.000
H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000
H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000
C1B #17 0.390 N2B #18 -0.696 H11B #19 0.060 C3B #20 0.246
C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000
H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000
H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.88680
Bond Stretching 1.59302
Angle Bending 7.93579
Out-of-Plane Bending 0.00000
Stretch-Bend 0.27350
Bond Torsion
Rotatable Bonds 3.42977
Ring Bonds 0.00000
Total Torsion 3.42977
Nonbonded
vdW Repulsion 44.23420
vdW Attraction -25.91290
Net vdW 18.32130
Electrostatic 23.33342
RMS gradient = 2.90E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N2 #1 C1 #2 9 3 0 1.283 1.290 -0.007 0.040 10.077
N2 #1 C3 #3 9 1 0 1.475 1.458 0.017 0.097 4.763
C1 #2 H11 #7 3 5 0 1.102 1.101 0.001 0.000 4.650
C1 #2 C1B #17 3 3 1 1.494 1.489 0.005 0.007 4.418
C3 #3 C4 #4 1 1 0 1.534 1.508 0.026 0.191 4.258
C3 #3 C5 #5 1 1 0 1.534 1.508 0.026 0.191 4.258
C3 #3 C6 #6 1 1 0 1.537 1.508 0.029 0.249 4.258
C4 #4 H41 #8 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H42 #9 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #4 H43 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H51 #11 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H52 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #5 H53 #13 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #6 H62 #15 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #6 H63 #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C1B #17 N2B #18 3 9 0 1.283 1.290 -0.007 0.041 10.077
C1B #17 H11B #19 3 5 0 1.102 1.101 0.001 0.000 4.650
N2B #18 C3B #20 9 1 0 1.475 1.458 0.017 0.097 4.763
C3B #20 C4B #21 1 1 0 1.534 1.508 0.026 0.191 4.258
C3B #20 C5B #22 1 1 0 1.534 1.508 0.026 0.191 4.258
C3B #20 C6B #23 1 1 0 1.537 1.508 0.029 0.249 4.258
C4B #21 H41B #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C4B #21 H42B #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C4B #21 H43B #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C5B #22 H51B #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C5B #22 H52B #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C5B #22 H53B #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C6B #23 H61B #30 1 5 0 1.096 1.093 0.003 0.002 4.766
C6B #23 H62B #31 1 5 0 1.096 1.093 0.003 0.004 4.766
C6B #23 H63B #32 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 1.5930
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N2 #1 C3 3 9 1 0 117.960 106.409 11.551 2.361 0.878
N2 C1 #2 H11 9 3 5 0 126.120 119.491 6.629 0.572 0.623
N2 C1 #2 C1B 9 3 3 1 118.628 115.704 2.924 0.193 1.050
H11 C1 #2 C1B 5 3 3 1 115.253 113.762 1.491 0.045 0.943
N2 C3 #3 C4 9 1 1 0 110.837 108.194 2.643 0.171 1.136
N2 C3 #3 C5 9 1 1 0 110.841 108.194 2.647 0.171 1.136
N2 C3 #3 C6 9 1 1 0 105.981 108.194 -2.213 0.124 1.136
C4 C3 #3 C5 1 1 1 0 111.334 109.608 1.726 0.055 0.851
C4 C3 #3 C6 1 1 1 0 108.832 109.608 -0.776 0.011 0.851
C5 C3 #3 C6 1 1 1 0 108.833 109.608 -0.775 0.011 0.851
C3 C4 #4 H41 1 1 5 0 111.868 110.549 1.319 0.024 0.636
C3 C4 #4 H42 1 1 5 0 111.073 110.549 0.524 0.004 0.636
C3 C4 #4 H43 1 1 5 0 111.074 110.549 0.525 0.004 0.636
H41 C4 #4 H42 5 1 5 0 107.328 108.836 -1.508 0.026 0.516
H41 C4 #4 H43 5 1 5 0 107.340 108.836 -1.496 0.026 0.516
H42 C4 #4 H43 5 1 5 0 107.958 108.836 -0.878 0.009 0.516
C3 C5 #5 H51 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C3 C5 #5 H52 1 1 5 0 111.863 110.549 1.314 0.024 0.636
C3 C5 #5 H53 1 1 5 0 111.073 110.549 0.524 0.004 0.636
H51 C5 #5 H52 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H51 C5 #5 H53 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H52 C5 #5 H53 5 1 5 0 107.327 108.836 -1.509 0.026 0.516
C3 C6 #6 H61 1 1 5 0 111.421 110.549 0.872 0.011 0.636
C3 C6 #6 H62 1 1 5 0 111.093 110.549 0.544 0.004 0.636
C3 C6 #6 H63 1 1 5 0 111.096 110.549 0.547 0.004 0.636
H61 C6 #6 H62 5 1 5 0 107.942 108.836 -0.894 0.009 0.516
H61 C6 #6 H63 5 1 5 0 107.948 108.836 -0.888 0.009 0.516
H62 C6 #6 H63 5 1 5 0 107.161 108.836 -1.675 0.032 0.516
C1 C1B #17 N2B 3 3 9 1 118.627 115.704 2.923 0.193 1.050
C1 C1B #17 H11B 3 3 5 1 115.253 113.762 1.491 0.045 0.943
N2B C1B #17 H11B 9 3 5 0 126.120 119.491 6.629 0.572 0.623
C1B N2B #18 C3B 3 9 1 0 117.961 106.409 11.552 2.362 0.878
N2B C3B #20 C4B 9 1 1 0 110.839 108.194 2.645 0.171 1.136
N2B C3B #20 C5B 9 1 1 0 110.838 108.194 2.644 0.171 1.136
N2B C3B #20 C6B 9 1 1 0 105.982 108.194 -2.212 0.124 1.136
C4B C3B #20 C5B 1 1 1 0 111.334 109.608 1.726 0.055 0.851
C4B C3B #20 C6B 1 1 1 0 108.835 109.608 -0.773 0.011 0.851
C5B C3B #20 C6B 1 1 1 0 108.831 109.608 -0.777 0.011 0.851
C3B C4B #21 H41B 1 1 5 0 111.863 110.549 1.314 0.024 0.636
C3B C4B #21 H42B 1 1 5 0 111.073 110.549 0.524 0.004 0.636
C3B C4B #21 H43B 1 1 5 0 111.074 110.549 0.525 0.004 0.636
H41B C4B #21 H42B 5 1 5 0 107.329 108.836 -1.507 0.026 0.516
H41B C4B #21 H43B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H42B C4B #21 H43B 5 1 5 0 107.958 108.836 -0.878 0.009 0.516
C3B C5B #22 H51B 1 1 5 0 111.075 110.549 0.526 0.004 0.636
C3B C5B #22 H52B 1 1 5 0 111.863 110.549 1.314 0.024 0.636
C3B C5B #22 H53B 1 1 5 0 111.078 110.549 0.529 0.004 0.636
H51B C5B #22 H52B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516
H51B C5B #22 H53B 5 1 5 0 107.956 108.836 -0.880 0.009 0.516
H52B C5B #22 H53B 5 1 5 0 107.325 108.836 -1.511 0.026 0.516
C3B C6B #23 H61B 1 1 5 0 111.422 110.549 0.873 0.011 0.636
C3B C6B #23 H62B 1 1 5 0 111.100 110.549 0.551 0.004 0.636
C3B C6B #23 H63B 1 1 5 0 111.096 110.549 0.547 0.004 0.636
H61B C6B #23 H62B 5 1 5 0 107.942 108.836 -0.894 0.009 0.516
H61B C6B #23 H63B 5 1 5 0 107.940 108.836 -0.896 0.009 0.516
H62B C6B #23 H63B 5 1 5 0 107.160 108.836 -1.676 0.032 0.516
TOTAL ANGLE STRAIN ENERGY = 7.9358
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N2 #1 C3 3 9 1 0 117.960 11.551 -0.007 -0.124 0.580
C3 N2 #1 C1 1 9 3 0 117.960 11.551 0.017 0.161 0.326
N2 C1 #2 H11 9 3 5 0 126.120 6.629 -0.007 -0.082 0.669
H11 C1 #2 N2 5 3 9 0 126.120 6.629 0.001 0.001 0.037
N2 C1 #2 C1B 9 3 3 1 118.628 2.924 -0.007 -0.016 0.300
C1B C1 #2 N2 3 3 9 1 118.628 2.924 0.005 0.011 0.300
H11 C1 #2 C1B 5 3 3 1 115.253 1.491 0.001 0.000 0.133
C1B C1 #2 H11 3 3 5 1 115.253 1.491 0.005 0.004 0.251
N2 C3 #3 C4 9 1 1 0 110.837 2.643 0.017 0.034 0.300
C4 C3 #3 N2 1 1 9 0 110.837 2.643 0.026 0.051 0.300
N2 C3 #3 C5 9 1 1 0 110.841 2.647 0.017 0.034 0.300
C5 C3 #3 N2 1 1 9 0 110.841 2.647 0.026 0.051 0.300
N2 C3 #3 C6 9 1 1 0 105.981 -2.213 0.017 -0.028 0.300
C6 C3 #3 N2 1 1 9 0 105.981 -2.213 0.029 -0.049 0.300
C4 C3 #3 C5 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C5 C3 #3 C4 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C4 C3 #3 C6 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206
C6 C3 #3 C4 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206
C5 C3 #3 C6 1 1 1 0 108.833 -0.775 0.026 -0.010 0.206
C6 C3 #3 C5 1 1 1 0 108.833 -0.775 0.029 -0.012 0.206
C3 C4 #4 H41 1 1 5 0 111.868 1.319 0.026 0.019 0.227
H41 C4 #4 C3 5 1 1 0 111.868 1.319 0.002 0.000 0.070
C3 C4 #4 H42 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H42 C4 #4 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070
C3 C4 #4 H43 1 1 5 0 111.074 0.525 0.026 0.008 0.227
H43 C4 #4 C3 5 1 1 0 111.074 0.525 0.003 0.000 0.070
H41 C4 #4 H42 5 1 5 0 107.328 -1.508 0.002 -0.001 0.115
H42 C4 #4 H41 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115
H41 C4 #4 H43 5 1 5 0 107.340 -1.496 0.002 -0.001 0.115
H43 C4 #4 H41 5 1 5 0 107.340 -1.496 0.003 -0.001 0.115
H42 C4 #4 H43 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
H43 C4 #4 H42 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
C3 C5 #5 H51 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H51 C5 #5 C3 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C3 C5 #5 H52 1 1 5 0 111.863 1.314 0.026 0.019 0.227
H52 C5 #5 C3 5 1 1 0 111.863 1.314 0.002 0.000 0.070
C3 C5 #5 H53 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H53 C5 #5 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070
H51 C5 #5 H52 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H51 C5 #5 H53 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H53 C5 #5 H51 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H52 C5 #5 H53 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115
H53 C5 #5 H52 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115
C3 C6 #6 H61 1 1 5 0 111.421 0.872 0.029 0.015 0.227
H61 C6 #6 C3 5 1 1 0 111.421 0.872 0.003 0.000 0.070
C3 C6 #6 H62 1 1 5 0 111.093 0.544 0.029 0.009 0.227
H62 C6 #6 C3 5 1 1 0 111.093 0.544 0.003 0.000 0.070
C3 C6 #6 H63 1 1 5 0 111.096 0.547 0.029 0.009 0.227
H63 C6 #6 C3 5 1 1 0 111.096 0.547 0.003 0.000 0.070
H61 C6 #6 H62 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H61 C6 #6 H63 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H63 C6 #6 H61 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115
H62 C6 #6 H63 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115
H63 C6 #6 H62 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115
C1 C1B #17 N2B 3 3 9 1 118.627 2.923 0.005 0.011 0.300
N2B C1B #17 C1 9 3 3 1 118.627 2.923 -0.007 -0.016 0.300
C1 C1B #17 H11B 3 3 5 1 115.253 1.491 0.005 0.004 0.251
H11B C1B #17 C1 5 3 3 1 115.253 1.491 0.001 0.000 0.133
N2B C1B #17 H11B 9 3 5 0 126.120 6.629 -0.007 -0.083 0.669
H11B C1B #17 N2B 5 3 9 0 126.120 6.629 0.001 0.001 0.037
C1B N2B #18 C3B 3 9 1 0 117.961 11.552 -0.007 -0.125 0.580
C3B N2B #18 C1B 1 9 3 0 117.961 11.552 0.017 0.162 0.326
N2B C3B #20 C4B 9 1 1 0 110.839 2.645 0.017 0.034 0.300
C4B C3B #20 N2B 1 1 9 0 110.839 2.645 0.026 0.051 0.300
N2B C3B #20 C5B 9 1 1 0 110.838 2.644 0.017 0.034 0.300
C5B C3B #20 N2B 1 1 9 0 110.838 2.644 0.026 0.051 0.300
N2B C3B #20 C6B 9 1 1 0 105.982 -2.212 0.017 -0.029 0.300
C6B C3B #20 N2B 1 1 9 0 105.982 -2.212 0.029 -0.049 0.300
C4B C3B #20 C5B 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C5B C3B #20 C4B 1 1 1 0 111.334 1.726 0.026 0.023 0.206
C4B C3B #20 C6B 1 1 1 0 108.835 -0.773 0.026 -0.010 0.206
C6B C3B #20 C4B 1 1 1 0 108.835 -0.773 0.029 -0.012 0.206
C5B C3B #20 C6B 1 1 1 0 108.831 -0.777 0.026 -0.010 0.206
C6B C3B #20 C5B 1 1 1 0 108.831 -0.777 0.029 -0.012 0.206
C3B C4B #21 H41B 1 1 5 0 111.863 1.314 0.026 0.019 0.227
H41B C4B #21 C3B 5 1 1 0 111.863 1.314 0.002 0.000 0.070
C3B C4B #21 H42B 1 1 5 0 111.073 0.524 0.026 0.008 0.227
H42B C4B #21 C3B 5 1 1 0 111.073 0.524 0.003 0.000 0.070
C3B C4B #21 H43B 1 1 5 0 111.074 0.525 0.026 0.008 0.227
H43B C4B #21 C3B 5 1 1 0 111.074 0.525 0.003 0.000 0.070
H41B C4B #21 H42B 5 1 5 0 107.329 -1.507 0.002 -0.001 0.115
H42B C4B #21 H41B 5 1 5 0 107.329 -1.507 0.003 -0.001 0.115
H41B C4B #21 H43B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H43B C4B #21 H41B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H42B C4B #21 H43B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
H43B C4B #21 H42B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115
C3B C5B #22 H51B 1 1 5 0 111.075 0.526 0.026 0.008 0.227
H51B C5B #22 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070
C3B C5B #22 H52B 1 1 5 0 111.863 1.314 0.026 0.019 0.227
H52B C5B #22 C3B 5 1 1 0 111.863 1.314 0.002 0.000 0.070
C3B C5B #22 H53B 1 1 5 0 111.078 0.529 0.026 0.008 0.227
H53B C5B #22 C3B 5 1 1 0 111.078 0.529 0.003 0.000 0.070
H51B C5B #22 H52B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115
H52B C5B #22 H51B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115
H51B C5B #22 H53B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115
H53B C5B #22 H51B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115
H52B C5B #22 H53B 5 1 5 0 107.325 -1.511 0.002 -0.001 0.115
H53B C5B #22 H52B 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115
C3B C6B #23 H61B 1 1 5 0 111.422 0.873 0.029 0.015 0.227
H61B C6B #23 C3B 5 1 1 0 111.422 0.873 0.003 0.000 0.070
C3B C6B #23 H62B 1 1 5 0 111.100 0.551 0.029 0.009 0.227
H62B C6B #23 C3B 5 1 1 0 111.100 0.551 0.003 0.000 0.070
C3B C6B #23 H63B 1 1 5 0 111.096 0.547 0.029 0.009 0.227
H63B C6B #23 C3B 5 1 1 0 111.096 0.547 0.003 0.000 0.070
H61B C6B #23 H62B 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H62B C6B #23 H61B 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115
H61B C6B #23 H63B 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115
H63B C6B #23 H61B 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115
H62B C6B #23 H63B 5 1 5 0 107.160 -1.676 0.003 -0.002 0.115
H63B C6B #23 H62B 5 1 5 0 107.160 -1.676 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2735
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C1 H11 C1B #17 9 3 5 3 0.000 0.000 0.130
N2 C1 C1B H11 #7 9 3 3 5 0.000 0.000 0.130
H11 C1 C1B N2 #1 5 3 3 9 0.000 0.000 0.130
C1 C1B N2B H11B #19 3 3 9 5 0.000 0.000 0.130
C1 C1B H11B N2B #18 3 3 5 9 0.000 0.000 0.130
N2B C1B H11B C1 #2 9 3 5 3 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N2 C1 #2 C1B #17 N2B 9 3 3 9 1 179.996 0.000 0.000 0.600 0.000
N2 C1 #2 C1B #17 H11B 9 3 3 5 1 0.003 0.000 0.000 0.600 0.000
N2 C3 #3 C4 #4 H41 9 1 1 5 0 -66.487 0.009 0.000 0.000 0.300
N2 C3 #3 C4 #4 H42 9 1 1 5 0 173.607 0.008 0.000 0.000 0.300
N2 C3 #3 C4 #4 H43 9 1 1 5 0 53.436 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H51 9 1 1 5 0 -53.439 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H52 9 1 1 5 0 66.485 0.009 0.000 0.000 0.300
N2 C3 #3 C5 #5 H53 9 1 1 5 0 -173.612 0.008 0.000 0.000 0.300
N2 C3 #3 C6 #6 H61 9 1 1 5 0 -180.000 0.000 0.000 0.000 0.300
N2 C3 #3 C6 #6 H62 9 1 1 5 0 59.603 0.000 0.000 0.000 0.300
N2 C3 #3 C6 #6 H63 9 1 1 5 0 -59.592 0.000 0.000 0.000 0.300
C1 N2 #1 C3 #3 C4 3 9 1 1 0 62.079 0.000 0.000 0.000 0.000
C1 N2 #1 C3 #3 C5 3 9 1 1 0 -62.074 0.000 0.000 0.000 0.000
C1 N2 #1 C3 #3 C6 3 9 1 1 0 -179.999 0.000 0.000 0.000 0.000
C1 C1B #17 N2B #18 C3B 3 3 9 1 0 -180.000 0.000 0.000 16.000 0.000
C3 N2 #1 C1 #2 H11 1 9 3 5 0 0.000 1.581 0.687 16.152 0.894
C3 N2 #1 C1 #2 C1B 1 9 3 3 0 179.996 0.000 0.000 16.000 0.000
C4 C3 #3 C5 #5 H51 1 1 1 5 0 -177.308 0.000 0.639 -0.630 0.264
C4 C3 #3 C5 #5 H52 1 1 1 5 0 -57.385 0.046 0.639 -0.630 0.264
C4 C3 #3 C5 #5 H53 1 1 1 5 0 62.518 -0.028 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H61 1 1 1 5 0 -60.750 -0.004 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H62 1 1 1 5 0 178.852 0.000 0.639 -0.630 0.264
C4 C3 #3 C6 #6 H63 1 1 1 5 0 59.658 0.012 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H41 1 1 1 5 0 57.385 0.046 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H42 1 1 1 5 0 -62.521 -0.028 0.639 -0.630 0.264
C5 C3 #3 C4 #4 H43 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H61 1 1 1 5 0 60.746 -0.004 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H62 1 1 1 5 0 -59.652 0.012 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H63 1 1 1 5 0 -178.846 0.000 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H41 1 1 1 5 0 177.342 0.000 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H42 1 1 1 5 0 57.436 0.045 0.639 -0.630 0.264
C6 C3 #3 C4 #4 H43 1 1 1 5 0 -62.735 -0.031 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H51 1 1 1 5 0 62.735 -0.031 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H52 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H53 1 1 1 5 0 -57.438 0.045 0.639 -0.630 0.264
H11 C1 #2 C1B #17 N2B 5 3 3 9 1 -0.007 0.000 0.000 0.600 0.000
H11 C1 #2 C1B #17 H11B 5 3 3 5 1 180.000 0.000 0.000 0.600 0.000
C1B N2B #18 C3B #20 C4B 3 9 1 1 0 -62.073 0.000 0.000 0.000 0.000
C1B N2B #18 C3B #20 C5B 3 9 1 1 0 62.079 0.000 0.000 0.000 0.000
C1B N2B #18 C3B #20 C6B 3 9 1 1 0 -179.999 0.000 0.000 0.000 0.000
N2B C3B #20 C4B #21 H41B 9 1 1 5 0 66.484 0.009 0.000 0.000 0.300
N2B C3B #20 C4B #21 H42B 9 1 1 5 0 -173.611 0.008 0.000 0.000 0.300
N2B C3B #20 C4B #21 H43B 9 1 1 5 0 -53.440 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H51B 9 1 1 5 0 53.439 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H52B 9 1 1 5 0 -66.485 0.009 0.000 0.000 0.300
N2B C3B #20 C5B #22 H53B 9 1 1 5 0 173.613 0.008 0.000 0.000 0.300
N2B C3B #20 C6B #23 H61B 9 1 1 5 0 179.998 0.000 0.000 0.000 0.300
N2B C3B #20 C6B #23 H62B 9 1 1 5 0 -59.598 0.000 0.000 0.000 0.300
N2B C3B #20 C6B #23 H63B 9 1 1 5 0 59.600 0.000 0.000 0.000 0.300
H11B C1B #17 N2B #18 C3B 5 3 9 1 0 -0.007 1.581 0.687 16.152 0.894
C4B C3B #20 C5B #22 H51B 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264
C4B C3B #20 C5B #22 H52B 1 1 1 5 0 57.385 0.046 0.639 -0.630 0.264
C4B C3B #20 C5B #22 H53B 1 1 1 5 0 -62.518 -0.028 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H61B 1 1 1 5 0 60.745 -0.004 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H62B 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264
C4B C3B #20 C6B #23 H63B 1 1 1 5 0 -59.653 0.012 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H41B 1 1 1 5 0 -57.384 0.046 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H42B 1 1 1 5 0 62.521 -0.028 0.639 -0.630 0.264
C5B C3B #20 C4B #21 H43B 1 1 1 5 0 -177.308 0.000 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H61B 1 1 1 5 0 -60.752 -0.004 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H62B 1 1 1 5 0 59.652 0.012 0.639 -0.630 0.264
C5B C3B #20 C6B #23 H63B 1 1 1 5 0 178.850 0.000 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H41B 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H42B 1 1 1 5 0 -57.436 0.045 0.639 -0.630 0.264
C6B C3B #20 C4B #21 H43B 1 1 1 5 0 62.735 -0.031 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H51B 1 1 1 5 0 -62.733 -0.031 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H52B 1 1 1 5 0 177.344 0.000 0.639 -0.630 0.264
C6B C3B #20 C5B #22 H53B 1 1 1 5 0 57.441 0.045 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 3.4298
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
45.084 18.321 44.234 -25.913 23.333 3.430
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C5 #5 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C6 #6 C1 #2 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068
H11 #7 C3 #3 2.656 0.537 0.938 -0.401 1.358 3.599 0.028
H11 #7 C4 #4 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H11 #7 C5 #5 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H41 #8 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H41 #8 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H41 #8 C5 #5 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H41 #8 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #8 H11 #7 2.336 0.170 0.374 -0.205 0.000 2.970 0.022
H42 #9 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H42 #9 C5 #5 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H42 #9 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H43 #10 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H43 #10 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H43 #10 C5 #5 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028
H43 #10 C6 #6 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H51 #11 N2 #1 2.698 0.316 0.646 -0.330 0.000 3.489 0.031
H51 #11 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H51 #11 C4 #4 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H51 #11 C6 #6 2.770 0.305 0.611 -0.306 0.000 3.599 0.028
H52 #12 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H52 #12 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H52 #12 C4 #4 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H52 #12 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H52 #12 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H52 #12 H41 #8 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H53 #13 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H53 #13 C4 #4 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H53 #13 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H53 #13 H42 #9 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022
H61 #14 N2 #1 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031
H61 #14 C4 #4 2.760 0.322 0.636 -0.314 0.000 3.599 0.028
H61 #14 C5 #5 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61 #14 H42 #9 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H61 #14 H43 #10 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61 #14 H51 #11 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61 #14 H53 #13 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H62 #15 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H62 #15 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H62 #15 C4 #4 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H62 #15 C5 #5 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H62 #15 H51 #11 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H62 #15 H53 #13 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63 #16 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H63 #16 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H63 #16 C4 #4 2.747 0.346 0.669 -0.324 0.000 3.599 0.028
H63 #16 C5 #5 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #16 H42 #9 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63 #16 H43 #10 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
C1B #17 C3 #3 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068
C1B #17 C4 #4 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C1B #17 C5 #5 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
N2B #18 N2 #1 3.533 -0.054 0.174 -0.228 33.670 3.789 0.072
N2B #18 H11 #7 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031
H11B #19 N2 #1 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031
H11B #19 H11 #7 3.146 -0.019 0.010 -0.030 0.281 2.970 0.022
C3B #20 C1 #2 3.751 -0.058 0.135 -0.193 6.286 3.961 0.068
C3B #20 H11B #19 2.656 0.537 0.938 -0.401 1.358 3.599 0.028
C4B #21 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C4B #21 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C4B #21 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
C5B #22 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068
C5B #22 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068
C5B #22 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
C6B #23 C1B #17 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068
H41B #24 C1B #17 2.783 0.320 0.629 -0.308 0.000 3.633 0.027
H41B #24 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H41B #24 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H41B #24 C5B #22 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H41B #24 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H42B #25 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H42B #25 C5B #22 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H42B #25 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H43B #26 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H43B #26 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H43B #26 C5B #22 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028
H43B #26 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H51B #27 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027
H51B #27 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031
H51B #27 C4B #21 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H51B #27 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H52B #28 C1B #17 2.783 0.320 0.628 -0.308 0.000 3.633 0.027
H52B #28 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031
H52B #28 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022
H52B #28 C4B #21 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H52B #28 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H52B #28 H41B #24 2.588 0.012 0.118 -0.106 0.000 2.970 0.022
H53B #29 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031
H53B #29 C4B #21 2.814 0.243 0.520 -0.277 0.000 3.599 0.028
H53B #29 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028
H53B #29 H42B #25 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022
H61B #30 N2B #18 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031
H61B #30 C4B #21 2.760 0.322 0.636 -0.314 0.000 3.599 0.028
H61B #30 C5B #22 2.760 0.323 0.636 -0.314 0.000 3.599 0.028
H61B #30 H42B #25 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H61B #30 H43B #26 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61B #30 H51B #27 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022
H61B #30 H53B #29 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H62B #31 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H62B #31 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H62B #31 C4B #21 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H62B #31 C5B #22 2.746 0.346 0.669 -0.324 0.000 3.599 0.028
H62B #31 H51B #27 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H62B #31 H53B #29 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63B #32 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H63B #32 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031
H63B #32 C4B #21 2.747 0.346 0.669 -0.324 0.000 3.599 0.028
H63B #32 C5B #22 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H63B #32 H42B #25 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H63B #32 H43B #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV 981051408
New Structure Name/Conformational Index: COVXIU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N
O9 #9 O2S O10 #10 O2S N11 #11 NSO2 C12 #12 CB
N13 #13 NPYD C14 #14 CB C15 #15 CB C16 #16 CB
N17 #17 NPYD C18 #18 CR C19 #19 CR H2 #20 HC
H3 #21 HC H5 #22 HC H6 #23 HC H71 #24 HNCC
H72 #25 HNCC H11 #26 HNSO H15 #27 HC H181 #28 HC
H182 #29 HC H183 #30 HC H191 #31 HC H192 #32 HC
H193 #33 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18
O9 #9 32 O10 #10 32 N11 #11 43 C12 #12 37
N13 #13 38 C14 #14 37 C15 #15 37 C16 #16 37
N17 #17 38 C18 #18 1 C19 #19 1 H2 #20 5
H3 #21 5 H5 #22 5 H6 #23 5 H71 #24 28
H72 #25 28 H11 #26 28 H15 #27 5 H181 #28 5
H182 #29 5 H183 #30 5 H191 #31 5 H192 #32 5
H193 #33 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000
O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000
N13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
N17 #17 0.000 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000
H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H71 #24 0.000
H72 #25 0.000 H11 #26 0.000 H15 #27 0.000 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000
H193 #33 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009
C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.447
O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.757 C12 #12 0.819
N13 #13 -0.620 C14 #14 0.167 C15 #15 -0.150 C16 #16 0.167
N17 #17 -0.620 C18 #18 0.143 C19 #19 0.143 H2 #20 0.150
H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H71 #24 0.400
H72 #25 0.400 H11 #26 0.420 H15 #27 0.150 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000
H193 #33 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -136.04525
Bond Stretching 2.99984
Angle Bending 5.95477
Out-of-Plane Bending 1.01539
Stretch-Bend -0.16371
Bond Torsion
Rotatable Bonds 7.38528
Ring Bonds 0.93255
Total Torsion 8.31783
Nonbonded
vdW Repulsion 68.20833
vdW Attraction -35.58682
Net vdW 32.62151
Electrostatic -186.79087
RMS gradient = 3.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.236 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573
C1 #1 N7 #7 37 40 0 1.400 1.398 0.002 0.002 6.168
C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.210 5.573
C2 #2 H2 #20 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573
C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573
C4 #4 S8 #8 37 18 0 1.776 1.770 0.006 0.008 3.281
C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.209 5.573
C5 #5 H5 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
N7 #7 H71 #24 40 28 0 1.015 1.018 -0.003 0.004 6.576
N7 #7 H72 #25 40 28 0 1.015 1.018 -0.003 0.004 6.576
S8 #8 O9 #9 18 32 0 1.451 1.450 0.001 0.000 10.748
S8 #8 O10 #10 18 32 0 1.448 1.450 -0.002 0.003 10.748
S8 #8 N11 #11 18 43 0 1.659 1.710 -0.051 0.672 3.301
N11 #11 C12 #12 43 37 0 1.389 1.428 -0.039 0.573 4.764
N11 #11 H11 #26 43 28 0 1.012 1.028 -0.016 0.112 6.265
C12 #12 N13 #13 37 38 0 1.336 1.333 0.003 0.003 5.737
C12 #12 N17 #17 37 38 0 1.332 1.333 -0.001 0.000 5.737
N13 #13 C14 #14 38 37 0 1.348 1.333 0.015 0.089 5.737
C14 #14 C15 #15 37 37 0 1.383 1.374 0.009 0.032 5.573
C14 #14 C18 #18 37 1 0 1.499 1.486 0.013 0.060 4.957
C15 #15 C16 #16 37 37 0 1.382 1.374 0.008 0.028 5.573
C15 #15 H15 #27 37 5 0 1.083 1.084 -0.001 0.000 5.306
C16 #16 N17 #17 37 38 0 1.346 1.333 0.013 0.070 5.737
C16 #16 C19 #19 37 1 0 1.499 1.486 0.013 0.056 4.957
C18 #18 H181 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #18 H182 #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C18 #18 H183 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C19 #19 H191 #31 1 5 0 1.094 1.093 0.001 0.001 4.766
C19 #19 H192 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C19 #19 H193 #33 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.9998
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.887 119.977 -1.090 0.018 0.669
C2 C1 #1 N7 37 37 40 0 120.149 121.633 -1.484 0.051 1.045
C6 C1 #1 N7 37 37 40 0 120.147 121.633 -1.486 0.051 1.045
C1 C2 #2 C3 37 37 37 0 120.779 119.977 0.802 0.009 0.669
C1 C2 #2 H2 37 37 5 0 120.237 120.571 -0.334 0.001 0.563
C3 C2 #2 H2 37 37 5 0 118.984 120.571 -1.587 0.031 0.563
C2 C3 #3 C4 37 37 37 0 119.456 119.977 -0.521 0.004 0.669
C2 C3 #3 H3 37 37 5 0 119.804 120.571 -0.767 0.007 0.563
C4 C3 #3 H3 37 37 5 0 120.722 120.571 0.151 0.000 0.563
C3 C4 #4 C5 37 37 37 0 120.496 119.977 0.519 0.004 0.669
C3 C4 #4 S8 37 37 18 0 120.172 113.991 6.181 0.825 1.029
C5 C4 #4 S8 37 37 18 0 119.320 113.991 5.329 0.617 1.029
C4 C5 #5 C6 37 37 37 0 119.448 119.977 -0.529 0.004 0.669
C4 C5 #5 H5 37 37 5 0 120.667 120.571 0.096 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.881 120.571 -0.690 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.763 119.977 0.786 0.009 0.669
C1 C6 #6 H6 37 37 5 0 120.198 120.571 -0.373 0.002 0.563
C5 C6 #6 H6 37 37 5 0 119.039 120.571 -1.532 0.029 0.563
C1 N7 #7 H71 37 40 28 0 113.738 110.288 3.450 0.169 0.662
C1 N7 #7 H72 37 40 28 0 113.759 110.288 3.471 0.171 0.662
H71 N7 #7 H72 28 40 28 0 112.209 109.160 3.049 0.112 0.560
C4 S8 #8 O9 37 18 32 0 106.245 105.280 0.965 0.030 1.497
C4 S8 #8 O10 37 18 32 0 109.438 105.280 4.158 0.551 1.497
C4 S8 #8 N11 37 18 43 0 104.060 99.200 4.860 0.708 1.416
O9 S8 #8 O10 32 18 32 0 119.875 120.924 -1.049 0.038 1.569
O9 S8 #8 N11 32 18 43 0 105.844 108.548 -2.704 0.256 1.569
O10 S8 #8 N11 32 18 43 0 110.190 108.548 1.642 0.092 1.569
S8 N11 #11 C12 18 43 37 0 117.472 112.132 5.340 0.713 1.185
S8 N11 #11 H11 18 43 28 0 113.925 116.881 -2.956 0.123 0.628
C12 N11 #11 H11 37 43 28 0 113.254 113.350 -0.096 0.000 0.669
N11 C12 #12 N13 43 37 38 0 113.223 115.355 -2.132 0.118 1.165
N11 C12 #12 N17 43 37 38 0 119.114 115.355 3.759 0.351 1.165
N13 C12 #12 N17 38 37 38 0 126.566 128.938 -2.372 0.091 0.725
C12 N13 #13 C14 37 38 37 0 115.852 115.406 0.446 0.005 1.085
N13 C14 #14 C15 38 37 37 0 122.344 126.139 -3.795 0.193 0.596
N13 C14 #14 C18 38 37 1 0 117.414 118.432 -1.018 0.023 0.992
C15 C14 #14 C18 37 37 1 0 120.239 120.419 -0.180 0.001 0.803
C14 C15 #15 C16 37 37 37 0 116.681 119.977 -3.296 0.163 0.669
C14 C15 #15 H15 37 37 5 0 121.690 120.571 1.119 0.015 0.563
C16 C15 #15 H15 37 37 5 0 121.627 120.571 1.056 0.014 0.563
C15 C16 #16 N17 37 37 38 0 122.232 126.139 -3.907 0.205 0.596
C15 C16 #16 C19 37 37 1 0 120.432 120.419 0.013 0.000 0.803
N17 C16 #16 C19 38 37 1 0 117.334 118.432 -1.098 0.026 0.992
C12 N17 #17 C16 37 38 37 0 116.135 115.406 0.729 0.013 1.085
C14 C18 #18 H181 37 1 5 0 110.859 109.491 1.368 0.025 0.627
C14 C18 #18 H182 37 1 5 0 110.208 109.491 0.717 0.007 0.627
C14 C18 #18 H183 37 1 5 0 110.227 109.491 0.736 0.007 0.627
H181 C18 #18 H182 5 1 5 0 108.152 108.836 -0.684 0.005 0.516
H181 C18 #18 H183 5 1 5 0 108.121 108.836 -0.715 0.006 0.516
H182 C18 #18 H183 5 1 5 0 109.212 108.836 0.376 0.002 0.516
C16 C19 #19 H191 37 1 5 0 110.205 109.491 0.714 0.007 0.627
C16 C19 #19 H192 37 1 5 0 110.877 109.491 1.386 0.026 0.627
C16 C19 #19 H193 37 1 5 0 110.233 109.491 0.742 0.008 0.627
H191 C19 #19 H192 5 1 5 0 108.138 108.836 -0.698 0.006 0.516
H191 C19 #19 H193 5 1 5 0 109.216 108.836 0.380 0.002 0.516
H192 C19 #19 H193 5 1 5 0 108.110 108.836 -0.726 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 5.9548
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411
C6 C1 #1 C2 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411
C2 C1 #1 N7 37 37 40 0 120.149 -1.484 0.025 -0.040 0.429
N7 C1 #1 C2 40 37 37 0 120.149 -1.484 0.002 -0.007 0.901
C6 C1 #1 N7 37 37 40 0 120.147 -1.486 0.025 -0.040 0.429
N7 C1 #1 C6 40 37 37 0 120.147 -1.486 0.002 -0.007 0.901
C1 C2 #2 C3 37 37 37 0 120.779 0.802 0.025 -0.021 -0.411
C3 C2 #2 C1 37 37 37 0 120.779 0.802 0.023 -0.019 -0.411
C1 C2 #2 H2 37 37 5 0 120.237 -0.334 0.025 -0.005 0.250
H2 C2 #2 C1 5 37 37 0 120.237 -0.334 0.003 -0.001 0.279
C3 C2 #2 H2 37 37 5 0 118.984 -1.587 0.023 -0.023 0.250
H2 C2 #2 C3 5 37 37 0 118.984 -1.587 0.003 -0.003 0.279
C2 C3 #3 C4 37 37 37 0 119.456 -0.521 0.023 0.013 -0.411
C4 C3 #3 C2 37 37 37 0 119.456 -0.521 0.021 0.012 -0.411
C2 C3 #3 H3 37 37 5 0 119.804 -0.767 0.023 -0.011 0.250
H3 C3 #3 C2 5 37 37 0 119.804 -0.767 0.003 -0.002 0.279
C4 C3 #3 H3 37 37 5 0 120.722 0.151 0.021 0.002 0.250
H3 C3 #3 C4 5 37 37 0 120.722 0.151 0.003 0.000 0.279
C3 C4 #4 C5 37 37 37 0 120.496 0.519 0.021 -0.011 -0.411
C5 C4 #4 C3 37 37 37 0 120.496 0.519 0.023 -0.012 -0.411
C3 C4 #4 S8 37 37 18 0 120.172 6.181 0.021 0.100 0.300
S8 C4 #4 C3 18 37 37 0 120.172 6.181 0.006 0.044 0.500
C5 C4 #4 S8 37 37 18 0 119.320 5.329 0.023 0.090 0.300
S8 C4 #4 C5 18 37 37 0 119.320 5.329 0.006 0.038 0.500
C4 C5 #5 C6 37 37 37 0 119.448 -0.529 0.023 0.012 -0.411
C6 C5 #5 C4 37 37 37 0 119.448 -0.529 0.023 0.013 -0.411
C4 C5 #5 H5 37 37 5 0 120.667 0.096 0.023 0.001 0.250
H5 C5 #5 C4 5 37 37 0 120.667 0.096 0.003 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.881 -0.690 0.023 -0.010 0.250
H5 C5 #5 C6 5 37 37 0 119.881 -0.690 0.003 -0.001 0.279
C1 C6 #6 C5 37 37 37 0 120.763 0.786 0.025 -0.020 -0.411
C5 C6 #6 C1 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411
C1 C6 #6 H6 37 37 5 0 120.198 -0.373 0.025 -0.006 0.250
H6 C6 #6 C1 5 37 37 0 120.198 -0.373 0.003 -0.001 0.279
C5 C6 #6 H6 37 37 5 0 119.039 -1.532 0.023 -0.022 0.250
H6 C6 #6 C5 5 37 37 0 119.039 -1.532 0.003 -0.003 0.279
C1 N7 #7 H71 37 40 28 0 113.738 3.450 0.002 0.008 0.423
H71 N7 #7 C1 28 40 37 0 113.738 3.450 -0.003 -0.004 0.186
C1 N7 #7 H72 37 40 28 0 113.759 3.471 0.002 0.008 0.423
H72 N7 #7 C1 28 40 37 0 113.759 3.471 -0.003 -0.005 0.186
H71 N7 #7 H72 28 40 28 0 112.209 3.049 -0.003 -0.002 0.094
H72 N7 #7 H71 28 40 28 0 112.209 3.049 -0.003 -0.002 0.094
C4 S8 #8 O9 37 18 32 0 106.245 0.965 0.006 0.004 0.300
O9 S8 #8 C4 32 18 37 0 106.245 0.965 0.001 0.001 0.300
C4 S8 #8 O10 37 18 32 0 109.438 4.158 0.006 0.018 0.300
O10 S8 #8 C4 32 18 37 0 109.438 4.158 -0.002 -0.007 0.300
C4 S8 #8 N11 37 18 43 0 104.060 4.860 0.006 0.021 0.300
N11 S8 #8 C4 43 18 37 0 104.060 4.860 -0.051 -0.185 0.300
O9 S8 #8 O10 32 18 32 0 119.875 -1.049 0.001 -0.001 0.404
O10 S8 #8 O9 32 18 32 0 119.875 -1.049 -0.002 0.002 0.404
O9 S8 #8 N11 32 18 43 0 105.844 -2.704 0.001 -0.002 0.384
N11 S8 #8 O9 43 18 32 0 105.844 -2.704 -0.051 0.097 0.281
O10 S8 #8 N11 32 18 43 0 110.190 1.642 -0.002 -0.003 0.384
N11 S8 #8 O10 43 18 32 0 110.190 1.642 -0.051 -0.059 0.281
S8 N11 #11 C12 18 43 37 0 117.472 5.340 -0.051 -0.339 0.500
C12 N11 #11 S8 37 43 18 0 117.472 5.340 -0.039 -0.158 0.300
S8 N11 #11 H11 18 43 28 0 113.925 -2.956 -0.051 0.131 0.350
H11 N11 #11 S8 28 43 18 0 113.925 -2.956 -0.016 0.006 0.050
C12 N11 #11 H11 37 43 28 0 113.254 -0.096 -0.039 0.003 0.300
H11 N11 #11 C12 28 43 37 0 113.254 -0.096 -0.016 0.000 0.100
N11 C12 #12 N13 43 37 38 0 113.223 -2.132 -0.039 0.063 0.300
N13 C12 #12 N11 38 37 43 0 113.223 -2.132 0.003 -0.005 0.300
N11 C12 #12 N17 43 37 38 0 119.114 3.759 -0.039 -0.111 0.300
N17 C12 #12 N11 38 37 43 0 119.114 3.759 -0.001 -0.002 0.300
N13 C12 #12 N17 38 37 38 0 126.566 -2.372 0.003 0.009 -0.516
N17 C12 #12 N13 38 37 38 0 126.566 -2.372 -0.001 -0.002 -0.516
C12 N13 #13 C14 37 38 37 0 115.852 0.446 0.003 -0.001 -0.342
C14 N13 #13 C12 37 38 37 0 115.852 0.446 0.015 -0.006 -0.342
N13 C14 #14 C15 38 37 37 0 122.344 -3.795 0.015 0.066 -0.466
C15 C14 #14 N13 37 37 38 0 122.344 -3.795 0.009 0.036 -0.424
N13 C14 #14 C18 38 37 1 0 117.414 -1.018 0.015 -0.011 0.300
C18 C14 #14 N13 1 37 38 0 117.414 -1.018 0.013 -0.010 0.300
C15 C14 #14 C18 37 37 1 0 120.239 -0.180 0.009 -0.001 0.311
C18 C14 #14 C15 1 37 37 0 120.239 -0.180 0.013 -0.003 0.485
C14 C15 #15 C16 37 37 37 0 116.681 -3.296 0.009 0.030 -0.411
C16 C15 #15 C14 37 37 37 0 116.681 -3.296 0.008 0.028 -0.411
C14 C15 #15 H15 37 37 5 0 121.690 1.119 0.009 0.006 0.250
H15 C15 #15 C14 5 37 37 0 121.690 1.119 -0.001 -0.001 0.279
C16 C15 #15 H15 37 37 5 0 121.627 1.056 0.008 0.006 0.250
H15 C15 #15 C16 5 37 37 0 121.627 1.056 -0.001 -0.001 0.279
C15 C16 #16 N17 37 37 38 0 122.232 -3.907 0.008 0.035 -0.424
N17 C16 #16 C15 38 37 37 0 122.232 -3.907 0.013 0.060 -0.466
C15 C16 #16 C19 37 37 1 0 120.432 0.013 0.008 0.000 0.311
C19 C16 #16 C15 1 37 37 0 120.432 0.013 0.013 0.000 0.485
N17 C16 #16 C19 38 37 1 0 117.334 -1.098 0.013 -0.011 0.300
C19 C16 #16 N17 1 37 38 0 117.334 -1.098 0.013 -0.010 0.300
C12 N17 #17 C16 37 38 37 0 116.135 0.729 -0.001 0.000 -0.342
C16 N17 #17 C12 37 38 37 0 116.135 0.729 0.013 -0.008 -0.342
C14 C18 #18 H181 37 1 5 0 110.859 1.368 0.013 0.013 0.287
H181 C18 #18 C14 5 1 37 0 110.859 1.368 0.002 0.000 0.074
C14 C18 #18 H182 37 1 5 0 110.208 0.717 0.013 0.007 0.287
H182 C18 #18 C14 5 1 37 0 110.208 0.717 0.001 0.000 0.074
C14 C18 #18 H183 37 1 5 0 110.227 0.736 0.013 0.007 0.287
H183 C18 #18 C14 5 1 37 0 110.227 0.736 0.001 0.000 0.074
H181 C18 #18 H182 5 1 5 0 108.152 -0.684 0.002 0.000 0.115
H182 C18 #18 H181 5 1 5 0 108.152 -0.684 0.001 0.000 0.115
H181 C18 #18 H183 5 1 5 0 108.121 -0.715 0.002 0.000 0.115
H183 C18 #18 H181 5 1 5 0 108.121 -0.715 0.001 0.000 0.115
H182 C18 #18 H183 5 1 5 0 109.212 0.376 0.001 0.000 0.115
H183 C18 #18 H182 5 1 5 0 109.212 0.376 0.001 0.000 0.115
C16 C19 #19 H191 37 1 5 0 110.205 0.714 0.013 0.007 0.287
H191 C19 #19 C16 5 1 37 0 110.205 0.714 0.001 0.000 0.074
C16 C19 #19 H192 37 1 5 0 110.877 1.386 0.013 0.013 0.287
H192 C19 #19 C16 5 1 37 0 110.877 1.386 0.002 0.000 0.074
C16 C19 #19 H193 37 1 5 0 110.233 0.742 0.013 0.007 0.287
H193 C19 #19 C16 5 1 37 0 110.233 0.742 0.001 0.000 0.074
H191 C19 #19 H192 5 1 5 0 108.138 -0.698 0.001 0.000 0.115
H192 C19 #19 H191 5 1 5 0 108.138 -0.698 0.002 0.000 0.115
H191 C19 #19 H193 5 1 5 0 109.216 0.380 0.001 0.000 0.115
H193 C19 #19 H191 5 1 5 0 109.216 0.380 0.001 0.000 0.115
H192 C19 #19 H193 5 1 5 0 108.110 -0.726 0.002 0.000 0.115
H193 C19 #19 H192 5 1 5 0 108.110 -0.726 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1637
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N7 #7 37 37 37 40 -8.927 0.080 0.046
C2 C1 N7 C6 #6 37 37 40 37 9.040 0.082 0.046
C6 C1 N7 C2 #2 37 37 40 37 -9.039 0.082 0.046
C1 C2 C3 H2 #20 37 37 37 5 -0.119 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 0.118 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 -0.117 0.000 0.015
C2 C3 C4 H3 #21 37 37 37 5 1.309 0.001 0.015
C2 C3 H3 C4 #4 37 37 5 37 -1.314 0.001 0.015
C4 C3 H3 C2 #2 37 37 5 37 1.326 0.001 0.015
C3 C4 C5 S8 #8 37 37 37 18 -1.129 0.001 0.035
C3 C4 S8 C5 #5 37 37 18 37 1.125 0.001 0.035
C5 C4 S8 C3 #3 37 37 18 37 -1.116 0.001 0.035
C4 C5 C6 H5 #22 37 37 37 5 0.594 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 -0.601 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.597 0.000 0.015
C1 C6 C5 H6 #23 37 37 37 5 0.266 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 -0.265 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.262 0.000 0.015
C1 N7 H71 H72 #25 37 40 28 28 -44.397 0.173 0.004
C1 N7 H72 H71 #24 37 40 28 28 44.406 0.173 0.004
H71 N7 H72 C1 #1 28 40 28 37 -43.769 0.168 0.004
S8 N11 C12 H11 #26 18 43 37 28 39.547 0.000 0.000
S8 N11 H11 C12 #12 18 43 28 37 -38.171 0.000 0.000
C12 N11 H11 S8 #8 37 43 28 18 37.942 0.000 0.000
N11 C12 N13 N17 #17 43 37 38 38 9.764 0.073 0.035
N11 C12 N17 N13 #13 43 37 38 38 -10.275 0.081 0.035
N13 C12 N17 N11 #11 38 37 38 43 11.188 0.096 0.035
N13 C14 C15 C18 #18 38 37 37 1 -0.440 0.000 0.035
N13 C14 C18 C15 #15 38 37 1 37 0.418 0.000 0.035
C15 C14 C18 N13 #13 37 37 1 38 -0.430 0.000 0.035
C14 C15 C16 H15 #27 37 37 37 5 -0.490 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 0.514 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 -0.514 0.000 0.015
C15 C16 N17 C19 #19 37 37 38 1 -0.506 0.000 0.035
C15 C16 C19 N17 #17 37 37 1 38 0.496 0.000 0.035
N17 C16 C19 C15 #15 38 37 1 37 -0.482 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.0154
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -2.551 0.014 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.958 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 2.473 0.013 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -178.212 0.007 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -4.697 0.047 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 175.611 0.041 0.000 7.000 0.000
C2 C1 #1 N7 #7 H71 37 37 40 28 0 30.238 2.989 0.715 2.628 3.355
C2 C1 #1 N7 #7 H72 37 37 40 28 0 160.384 1.127 0.715 2.628 3.355
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.252 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 S8 37 37 37 18 0 178.946 0.002 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 4.737 0.048 0.000 7.000 0.000
C3 C2 #2 C1 #1 N7 37 37 37 40 0 174.400 0.067 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.214 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.523 0.000 0.000 7.000 0.000
C3 C4 #4 S8 #8 O9 37 37 18 32 0 -136.762 -0.976 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 O10 37 37 18 32 0 -5.993 -0.778 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 N11 37 37 18 43 0 111.761 -1.784 0.228 -1.741 -0.371
C4 C3 #3 C2 #2 H2 37 37 37 5 0 177.585 0.012 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -177.832 0.010 0.000 7.000 0.000
C4 S8 #8 N11 #11 C12 37 18 43 37 0 -81.268 -0.794 -1.519 -0.328 1.437
C4 S8 #8 N11 #11 H11 37 18 43 28 0 142.884 -2.214 -2.014 -1.646 -2.068
C5 C4 #4 C3 #3 H3 37 37 37 5 0 178.729 0.003 0.000 7.000 0.000
C5 C4 #4 S8 #8 O9 37 37 18 32 0 41.947 -0.708 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 O10 37 37 18 32 0 172.717 -0.038 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 N11 37 37 18 43 0 -69.530 -1.397 0.228 -1.741 -0.371
C5 C6 #6 C1 #1 N7 37 37 37 40 0 -174.360 0.068 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 -175.400 0.045 0.000 7.000 0.000
C6 C1 #1 N7 #7 H71 37 37 40 28 0 -160.230 1.143 0.715 2.628 3.355
C6 C1 #1 N7 #7 H72 37 37 40 28 0 -30.085 2.997 0.715 2.628 3.355
C6 C5 #5 C4 #4 S8 37 37 37 18 0 -178.919 0.002 0.000 7.000 0.000
N7 C1 #1 C2 #2 H2 40 37 37 5 0 -5.738 0.070 0.000 7.000 0.000
N7 C1 #1 C6 #6 H6 40 37 37 5 0 5.948 0.075 0.000 7.000 0.000
S8 C4 #4 C3 #3 H3 18 37 37 5 0 -2.576 0.014 0.000 7.000 0.000
S8 C4 #4 C5 #5 H5 18 37 37 5 0 1.771 0.007 0.000 7.000 0.000
S8 N11 #11 C12 #12 N13 18 43 37 38 0 -144.896 1.799 0.000 2.000 1.800
S8 N11 #11 C12 #12 N17 18 43 37 38 0 46.297 1.267 0.000 2.000 1.800
O9 S8 #8 N11 #11 C12 32 18 43 37 0 166.965 0.229 0.812 1.513 1.266
O9 S8 #8 N11 #11 H11 32 18 43 28 0 31.117 0.581 0.528 0.342 0.000
O10 S8 #8 N11 #11 C12 32 18 43 37 0 35.966 1.695 0.812 1.513 1.266
O10 S8 #8 N11 #11 H11 32 18 43 28 0 -99.882 0.551 0.528 0.342 0.000
N11 C12 #12 N13 #13 C14 43 37 38 37 0 -173.001 0.104 0.000 7.000 0.000
N11 C12 #12 N17 #17 C16 43 37 38 37 0 172.329 0.125 0.000 7.000 0.000
C12 N13 #13 C14 #14 C15 37 38 37 37 0 2.159 0.010 0.000 7.000 0.000
C12 N13 #13 C14 #14 C18 37 38 37 1 0 -178.336 0.006 0.000 7.000 0.000
C12 N17 #17 C16 #16 C15 37 38 37 37 0 -2.084 0.009 0.000 7.000 0.000
C12 N17 #17 C16 #16 C19 37 38 37 1 0 178.486 0.005 0.000 7.000 0.000
N13 C12 #12 N11 #11 H11 38 37 43 28 0 -8.764 1.753 0.000 2.000 1.800
N13 C12 #12 N17 #17 C16 38 37 38 37 0 5.161 0.057 0.000 7.000 0.000
N13 C14 #14 C15 #15 C16 38 37 37 37 0 0.364 0.000 0.000 7.000 0.000
N13 C14 #14 C15 #15 H15 38 37 37 5 0 179.788 0.000 0.000 7.000 0.000
N13 C14 #14 C18 #18 H181 38 37 1 5 0 1.090 0.200 0.000 0.000 0.200
N13 C14 #14 C18 #18 H182 38 37 1 5 0 -118.614 0.200 0.000 0.000 0.200
N13 C14 #14 C18 #18 H183 38 37 1 5 0 120.768 0.200 0.000 0.000 0.200
C14 N13 #13 C12 #12 N17 37 38 37 38 0 -5.191 0.057 0.000 7.000 0.000
C14 C15 #15 C16 #16 N17 37 37 37 38 0 -0.409 0.000 0.000 7.000 0.000
C14 C15 #15 C16 #16 C19 37 37 37 1 0 179.004 0.002 0.000 7.000 0.000
C15 C14 #14 C18 #18 H181 37 37 1 5 0 -179.394 0.000 0.000 -0.420 0.391
C15 C14 #14 C18 #18 H182 37 37 1 5 0 60.902 -0.320 0.000 -0.420 0.391
C15 C14 #14 C18 #18 H183 37 37 1 5 0 -59.717 -0.313 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H191 37 37 1 5 0 -60.937 -0.321 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H192 37 37 1 5 0 179.368 0.000 0.000 -0.420 0.391
C15 C16 #16 C19 #19 H193 37 37 1 5 0 59.689 -0.313 0.000 -0.420 0.391
C16 C15 #15 C14 #14 C18 37 37 37 1 0 -179.127 0.002 0.000 7.000 0.000
N17 C12 #12 N11 #11 H11 38 37 43 28 0 -177.572 0.011 0.000 2.000 1.800
N17 C16 #16 C15 #15 H15 38 37 37 5 0 -179.834 0.000 0.000 7.000 0.000
N17 C16 #16 C19 #19 H191 38 37 1 5 0 118.504 0.200 0.000 0.000 0.200
N17 C16 #16 C19 #19 H192 38 37 1 5 0 -1.191 0.200 0.000 0.000 0.200
N17 C16 #16 C19 #19 H193 38 37 1 5 0 -120.870 0.200 0.000 0.000 0.200
C18 C14 #14 C15 #15 H15 1 37 37 5 0 0.297 0.000 0.000 7.000 0.000
C19 C16 #16 C15 #15 H15 1 37 37 5 0 -0.421 0.000 0.000 7.000 0.000
H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.907 0.002 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 1.483 0.005 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.3178
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-146.784 32.622 68.208 -35.587 -186.791 7.385
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.800 3.888 5.718 -1.830 -0.079 4.193 0.068
C5 #5 C2 #2 2.791 4.007 5.873 -1.866 1.972 4.193 0.068
C6 #6 C3 #3 2.792 4.002 5.867 -1.865 1.972 4.193 0.068
N7 #7 C3 #3 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068
N7 #7 C4 #4 4.195 -0.065 0.044 -0.109 0.634 4.055 0.068
N7 #7 C5 #5 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068
S8 #8 C1 #1 4.575 -0.098 0.032 -0.130 10.389 4.100 0.133
S8 #8 C2 #2 4.053 -0.133 0.155 -0.288 -13.176 4.100 0.133
S8 #8 C6 #6 4.045 -0.133 0.158 -0.291 -13.199 4.100 0.133
O9 #9 C3 #3 3.762 -0.057 0.121 -0.178 6.370 3.955 0.064
O9 #9 C5 #5 3.018 0.793 1.534 -0.742 7.914 3.955 0.064
O9 #9 C6 #6 4.362 -0.050 0.018 -0.068 7.338 3.955 0.064
O10 #10 C2 #2 4.361 -0.050 0.018 -0.068 7.340 3.955 0.064
O10 #10 C3 #3 2.966 1.003 1.832 -0.829 8.051 3.955 0.064
O10 #10 C5 #5 3.911 -0.064 0.074 -0.138 6.130 3.955 0.064
N11 #11 C3 #3 3.712 -0.036 0.205 -0.241 7.517 4.055 0.068
N11 #11 C5 #5 3.301 0.294 0.810 -0.516 8.439 4.055 0.068
N11 #11 C6 #6 4.574 -0.047 0.014 -0.062 8.154 4.055 0.068
C12 #12 C3 #3 3.947 -0.056 0.146 -0.201 -10.207 4.193 0.068
C12 #12 C4 #4 3.362 0.388 0.957 -0.569 -0.538 4.193 0.068
C12 #12 C5 #5 4.127 -0.067 0.083 -0.150 -9.766 4.193 0.068
C12 #12 O9 #9 3.753 -0.056 0.125 -0.181 -34.862 3.955 0.064
C12 #12 O10 #10 2.914 1.257 2.185 -0.928 -44.727 3.955 0.064
N13 #13 S8 #8 3.718 -0.126 0.231 -0.357 -59.306 3.876 0.136
N13 #13 O10 #10 3.937 -0.064 0.031 -0.095 33.563 3.680 0.074
C14 #14 S8 #8 4.835 -0.075 0.015 -0.090 16.377 4.100 0.133
C14 #14 N11 #11 3.504 0.059 0.410 -0.351 -8.832 4.055 0.068
C15 #15 N11 #11 4.051 -0.068 0.069 -0.137 9.196 4.055 0.068
C15 #15 C12 #12 2.671 6.032 8.499 -2.467 -11.245 4.193 0.068
C16 #16 C3 #3 4.280 -0.066 0.052 -0.119 -1.915 4.193 0.068
C16 #16 C4 #4 4.388 -0.063 0.038 -0.101 -0.112 4.193 0.068
C16 #16 S8 #8 4.316 -0.122 0.069 -0.191 18.325 4.100 0.133
C16 #16 O10 #10 4.193 -0.057 0.030 -0.088 -8.470 3.955 0.064
C16 #16 N11 #11 3.550 0.029 0.351 -0.323 -8.719 4.055 0.068
C16 #16 N13 #13 2.726 3.019 4.557 -1.537 -9.260 3.995 0.065
N17 #17 C2 #2 4.214 -0.059 0.033 -0.092 7.243 3.995 0.065
N17 #17 C3 #3 3.261 0.269 0.758 -0.489 9.328 3.995 0.065
N17 #17 C4 #4 3.128 0.553 1.192 -0.639 0.583 3.995 0.065
N17 #17 C5 #5 4.009 -0.065 0.063 -0.128 7.609 3.995 0.065
N17 #17 S8 #8 3.001 1.358 2.784 -1.426 -73.224 3.876 0.136
N17 #17 O10 #10 3.089 0.163 0.623 -0.460 42.635 3.680 0.074
N17 #17 C14 #14 2.723 3.058 4.608 -1.550 -9.271 3.995 0.065
C18 #18 C12 #12 3.644 -0.008 0.267 -0.275 7.923 4.075 0.067
C18 #18 C16 #16 3.743 -0.039 0.193 -0.231 1.569 4.075 0.067
C18 #18 N17 #17 4.222 -0.054 0.020 -0.074 -6.916 3.843 0.069
C19 #19 C3 #3 4.361 -0.058 0.028 -0.085 -1.620 4.075 0.067
C19 #19 C12 #12 3.641 -0.007 0.270 -0.277 7.930 4.075 0.067
C19 #19 N13 #13 4.225 -0.054 0.020 -0.074 -6.912 3.843 0.069
C19 #19 C14 #14 3.744 -0.039 0.192 -0.231 1.568 4.075 0.067
H2 #20 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #20 C5 #5 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H2 #20 C6 #6 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H2 #20 N7 #7 2.665 0.479 0.868 -0.389 -12.382 3.563 0.030
H3 #21 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025
H3 #21 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H3 #21 C6 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H3 #21 S8 #8 2.907 0.338 0.807 -0.470 18.284 3.643 0.054
H3 #21 O10 #10 2.565 0.436 0.838 -0.402 -12.381 3.368 0.034
H3 #21 C12 #12 3.908 -0.024 0.017 -0.040 10.306 3.793 0.025
H3 #21 C16 #16 4.020 -0.022 0.012 -0.034 2.038 3.793 0.025
H3 #21 N17 #17 3.144 -0.015 0.102 -0.117 -9.669 3.450 0.032
H3 #21 H2 #20 2.465 0.063 0.208 -0.145 2.228 2.970 0.022
H5 #22 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #22 C2 #2 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #22 C3 #3 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H5 #22 S8 #8 2.887 0.379 0.870 -0.491 18.408 3.643 0.054
H5 #22 O9 #9 2.752 0.138 0.394 -0.256 -11.555 3.368 0.034
H5 #22 N11 #11 3.180 -0.002 0.122 -0.125 -11.673 3.563 0.030
H6 #23 C2 #2 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025
H6 #23 C3 #3 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #23 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025
H6 #23 N7 #7 2.665 0.480 0.869 -0.390 -12.384 3.563 0.030
H6 #23 H5 #22 2.467 0.061 0.206 -0.144 2.227 2.970 0.022
H71 #24 C2 #2 2.587 0.408 0.778 -0.370 -5.667 3.403 0.031
H71 #24 C6 #6 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031
H71 #24 H2 #20 2.424 0.015 0.121 -0.106 8.055 2.792 0.021
H72 #25 C2 #2 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031
H72 #25 C6 #6 2.587 0.408 0.779 -0.370 -5.668 3.403 0.031
H72 #25 H6 #23 2.422 0.015 0.122 -0.107 8.060 2.792 0.021
H11 #26 C4 #4 3.553 -0.029 0.018 -0.047 -0.261 3.403 0.031
H11 #26 O9 #9 2.583 -0.018 0.012 -0.030 -25.818 2.494 0.019
H11 #26 N13 #13 2.340 -0.011 0.050 -0.061 -27.136 2.540 0.018
H11 #26 C14 #14 3.684 -0.026 0.011 -0.037 6.219 3.403 0.031
H15 #27 C12 #12 3.754 -0.025 0.028 -0.053 10.725 3.793 0.025
H15 #27 N13 #13 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032
H15 #27 N17 #17 3.372 -0.031 0.043 -0.074 -6.769 3.450 0.032
H15 #27 C18 #18 2.733 0.371 0.705 -0.334 1.927 3.599 0.028
H15 #27 C19 #19 2.735 0.367 0.700 -0.333 1.925 3.599 0.028
H181 #28 C12 #12 3.847 -0.024 0.020 -0.045 0.000 3.793 0.025
H181 #28 N13 #13 2.516 0.708 1.201 -0.493 0.000 3.450 0.032
H181 #28 C15 #15 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025
H182 #29 N13 #13 3.147 -0.015 0.101 -0.116 0.000 3.450 0.032
H182 #29 C15 #15 2.813 0.443 0.783 -0.340 0.000 3.793 0.025
H182 #29 H15 #27 2.793 -0.018 0.047 -0.064 0.000 2.970 0.022
H183 #30 N13 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032
H183 #30 C15 #15 2.805 0.458 0.804 -0.346 0.000 3.793 0.025
H183 #30 H15 #27 2.776 -0.017 0.051 -0.067 0.000 2.970 0.022
H191 #31 C15 #15 2.815 0.438 0.776 -0.338 0.000 3.793 0.025
H191 #31 N17 #17 3.143 -0.015 0.102 -0.117 0.000 3.450 0.032
H191 #31 H15 #27 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022
H192 #32 C2 #2 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025
H192 #32 C3 #3 3.508 -0.016 0.066 -0.082 0.000 3.793 0.025
H192 #32 C12 #12 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025
H192 #32 C15 #15 3.407 -0.005 0.094 -0.099 0.000 3.793 0.025
H192 #32 N17 #17 2.513 0.717 1.213 -0.496 0.000 3.450 0.032
H193 #33 C15 #15 2.808 0.453 0.798 -0.344 0.000 3.793 0.025
H193 #33 N17 #17 3.158 -0.017 0.097 -0.114 0.000 3.450 0.032
H193 #33 H15 #27 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE 981051408
New Structure Name/Conformational Index: COWTIR
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P
O12 #5 OC=C N1 #6 NR+ C1 #7 CR C2 #8 CR
C3 #9 CR C4 #10 CR C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB
H1 #17 HOP H2 #18 HC H3 #19 HNR+ H4 #20 HNR+
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HOCC
H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32
O12 #5 6 N1 #6 34 C1 #7 1 C2 #8 1
C3 #9 1 C4 #10 1 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37
H1 #17 24 H2 #18 5 H3 #19 36 H4 #20 36
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 29
H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500
O12 #5 0.000 N1 #6 1.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950
O12 #5 -0.532 N1 #6 -0.906 C1 #7 0.646 C2 #8 0.503
C3 #9 0.000 C4 #10 0.000 C11 #11 -0.143 C12 #12 0.083
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150
H1 #17 0.500 H2 #18 0.000 H3 #19 0.450 H4 #20 0.450
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450
H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -71.22738
Bond Stretching 5.46464
Angle Bending 14.22631
Out-of-Plane Bending 0.00541
Stretch-Bend -2.80272
Bond Torsion
Rotatable Bonds -8.91612
Ring Bonds 0.10719
Total Torsion -8.80893
Nonbonded
vdW Repulsion 59.85730
vdW Attraction -34.15564
Net vdW 25.70166
Electrostatic -105.01374
RMS gradient = 2.74E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 6 0 1.621 1.630 -0.009 0.028 5.243
P1 #1 O2 #3 25 32 0 1.493 1.510 -0.017 0.183 8.296
P1 #1 O3 #4 25 32 0 1.513 1.510 0.003 0.005 8.296
P1 #1 C1 #7 25 1 0 1.929 1.810 0.119 2.410 2.980
O1 #2 H1 #17 6 24 0 0.982 0.981 0.001 0.000 7.403
O12 #5 C12 #12 6 37 0 1.367 1.376 -0.009 0.030 5.614
O12 #5 H12 #28 6 29 0 0.994 0.973 0.021 0.232 7.839
N1 #6 C1 #7 34 1 0 1.538 1.480 0.058 0.839 3.844
N1 #6 C2 #8 34 1 0 1.470 1.480 -0.010 0.027 3.844
N1 #6 H3 #19 34 36 0 1.031 1.028 0.003 0.004 6.163
N1 #6 H4 #20 34 36 0 1.053 1.028 0.025 0.263 6.163
C1 #7 C11 #11 1 37 0 1.506 1.486 0.020 0.141 4.957
C1 #7 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #8 C3 #9 1 1 0 1.524 1.508 0.016 0.078 4.258
C2 #8 C4 #10 1 1 0 1.523 1.508 0.015 0.071 4.258
C2 #8 H5 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #9 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #9 H7 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C3 #9 H8 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #10 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #10 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H11 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 C12 #12 37 37 0 1.398 1.374 0.024 0.222 5.573
C11 #11 C16 #16 37 37 0 1.402 1.374 0.028 0.290 5.573
C12 #12 C13 #13 37 37 0 1.389 1.374 0.015 0.086 5.573
C13 #13 C14 #14 37 37 0 1.393 1.374 0.019 0.138 5.573
C13 #13 H13 #29 37 5 0 1.086 1.084 0.002 0.002 5.306
C14 #14 C15 #15 37 37 0 1.395 1.374 0.021 0.175 5.573
C14 #14 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C15 #15 C16 #16 37 37 0 1.397 1.374 0.023 0.211 5.573
C15 #15 H15 #31 37 5 0 1.088 1.084 0.004 0.006 5.306
C16 #16 H16 #32 37 5 0 1.089 1.084 0.005 0.009 5.306
TOTAL BOND STRAIN ENERGY = 5.4646
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 108.340 109.688 -1.348 0.060 1.501
O1 P1 #1 O3 6 25 32 0 105.056 109.688 -4.632 0.729 1.501
O1 P1 #1 C1 6 25 1 0 102.833 98.288 4.545 0.611 1.394
O2 P1 #1 O3 32 25 32 0 125.385 122.857 2.528 0.172 1.248
O2 P1 #1 C1 32 25 1 0 112.158 107.891 4.267 0.459 1.186
O3 P1 #1 C1 32 25 1 0 100.706 107.891 -7.185 1.409 1.186
P1 O1 #2 H1 25 6 24 0 105.046 118.533 -13.487 2.648 0.607
C12 O12 #5 H12 37 6 29 0 105.187 105.409 -0.222 0.001 0.726
C1 N1 #6 C2 1 34 1 0 118.553 112.251 6.302 0.718 0.862
C1 N1 #6 H3 1 34 36 0 104.497 111.206 -6.709 0.595 0.576
C1 N1 #6 H4 1 34 36 0 100.497 111.206 -10.709 1.556 0.576
C2 N1 #6 H3 1 34 36 0 114.168 111.206 2.962 0.108 0.576
C2 N1 #6 H4 1 34 36 0 114.134 111.206 2.928 0.106 0.576
H3 N1 #6 H4 36 34 36 0 102.973 107.787 -4.814 0.304 0.578
P1 C1 #7 N1 25 1 34 0 106.435 119.271 -12.836 3.066 0.779
P1 C1 #7 C11 25 1 37 0 116.355 113.945 2.410 0.098 0.784
P1 C1 #7 H2 25 1 5 0 103.207 109.486 -6.279 0.439 0.487
N1 C1 #7 C11 34 1 37 0 112.261 111.275 0.986 0.023 1.075
N1 C1 #7 H2 34 1 5 0 106.063 106.224 -0.161 0.000 0.872
C11 C1 #7 H2 37 1 5 0 111.644 109.491 2.153 0.063 0.627
N1 C2 #8 C3 34 1 1 0 108.000 106.493 1.507 0.058 1.179
N1 C2 #8 C4 34 1 1 0 110.001 106.493 3.508 0.310 1.179
N1 C2 #8 H5 34 1 5 0 107.752 106.224 1.528 0.044 0.872
C3 C2 #8 C4 1 1 1 0 110.943 109.608 1.335 0.033 0.851
C3 C2 #8 H5 1 1 5 0 109.351 110.549 -1.198 0.020 0.636
C4 C2 #8 H5 1 1 5 0 110.699 110.549 0.150 0.000 0.636
C2 C3 #9 H6 1 1 5 0 110.659 110.549 0.110 0.000 0.636
C2 C3 #9 H7 1 1 5 0 110.958 110.549 0.409 0.002 0.636
C2 C3 #9 H8 1 1 5 0 111.529 110.549 0.980 0.013 0.636
H6 C3 #9 H7 5 1 5 0 107.631 108.836 -1.205 0.017 0.516
H6 C3 #9 H8 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H7 C3 #9 H8 5 1 5 0 107.953 108.836 -0.883 0.009 0.516
C2 C4 #10 H9 1 1 5 0 110.481 110.549 -0.068 0.000 0.636
C2 C4 #10 H10 1 1 5 0 111.683 110.549 1.134 0.018 0.636
C2 C4 #10 H11 1 1 5 0 111.507 110.549 0.958 0.013 0.636
H9 C4 #10 H10 5 1 5 0 107.276 108.836 -1.560 0.028 0.516
H9 C4 #10 H11 5 1 5 0 107.782 108.836 -1.054 0.013 0.516
H10 C4 #10 H11 5 1 5 0 107.923 108.836 -0.913 0.009 0.516
C1 C11 #11 C12 1 37 37 0 120.887 120.419 0.468 0.004 0.803
C1 C11 #11 C16 1 37 37 0 120.852 120.419 0.433 0.003 0.803
C12 C11 #11 C16 37 37 37 0 118.251 119.977 -1.726 0.044 0.669
O12 C12 #12 C11 6 37 37 0 119.694 116.495 3.199 0.212 0.968
O12 C12 #12 C13 6 37 37 0 118.425 116.495 1.930 0.078 0.968
C11 C12 #12 C13 37 37 37 0 121.878 119.977 1.901 0.052 0.669
C12 C13 #13 C14 37 37 37 0 119.259 119.977 -0.718 0.008 0.669
C12 C13 #13 H13 37 37 5 0 120.403 120.571 -0.168 0.000 0.563
C14 C13 #13 H13 37 37 5 0 120.331 120.571 -0.240 0.001 0.563
C13 C14 #14 C15 37 37 37 0 120.001 119.977 0.024 0.000 0.669
C13 C14 #14 H14 37 37 5 0 119.961 120.571 -0.610 0.005 0.563
C15 C14 #14 H14 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C14 C15 #15 C16 37 37 37 0 120.251 119.977 0.274 0.001 0.669
C14 C15 #15 H15 37 37 5 0 119.800 120.571 -0.771 0.007 0.563
C16 C15 #15 H15 37 37 5 0 119.948 120.571 -0.623 0.005 0.563
C11 C16 #16 C15 37 37 37 0 120.332 119.977 0.355 0.002 0.669
C11 C16 #16 H16 37 37 5 0 120.814 120.571 0.243 0.001 0.563
C15 C16 #16 H16 37 37 5 0 118.851 120.571 -1.720 0.037 0.563
TOTAL ANGLE STRAIN ENERGY = 14.2263
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 108.340 -1.348 -0.009 0.009 0.300
O2 P1 #1 O1 32 25 6 0 108.340 -1.348 -0.017 0.017 0.300
O1 P1 #1 O3 6 25 32 0 105.056 -4.632 -0.009 0.030 0.300
O3 P1 #1 O1 32 25 6 0 105.056 -4.632 0.003 -0.010 0.300
O1 P1 #1 C1 6 25 1 0 102.833 4.545 -0.009 -0.029 0.300
C1 P1 #1 O1 1 25 6 0 102.833 4.545 0.119 0.407 0.300
O2 P1 #1 O3 32 25 32 0 125.385 2.528 -0.017 -0.033 0.300
O3 P1 #1 O2 32 25 32 0 125.385 2.528 0.003 0.005 0.300
O2 P1 #1 C1 32 25 1 0 112.158 4.267 -0.017 -0.055 0.300
C1 P1 #1 O2 1 25 32 0 112.158 4.267 0.119 0.382 0.300
O3 P1 #1 C1 32 25 1 0 100.706 -7.185 0.003 -0.016 0.300
C1 P1 #1 O3 1 25 32 0 100.706 -7.185 0.119 -0.644 0.300
P1 O1 #2 H1 25 6 24 0 105.046 -13.487 -0.009 0.101 0.350
H1 O1 #2 P1 24 6 25 0 105.046 -13.487 0.001 -0.001 0.050
C12 O12 #5 H12 37 6 29 0 105.187 -0.222 -0.009 0.001 0.241
H12 O12 #5 C12 29 6 37 0 105.187 -0.222 0.021 -0.002 0.130
C1 N1 #6 C2 1 34 1 0 118.553 6.302 0.058 0.187 0.202
C2 N1 #6 C1 1 34 1 0 118.553 6.302 -0.010 -0.031 0.202
C1 N1 #6 H3 1 34 36 0 104.497 -6.709 0.058 -0.157 0.160
H3 N1 #6 C1 36 34 1 0 104.497 -6.709 0.003 0.000 -0.009
C1 N1 #6 H4 1 34 36 0 100.497 -10.709 0.058 -0.251 0.160
H4 N1 #6 C1 36 34 1 0 100.497 -10.709 0.025 0.006 -0.009
C2 N1 #6 H3 1 34 36 0 114.168 2.962 -0.010 -0.012 0.160
H3 N1 #6 C2 36 34 1 0 114.168 2.962 0.003 0.000 -0.009
C2 N1 #6 H4 1 34 36 0 114.134 2.928 -0.010 -0.011 0.160
H4 N1 #6 C2 36 34 1 0 114.134 2.928 0.025 -0.002 -0.009
H3 N1 #6 H4 36 34 36 0 102.973 -4.814 0.003 -0.003 0.087
H4 N1 #6 H3 36 34 36 0 102.973 -4.814 0.025 -0.026 0.087
P1 C1 #7 N1 25 1 34 0 106.435 -12.836 0.119 -1.916 0.500
N1 C1 #7 P1 34 1 25 0 106.435 -12.836 0.058 -0.564 0.300
P1 C1 #7 C11 25 1 37 0 116.355 2.410 0.119 0.360 0.500
C11 C1 #7 P1 37 1 25 0 116.355 2.410 0.020 0.037 0.300
P1 C1 #7 H2 25 1 5 0 103.207 -6.279 0.119 -0.656 0.350
H2 C1 #7 P1 5 1 25 0 103.207 -6.279 0.002 -0.001 0.050
N1 C1 #7 C11 34 1 37 0 112.261 0.986 0.058 0.043 0.300
C11 C1 #7 N1 37 1 34 0 112.261 0.986 0.020 0.015 0.300
N1 C1 #7 H2 34 1 5 0 106.063 -0.161 0.058 -0.008 0.342
H2 C1 #7 N1 5 1 34 0 106.063 -0.161 0.002 0.000 -0.003
C11 C1 #7 H2 37 1 5 0 111.644 2.153 0.020 0.031 0.287
H2 C1 #7 C11 5 1 37 0 111.644 2.153 0.002 0.001 0.074
N1 C2 #8 C3 34 1 1 0 108.000 1.507 -0.010 -0.016 0.436
C3 C2 #8 N1 1 1 34 0 108.000 1.507 0.016 0.015 0.236
N1 C2 #8 C4 34 1 1 0 110.001 3.508 -0.010 -0.037 0.436
C4 C2 #8 N1 1 1 34 0 110.001 3.508 0.015 0.032 0.236
N1 C2 #8 H5 34 1 5 0 107.752 1.528 -0.010 -0.013 0.342
H5 C2 #8 N1 5 1 34 0 107.752 1.528 0.002 0.000 -0.003
C3 C2 #8 C4 1 1 1 0 110.943 1.335 0.016 0.011 0.206
C4 C2 #8 C3 1 1 1 0 110.943 1.335 0.015 0.011 0.206
C3 C2 #8 H5 1 1 5 0 109.351 -1.198 0.016 -0.011 0.227
H5 C2 #8 C3 5 1 1 0 109.351 -1.198 0.002 0.000 0.070
C4 C2 #8 H5 1 1 5 0 110.699 0.150 0.015 0.001 0.227
H5 C2 #8 C4 5 1 1 0 110.699 0.150 0.002 0.000 0.070
C2 C3 #9 H6 1 1 5 0 110.659 0.110 0.016 0.001 0.227
H6 C3 #9 C2 5 1 1 0 110.659 0.110 0.002 0.000 0.070
C2 C3 #9 H7 1 1 5 0 110.958 0.409 0.016 0.004 0.227
H7 C3 #9 C2 5 1 1 0 110.958 0.409 0.003 0.000 0.070
C2 C3 #9 H8 1 1 5 0 111.529 0.980 0.016 0.009 0.227
H8 C3 #9 C2 5 1 1 0 111.529 0.980 0.003 0.000 0.070
H6 C3 #9 H7 5 1 5 0 107.631 -1.205 0.002 -0.001 0.115
H7 C3 #9 H6 5 1 5 0 107.631 -1.205 0.003 -0.001 0.115
H6 C3 #9 H8 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115
H8 C3 #9 H6 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H7 C3 #9 H8 5 1 5 0 107.953 -0.883 0.003 -0.001 0.115
H8 C3 #9 H7 5 1 5 0 107.953 -0.883 0.003 -0.001 0.115
C2 C4 #10 H9 1 1 5 0 110.481 -0.068 0.015 -0.001 0.227
H9 C4 #10 C2 5 1 1 0 110.481 -0.068 0.002 0.000 0.070
C2 C4 #10 H10 1 1 5 0 111.683 1.134 0.015 0.010 0.227
H10 C4 #10 C2 5 1 1 0 111.683 1.134 0.001 0.000 0.070
C2 C4 #10 H11 1 1 5 0 111.507 0.958 0.015 0.008 0.227
H11 C4 #10 C2 5 1 1 0 111.507 0.958 0.003 0.000 0.070
H9 C4 #10 H10 5 1 5 0 107.276 -1.560 0.002 -0.001 0.115
H10 C4 #10 H9 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115
H9 C4 #10 H11 5 1 5 0 107.782 -1.054 0.002 -0.001 0.115
H11 C4 #10 H9 5 1 5 0 107.782 -1.054 0.003 -0.001 0.115
H10 C4 #10 H11 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
H11 C4 #10 H10 5 1 5 0 107.923 -0.913 0.003 -0.001 0.115
C1 C11 #11 C12 1 37 37 0 120.887 0.468 0.020 0.012 0.485
C12 C11 #11 C1 37 37 1 0 120.887 0.468 0.024 0.009 0.311
C1 C11 #11 C16 1 37 37 0 120.852 0.433 0.020 0.011 0.485
C16 C11 #11 C1 37 37 1 0 120.852 0.433 0.028 0.009 0.311
C12 C11 #11 C16 37 37 37 0 118.251 -1.726 0.024 0.043 -0.411
C16 C11 #11 C12 37 37 37 0 118.251 -1.726 0.028 0.049 -0.411
O12 C12 #12 C11 6 37 37 0 119.694 3.199 -0.009 -0.057 0.830
C11 C12 #12 O12 37 37 6 0 119.694 3.199 0.024 0.066 0.339
O12 C12 #12 C13 6 37 37 0 118.425 1.930 -0.009 -0.034 0.830
C13 C12 #12 O12 37 37 6 0 118.425 1.930 0.015 0.024 0.339
C11 C12 #12 C13 37 37 37 0 121.878 1.901 0.024 -0.047 -0.411
C13 C12 #12 C11 37 37 37 0 121.878 1.901 0.015 -0.029 -0.411
C12 C13 #13 C14 37 37 37 0 119.259 -0.718 0.015 0.011 -0.411
C14 C13 #13 C12 37 37 37 0 119.259 -0.718 0.019 0.014 -0.411
C12 C13 #13 H13 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250
H13 C13 #13 C12 5 37 37 0 120.403 -0.168 0.002 0.000 0.279
C14 C13 #13 H13 37 37 5 0 120.331 -0.240 0.019 -0.003 0.250
H13 C13 #13 C14 5 37 37 0 120.331 -0.240 0.002 0.000 0.279
C13 C14 #14 C15 37 37 37 0 120.001 0.024 0.019 0.000 -0.411
C15 C14 #14 C13 37 37 37 0 120.001 0.024 0.021 -0.001 -0.411
C13 C14 #14 H14 37 37 5 0 119.961 -0.610 0.019 -0.007 0.250
H14 C14 #14 C13 5 37 37 0 119.961 -0.610 0.003 -0.001 0.279
C15 C14 #14 H14 37 37 5 0 120.032 -0.539 0.021 -0.007 0.250
H14 C14 #14 C15 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279
C14 C15 #15 C16 37 37 37 0 120.251 0.274 0.021 -0.006 -0.411
C16 C15 #15 C14 37 37 37 0 120.251 0.274 0.023 -0.007 -0.411
C14 C15 #15 H15 37 37 5 0 119.800 -0.771 0.021 -0.010 0.250
H15 C15 #15 C14 5 37 37 0 119.800 -0.771 0.004 -0.002 0.279
C16 C15 #15 H15 37 37 5 0 119.948 -0.623 0.023 -0.009 0.250
H15 C15 #15 C16 5 37 37 0 119.948 -0.623 0.004 -0.002 0.279
C11 C16 #16 C15 37 37 37 0 120.332 0.355 0.028 -0.010 -0.411
C15 C16 #16 C11 37 37 37 0 120.332 0.355 0.023 -0.009 -0.411
C11 C16 #16 H16 37 37 5 0 120.814 0.243 0.028 0.004 0.250
H16 C16 #16 C11 5 37 37 0 120.814 0.243 0.005 0.001 0.279
C15 C16 #16 H16 37 37 5 0 118.851 -1.720 0.023 -0.025 0.250
H16 C16 #16 C15 5 37 37 0 118.851 -1.720 0.005 -0.006 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.8027
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C11 C12 C16 #16 1 37 37 37 1.035 0.001 0.040
C1 C11 C16 C12 #12 1 37 37 37 -1.034 0.001 0.040
C12 C11 C16 C1 #7 37 37 37 1 1.008 0.001 0.040
O12 C12 C11 C13 #13 6 37 37 37 -0.552 0.000 0.048
O12 C12 C13 C11 #11 6 37 37 37 0.546 0.000 0.048
C11 C12 C13 O12 #5 37 37 37 6 -0.565 0.000 0.048
C12 C13 C14 H13 #29 37 37 37 5 0.817 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 -0.826 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.826 0.000 0.015
C13 C14 C15 H14 #30 37 37 37 5 0.733 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 -0.733 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 0.733 0.000 0.015
C14 C15 C16 H15 #31 37 37 37 5 0.364 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 -0.362 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 0.363 0.000 0.015
C11 C16 C15 H16 #32 37 37 37 5 -0.591 0.000 0.015
C11 C16 H16 C15 #15 37 37 5 37 0.594 0.000 0.015
C15 C16 H16 C11 #11 37 37 5 37 -0.582 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0054
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #7 N1 #6 C2 25 1 34 1 0 -149.413 0.129 0.000 0.000 0.250
P1 C1 #7 N1 #6 H3 25 1 34 36 0 82.116 0.075 0.000 0.000 0.250
P1 C1 #7 N1 #6 H4 25 1 34 36 0 -24.367 0.161 0.000 0.000 0.250
P1 C1 #7 C11 #11 C12 25 1 37 37 0 -70.055 0.014 0.000 0.000 0.200
P1 C1 #7 C11 #11 C16 25 1 37 37 0 111.150 0.189 0.000 0.000 0.200
O1 P1 #1 C1 #7 N1 6 25 1 34 0 -85.249 0.113 0.000 0.000 0.300
O1 P1 #1 C1 #7 C11 6 25 1 37 0 40.690 0.070 0.000 0.000 0.300
O1 P1 #1 C1 #7 H2 6 25 1 5 0 163.310 0.089 0.000 0.000 0.495
O2 P1 #1 O1 #2 H1 32 25 6 24 0 -59.243 -6.912 -5.891 -3.332 0.290
O2 P1 #1 C1 #7 N1 32 25 1 34 0 158.569 0.085 0.000 0.000 0.300
O2 P1 #1 C1 #7 C11 32 25 1 37 0 -75.493 0.047 0.000 0.000 0.300
O2 P1 #1 C1 #7 H2 32 25 1 5 0 47.128 -0.046 0.000 -0.130 0.214
O3 P1 #1 O1 #2 H1 32 25 6 24 0 76.886 -6.721 -5.891 -3.332 0.290
O3 P1 #1 C1 #7 N1 32 25 1 34 0 23.064 0.203 0.000 0.000 0.300
O3 P1 #1 C1 #7 C11 32 25 1 37 0 149.002 0.158 0.000 0.000 0.300
O3 P1 #1 C1 #7 H2 32 25 1 5 0 -88.377 -0.032 0.000 -0.130 0.214
O12 C12 #12 C11 #11 C1 6 37 37 1 0 2.559 0.014 0.000 7.000 0.000
O12 C12 #12 C11 #11 C16 6 37 37 37 0 -178.616 0.004 0.000 7.000 0.000
O12 C12 #12 C13 #13 C14 6 37 37 37 0 179.146 0.002 0.000 7.000 0.000
O12 C12 #12 C13 #13 H13 6 37 37 5 0 0.093 0.000 0.000 7.000 0.000
N1 C1 #7 C11 #11 C12 34 1 37 37 0 52.899 0.007 0.000 0.000 0.200
N1 C1 #7 C11 #11 C16 34 1 37 37 0 -125.896 0.195 0.000 0.000 0.200
N1 C2 #8 C3 #9 H6 34 1 1 5 0 179.303 0.000 0.692 -0.530 0.278
N1 C2 #8 C3 #9 H7 34 1 1 5 0 59.893 0.123 0.692 -0.530 0.278
N1 C2 #8 C3 #9 H8 34 1 1 5 0 -60.500 0.115 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H9 34 1 1 5 0 177.651 0.000 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H10 34 1 1 5 0 -63.030 0.084 0.692 -0.530 0.278
N1 C2 #8 C4 #10 H11 34 1 1 5 0 57.810 0.152 0.692 -0.530 0.278
C1 P1 #1 O1 #2 H1 1 25 6 24 0 -178.128 0.002 0.000 0.000 0.650
C1 N1 #6 C2 #8 C3 1 34 1 1 0 -161.748 0.053 0.000 0.000 0.250
C1 N1 #6 C2 #8 C4 1 34 1 1 0 77.039 0.047 0.000 0.000 0.250
C1 N1 #6 C2 #8 H5 1 34 1 5 0 -43.724 0.042 0.000 0.000 0.247
C1 C11 #11 C12 #12 C13 1 37 37 37 0 -176.791 0.022 0.000 7.000 0.000
C1 C11 #11 C16 #16 C15 1 37 37 37 0 177.623 0.012 0.000 7.000 0.000
C1 C11 #11 C16 #16 H16 1 37 37 5 0 -3.065 0.020 0.000 7.000 0.000
C2 N1 #6 C1 #7 C11 1 34 1 37 0 82.208 0.075 0.000 0.000 0.250
C2 N1 #6 C1 #7 H2 1 34 1 5 0 -39.973 0.062 0.000 0.000 0.247
C3 C2 #8 N1 #6 H3 1 1 34 36 0 -37.930 0.056 0.000 0.000 0.187
C3 C2 #8 N1 #6 H4 1 1 34 36 0 80.147 0.047 0.000 0.000 0.187
C3 C2 #8 C4 #10 H9 1 1 1 5 0 58.217 0.033 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H10 1 1 1 5 0 177.536 0.000 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H11 1 1 1 5 0 -61.624 -0.016 0.639 -0.630 0.264
C4 C2 #8 N1 #6 H3 1 1 34 36 0 -159.143 0.050 0.000 0.000 0.187
C4 C2 #8 N1 #6 H4 1 1 34 36 0 -41.066 0.042 0.000 0.000 0.187
C4 C2 #8 C3 #9 H6 1 1 1 5 0 -60.071 0.006 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H7 1 1 1 5 0 -179.481 0.000 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H8 1 1 1 5 0 60.126 0.005 0.639 -0.630 0.264
C11 C1 #7 N1 #6 H3 37 1 34 36 0 -46.263 0.031 0.000 0.000 0.250
C11 C1 #7 N1 #6 H4 37 1 34 36 0 -152.746 0.107 0.000 0.000 0.250
C11 C12 #12 O12 #5 H12 37 37 6 29 0 67.893 2.404 0.000 2.801 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 -1.496 0.005 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.124 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 H15 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C12 C11 #11 C1 #7 H2 37 37 1 5 0 171.852 0.009 0.000 -0.420 0.391
C12 C11 #11 C16 #16 C15 37 37 37 37 0 -1.203 0.003 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 178.109 0.008 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.104 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.050 0.002 0.000 7.000 0.000
C13 C12 #12 O12 #5 H12 37 37 6 29 0 -112.735 2.383 0.000 2.801 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 2.035 0.009 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 37 37 37 0 0.690 0.001 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 -178.891 0.003 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 37 37 37 5 0 -179.450 0.001 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 179.157 0.002 0.000 7.000 0.000
C16 C11 #11 C1 #7 H2 37 37 1 5 0 -6.943 0.372 0.000 -0.420 0.391
C16 C15 #15 C14 #14 H14 37 37 37 5 0 179.843 0.000 0.000 7.000 0.000
H2 C1 #7 N1 #6 H3 5 1 34 36 0 -168.444 0.023 0.000 0.000 0.259
H2 C1 #7 N1 #6 H4 5 1 34 36 0 85.073 0.096 0.000 0.000 0.259
H3 N1 #6 C2 #8 H5 36 34 1 5 0 80.094 0.065 0.000 0.000 0.259
H4 N1 #6 C2 #8 H5 36 34 1 5 0 -161.828 0.054 0.000 0.000 0.259
H5 C2 #8 C3 #9 H6 5 1 1 5 0 62.309 -0.878 0.284 -1.386 0.314
H5 C2 #8 C3 #9 H7 5 1 1 5 0 -57.101 -0.756 0.284 -1.386 0.314
H5 C2 #8 C3 #9 H8 5 1 1 5 0 -177.494 -0.001 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H9 5 1 1 5 0 -63.376 -0.900 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H10 5 1 1 5 0 55.943 -0.726 0.284 -1.386 0.314
H5 C2 #8 C4 #10 H11 5 1 1 5 0 176.783 -0.002 0.284 -1.386 0.314
H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 0.263 0.000 0.000 7.000 0.000
H15 C15 #15 C16 #16 H16 5 37 37 5 0 0.130 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -8.8089
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-88.228 25.702 59.857 -34.156 -105.014 -8.916
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O12 #5 P1 #1 3.394 -0.099 0.347 -0.446 -60.135 3.651 0.138
O12 #5 O1 #2 2.574 1.865 3.103 -1.239 51.980 3.558 0.076
O12 #5 O3 #4 3.995 -0.057 0.019 -0.076 41.534 3.590 0.076
N1 #6 O1 #2 3.422 -0.037 0.218 -0.255 50.117 3.742 0.071
N1 #6 O2 #3 4.056 -0.061 0.028 -0.089 52.202 3.767 0.072
N1 #6 O3 #4 2.711 1.872 3.082 -1.211 77.649 3.767 0.072
N1 #6 O12 #5 2.885 0.759 1.527 -0.769 54.592 3.742 0.071
C1 #7 O12 #5 2.851 0.949 1.780 -0.831 -29.553 3.771 0.068
C2 #8 P1 #1 4.120 -0.113 0.053 -0.166 35.189 3.842 0.131
C2 #8 O3 #4 3.939 -0.065 0.043 -0.108 -39.781 3.795 0.069
C2 #8 O12 #5 3.990 -0.061 0.033 -0.094 -22.014 3.771 0.068
C3 #9 C1 #7 3.849 -0.067 0.091 -0.157 0.000 3.938 0.068
C4 #10 P1 #1 4.473 -0.079 0.018 -0.096 0.000 3.842 0.131
C4 #10 O3 #4 4.078 -0.059 0.027 -0.086 0.000 3.795 0.069
C4 #10 C1 #7 3.231 0.250 0.740 -0.490 0.000 3.938 0.068
C11 #11 O1 #2 3.136 0.399 0.947 -0.548 8.652 3.936 0.063
C11 #11 O2 #3 3.576 -0.022 0.227 -0.248 9.364 3.955 0.064
C11 #11 O3 #4 3.970 -0.064 0.061 -0.126 8.447 3.955 0.064
C11 #11 C2 #8 3.321 0.282 0.785 -0.503 -5.333 4.075 0.067
C11 #11 C3 #9 4.430 -0.054 0.022 -0.077 0.000 4.075 0.067
C11 #11 C4 #10 4.285 -0.061 0.035 -0.096 0.000 4.075 0.067
C12 #12 P1 #1 3.536 0.015 0.567 -0.552 6.712 3.995 0.125
C12 #12 O1 #2 3.070 0.560 1.187 -0.627 -6.771 3.936 0.063
C12 #12 O2 #3 4.372 -0.049 0.017 -0.067 -5.886 3.955 0.064
C12 #12 O3 #4 4.476 -0.044 0.013 -0.057 -5.750 3.955 0.064
C12 #12 N1 #6 3.047 1.032 1.897 -0.864 -6.011 4.055 0.068
C12 #12 C2 #8 3.935 -0.063 0.104 -0.167 3.458 4.075 0.067
C12 #12 C3 #9 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067
C13 #13 P1 #1 4.819 -0.062 0.011 -0.073 -11.983 3.995 0.125
C13 #13 O1 #2 4.196 -0.055 0.027 -0.082 9.047 3.936 0.063
C13 #13 N1 #6 4.343 -0.059 0.028 -0.087 10.272 4.055 0.068
C13 #13 C1 #7 3.814 -0.052 0.153 -0.205 -6.251 4.075 0.067
C14 #14 O12 #5 3.640 -0.041 0.167 -0.209 5.392 3.936 0.063
C14 #14 C1 #7 4.314 -0.060 0.032 -0.092 -7.379 4.075 0.067
C14 #14 C11 #11 2.808 3.778 5.575 -1.796 1.876 4.193 0.068
C15 #15 O12 #5 4.137 -0.058 0.033 -0.090 6.335 3.936 0.063
C15 #15 C1 #7 3.813 -0.052 0.154 -0.205 -6.253 4.075 0.067
C15 #15 C12 #12 2.769 4.323 6.286 -1.962 -1.093 4.193 0.068
C16 #16 P1 #1 3.928 -0.124 0.154 -0.278 -10.998 3.995 0.125
C16 #16 O1 #2 4.294 -0.051 0.020 -0.071 8.844 3.936 0.063
C16 #16 O2 #3 4.139 -0.060 0.036 -0.096 11.297 3.955 0.064
C16 #16 O12 #5 3.656 -0.044 0.158 -0.203 5.367 3.936 0.063
C16 #16 N1 #6 3.656 -0.020 0.247 -0.267 9.133 4.055 0.068
C16 #16 C2 #8 4.083 -0.066 0.065 -0.131 -6.062 4.075 0.067
C16 #16 C13 #13 2.796 3.945 5.793 -1.847 1.969 4.193 0.068
H2 #18 O1 #2 3.648 -0.028 0.011 -0.038 0.000 3.325 0.035
H2 #18 O2 #3 2.926 0.023 0.195 -0.172 0.000 3.368 0.034
H2 #18 O3 #4 3.051 -0.013 0.118 -0.131 0.000 3.368 0.034
H2 #18 C2 #8 2.677 0.488 0.869 -0.382 0.000 3.599 0.028
H2 #18 C4 #10 2.833 0.218 0.484 -0.265 0.000 3.599 0.028
H2 #18 C12 #12 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025
H2 #18 C15 #15 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025
H2 #18 C16 #16 2.639 0.928 1.440 -0.511 0.000 3.793 0.025
H3 #19 P1 #1 3.066 -0.064 0.104 -0.169 42.131 3.174 0.067
H3 #19 O12 #5 2.074 0.041 0.158 -0.117 -37.463 2.469 0.019
H3 #19 C3 #9 2.534 0.336 0.685 -0.349 0.000 3.276 0.033
H3 #19 C4 #10 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033
H3 #19 C11 #11 2.573 0.439 0.823 -0.383 -6.132 3.403 0.031
H3 #19 C12 #12 2.575 0.434 0.815 -0.381 4.697 3.403 0.031
H3 #19 H2 #18 2.927 -0.020 0.011 -0.031 0.000 2.792 0.021
H4 #20 P1 #1 2.487 0.561 1.215 -0.654 51.741 3.174 0.067
H4 #20 O3 #4 1.886 0.260 0.488 -0.228 -73.320 2.494 0.019
H4 #20 C3 #9 2.859 0.017 0.178 -0.160 0.000 3.276 0.033
H4 #20 C4 #10 2.601 0.224 0.519 -0.296 0.000 3.276 0.033
H4 #20 C11 #11 3.298 -0.030 0.047 -0.077 -4.804 3.403 0.031
H4 #20 H2 #18 2.475 0.002 0.094 -0.093 0.000 2.792 0.021
H5 #21 C1 #7 2.707 0.422 0.777 -0.355 0.000 3.599 0.028
H5 #21 C11 #11 2.975 0.202 0.439 -0.237 0.000 3.793 0.025
H5 #21 C12 #12 3.640 -0.023 0.041 -0.064 0.000 3.793 0.025
H5 #21 C16 #16 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025
H5 #21 H2 #18 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022
H5 #21 H3 #19 2.567 -0.013 0.060 -0.073 0.000 2.792 0.021
H6 #22 N1 #6 3.386 -0.026 0.057 -0.083 0.000 3.563 0.030
H6 #22 C4 #10 2.765 0.314 0.623 -0.310 0.000 3.599 0.028
H6 #22 H5 #21 2.511 0.040 0.168 -0.129 0.000 2.970 0.022
H7 #23 N1 #6 2.681 0.444 0.819 -0.375 0.000 3.563 0.030
H7 #23 C4 #10 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H7 #23 H3 #19 2.370 0.034 0.157 -0.123 0.000 2.792 0.021
H7 #23 H5 #21 2.482 0.053 0.192 -0.139 0.000 2.970 0.022
H8 #24 N1 #6 2.694 0.415 0.779 -0.363 0.000 3.563 0.030
H8 #24 C4 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H8 #24 H3 #19 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021
H8 #24 H4 #20 2.721 -0.021 0.029 -0.050 0.000 2.792 0.021
H8 #24 H5 #21 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H9 #25 N1 #6 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H9 #25 C3 #9 2.748 0.343 0.666 -0.323 0.000 3.599 0.028
H9 #25 H5 #21 2.534 0.030 0.151 -0.121 0.000 2.970 0.022
H9 #25 H6 #22 2.549 0.024 0.141 -0.117 0.000 2.970 0.022
H9 #25 H8 #24 3.108 -0.020 0.012 -0.032 0.000 2.970 0.022
H10 #26 N1 #6 2.752 0.307 0.624 -0.317 0.000 3.563 0.030
H10 #26 C1 #7 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H10 #26 C3 #9 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H10 #26 C11 #11 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H10 #26 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H10 #26 H4 #20 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021
H10 #26 H5 #21 2.505 0.042 0.172 -0.131 0.000 2.970 0.022
H11 #27 O3 #4 3.687 -0.027 0.011 -0.038 0.000 3.368 0.034
H11 #27 N1 #6 2.710 0.384 0.734 -0.350 0.000 3.563 0.030
H11 #27 C1 #7 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028
H11 #27 C3 #9 2.791 0.275 0.567 -0.292 0.000 3.599 0.028
H11 #27 H4 #20 2.422 0.015 0.122 -0.107 0.000 2.792 0.021
H11 #27 H5 #21 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H11 #27 H6 #22 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H11 #27 H8 #24 2.611 0.007 0.106 -0.100 0.000 2.970 0.022
H12 #28 P1 #1 2.793 0.019 0.328 -0.309 61.571 3.174 0.067
H12 #28 O1 #2 1.660 1.010 1.497 -0.487 -67.384 2.469 0.019
H12 #28 N1 #6 3.132 -0.033 0.056 -0.089 -42.552 3.252 0.035
H12 #28 C1 #7 2.843 0.023 0.190 -0.166 33.391 3.276 0.033
H12 #28 C11 #11 2.627 0.327 0.662 -0.335 -6.007 3.403 0.031
H12 #28 C13 #13 2.925 0.034 0.201 -0.168 -5.651 3.403 0.031
H12 #28 H1 #17 2.472 -0.018 0.044 -0.062 29.625 2.614 0.022
H12 #28 H3 #19 2.472 -0.018 0.044 -0.062 26.658 2.614 0.022
H13 #29 O12 #5 2.603 0.298 0.644 -0.345 -7.498 3.325 0.035
H13 #29 C11 #11 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025
H13 #29 C15 #15 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025
H13 #29 C16 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #30 C11 #11 3.896 -0.024 0.017 -0.041 -1.812 3.793 0.025
H14 #30 C12 #12 3.387 -0.002 0.100 -0.103 0.897 3.793 0.025
H14 #30 C16 #16 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H14 #30 H13 #29 2.484 0.052 0.190 -0.138 2.211 2.970 0.022
H15 #31 C11 #11 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025
H15 #31 C12 #12 3.857 -0.024 0.020 -0.044 1.052 3.793 0.025
H15 #31 C13 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H15 #31 H14 #30 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H16 #32 C1 #7 2.756 0.330 0.646 -0.317 8.608 3.599 0.028
H16 #32 C12 #12 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025
H16 #32 C13 #13 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H16 #32 C14 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H16 #32 H2 #18 2.412 0.097 0.264 -0.166 0.000 2.970 0.022
H16 #32 H15 #31 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE 981051408
New Structure Name/Conformational Index: COXBAS
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 4
PI PAIR ON O OR S 3
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 S1 #2 S S2 #3 S S3 #4 S
O1 #5 OP O2 #6 OPO2 O3 #7 OPO2 C1 #8 CR
C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR
H1 #13 HC H21 #14 HC H22 #15 HC H32 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC
H52 #21 HC H53 #22 HC H2 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 S1 #2 15 S2 #3 15 S3 #4 15
O1 #5 32 O2 #6 6 O3 #7 6 C1 #8 1
C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1
H1 #13 5 H21 #14 5 H22 #15 5 H32 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5
H52 #21 5 H53 #22 5 H2 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.242 S1 #2 -0.460 S2 #3 -0.460 S3 #4 -0.460
O1 #5 -0.700 O2 #6 -0.551 O3 #7 -0.551 C1 #8 0.460
C2 #9 0.460 C3 #10 0.460 C4 #11 0.280 C5 #12 0.280
H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000 H2 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -5.38668
Bond Stretching 0.19672
Angle Bending 13.79829
Out-of-Plane Bending 0.00000
Stretch-Bend -0.92555
Bond Torsion
Rotatable Bonds 0.29759
Ring Bonds 2.92278
Total Torsion 3.22037
Nonbonded
vdW Repulsion 26.75079
vdW Attraction -20.92875
Net vdW 5.82204
Electrostatic -27.49855
RMS gradient = 2.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #5 25 32 0 1.503 1.510 -0.007 0.034 8.296
P1 #1 O2 #6 25 6 0 1.620 1.630 -0.010 0.040 5.243
P1 #1 O3 #7 25 6 0 1.619 1.630 -0.011 0.050 5.243
P1 #1 C1 #8 25 1 0 1.796 1.810 -0.014 0.041 2.980
S1 #2 C1 #8 15 1 0 1.806 1.805 0.001 0.000 2.893
S1 #2 C2 #9 15 1 0 1.805 1.805 0.000 0.000 2.893
S2 #3 C2 #9 15 1 0 1.800 1.805 -0.005 0.006 2.893
S2 #3 C3 #10 15 1 0 1.800 1.805 -0.005 0.006 2.893
S3 #4 C1 #8 15 1 0 1.807 1.805 0.002 0.001 2.893
S3 #4 C3 #10 15 1 0 1.805 1.805 0.000 0.000 2.893
O2 #6 C4 #11 6 1 0 1.415 1.418 -0.003 0.003 5.047
O3 #7 C5 #12 6 1 0 1.413 1.418 -0.005 0.009 5.047
C1 #8 H1 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #9 H21 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #9 H22 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C3 #10 H32 #16 1 5 0 1.090 1.093 -0.003 0.003 4.766
C3 #10 H2 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #11 H41 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #11 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H51 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H52 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #12 H53 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.1967
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 32 25 6 0 112.294 109.688 2.606 0.219 1.501
O1 P1 #1 O3 32 25 6 0 111.904 109.688 2.216 0.159 1.501
O1 P1 #1 C1 32 25 1 0 116.713 107.891 8.822 1.899 1.186
O2 P1 #1 O3 6 25 6 0 102.143 99.311 2.832 0.305 1.769
O2 P1 #1 C1 6 25 1 0 105.188 98.288 6.900 1.385 1.394
O3 P1 #1 C1 6 25 1 0 107.381 98.288 9.093 2.366 1.394
C1 S1 #2 C2 1 15 1 0 101.078 97.335 3.743 0.495 1.654
C2 S2 #3 C3 1 15 1 0 98.880 97.335 1.545 0.086 1.654
C1 S3 #4 C3 1 15 1 0 101.357 97.335 4.022 0.570 1.654
P1 O2 #6 C4 25 6 1 0 116.750 115.581 1.169 0.033 1.095
P1 O3 #7 C5 25 6 1 0 120.326 115.581 4.745 0.523 1.095
P1 C1 #8 S1 25 1 15 0 112.525 103.308 9.217 1.845 1.059
P1 C1 #8 S3 25 1 15 0 112.524 103.308 9.216 1.845 1.059
P1 C1 #8 H1 25 1 5 0 106.459 109.486 -3.027 0.100 0.487
S1 C1 #8 S3 15 1 15 0 114.384 111.896 2.488 0.153 1.147
S1 C1 #8 H1 15 1 5 0 105.349 109.609 -4.260 0.236 0.576
S3 C1 #8 H1 15 1 5 0 104.665 109.609 -4.944 0.319 0.576
S1 C2 #9 S2 15 1 15 0 112.277 111.896 0.381 0.004 1.147
S1 C2 #9 H21 15 1 5 0 106.716 109.609 -2.893 0.108 0.576
S1 C2 #9 H22 15 1 5 0 112.631 109.609 3.022 0.113 0.576
S2 C2 #9 H21 15 1 5 0 106.917 109.609 -2.692 0.093 0.576
S2 C2 #9 H22 15 1 5 0 111.835 109.609 2.226 0.062 0.576
H21 C2 #9 H22 5 1 5 0 105.948 108.836 -2.888 0.096 0.516
S2 C3 #10 S3 15 1 15 0 112.602 111.896 0.706 0.012 1.147
S2 C3 #10 H32 15 1 5 0 111.757 109.609 2.148 0.057 0.576
S2 C3 #10 H2 15 1 5 0 106.825 109.609 -2.784 0.100 0.576
S3 C3 #10 H32 15 1 5 0 112.683 109.609 3.074 0.117 0.576
S3 C3 #10 H2 15 1 5 0 106.600 109.609 -3.009 0.117 0.576
H32 C3 #10 H2 5 1 5 0 105.813 108.836 -3.023 0.106 0.516
O2 C4 #11 H41 6 1 5 0 108.668 108.577 0.091 0.000 0.781
O2 C4 #11 H42 6 1 5 0 109.905 108.577 1.328 0.030 0.781
O2 C4 #11 H43 6 1 5 0 110.456 108.577 1.879 0.060 0.781
H41 C4 #11 H42 5 1 5 0 108.885 108.836 0.049 0.000 0.516
H41 C4 #11 H43 5 1 5 0 108.892 108.836 0.056 0.000 0.516
H42 C4 #11 H43 5 1 5 0 109.997 108.836 1.161 0.015 0.516
O3 C5 #12 H51 6 1 5 0 108.514 108.577 -0.063 0.000 0.781
O3 C5 #12 H52 6 1 5 0 109.991 108.577 1.414 0.034 0.781
O3 C5 #12 H53 6 1 5 0 111.313 108.577 2.736 0.126 0.781
H51 C5 #12 H52 5 1 5 0 108.543 108.836 -0.293 0.001 0.516
H51 C5 #12 H53 5 1 5 0 108.589 108.836 -0.247 0.001 0.516
H52 C5 #12 H53 5 1 5 0 109.824 108.836 0.988 0.011 0.516
TOTAL ANGLE STRAIN ENERGY = 13.7983
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 32 25 6 0 112.294 2.606 -0.007 -0.015 0.300
O2 P1 #1 O1 6 25 32 0 112.294 2.606 -0.010 -0.020 0.300
O1 P1 #1 O3 32 25 6 0 111.904 2.216 -0.007 -0.012 0.300
O3 P1 #1 O1 6 25 32 0 111.904 2.216 -0.011 -0.019 0.300
O1 P1 #1 C1 32 25 1 0 116.713 8.822 -0.007 -0.050 0.300
C1 P1 #1 O1 1 25 32 0 116.713 8.822 -0.014 -0.091 0.300
O2 P1 #1 O3 6 25 6 0 102.143 2.832 -0.010 -0.022 0.300
O3 P1 #1 O2 6 25 6 0 102.143 2.832 -0.011 -0.024 0.300
O2 P1 #1 C1 6 25 1 0 105.188 6.900 -0.010 -0.053 0.300
C1 P1 #1 O2 1 25 6 0 105.188 6.900 -0.014 -0.071 0.300
O3 P1 #1 C1 6 25 1 0 107.381 9.093 -0.011 -0.078 0.300
C1 P1 #1 O3 1 25 6 0 107.381 9.093 -0.014 -0.094 0.300
C1 S1 #2 C2 1 15 1 0 101.078 3.743 0.001 0.002 0.125
C2 S1 #2 C1 1 15 1 0 101.078 3.743 0.000 0.000 0.125
C2 S2 #3 C3 1 15 1 0 98.880 1.545 -0.005 -0.003 0.125
C3 S2 #3 C2 1 15 1 0 98.880 1.545 -0.005 -0.003 0.125
C1 S3 #4 C3 1 15 1 0 101.357 4.022 0.002 0.003 0.125
C3 S3 #4 C1 1 15 1 0 101.357 4.022 0.000 0.000 0.125
P1 O2 #6 C4 25 6 1 0 116.750 1.169 -0.010 -0.015 0.500
C4 O2 #6 P1 1 6 25 0 116.750 1.169 -0.003 -0.003 0.300
P1 O3 #7 C5 25 6 1 0 120.326 4.745 -0.011 -0.068 0.500
C5 O3 #7 P1 1 6 25 0 120.326 4.745 -0.005 -0.017 0.300
P1 C1 #8 S1 25 1 15 0 112.525 9.217 -0.014 -0.158 0.500
S1 C1 #8 P1 15 1 25 0 112.525 9.217 0.001 0.015 0.500
P1 C1 #8 S3 25 1 15 0 112.524 9.216 -0.014 -0.158 0.500
S3 C1 #8 P1 15 1 25 0 112.524 9.216 0.002 0.027 0.500
P1 C1 #8 H1 25 1 5 0 106.459 -3.027 -0.014 0.036 0.350
H1 C1 #8 P1 5 1 25 0 106.459 -3.027 0.001 0.000 0.050
S1 C1 #8 S3 15 1 15 0 114.384 2.488 0.001 0.004 0.500
S3 C1 #8 S1 15 1 15 0 114.384 2.488 0.002 0.007 0.500
S1 C1 #8 H1 15 1 5 0 105.349 -4.260 0.001 -0.004 0.255
H1 C1 #8 S1 5 1 15 0 105.349 -4.260 0.001 0.000 0.018
S3 C1 #8 H1 15 1 5 0 104.665 -4.944 0.002 -0.007 0.255
H1 C1 #8 S3 5 1 15 0 104.665 -4.944 0.001 0.000 0.018
S1 C2 #9 S2 15 1 15 0 112.277 0.381 0.000 0.000 0.500
S2 C2 #9 S1 15 1 15 0 112.277 0.381 -0.005 -0.002 0.500
S1 C2 #9 H21 15 1 5 0 106.716 -2.893 0.000 0.000 0.255
H21 C2 #9 S1 5 1 15 0 106.716 -2.893 0.001 0.000 0.018
S1 C2 #9 H22 15 1 5 0 112.631 3.022 0.000 0.000 0.255
H22 C2 #9 S1 5 1 15 0 112.631 3.022 -0.002 0.000 0.018
S2 C2 #9 H21 15 1 5 0 106.917 -2.692 -0.005 0.009 0.255
H21 C2 #9 S2 5 1 15 0 106.917 -2.692 0.001 0.000 0.018
S2 C2 #9 H22 15 1 5 0 111.835 2.226 -0.005 -0.007 0.255
H22 C2 #9 S2 5 1 15 0 111.835 2.226 -0.002 0.000 0.018
H21 C2 #9 H22 5 1 5 0 105.948 -2.888 0.001 -0.001 0.115
H22 C2 #9 H21 5 1 5 0 105.948 -2.888 -0.002 0.002 0.115
S2 C3 #10 S3 15 1 15 0 112.602 0.706 -0.005 -0.005 0.500
S3 C3 #10 S2 15 1 15 0 112.602 0.706 0.000 0.000 0.500
S2 C3 #10 H32 15 1 5 0 111.757 2.148 -0.005 -0.007 0.255
H32 C3 #10 S2 5 1 15 0 111.757 2.148 -0.003 0.000 0.018
S2 C3 #10 H2 15 1 5 0 106.825 -2.784 -0.005 0.009 0.255
H2 C3 #10 S2 5 1 15 0 106.825 -2.784 0.001 0.000 0.018
S3 C3 #10 H32 15 1 5 0 112.683 3.074 0.000 0.000 0.255
H32 C3 #10 S3 5 1 15 0 112.683 3.074 -0.003 0.000 0.018
S3 C3 #10 H2 15 1 5 0 106.600 -3.009 0.000 0.000 0.255
H2 C3 #10 S3 5 1 15 0 106.600 -3.009 0.001 0.000 0.018
H32 C3 #10 H2 5 1 5 0 105.813 -3.023 -0.003 0.002 0.115
H2 C3 #10 H32 5 1 5 0 105.813 -3.023 0.001 -0.001 0.115
O2 C4 #11 H41 6 1 5 0 108.668 0.091 -0.003 0.000 0.436
H41 C4 #11 O2 5 1 6 0 108.668 0.091 0.000 0.000 0.013
O2 C4 #11 H42 6 1 5 0 109.905 1.328 -0.003 -0.004 0.436
H42 C4 #11 O2 5 1 6 0 109.905 1.328 0.000 0.000 0.013
O2 C4 #11 H43 6 1 5 0 110.456 1.879 -0.003 -0.006 0.436
H43 C4 #11 O2 5 1 6 0 110.456 1.879 0.000 0.000 0.013
H41 C4 #11 H42 5 1 5 0 108.885 0.049 0.000 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.885 0.049 0.000 0.000 0.115
H41 C4 #11 H43 5 1 5 0 108.892 0.056 0.000 0.000 0.115
H43 C4 #11 H41 5 1 5 0 108.892 0.056 0.000 0.000 0.115
H42 C4 #11 H43 5 1 5 0 109.997 1.161 0.000 0.000 0.115
H43 C4 #11 H42 5 1 5 0 109.997 1.161 0.000 0.000 0.115
O3 C5 #12 H51 6 1 5 0 108.514 -0.063 -0.005 0.000 0.436
H51 C5 #12 O3 5 1 6 0 108.514 -0.063 0.000 0.000 0.013
O3 C5 #12 H52 6 1 5 0 109.991 1.414 -0.005 -0.008 0.436
H52 C5 #12 O3 5 1 6 0 109.991 1.414 -0.001 0.000 0.013
O3 C5 #12 H53 6 1 5 0 111.313 2.736 -0.005 -0.015 0.436
H53 C5 #12 O3 5 1 6 0 111.313 2.736 0.000 0.000 0.013
H51 C5 #12 H52 5 1 5 0 108.543 -0.293 0.000 0.000 0.115
H52 C5 #12 H51 5 1 5 0 108.543 -0.293 -0.001 0.000 0.115
H51 C5 #12 H53 5 1 5 0 108.589 -0.247 0.000 0.000 0.115
H53 C5 #12 H51 5 1 5 0 108.589 -0.247 0.000 0.000 0.115
H52 C5 #12 H53 5 1 5 0 109.824 0.988 -0.001 0.000 0.115
H53 C5 #12 H52 5 1 5 0 109.824 0.988 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9255
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O2 #6 C4 #11 H41 25 6 1 5 0 -171.744 0.003 0.000 0.000 0.061
P1 O2 #6 C4 #11 H42 25 6 1 5 0 69.198 0.003 0.000 0.000 0.061
P1 O2 #6 C4 #11 H43 25 6 1 5 0 -52.352 0.002 0.000 0.000 0.061
P1 O3 #7 C5 #12 H51 25 6 1 5 0 -161.597 0.013 0.000 0.000 0.061
P1 O3 #7 C5 #12 H52 25 6 1 5 0 79.802 0.015 0.000 0.000 0.061
P1 O3 #7 C5 #12 H53 25 6 1 5 0 -42.157 0.012 0.000 0.000 0.061
P1 C1 #8 S1 #2 C2 25 1 15 1 0 -67.548 0.015 0.000 0.000 0.400
P1 C1 #8 S3 #4 C3 25 1 15 1 0 68.001 0.017 0.000 0.000 0.400
S1 C1 #8 P1 #1 O1 15 1 25 32 0 67.714 0.012 0.000 0.000 0.300
S1 C1 #8 P1 #1 O2 15 1 25 6 0 -167.070 0.033 0.000 0.000 0.300
S1 C1 #8 P1 #1 O3 15 1 25 6 0 -58.808 0.000 0.000 0.000 0.300
S1 C1 #8 S3 #4 C3 15 1 15 1 0 -62.039 0.001 0.000 0.000 0.400
S1 C2 #9 S2 #3 C3 15 1 15 1 0 70.198 0.028 0.000 0.000 0.400
S2 C2 #9 S1 #2 C1 15 1 15 1 0 -67.066 0.014 0.000 0.000 0.400
S2 C3 #10 S3 #4 C1 15 1 15 1 0 66.074 0.010 0.000 0.000 0.400
S3 C1 #8 P1 #1 O1 15 1 25 32 0 -63.270 0.002 0.000 0.000 0.300
S3 C1 #8 P1 #1 O2 15 1 25 6 0 61.946 0.001 0.000 0.000 0.300
S3 C1 #8 P1 #1 O3 15 1 25 6 0 170.208 0.019 0.000 0.000 0.300
S3 C1 #8 S1 #2 C2 15 1 15 1 0 62.491 0.002 0.000 0.000 0.400
S3 C3 #10 S2 #3 C2 15 1 15 1 0 -69.674 0.025 0.000 0.000 0.400
O1 P1 #1 O2 #6 C4 32 25 6 1 0 -41.340 1.588 1.205 0.914 0.612
O1 P1 #1 O3 #7 C5 32 25 6 1 0 176.555 0.009 1.205 0.914 0.612
O1 P1 #1 C1 #8 H1 32 25 1 5 0 -177.368 0.001 0.000 -0.130 0.214
O2 P1 #1 O3 #7 C5 6 25 6 1 0 56.241 0.008 0.000 0.000 0.777
O2 P1 #1 C1 #8 H1 6 25 1 5 0 -52.152 0.021 0.000 0.000 0.495
O3 P1 #1 O2 #6 C4 6 25 6 1 0 78.703 0.172 0.000 0.000 0.777
O3 P1 #1 C1 #8 H1 6 25 1 5 0 56.110 0.005 0.000 0.000 0.495
C1 P1 #1 O2 #6 C4 1 25 6 1 0 -169.271 0.012 -1.704 -0.452 0.556
C1 P1 #1 O3 #7 C5 1 25 6 1 0 -54.133 -1.635 -1.704 -0.452 0.556
C1 S1 #2 C2 #9 H21 1 15 1 5 0 176.103 0.005 1.143 -0.231 0.447
C1 S1 #2 C2 #9 H22 1 15 1 5 0 60.252 0.681 1.143 -0.231 0.447
C1 S3 #4 C3 #10 H32 1 15 1 5 0 -61.455 0.667 1.143 -0.231 0.447
C1 S3 #4 C3 #10 H2 1 15 1 5 0 -177.101 0.003 1.143 -0.231 0.447
C2 S1 #2 C1 #8 H1 1 15 1 5 0 176.863 0.003 1.143 -0.231 0.447
C2 S2 #3 C3 #10 H32 1 15 1 5 0 58.344 0.705 1.143 -0.231 0.447
C2 S2 #3 C3 #10 H2 1 15 1 5 0 173.635 0.013 1.143 -0.231 0.447
C3 S2 #3 C2 #9 H21 1 15 1 5 0 -173.091 0.015 1.143 -0.231 0.447
C3 S2 #3 C2 #9 H22 1 15 1 5 0 -57.544 0.716 1.143 -0.231 0.447
C3 S3 #4 C1 #8 H1 1 15 1 5 0 -176.812 0.003 1.143 -0.231 0.447
TOTAL TORSION STRAIN ENERGY = 3.2204
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.379 5.822 26.751 -20.929 -27.499 0.298
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #3 P1 #1 4.312 -0.217 0.126 -0.343 -43.504 4.109 0.236
O1 #5 S1 #2 3.591 0.028 0.575 -0.547 22.025 4.075 0.120
O1 #5 S2 #3 3.994 -0.119 0.155 -0.274 26.438 4.075 0.120
O1 #5 S3 #4 3.547 0.072 0.665 -0.592 22.293 4.075 0.120
O2 #6 S1 #2 4.335 -0.101 0.049 -0.151 14.400 4.057 0.117
O2 #6 S3 #4 3.356 0.364 1.165 -0.800 18.541 4.057 0.117
O3 #7 S1 #2 3.366 0.340 1.124 -0.784 18.484 4.057 0.117
O3 #7 S3 #4 4.369 -0.099 0.045 -0.143 14.290 4.057 0.117
C1 #8 S2 #3 3.413 0.522 1.478 -0.956 -15.217 4.180 0.128
C2 #9 P1 #1 3.423 -0.006 0.550 -0.556 40.979 3.842 0.131
C2 #9 S3 #4 3.400 0.563 1.543 -0.980 -15.275 4.180 0.128
C2 #9 O1 #5 3.212 0.122 0.530 -0.408 -32.777 3.795 0.069
C2 #9 O3 #7 4.123 -0.054 0.021 -0.076 -20.176 3.771 0.068
C3 #10 P1 #1 3.437 -0.017 0.524 -0.541 40.819 3.842 0.131
C3 #10 S1 #2 3.401 0.560 1.537 -0.978 -15.270 4.180 0.128
C3 #10 O1 #5 3.184 0.154 0.587 -0.432 -33.066 3.795 0.069
C3 #10 O2 #6 4.167 -0.052 0.019 -0.071 -19.967 3.771 0.068
C4 #11 S3 #4 4.580 -0.102 0.039 -0.141 -9.238 4.180 0.128
C4 #11 O1 #5 2.980 0.556 1.218 -0.662 -16.109 3.795 0.069
C4 #11 O3 #7 3.172 0.142 0.560 -0.418 -11.929 3.771 0.068
C4 #11 C1 #8 4.043 -0.066 0.048 -0.114 7.838 3.938 0.068
C5 #12 S1 #2 3.819 -0.065 0.398 -0.462 -11.056 4.180 0.128
C5 #12 S3 #4 4.842 -0.079 0.019 -0.098 -8.743 4.180 0.128
C5 #12 O1 #5 3.898 -0.067 0.049 -0.116 -12.365 3.795 0.069
C5 #12 O2 #6 2.999 0.446 1.047 -0.601 -12.607 3.771 0.068
C5 #12 C1 #8 3.195 0.313 0.840 -0.527 9.886 3.938 0.068
C5 #12 C4 #11 3.762 -0.062 0.121 -0.183 6.830 3.938 0.068
H1 #13 S2 #3 4.362 -0.033 0.011 -0.045 0.000 3.929 0.044
H1 #13 O1 #5 3.668 -0.028 0.011 -0.039 0.000 3.368 0.034
H1 #13 O2 #6 2.817 0.060 0.268 -0.207 0.000 3.325 0.035
H1 #13 O3 #7 2.896 0.021 0.194 -0.174 0.000 3.325 0.035
H1 #13 C2 #9 3.735 -0.027 0.017 -0.044 0.000 3.599 0.028
H1 #13 C3 #10 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028
H1 #13 C5 #12 2.820 0.235 0.508 -0.273 0.000 3.599 0.028
H21 #14 C1 #8 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028
H21 #14 C3 #10 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028
H22 #15 P1 #1 3.010 0.032 0.326 -0.294 0.000 3.449 0.061
H22 #15 S3 #4 3.736 -0.039 0.084 -0.124 0.000 3.929 0.044
H22 #15 O1 #5 2.419 0.913 1.498 -0.585 0.000 3.368 0.034
H22 #15 C1 #8 3.000 0.074 0.257 -0.183 0.000 3.599 0.028
H22 #15 C3 #10 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H32 #16 P1 #1 3.038 0.015 0.291 -0.277 0.000 3.449 0.061
H32 #16 S1 #2 3.752 -0.040 0.080 -0.120 0.000 3.929 0.044
H32 #16 O1 #5 2.393 1.031 1.658 -0.626 0.000 3.368 0.034
H32 #16 C1 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028
H32 #16 C2 #9 2.908 0.140 0.364 -0.224 0.000 3.599 0.028
H32 #16 H22 #15 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022
H41 #17 P1 #1 3.514 -0.060 0.048 -0.107 0.000 3.449 0.061
H42 #18 P1 #1 2.902 0.125 0.497 -0.372 0.000 3.449 0.061
H42 #18 O1 #5 2.763 0.128 0.377 -0.249 0.000 3.368 0.034
H43 #19 P1 #1 2.777 0.321 0.815 -0.495 0.000 3.449 0.061
H43 #19 O1 #5 3.107 -0.022 0.095 -0.117 0.000 3.368 0.034
H43 #19 O3 #7 2.814 0.062 0.271 -0.209 0.000 3.325 0.035
H43 #19 C5 #12 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H51 #20 P1 #1 3.524 -0.059 0.046 -0.105 0.000 3.449 0.061
H52 #21 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061
H52 #21 S1 #2 3.257 0.133 0.434 -0.301 0.000 3.929 0.044
H52 #21 O2 #6 3.647 -0.028 0.011 -0.039 0.000 3.325 0.035
H52 #21 C1 #8 2.992 0.078 0.265 -0.186 0.000 3.599 0.028
H52 #21 H1 #13 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H53 #22 P1 #1 2.790 0.295 0.776 -0.480 0.000 3.449 0.061
H53 #22 S1 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044
H53 #22 O2 #6 2.544 0.420 0.820 -0.400 0.000 3.325 0.035
H53 #22 C1 #8 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028
H53 #22 C4 #11 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H53 #22 H1 #13 2.755 -0.015 0.055 -0.070 0.000 2.970 0.022
H2 #23 C1 #8 3.751 -0.026 0.016 -0.043 0.000 3.599 0.028
H2 #23 C2 #9 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER 981051408
New Structure Name/Conformational Index: COXZEU
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 NC=N
N3 #5 NC=N C1 #6 CGD C2 #7 CSS C3 #8 CR
H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HNCN
H5 #13 HNCN H6 #14 HNCN H7 #15 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 40
N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 1
H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 28
H5 #13 28 H6 #14 28 H7 #15 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H6 #14 0.000 H7 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.850
N3 #5 -0.850 C1 #6 0.550 C2 #7 0.732 C3 #8 0.230
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.400
H5 #13 0.400 H6 #14 0.400 H7 #15 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -142.02635
Bond Stretching 0.62356
Angle Bending 5.60233
Out-of-Plane Bending -2.09270
Stretch-Bend 0.04793
Bond Torsion
Rotatable Bonds 15.06572
Ring Bonds 0.00000
Total Torsion 15.06572
Nonbonded
vdW Repulsion 13.56153
vdW Attraction -8.98780
Net vdW 4.57372
Electrostatic -165.84691
RMS gradient = 3.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #7 15 3 0 1.776 1.748 0.028 0.189 3.536
S1 #1 C3 #8 15 1 0 1.806 1.805 0.001 0.000 2.893
S2 #2 C2 #7 16 3 0 1.684 1.665 0.019 0.115 4.735
N1 #3 C1 #6 9 3 0 1.287 1.290 -0.003 0.006 10.077
N1 #3 C2 #7 9 3 1 1.372 1.364 0.008 0.025 6.273
N2 #4 C1 #6 40 3 0 1.353 1.370 -0.017 0.131 6.110
N2 #4 H4 #12 40 28 0 1.015 1.018 -0.003 0.005 6.576
N2 #4 H6 #14 40 28 0 1.014 1.018 -0.004 0.006 6.576
N3 #5 C1 #6 40 3 0 1.353 1.370 -0.017 0.137 6.110
N3 #5 H5 #13 40 28 0 1.014 1.018 -0.004 0.008 6.576
N3 #5 H7 #15 40 28 0 1.016 1.018 -0.002 0.001 6.576
C3 #8 H1 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #8 H2 #10 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #8 H3 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.6236
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 3 15 1 0 99.003 97.326 1.677 0.081 1.325
C1 N1 #3 C2 3 9 3 1 118.326 111.488 6.838 1.175 1.204
C1 N2 #4 H4 3 40 28 0 115.687 114.808 0.879 0.012 0.700
C1 N2 #4 H6 3 40 28 0 112.935 114.808 -1.873 0.055 0.700
H4 N2 #4 H6 28 40 28 0 110.653 109.160 1.493 0.027 0.560
C1 N3 #5 H5 3 40 28 0 112.363 114.808 -2.445 0.093 0.700
C1 N3 #5 H7 3 40 28 0 110.532 114.808 -4.276 0.289 0.700
H5 N3 #5 H7 28 40 28 0 110.103 109.160 0.943 0.011 0.560
N1 C1 #6 N2 9 3 40 0 130.422 128.078 2.344 0.100 0.844
N1 C1 #6 N3 9 3 40 0 119.912 128.078 -8.166 1.304 0.844
N2 C1 #6 N3 40 3 40 0 109.666 117.002 -7.336 1.421 1.146
S1 C2 #7 S2 15 3 16 0 119.047 124.329 -5.282 0.622 0.981
S1 C2 #7 N1 15 3 9 1 117.003 118.787 -1.784 0.074 1.042
S2 C2 #7 N1 16 3 9 1 123.939 127.665 -3.726 0.292 0.936
S1 C3 #8 H1 15 1 5 0 110.642 109.609 1.033 0.013 0.576
S1 C3 #8 H2 15 1 5 0 109.114 109.609 -0.495 0.003 0.576
S1 C3 #8 H3 15 1 5 0 110.845 109.609 1.236 0.019 0.576
H1 C3 #8 H2 5 1 5 0 108.446 108.836 -0.390 0.002 0.516
H1 C3 #8 H3 5 1 5 0 109.490 108.836 0.654 0.005 0.516
H2 C3 #8 H3 5 1 5 0 108.236 108.836 -0.600 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 5.6023
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C3 3 15 1 0 99.003 1.677 0.028 0.035 0.300
C3 S1 #1 C2 1 15 3 0 99.003 1.677 0.001 0.001 0.300
C1 N1 #3 C2 3 9 3 1 118.326 6.838 -0.003 -0.015 0.300
C2 N1 #3 C1 3 9 3 1 118.326 6.838 0.008 0.039 0.300
C1 N2 #4 H4 3 40 28 0 115.687 0.879 -0.017 -0.009 0.228
H4 N2 #4 C1 28 40 3 0 115.687 0.879 -0.003 -0.001 0.104
C1 N2 #4 H6 3 40 28 0 112.935 -1.873 -0.017 0.018 0.228
H6 N2 #4 C1 28 40 3 0 112.935 -1.873 -0.004 0.002 0.104
H4 N2 #4 H6 28 40 28 0 110.653 1.493 -0.003 -0.001 0.094
H6 N2 #4 H4 28 40 28 0 110.653 1.493 -0.004 -0.001 0.094
C1 N3 #5 H5 3 40 28 0 112.363 -2.445 -0.017 0.024 0.228
H5 N3 #5 C1 28 40 3 0 112.363 -2.445 -0.004 0.003 0.104
C1 N3 #5 H7 3 40 28 0 110.532 -4.276 -0.017 0.042 0.228
H7 N3 #5 C1 28 40 3 0 110.532 -4.276 -0.002 0.002 0.104
H5 N3 #5 H7 28 40 28 0 110.103 0.943 -0.004 -0.001 0.094
H7 N3 #5 H5 28 40 28 0 110.103 0.943 -0.002 0.000 0.094
N1 C1 #6 N2 9 3 40 0 130.422 2.344 -0.003 -0.012 0.680
N2 C1 #6 N1 40 3 9 0 130.422 2.344 -0.017 -0.026 0.260
N1 C1 #6 N3 9 3 40 0 119.912 -8.166 -0.003 0.041 0.680
N3 C1 #6 N1 40 3 9 0 119.912 -8.166 -0.017 0.092 0.260
N2 C1 #6 N3 40 3 40 0 109.666 -7.336 -0.017 0.151 0.482
N3 C1 #6 N2 40 3 40 0 109.666 -7.336 -0.017 0.154 0.482
S1 C2 #7 S2 15 3 16 0 119.047 -5.282 0.028 -0.186 0.500
S2 C2 #7 S1 16 3 15 0 119.047 -5.282 0.019 -0.124 0.500
S1 C2 #7 N1 15 3 9 1 117.003 -1.784 0.028 -0.063 0.500
N1 C2 #7 S1 9 3 15 1 117.003 -1.784 0.008 -0.010 0.300
S2 C2 #7 N1 16 3 9 1 123.939 -3.726 0.019 -0.088 0.500
N1 C2 #7 S2 9 3 16 1 123.939 -3.726 0.008 -0.021 0.300
S1 C3 #8 H1 15 1 5 0 110.642 1.033 0.001 0.001 0.255
H1 C3 #8 S1 5 1 15 0 110.642 1.033 0.000 0.000 0.018
S1 C3 #8 H2 15 1 5 0 109.114 -0.495 0.001 0.000 0.255
H2 C3 #8 S1 5 1 15 0 109.114 -0.495 0.000 0.000 0.018
S1 C3 #8 H3 15 1 5 0 110.845 1.236 0.001 0.001 0.255
H3 C3 #8 S1 5 1 15 0 110.845 1.236 0.000 0.000 0.018
H1 C3 #8 H2 5 1 5 0 108.446 -0.390 0.000 0.000 0.115
H2 C3 #8 H1 5 1 5 0 108.446 -0.390 0.000 0.000 0.115
H1 C3 #8 H3 5 1 5 0 109.490 0.654 0.000 0.000 0.115
H3 C3 #8 H1 5 1 5 0 109.490 0.654 0.000 0.000 0.115
H2 C3 #8 H3 5 1 5 0 108.236 -0.600 0.000 0.000 0.115
H3 C3 #8 H2 5 1 5 0 108.236 -0.600 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0479
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N2 H4 H6 #14 3 40 28 28 -45.751 -0.321 -0.007
C1 N2 H6 H4 #12 3 40 28 28 44.502 -0.304 -0.007
H4 N2 H6 C1 #6 28 40 28 3 -43.619 -0.292 -0.007
C1 N3 H5 H7 #15 3 40 28 28 51.401 -0.405 -0.007
C1 N3 H7 H5 #13 3 40 28 28 -50.514 -0.392 -0.007
H5 N3 H7 C1 #6 28 40 28 3 50.322 -0.389 -0.007
N1 C1 N2 N3 #5 9 3 40 40 0.292 0.000 0.057
N1 C1 N3 N2 #4 9 3 40 40 -0.257 0.000 0.057
N2 C1 N3 N1 #3 40 3 40 9 0.236 0.000 0.057
S1 C2 S2 N1 #3 15 3 16 9 1.052 0.003 0.130
S1 C2 N1 S2 #2 15 3 9 16 -1.032 0.003 0.130
S2 C2 N1 S1 #1 16 3 9 15 1.108 0.004 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0927
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #7 N1 #3 C1 15 3 9 3 1 -82.751 1.771 0.000 1.800 0.000
S2 C2 #7 S1 #1 C3 16 3 15 1 0 134.003 0.736 0.000 1.423 0.000
S2 C2 #7 N1 #3 C1 16 3 9 3 1 98.493 1.761 0.000 1.800 0.000
N1 C1 #6 N2 #4 H4 9 3 40 28 0 15.280 1.419 1.496 4.369 -0.417
N1 C1 #6 N2 #4 H6 9 3 40 28 0 144.220 1.364 1.496 4.369 -0.417
N1 C1 #6 N3 #5 H5 9 3 40 28 0 134.248 2.106 1.496 4.369 -0.417
N1 C1 #6 N3 #5 H7 9 3 40 28 0 10.816 1.252 1.496 4.369 -0.417
N1 C2 #7 S1 #1 C3 9 3 15 1 2 -44.816 0.707 0.000 1.423 0.000
N2 C1 #6 N1 #3 C2 40 3 9 3 0 1.121 0.006 0.000 16.000 0.000
N2 C1 #6 N3 #5 H5 40 3 40 28 0 -45.479 1.859 0.178 3.149 0.778
N2 C1 #6 N3 #5 H7 40 3 40 28 0 -168.912 0.182 0.178 3.149 0.778
N3 C1 #6 N1 #3 C2 40 3 9 3 0 -178.542 0.010 0.000 16.000 0.000
N3 C1 #6 N2 #4 H4 40 3 40 28 0 -165.031 0.327 0.178 3.149 0.778
N3 C1 #6 N2 #4 H6 40 3 40 28 0 -36.090 1.521 0.178 3.149 0.778
C2 S1 #1 C3 #8 H1 3 15 1 5 0 -53.494 0.011 0.000 0.000 0.400
C2 S1 #1 C3 #8 H2 3 15 1 5 0 -172.729 0.014 0.000 0.000 0.400
C2 S1 #1 C3 #8 H3 3 15 1 5 0 68.170 0.018 0.000 0.000 0.400
TOTAL TORSION STRAIN ENERGY = 15.0657
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-146.207 4.574 13.562 -8.988 -165.847 15.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 S1 #1 3.535 0.208 0.960 -0.752 29.208 4.162 0.130
N2 #4 S2 #2 3.826 0.040 0.595 -0.555 27.671 4.358 0.119
N3 #5 S1 #1 4.544 -0.105 0.042 -0.146 22.797 4.162 0.130
N3 #5 S2 #2 4.689 -0.101 0.046 -0.147 22.631 4.358 0.119
C1 #6 S1 #1 3.333 0.873 2.029 -1.156 -15.020 4.198 0.129
C1 #6 S2 #2 3.499 0.752 1.794 -1.042 -14.667 4.387 0.120
C2 #7 N2 #4 2.821 1.908 3.112 -1.204 -53.978 3.938 0.070
C2 #7 N3 #5 3.534 -0.014 0.269 -0.282 -43.241 3.938 0.070
C3 #8 S2 #2 4.156 -0.104 0.225 -0.329 -5.176 4.372 0.118
C3 #8 N1 #3 2.962 0.810 1.591 -0.780 -12.572 3.867 0.069
C3 #8 N2 #4 4.384 -0.050 0.016 -0.066 -14.643 3.914 0.070
C3 #8 C1 #6 3.742 -0.058 0.139 -0.196 11.076 3.961 0.068
H1 #9 S2 #2 4.035 -0.037 0.056 -0.093 0.000 4.159 0.038
H1 #9 N1 #3 3.059 0.012 0.159 -0.147 0.000 3.489 0.031
H1 #9 C2 #7 2.844 0.233 0.502 -0.269 0.000 3.633 0.027
H2 #10 C2 #7 3.702 -0.027 0.022 -0.049 0.000 3.633 0.027
H3 #11 S2 #2 4.599 -0.029 0.010 -0.039 0.000 4.159 0.038
H3 #11 N1 #3 2.732 0.263 0.568 -0.305 0.000 3.489 0.031
H3 #11 N3 #5 3.846 -0.025 0.011 -0.036 0.000 3.563 0.030
H3 #11 C1 #6 3.255 -0.004 0.108 -0.112 0.000 3.633 0.027
H3 #11 C2 #7 2.984 0.100 0.297 -0.197 0.000 3.633 0.027
H4 #12 S1 #1 2.936 -0.027 0.016 -0.043 -16.504 2.793 0.030
H4 #12 N1 #3 2.640 -0.017 0.012 -0.029 -24.476 2.561 0.018
H4 #12 C2 #7 2.550 0.336 0.684 -0.348 37.399 3.299 0.033
H5 #13 N2 #4 2.375 -0.009 0.054 -0.063 -34.921 2.602 0.017
H6 #14 N3 #5 2.330 -0.003 0.068 -0.071 -35.583 2.602 0.017
H6 #14 H5 #13 2.375 -0.009 0.071 -0.081 21.908 2.614 0.022
H7 #15 N1 #3 2.365 -0.011 0.048 -0.059 -27.271 2.561 0.018
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) 981051408
New Structure Name/Conformational Index: COYMOS
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NC=C C1 #6 C=ON C2 #7 C=ON C3 #8 CR3R
C4 #9 CR3R C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB H11 #16 HNCO
H21 #17 HNCO H12 #18 HNCO H22 #19 HNCO H13 #20 HC
H23 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 22
C4 #9 22 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 H11 #16 28
H21 #17 28 H12 #18 28 H22 #19 28 H13 #20 5
H23 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H11 #16 0.000
H21 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.800 N2 #4 -0.800
N3 #5 -0.438 C1 #6 0.630 C2 #7 0.630 C3 #8 -0.031
C4 #9 0.169 C5 #10 0.100 C6 #11 -0.150 C7 #12 -0.150
C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H11 #16 0.370
H21 #17 0.370 H12 #18 0.370 H22 #19 0.370 H13 #20 0.100
H23 #21 0.100 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
H9 #25 0.150 H10 #26 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 2.84236
Bond Stretching 2.84052
Angle Bending 7.63151
Out-of-Plane Bending -2.26738
Stretch-Bend 0.16873
Bond Torsion
Rotatable Bonds 13.24123
Ring Bonds 4.22477
Total Torsion 17.46600
Nonbonded
vdW Repulsion 49.29941
vdW Attraction -27.34287
Net vdW 21.95654
Electrostatic -44.95355
RMS gradient = 2.63E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #6 7 3 0 1.226 1.222 0.004 0.013 12.950
O2 #2 C2 #7 7 3 0 1.224 1.222 0.002 0.003 12.950
N1 #3 C1 #6 10 3 0 1.369 1.369 0.000 0.000 5.829
N1 #3 H11 #16 10 28 0 1.011 1.015 -0.004 0.007 6.663
N1 #3 H21 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663
N2 #4 C2 #7 10 3 0 1.370 1.369 0.001 0.000 5.829
N2 #4 H12 #18 10 28 0 1.013 1.015 -0.002 0.002 6.663
N2 #4 H22 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663
N3 #5 C3 #8 40 22 0 1.457 1.459 -0.002 0.001 4.188
N3 #5 C4 #9 40 22 0 1.507 1.459 0.048 0.632 4.188
N3 #5 C5 #10 40 37 0 1.418 1.398 0.020 0.174 6.168
C1 #6 C4 #9 3 22 0 1.493 1.465 0.028 0.245 4.593
C2 #7 C4 #9 3 22 0 1.497 1.465 0.032 0.321 4.593
C3 #8 C4 #9 22 22 0 1.514 1.499 0.015 0.062 3.969
C3 #8 H13 #20 22 5 0 1.083 1.082 0.001 0.000 5.191
C3 #8 H23 #21 22 5 0 1.080 1.082 -0.002 0.002 5.191
C5 #10 C6 #11 37 37 0 1.405 1.374 0.031 0.372 5.573
C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573
C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.207 5.573
C6 #11 H6 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.107 5.573
C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C8 #13 C9 #14 37 37 0 1.392 1.374 0.018 0.123 5.573
C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C9 #14 C10 #15 37 37 0 1.400 1.374 0.026 0.251 5.573
C9 #14 H9 #25 37 5 0 1.087 1.084 0.003 0.005 5.306
C10 #15 H10 #26 37 5 0 1.087 1.084 0.003 0.003 5.306
TOTAL BOND STRAIN ENERGY = 2.8405
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 H11 3 10 28 0 116.730 120.277 -3.547 0.162 0.575
C1 N1 #3 H21 3 10 28 0 120.797 120.277 0.520 0.003 0.575
H11 N1 #3 H21 28 10 28 0 118.076 115.630 2.446 0.056 0.435
C2 N2 #4 H12 3 10 28 0 118.203 120.277 -2.074 0.055 0.575
C2 N2 #4 H22 3 10 28 0 116.667 120.277 -3.610 0.168 0.575
H12 N2 #4 H22 28 10 28 0 118.586 115.630 2.956 0.082 0.435
C3 N3 #5 C4 22 40 22 3 61.395 57.777 3.618 0.057 0.204
C3 N3 #5 C5 22 40 37 0 120.961 114.220 6.741 1.012 1.066
C4 N3 #5 C5 22 40 37 0 121.614 114.220 7.394 1.212 1.066
O1 C1 #6 N1 7 3 10 0 121.642 127.152 -5.510 0.627 0.907
O1 C1 #6 C4 7 3 22 0 122.043 121.851 0.192 0.001 1.093
N1 C1 #6 C4 10 3 22 0 116.281 113.651 2.630 0.160 1.076
O2 C2 #7 N2 7 3 10 0 121.809 127.152 -5.343 0.589 0.907
O2 C2 #7 C4 7 3 22 0 122.305 121.851 0.454 0.005 1.093
N2 C2 #7 C4 10 3 22 0 115.869 113.651 2.218 0.114 1.076
N3 C3 #8 C4 40 22 22 3 60.916 61.163 -0.247 0.000 0.178
N3 C3 #8 H13 40 22 5 0 113.351 112.855 0.496 0.004 0.653
N3 C3 #8 H23 40 22 5 0 118.367 112.855 5.512 0.418 0.653
C4 C3 #8 H13 22 22 5 0 118.553 117.875 0.678 0.006 0.583
C4 C3 #8 H23 22 22 5 0 119.488 117.875 1.613 0.033 0.583
H13 C3 #8 H23 5 22 5 0 115.100 114.938 0.162 0.000 0.242
N3 C4 #9 C1 40 22 3 0 119.447 114.288 5.159 0.581 1.033
N3 C4 #9 C2 40 22 3 0 114.329 114.288 0.041 0.000 1.033
N3 C4 #9 C3 40 22 22 3 57.689 61.163 -3.474 0.048 0.178
C1 C4 #9 C2 3 22 3 0 117.445 122.977 -5.532 0.571 0.819
C1 C4 #9 C3 3 22 22 0 118.206 119.252 -1.046 0.021 0.861
C2 C4 #9 C3 3 22 22 0 116.200 119.252 -3.052 0.180 0.861
N3 C5 #10 C6 40 37 37 0 116.263 121.633 -5.370 0.685 1.045
N3 C5 #10 C10 40 37 37 0 126.059 121.633 4.426 0.435 1.045
C6 C5 #10 C10 37 37 37 0 117.673 119.977 -2.304 0.079 0.669
C5 C6 #11 C7 37 37 37 0 121.480 119.977 1.503 0.033 0.669
C5 C6 #11 H6 37 37 5 0 119.644 120.571 -0.927 0.011 0.563
C7 C6 #11 H6 37 37 5 0 118.874 120.571 -1.697 0.036 0.563
C6 C7 #12 C8 37 37 37 0 119.867 119.977 -0.110 0.000 0.669
C6 C7 #12 H7 37 37 5 0 120.024 120.571 -0.547 0.004 0.563
C8 C7 #12 H7 37 37 5 0 120.108 120.571 -0.463 0.003 0.563
C7 C8 #13 C9 37 37 37 0 119.672 119.977 -0.305 0.001 0.669
C7 C8 #13 H8 37 37 5 0 120.210 120.571 -0.361 0.002 0.563
C9 C8 #13 H8 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
C8 C9 #14 C10 37 37 37 0 120.302 119.977 0.325 0.002 0.669
C8 C9 #14 H9 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C10 C9 #14 H9 37 37 5 0 119.702 120.571 -0.869 0.009 0.563
C5 C10 #15 C9 37 37 37 0 120.999 119.977 1.022 0.015 0.669
C5 C10 #15 H10 37 37 5 0 121.654 120.571 1.083 0.014 0.563
C9 C10 #15 H10 37 37 5 0 117.346 120.571 -3.225 0.131 0.563
TOTAL ANGLE STRAIN ENERGY = 7.6315
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 H11 3 10 28 0 116.730 -3.547 0.000 0.000 0.137
H11 N1 #3 C1 28 10 3 0 116.730 -3.547 -0.004 0.002 0.066
C1 N1 #3 H21 3 10 28 0 120.797 0.520 0.000 0.000 0.137
H21 N1 #3 C1 28 10 3 0 120.797 0.520 -0.004 0.000 0.066
H11 N1 #3 H21 28 10 28 0 118.076 2.446 -0.004 -0.002 0.081
H21 N1 #3 H11 28 10 28 0 118.076 2.446 -0.004 -0.002 0.081
C2 N2 #4 H12 3 10 28 0 118.203 -2.074 0.001 -0.001 0.137
H12 N2 #4 C2 28 10 3 0 118.203 -2.074 -0.002 0.001 0.066
C2 N2 #4 H22 3 10 28 0 116.667 -3.610 0.001 -0.001 0.137
H22 N2 #4 C2 28 10 3 0 116.667 -3.610 -0.004 0.002 0.066
H12 N2 #4 H22 28 10 28 0 118.586 2.956 -0.002 -0.001 0.081
H22 N2 #4 H12 28 10 28 0 118.586 2.956 -0.004 -0.002 0.081
C3 N3 #5 C4 22 40 22 5 61.395 3.618 -0.002 -0.004 0.300
C4 N3 #5 C3 22 40 22 5 61.395 3.618 0.048 0.131 0.300
C3 N3 #5 C5 22 40 37 0 120.961 6.741 -0.002 -0.008 0.300
C5 N3 #5 C3 37 40 22 0 120.961 6.741 0.020 0.103 0.300
C4 N3 #5 C5 22 40 37 0 121.614 7.394 0.048 0.268 0.300
C5 N3 #5 C4 37 40 22 0 121.614 7.394 0.020 0.113 0.300
O1 C1 #6 N1 7 3 10 0 121.642 -5.510 0.004 -0.039 0.771
N1 C1 #6 O1 10 3 7 0 121.642 -5.510 0.000 0.002 0.353
O1 C1 #6 C4 7 3 22 0 122.043 0.192 0.004 0.001 0.300
C4 C1 #6 O1 22 3 7 0 122.043 0.192 0.028 0.004 0.300
N1 C1 #6 C4 10 3 22 0 116.281 2.630 0.000 -0.001 0.300
C4 C1 #6 N1 22 3 10 0 116.281 2.630 0.028 0.055 0.300
O2 C2 #7 N2 7 3 10 0 121.809 -5.343 0.002 -0.018 0.771
N2 C2 #7 O2 10 3 7 0 121.809 -5.343 0.001 -0.004 0.353
O2 C2 #7 C4 7 3 22 0 122.305 0.454 0.002 0.001 0.300
C4 C2 #7 O2 22 3 7 0 122.305 0.454 0.032 0.011 0.300
N2 C2 #7 C4 10 3 22 0 115.869 2.218 0.001 0.001 0.300
C4 C2 #7 N2 22 3 10 0 115.869 2.218 0.032 0.054 0.300
N3 C3 #8 C4 40 22 22 5 60.916 -0.247 -0.002 0.000 0.300
C4 C3 #8 N3 22 22 40 5 60.916 -0.247 0.015 -0.003 0.300
N3 C3 #8 H13 40 22 5 0 113.351 0.496 -0.002 -0.001 0.300
H13 C3 #8 N3 5 22 40 0 113.351 0.496 0.001 0.000 0.100
N3 C3 #8 H23 40 22 5 0 118.367 5.512 -0.002 -0.007 0.300
H23 C3 #8 N3 5 22 40 0 118.367 5.512 -0.002 -0.003 0.100
C4 C3 #8 H13 22 22 5 0 118.553 0.678 0.015 0.003 0.108
H13 C3 #8 C4 5 22 22 0 118.553 0.678 0.001 0.000 0.181
C4 C3 #8 H23 22 22 5 0 119.488 1.613 0.015 0.007 0.108
H23 C3 #8 C4 5 22 22 0 119.488 1.613 -0.002 -0.002 0.181
H13 C3 #8 H23 5 22 5 0 115.100 0.162 0.001 0.000 0.254
H23 C3 #8 H13 5 22 5 0 115.100 0.162 -0.002 0.000 0.254
N3 C4 #9 C1 40 22 3 0 119.447 5.159 0.048 0.187 0.300
C1 C4 #9 N3 3 22 40 0 119.447 5.159 0.028 0.109 0.300
N3 C4 #9 C2 40 22 3 0 114.329 0.041 0.048 0.001 0.300
C2 C4 #9 N3 3 22 40 0 114.329 0.041 0.032 0.001 0.300
N3 C4 #9 C3 40 22 22 5 57.689 -3.474 0.048 -0.126 0.300
C3 C4 #9 N3 22 22 40 5 57.689 -3.474 0.015 -0.039 0.300
C1 C4 #9 C2 3 22 3 0 117.445 -5.532 0.028 -0.117 0.300
C2 C4 #9 C1 3 22 3 0 117.445 -5.532 0.032 -0.134 0.300
C1 C4 #9 C3 3 22 22 0 118.206 -1.046 0.028 -0.022 0.300
C3 C4 #9 C1 22 22 3 0 118.206 -1.046 0.015 -0.012 0.300
C2 C4 #9 C3 3 22 22 0 116.200 -3.052 0.032 -0.074 0.300
C3 C4 #9 C2 22 22 3 0 116.200 -3.052 0.015 -0.034 0.300
N3 C5 #10 C6 40 37 37 0 116.263 -5.370 0.020 -0.246 0.901
C6 C5 #10 N3 37 37 40 0 116.263 -5.370 0.031 -0.182 0.429
N3 C5 #10 C10 40 37 37 0 126.059 4.426 0.020 0.203 0.901
C10 C5 #10 N3 37 37 40 0 126.059 4.426 0.027 0.131 0.429
C6 C5 #10 C10 37 37 37 0 117.673 -2.304 0.031 0.075 -0.411
C10 C5 #10 C6 37 37 37 0 117.673 -2.304 0.027 0.065 -0.411
C5 C6 #11 C7 37 37 37 0 121.480 1.503 0.031 -0.049 -0.411
C7 C6 #11 C5 37 37 37 0 121.480 1.503 0.023 -0.036 -0.411
C5 C6 #11 H6 37 37 5 0 119.644 -0.927 0.031 -0.018 0.250
H6 C6 #11 C5 5 37 37 0 119.644 -0.927 0.004 -0.002 0.279
C7 C6 #11 H6 37 37 5 0 118.874 -1.697 0.023 -0.025 0.250
H6 C6 #11 C7 5 37 37 0 118.874 -1.697 0.004 -0.004 0.279
C6 C7 #12 C8 37 37 37 0 119.867 -0.110 0.023 0.003 -0.411
C8 C7 #12 C6 37 37 37 0 119.867 -0.110 0.017 0.002 -0.411
C6 C7 #12 H7 37 37 5 0 120.024 -0.547 0.023 -0.008 0.250
H7 C7 #12 C6 5 37 37 0 120.024 -0.547 0.003 -0.001 0.279
C8 C7 #12 H7 37 37 5 0 120.108 -0.463 0.017 -0.005 0.250
H7 C7 #12 C8 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279
C7 C8 #13 C9 37 37 37 0 119.672 -0.305 0.017 0.005 -0.411
C9 C8 #13 C7 37 37 37 0 119.672 -0.305 0.018 0.006 -0.411
C7 C8 #13 H8 37 37 5 0 120.210 -0.361 0.017 -0.004 0.250
H8 C8 #13 C7 5 37 37 0 120.210 -0.361 0.003 -0.001 0.279
C9 C8 #13 H8 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250
H8 C8 #13 C9 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
C8 C9 #14 C10 37 37 37 0 120.302 0.325 0.018 -0.006 -0.411
C10 C9 #14 C8 37 37 37 0 120.302 0.325 0.026 -0.009 -0.411
C8 C9 #14 H9 37 37 5 0 119.995 -0.576 0.018 -0.006 0.250
H9 C9 #14 C8 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279
C10 C9 #14 H9 37 37 5 0 119.702 -0.869 0.026 -0.014 0.250
H9 C9 #14 C10 5 37 37 0 119.702 -0.869 0.003 -0.002 0.279
C5 C10 #15 C9 37 37 37 0 120.999 1.022 0.027 -0.029 -0.411
C9 C10 #15 C5 37 37 37 0 120.999 1.022 0.026 -0.027 -0.411
C5 C10 #15 H10 37 37 5 0 121.654 1.083 0.027 0.019 0.250
H10 C10 #15 C5 5 37 37 0 121.654 1.083 0.003 0.002 0.279
C9 C10 #15 H10 37 37 5 0 117.346 -3.225 0.026 -0.052 0.250
H10 C10 #15 C9 5 37 37 0 117.346 -3.225 0.003 -0.006 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1687
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H11 H21 #17 3 10 28 28 20.438 -0.174 -0.019
C1 N1 H21 H11 #16 3 10 28 28 -21.289 -0.189 -0.019
H11 N1 H21 C1 #6 28 10 28 3 20.699 -0.178 -0.019
C2 N2 H12 H22 #19 3 10 28 28 25.440 -0.270 -0.019
C2 N2 H22 H12 #18 3 10 28 28 -25.064 -0.262 -0.019
H12 N2 H22 C2 #7 28 10 28 3 25.539 -0.272 -0.019
C3 N3 C4 C5 #10 22 40 22 37 52.841 -0.306 -0.005
C3 N3 C5 C4 #9 22 40 37 22 -54.681 -0.328 -0.005
C4 N3 C5 C3 #8 22 40 37 22 55.246 -0.335 -0.005
O1 C1 N1 C4 #9 7 3 10 22 1.861 0.010 0.130
O1 C1 C4 N1 #3 7 3 22 10 -1.869 0.010 0.130
N1 C1 C4 O1 #1 10 3 22 7 1.767 0.009 0.130
O2 C2 N2 C4 #9 7 3 10 22 -1.310 0.005 0.130
O2 C2 C4 N2 #4 7 3 22 10 1.318 0.005 0.130
N2 C2 C4 O2 #2 10 3 22 7 -1.238 0.004 0.130
N3 C5 C6 C10 #15 40 37 37 37 -0.710 0.001 0.046
N3 C5 C10 C6 #11 40 37 37 37 0.788 0.001 0.046
C6 C5 C10 N3 #5 37 37 37 40 -0.719 0.001 0.046
C5 C6 C7 H6 #22 37 37 37 5 0.300 0.000 0.015
C5 C6 H6 C7 #12 37 37 5 37 -0.295 0.000 0.015
C7 C6 H6 C5 #10 37 37 5 37 0.292 0.000 0.015
C6 C7 C8 H7 #23 37 37 37 5 0.337 0.000 0.015
C6 C7 H7 C8 #13 37 37 5 37 -0.337 0.000 0.015
C8 C7 H7 C6 #11 37 37 5 37 0.337 0.000 0.015
C7 C8 C9 H8 #24 37 37 37 5 0.386 0.000 0.015
C7 C8 H8 C9 #14 37 37 5 37 -0.388 0.000 0.015
C9 C8 H8 C7 #12 37 37 5 37 0.387 0.000 0.015
C8 C9 C10 H9 #25 37 37 37 5 0.169 0.000 0.015
C8 C9 H9 C10 #15 37 37 5 37 -0.168 0.000 0.015
C10 C9 H9 C8 #13 37 37 5 37 0.168 0.000 0.015
C5 C10 C9 H10 #26 37 37 37 5 0.311 0.000 0.015
C5 C10 H10 C9 #14 37 37 5 37 -0.313 0.000 0.015
C9 C10 H10 C5 #10 37 37 5 37 0.300 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2674
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #6 N1 #3 H11 7 3 10 28 0 -7.485 1.077 1.435 4.975 -0.454
O1 C1 #6 N1 #3 H21 7 3 10 28 0 -163.499 0.351 1.435 4.975 -0.454
O1 C1 #6 C4 #9 N3 7 3 22 40 0 104.824 0.714 0.000 0.400 0.400
O1 C1 #6 C4 #9 C2 7 3 22 3 0 -109.456 0.726 0.000 0.400 0.400
O1 C1 #6 C4 #9 C3 7 3 22 22 0 38.011 0.270 0.000 0.400 0.400
O2 C2 #7 N2 #4 H12 7 3 10 28 0 161.571 0.436 1.435 4.975 -0.454
O2 C2 #7 N2 #4 H22 7 3 10 28 0 10.302 1.161 1.435 4.975 -0.454
O2 C2 #7 C4 #9 N3 7 3 22 40 0 -150.311 0.295 0.000 0.400 0.400
O2 C2 #7 C4 #9 C1 7 3 22 3 0 62.255 0.315 0.000 0.400 0.400
O2 C2 #7 C4 #9 C3 7 3 22 22 0 -85.862 0.555 0.000 0.400 0.400
N1 C1 #6 C4 #9 N3 10 3 22 40 0 -73.091 0.000 0.000 0.000 0.000
N1 C1 #6 C4 #9 C2 10 3 22 3 0 72.629 0.000 0.000 0.000 0.000
N1 C1 #6 C4 #9 C3 10 3 22 22 0 -139.904 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 N3 10 3 22 40 0 28.225 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 C1 10 3 22 3 0 -119.209 0.000 0.000 0.000 0.000
N2 C2 #7 C4 #9 C3 10 3 22 22 0 92.674 0.000 0.000 0.000 0.000
N3 C3 #8 C4 #9 C1 40 22 22 3 0 108.715 0.216 0.000 0.000 0.236
N3 C3 #8 C4 #9 C2 40 22 22 3 0 -103.419 0.194 0.000 0.000 0.236
N3 C4 #9 C3 #8 H13 40 22 22 5 0 102.338 0.189 0.000 0.000 0.236
N3 C4 #9 C3 #8 H23 40 22 22 5 0 -108.061 0.214 0.000 0.000 0.236
N3 C5 #10 C6 #11 C7 40 37 37 37 0 -179.906 0.000 0.000 7.000 0.000
N3 C5 #10 C6 #11 H6 40 37 37 5 0 0.439 0.000 0.000 7.000 0.000
N3 C5 #10 C10 #15 C9 40 37 37 37 0 179.926 0.000 0.000 7.000 0.000
N3 C5 #10 C10 #15 H10 40 37 37 5 0 0.291 0.000 0.000 7.000 0.000
C1 C4 #9 N3 #5 C3 3 22 40 22 0 -106.568 0.262 0.000 0.000 0.297
C1 C4 #9 N3 #5 C5 3 22 40 37 0 4.067 0.294 0.000 0.000 0.297
C1 C4 #9 C3 #8 H13 3 22 22 5 0 -148.947 0.125 0.000 0.000 0.236
C1 C4 #9 C3 #8 H23 3 22 22 5 0 0.654 0.236 0.000 0.000 0.236
C2 C4 #9 N3 #5 C3 3 22 40 22 0 106.700 0.262 0.000 0.000 0.297
C2 C4 #9 N3 #5 C5 3 22 40 37 0 -142.664 0.204 0.000 0.000 0.297
C2 C4 #9 C3 #8 H13 3 22 22 5 0 -1.080 0.236 0.000 0.000 0.236
C2 C4 #9 C3 #8 H23 3 22 22 5 0 148.521 0.127 0.000 0.000 0.236
C3 N3 #5 C5 #10 C6 22 40 37 37 0 -158.541 0.535 0.000 4.000 0.000
C3 N3 #5 C5 #10 C10 22 40 37 37 0 20.581 0.494 0.000 4.000 0.000
C3 C4 #9 N3 #5 C5 22 22 40 37 0 110.636 0.280 0.000 0.000 0.297
C4 N3 #5 C3 #8 H13 22 40 22 5 0 -110.830 0.280 0.000 0.000 0.297
C4 N3 #5 C3 #8 H23 22 40 22 5 0 109.865 0.277 0.000 0.000 0.297
C4 N3 #5 C5 #10 C6 22 40 37 37 0 128.097 2.477 0.000 4.000 0.000
C4 N3 #5 C5 #10 C10 22 40 37 37 0 -52.781 2.537 0.000 4.000 0.000
C4 C1 #6 N1 #3 H11 22 3 10 28 0 170.439 0.166 0.000 6.000 0.000
C4 C1 #6 N1 #3 H21 22 3 10 28 0 14.425 0.372 0.000 6.000 0.000
C4 C2 #7 N2 #4 H12 22 3 10 28 0 -16.972 0.511 0.000 6.000 0.000
C4 C2 #7 N2 #4 H22 22 3 10 28 0 -168.241 0.249 0.000 6.000 0.000
C4 C3 #8 N3 #5 C5 22 22 40 37 0 -111.661 0.283 0.000 0.000 0.297
C5 N3 #5 C3 #8 H13 37 40 22 5 0 137.509 0.239 0.000 0.000 0.297
C5 N3 #5 C3 #8 H23 37 40 22 5 0 -1.796 0.296 0.000 0.000 0.297
C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.298 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.909 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.443 0.000 0.000 7.000 0.000
C5 C10 #15 C9 #14 H9 37 37 37 5 0 -179.752 0.000 0.000 7.000 0.000
C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.964 0.002 0.000 7.000 0.000
C6 C5 #10 C10 #15 H10 37 37 37 5 0 179.402 0.001 0.000 7.000 0.000
C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.256 0.000 0.000 7.000 0.000
C6 C7 #12 C8 #13 H8 37 37 37 5 0 -179.810 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 C10 37 37 37 37 0 0.896 0.002 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000
C7 C8 #13 C9 #14 H9 37 37 37 5 0 -179.620 0.000 0.000 7.000 0.000
C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.359 0.001 0.000 7.000 0.000
C8 C9 #14 C10 #15 H10 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000
C9 C8 #13 C7 #12 H7 37 37 37 5 0 179.354 0.001 0.000 7.000 0.000
C10 C5 #10 C6 #11 H6 37 37 37 5 0 -178.759 0.003 0.000 7.000 0.000
C10 C9 #14 C8 #13 H8 37 37 37 5 0 179.740 0.000 0.000 7.000 0.000
H6 C6 #11 C7 #12 H7 5 37 37 5 0 -0.252 0.000 0.000 7.000 0.000
H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.199 0.000 0.000 7.000 0.000
H8 C8 #13 C9 #14 H9 5 37 37 5 0 -0.066 0.000 0.000 7.000 0.000
H9 C9 #14 C10 #15 H10 5 37 37 5 0 -0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.4660
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.756 21.957 49.299 -27.343 -44.954 13.241
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.670 -0.070 0.040 -0.110 29.001 3.493 0.076
N1 #3 O2 #2 3.816 -0.068 0.050 -0.118 39.171 3.717 0.070
N2 #4 N1 #3 3.799 -0.071 0.097 -0.168 55.213 3.890 0.072
N3 #5 O1 #1 3.438 -0.046 0.186 -0.233 17.828 3.717 0.070
N3 #5 O2 #2 3.620 -0.068 0.098 -0.166 16.941 3.717 0.070
N3 #5 N1 #3 3.218 0.225 0.719 -0.495 26.703 3.890 0.072
N3 #5 N2 #4 2.792 1.927 3.157 -1.230 30.703 3.890 0.072
C1 #6 O2 #2 3.100 0.240 0.713 -0.473 -28.391 3.776 0.066
C1 #6 N2 #4 3.552 -0.020 0.253 -0.273 -34.853 3.938 0.070
C2 #7 O1 #1 3.434 -0.029 0.215 -0.244 -25.670 3.776 0.066
C2 #7 N1 #3 3.174 0.363 0.928 -0.565 -38.930 3.938 0.070
C3 #8 O1 #1 2.975 0.504 1.121 -0.617 1.455 3.776 0.066
C3 #8 O2 #2 3.265 0.055 0.393 -0.338 1.327 3.776 0.066
C3 #8 N1 #3 3.703 -0.057 0.151 -0.208 1.646 3.938 0.070
C3 #8 N2 #4 3.340 0.116 0.523 -0.407 1.822 3.938 0.070
C5 #10 O1 #1 3.738 -0.055 0.110 -0.165 -4.997 3.916 0.061
C5 #10 N1 #3 3.264 0.363 0.918 -0.556 -8.017 4.055 0.068
C5 #10 N2 #4 3.941 -0.066 0.098 -0.164 -6.656 4.055 0.068
C5 #10 C1 #6 2.987 1.478 2.508 -1.030 5.166 4.095 0.067
C5 #10 C2 #7 3.763 -0.039 0.193 -0.232 4.115 4.095 0.067
C6 #11 N1 #3 4.031 -0.068 0.073 -0.141 9.765 4.055 0.068
C6 #11 N2 #4 4.315 -0.060 0.030 -0.090 9.130 4.055 0.068
C6 #11 C1 #6 4.118 -0.067 0.062 -0.129 -7.529 4.095 0.067
C6 #11 C2 #7 4.552 -0.050 0.017 -0.067 -6.819 4.095 0.067
C6 #11 C3 #8 3.724 -0.029 0.220 -0.249 0.307 4.095 0.067
C6 #11 C4 #9 3.639 0.001 0.290 -0.289 -1.712 4.095 0.067
C7 #12 N3 #5 3.701 -0.033 0.213 -0.246 4.362 4.055 0.068
C8 #13 N3 #5 4.238 -0.063 0.038 -0.102 5.088 4.055 0.068
C8 #13 C5 #10 2.824 3.580 5.315 -1.735 -1.300 4.193 0.068
C9 #14 N1 #3 4.266 -0.062 0.035 -0.097 9.232 4.055 0.068
C9 #14 N3 #5 3.775 -0.049 0.167 -0.217 4.278 4.055 0.068
C9 #14 C1 #6 4.261 -0.063 0.040 -0.103 -7.279 4.095 0.067
C9 #14 C3 #8 4.412 -0.057 0.025 -0.082 0.346 4.095 0.067
C9 #14 C4 #9 4.549 -0.050 0.017 -0.067 -1.830 4.095 0.067
C9 #14 C6 #11 2.775 4.234 6.169 -1.935 1.983 4.193 0.068
C10 #15 O1 #1 3.446 0.017 0.296 -0.280 8.121 3.916 0.061
C10 #15 N1 #3 3.423 0.129 0.537 -0.408 11.473 4.055 0.068
C10 #15 C1 #6 3.103 0.908 1.715 -0.807 -9.952 4.095 0.067
C10 #15 C2 #7 4.650 -0.045 0.013 -0.058 -6.677 4.095 0.067
C10 #15 C3 #8 3.025 1.265 2.215 -0.950 0.377 4.095 0.067
C10 #15 C4 #9 3.220 0.528 1.164 -0.636 -1.930 4.095 0.067
C10 #15 C7 #12 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
H11 #16 O1 #1 2.474 -0.019 0.016 -0.035 -20.813 2.443 0.019
H11 #16 C4 #9 3.341 -0.032 0.028 -0.060 4.592 3.299 0.033
H21 #17 C2 #7 3.179 -0.031 0.052 -0.083 23.969 3.299 0.033
H21 #17 C4 #9 2.605 0.243 0.546 -0.303 5.867 3.299 0.033
H21 #17 C5 #10 3.007 0.005 0.146 -0.140 4.020 3.403 0.031
H21 #17 C6 #11 3.450 -0.031 0.026 -0.057 -5.266 3.403 0.031
H21 #17 C10 #15 3.471 -0.031 0.024 -0.055 -5.234 3.403 0.031
H12 #18 N3 #5 2.342 -0.004 0.064 -0.069 -22.503 2.602 0.017
H12 #18 C3 #8 3.235 -0.032 0.042 -0.074 -1.159 3.299 0.033
H12 #18 C4 #9 2.563 0.311 0.647 -0.336 5.959 3.299 0.033
H12 #18 C5 #10 3.348 -0.031 0.039 -0.070 3.616 3.403 0.031
H12 #18 C6 #11 3.500 -0.030 0.022 -0.052 -5.192 3.403 0.031
H22 #19 O2 #2 2.479 -0.019 0.016 -0.035 -20.773 2.443 0.019
H22 #19 C4 #9 3.339 -0.032 0.028 -0.061 4.595 3.299 0.033
H13 #20 O2 #2 3.259 -0.036 0.039 -0.075 -5.721 3.280 0.036
H13 #20 N2 #4 3.367 -0.025 0.061 -0.086 -7.775 3.563 0.030
H13 #20 C1 #6 3.503 -0.026 0.044 -0.070 4.416 3.633 0.027
H13 #20 C2 #7 2.721 0.436 0.793 -0.357 5.663 3.633 0.027
H13 #20 C5 #10 3.331 0.008 0.123 -0.115 0.737 3.793 0.025
H13 #20 C10 #15 3.992 -0.022 0.013 -0.035 -1.232 3.793 0.025
H23 #21 O1 #1 2.769 0.068 0.286 -0.217 -6.713 3.280 0.036
H23 #21 C1 #6 2.777 0.331 0.644 -0.313 5.551 3.633 0.027
H23 #21 C2 #7 3.488 -0.026 0.046 -0.072 4.435 3.633 0.027
H23 #21 C5 #10 2.713 0.683 1.111 -0.428 0.901 3.793 0.025
H23 #21 C6 #11 4.060 -0.021 0.010 -0.031 -1.212 3.793 0.025
H23 #21 C9 #14 4.043 -0.022 0.011 -0.032 -1.217 3.793 0.025
H23 #21 C10 #15 2.711 0.689 1.119 -0.430 -1.804 3.793 0.025
H6 #22 N2 #4 3.858 -0.025 0.011 -0.035 -10.198 3.563 0.030
H6 #22 N3 #5 2.592 0.680 1.146 -0.466 -6.194 3.563 0.030
H6 #22 C4 #9 3.832 -0.025 0.014 -0.039 2.168 3.633 0.027
H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H6 #22 C9 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H6 #22 C10 #15 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6 #22 H12 #18 2.922 -0.020 0.012 -0.031 6.201 2.792 0.021
H7 #23 C5 #10 3.425 -0.008 0.088 -0.095 1.075 3.793 0.025
H7 #23 C9 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H7 #23 C10 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H7 #23 H6 #22 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
H8 #24 C5 #10 3.911 -0.024 0.017 -0.040 1.258 3.793 0.025
H8 #24 C6 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #24 C10 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H8 #24 H7 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H9 #25 C5 #10 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025
H9 #25 C6 #11 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H9 #25 C7 #12 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H9 #25 H8 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #26 O1 #1 2.770 0.068 0.285 -0.217 -10.067 3.280 0.036
H10 #26 N1 #3 3.437 -0.028 0.047 -0.075 -11.428 3.563 0.030
H10 #26 N3 #5 2.815 0.218 0.492 -0.274 -5.711 3.563 0.030
H10 #26 C1 #6 2.805 0.287 0.580 -0.294 10.992 3.633 0.027
H10 #26 C3 #8 2.792 0.306 0.609 -0.302 -0.543 3.633 0.027
H10 #26 C4 #9 3.124 0.029 0.176 -0.147 2.652 3.633 0.027
H10 #26 C6 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #26 C7 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #26 C8 #13 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H10 #26 H23 #21 2.164 0.484 0.818 -0.335 2.250 2.970 0.022
H10 #26 H9 #25 2.438 0.079 0.235 -0.156 2.253 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-AMINOPHTHALIMIDE 981051408
New Structure Name/Conformational Index: COYNAF
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 6 7
EXOCYCLIC MULT BOND 11 10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N2 #1 NR N1 #2 NC=O O1 #3 O=CN O2 #4 O=CN
C1 #5 C=ON C2 #6 CB C3 #7 CB C4 #8 CB
C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 C=ON
H5 #13 HNR H6 #14 HNR H1 #15 HC H2 #16 HC
H3 #17 HC H4 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N2 #1 8 N1 #2 10 O1 #3 7 O2 #4 7
C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37
C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 3
H5 #13 23 H6 #14 23 H1 #15 5 H2 #16 5
H3 #17 5 H4 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N2 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H5 #13 0.000 H6 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N2 #1 -0.729 N1 #2 -0.111 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.544 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150
C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.086 C8 #12 0.544
H5 #13 0.360 H6 #14 0.360 H1 #15 0.150 H2 #16 0.150
H3 #17 0.150 H4 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 78.55954
Bond Stretching 1.38523
Angle Bending 16.60571
Out-of-Plane Bending 0.04939
Stretch-Bend 0.19525
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.09544
Total Torsion 0.09544
Nonbonded
vdW Repulsion 30.67660
vdW Attraction -15.63517
Net vdW 15.04144
Electrostatic 45.18707
RMS gradient = 4.02E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N2 #1 N1 #2 8 10 0 1.401 1.378 0.023 0.147 3.909
N2 #1 H5 #13 8 23 0 1.023 1.019 0.004 0.006 6.490
N2 #1 H6 #14 8 23 0 1.023 1.019 0.004 0.006 6.490
N1 #2 C1 #5 10 3 0 1.376 1.369 0.007 0.020 5.829
N1 #2 C8 #12 10 3 0 1.376 1.369 0.007 0.020 5.829
O1 #3 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950
O2 #4 C8 #12 7 3 0 1.217 1.222 -0.005 0.022 12.950
C1 #5 C2 #6 3 37 1 1.465 1.457 0.008 0.018 4.488
C2 #6 C3 #7 37 37 0 1.381 1.374 0.007 0.021 5.573
C2 #6 C7 #11 37 37 0 1.387 1.374 0.013 0.071 5.573
C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.231 5.573
C3 #7 H1 #15 37 5 0 1.085 1.084 0.001 0.001 5.306
C4 #8 C5 #9 37 37 0 1.411 1.374 0.037 0.510 5.573
C4 #8 H2 #16 37 5 0 1.089 1.084 0.005 0.009 5.306
C5 #9 C6 #10 37 37 0 1.399 1.374 0.025 0.232 5.573
C5 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.009 5.306
C6 #10 C7 #11 37 37 0 1.381 1.374 0.007 0.021 5.573
C6 #10 H4 #18 37 5 0 1.085 1.084 0.001 0.001 5.306
C7 #11 C8 #12 37 3 1 1.464 1.457 0.007 0.018 4.488
TOTAL BOND STRAIN ENERGY = 1.3852
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 N2 #1 H5 10 8 23 0 107.562 106.788 0.774 0.011 0.846
N1 N2 #1 H6 10 8 23 0 107.561 106.788 0.773 0.011 0.846
H5 N2 #1 H6 23 8 23 0 106.887 105.998 0.889 0.010 0.595
N2 N1 #2 C1 8 10 3 0 123.486 116.075 7.411 1.334 1.168
N2 N1 #2 C8 8 10 3 0 123.480 116.075 7.405 1.331 1.168
C1 N1 #2 C8 3 10 3 0 112.920 120.274 -7.354 0.884 0.709
N1 C1 #5 O1 10 3 7 0 129.830 127.152 2.678 0.140 0.907
N1 C1 #5 C2 10 3 37 1 105.461 112.495 -7.034 1.253 1.101
O1 C1 #5 C2 7 3 37 1 124.667 119.968 4.699 0.344 0.734
C1 C2 #6 C3 3 37 37 1 130.054 114.475 15.579 3.784 0.798
C1 C2 #6 C7 3 37 37 1 108.019 114.475 -6.456 0.762 0.798
C3 C2 #6 C7 37 37 37 0 121.923 119.977 1.946 0.055 0.669
C2 C3 #7 C4 37 37 37 0 117.167 119.977 -2.810 0.118 0.669
C2 C3 #7 H1 37 37 5 0 121.223 120.571 0.652 0.005 0.563
C4 C3 #7 H1 37 37 5 0 121.611 120.571 1.040 0.013 0.563
C3 C4 #8 C5 37 37 37 0 120.915 119.977 0.938 0.013 0.669
C3 C4 #8 H2 37 37 5 0 119.662 120.571 -0.909 0.010 0.563
C5 C4 #8 H2 37 37 5 0 119.423 120.571 -1.148 0.016 0.563
C4 C5 #9 C6 37 37 37 0 120.914 119.977 0.937 0.013 0.669
C4 C5 #9 H3 37 37 5 0 119.422 120.571 -1.149 0.016 0.563
C6 C5 #9 H3 37 37 5 0 119.664 120.571 -0.907 0.010 0.563
C5 C6 #10 C7 37 37 37 0 117.167 119.977 -2.810 0.118 0.669
C5 C6 #10 H4 37 37 5 0 121.611 120.571 1.040 0.013 0.563
C7 C6 #10 H4 37 37 5 0 121.222 120.571 0.651 0.005 0.563
C2 C7 #11 C6 37 37 37 0 121.914 119.977 1.937 0.054 0.669
C2 C7 #11 C8 37 37 3 1 108.027 114.475 -6.448 0.760 0.798
C6 C7 #11 C8 37 37 3 1 130.054 114.475 15.579 3.784 0.798
N1 C8 #12 O2 10 3 7 0 129.834 127.152 2.682 0.140 0.907
N1 C8 #12 C7 10 3 37 1 105.460 112.495 -7.035 1.253 1.101
O2 C8 #12 C7 7 3 37 1 124.665 119.968 4.697 0.343 0.734
TOTAL ANGLE STRAIN ENERGY = 16.6057
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 N2 #1 H5 10 8 23 0 107.562 0.774 0.023 0.014 0.300
H5 N2 #1 N1 23 8 10 0 107.562 0.774 0.004 0.001 0.100
N1 N2 #1 H6 10 8 23 0 107.561 0.773 0.023 0.014 0.300
H6 N2 #1 N1 23 8 10 0 107.561 0.773 0.004 0.001 0.100
H5 N2 #1 H6 23 8 23 0 106.887 0.889 0.004 0.002 0.190
H6 N2 #1 H5 23 8 23 0 106.887 0.889 0.004 0.002 0.190
N2 N1 #2 C1 8 10 3 0 123.486 7.411 0.023 0.131 0.300
C1 N1 #2 N2 3 10 8 0 123.486 7.411 0.007 0.039 0.300
N2 N1 #2 C8 8 10 3 0 123.480 7.405 0.023 0.131 0.300
C8 N1 #2 N2 3 10 8 0 123.480 7.405 0.007 0.039 0.300
C1 N1 #2 C8 3 10 3 0 112.920 -7.354 0.007 0.028 -0.219
C8 N1 #2 C1 3 10 3 0 112.920 -7.354 0.007 0.028 -0.219
N1 C1 #5 O1 10 3 7 0 129.830 2.678 0.007 0.016 0.353
O1 C1 #5 N1 7 3 10 0 129.830 2.678 -0.005 -0.026 0.771
N1 C1 #5 C2 10 3 37 2 105.461 -7.034 0.007 -0.037 0.300
C2 C1 #5 N1 37 3 10 2 105.461 -7.034 0.008 -0.040 0.300
O1 C1 #5 C2 7 3 37 2 124.667 4.699 -0.005 -0.041 0.707
C2 C1 #5 O1 37 3 7 2 124.667 4.699 0.008 0.001 0.007
C1 C2 #6 C3 3 37 37 1 130.054 15.579 0.008 0.053 0.179
C3 C2 #6 C1 37 37 3 1 130.054 15.579 0.007 0.062 0.217
C1 C2 #6 C7 3 37 37 1 108.019 -6.456 0.008 -0.022 0.179
C7 C2 #6 C1 37 37 3 1 108.019 -6.456 0.013 -0.047 0.217
C3 C2 #6 C7 37 37 37 0 121.923 1.946 0.007 -0.015 -0.411
C7 C2 #6 C3 37 37 37 0 121.923 1.946 0.013 -0.027 -0.411
C2 C3 #7 C4 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411
C4 C3 #7 C2 37 37 37 0 117.167 -2.810 0.025 0.071 -0.411
C2 C3 #7 H1 37 37 5 0 121.223 0.652 0.007 0.003 0.250
H1 C3 #7 C2 5 37 37 0 121.223 0.652 0.001 0.001 0.279
C4 C3 #7 H1 37 37 5 0 121.611 1.040 0.025 0.016 0.250
H1 C3 #7 C4 5 37 37 0 121.611 1.040 0.001 0.001 0.279
C3 C4 #8 C5 37 37 37 0 120.915 0.938 0.025 -0.024 -0.411
C5 C4 #8 C3 37 37 37 0 120.915 0.938 0.037 -0.036 -0.411
C3 C4 #8 H2 37 37 5 0 119.662 -0.909 0.025 -0.014 0.250
H2 C4 #8 C3 5 37 37 0 119.662 -0.909 0.005 -0.003 0.279
C5 C4 #8 H2 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250
H2 C4 #8 C5 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279
C4 C5 #9 C6 37 37 37 0 120.914 0.937 0.037 -0.036 -0.411
C6 C5 #9 C4 37 37 37 0 120.914 0.937 0.025 -0.024 -0.411
C4 C5 #9 H3 37 37 5 0 119.422 -1.149 0.037 -0.027 0.250
H3 C5 #9 C4 5 37 37 0 119.422 -1.149 0.005 -0.004 0.279
C6 C5 #9 H3 37 37 5 0 119.664 -0.907 0.025 -0.014 0.250
H3 C5 #9 C6 5 37 37 0 119.664 -0.907 0.005 -0.003 0.279
C5 C6 #10 C7 37 37 37 0 117.167 -2.810 0.025 0.072 -0.411
C7 C6 #10 C5 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411
C5 C6 #10 H4 37 37 5 0 121.611 1.040 0.025 0.016 0.250
H4 C6 #10 C5 5 37 37 0 121.611 1.040 0.001 0.001 0.279
C7 C6 #10 H4 37 37 5 0 121.222 0.651 0.007 0.003 0.250
H4 C6 #10 C7 5 37 37 0 121.222 0.651 0.001 0.001 0.279
C2 C7 #11 C6 37 37 37 0 121.914 1.937 0.013 -0.027 -0.411
C6 C7 #11 C2 37 37 37 0 121.914 1.937 0.007 -0.015 -0.411
C2 C7 #11 C8 37 37 3 1 108.027 -6.448 0.013 -0.047 0.217
C8 C7 #11 C2 3 37 37 1 108.027 -6.448 0.007 -0.022 0.179
C6 C7 #11 C8 37 37 3 1 130.054 15.579 0.007 0.062 0.217
C8 C7 #11 C6 3 37 37 1 130.054 15.579 0.007 0.052 0.179
N1 C8 #12 O2 10 3 7 0 129.834 2.682 0.007 0.017 0.353
O2 C8 #12 N1 7 3 10 0 129.834 2.682 -0.005 -0.025 0.771
N1 C8 #12 C7 10 3 37 2 105.460 -7.035 0.007 -0.037 0.300
C7 C8 #12 N1 37 3 10 2 105.460 -7.035 0.007 -0.039 0.300
O2 C8 #12 C7 7 3 37 2 124.665 4.697 -0.005 -0.040 0.707
C7 C8 #12 O2 37 3 7 2 124.665 4.697 0.007 0.001 0.007
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1952
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 H5 H6 #14 10 8 23 23 59.922 0.000 0.000
N1 N2 H6 H5 #13 10 8 23 23 -59.922 0.000 0.000
H5 N2 H6 N1 #2 23 8 23 10 59.564 0.000 0.000
N2 N1 C1 C8 #12 8 10 3 3 3.461 -0.005 -0.020
N2 N1 C8 C1 #5 8 10 3 3 -3.461 -0.005 -0.020
C1 N1 C8 N2 #1 3 10 3 8 3.134 -0.004 -0.020
N1 C1 O1 C2 #6 10 3 7 37 2.213 0.012 0.116
N1 C1 C2 O1 #3 10 3 37 7 -1.763 0.008 0.116
O1 C1 C2 N1 #2 7 3 37 10 2.067 0.011 0.116
C1 C2 C3 C7 #11 3 37 37 37 0.705 0.000 0.027
C1 C2 C7 C3 #7 3 37 37 37 -0.567 0.000 0.027
C3 C2 C7 C1 #5 37 37 37 3 0.636 0.000 0.027
C2 C3 C4 H1 #15 37 37 37 5 0.000 0.000 0.015
C2 C3 H1 C4 #8 37 37 5 37 0.000 0.000 0.015
C4 C3 H1 C2 #6 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H2 #16 37 37 37 5 -0.073 0.000 0.015
C3 C4 H2 C5 #9 37 37 5 37 0.072 0.000 0.015
C5 C4 H2 C3 #7 37 37 5 37 -0.072 0.000 0.015
C4 C5 C6 H3 #17 37 37 37 5 -0.063 0.000 0.015
C4 C5 H3 C6 #10 37 37 5 37 0.062 0.000 0.015
C6 C5 H3 C4 #8 37 37 5 37 -0.063 0.000 0.015
C5 C6 C7 H4 #18 37 37 37 5 0.000 0.000 0.015
C5 C6 H4 C7 #11 37 37 5 37 0.000 0.000 0.015
C7 C6 H4 C5 #9 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 C8 #12 37 37 37 3 0.633 0.000 0.027
C2 C7 C8 C6 #10 37 37 3 37 -0.565 0.000 0.027
C6 C7 C8 C2 #6 37 37 3 37 0.702 0.000 0.027
N1 C8 O2 C7 #11 10 3 7 37 -2.224 0.013 0.116
N1 C8 C7 O2 #4 10 3 37 7 1.772 0.008 0.116
O2 C8 C7 N1 #2 7 3 37 10 -2.076 0.011 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0494
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N2 N1 #2 C1 #5 O1 8 10 3 7 0 -1.932 0.007 0.000 6.000 0.000
N2 N1 #2 C1 #5 C2 8 10 3 37 2 -179.636 0.000 0.000 6.000 0.000
N2 N1 #2 C8 #12 O2 8 10 3 7 0 1.942 0.007 0.000 6.000 0.000
N2 N1 #2 C8 #12 C7 8 10 3 37 2 179.634 0.000 0.000 6.000 0.000
N1 C1 #5 C2 #6 C3 10 3 37 37 1 -178.768 0.001 0.000 2.500 0.000
N1 C1 #5 C2 #6 C7 10 3 37 37 1 1.973 0.003 0.000 2.500 0.000
N1 C8 #12 C7 #11 C2 10 3 37 37 1 -1.968 0.003 0.000 2.500 0.000
N1 C8 #12 C7 #11 C6 10 3 37 37 1 178.770 0.001 0.000 2.500 0.000
O1 C1 #5 N1 #2 C8 7 3 10 3 0 174.310 -0.007 0.776 -0.585 -0.145
O1 C1 #5 C2 #6 C3 7 3 37 37 1 3.376 0.008 0.000 2.256 0.000
O1 C1 #5 C2 #6 C7 7 3 37 37 1 -175.882 0.012 0.000 2.256 0.000
O2 C8 #12 N1 #2 C1 7 3 10 3 0 -174.301 -0.007 0.776 -0.585 -0.145
O2 C8 #12 C7 #11 C2 7 3 37 37 1 175.878 0.012 0.000 2.256 0.000
O2 C8 #12 C7 #11 C6 7 3 37 37 1 -3.384 0.008 0.000 2.256 0.000
C1 N1 #2 N2 #1 H5 3 10 8 23 0 145.330 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #1 H6 3 10 8 23 0 30.512 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #12 C7 3 10 3 37 2 3.392 0.021 0.000 6.000 0.000
C1 C2 #6 C3 #7 C4 3 37 37 37 0 -179.353 0.001 0.000 7.000 0.000
C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.621 0.001 0.000 7.000 0.000
C1 C2 #6 C7 #11 C6 3 37 37 37 0 179.331 0.001 0.000 7.000 0.000
C1 C2 #6 C7 #11 C8 3 37 37 3 0 -0.003 0.000 0.000 7.000 0.000
C2 C1 #5 N1 #2 C8 37 3 10 3 2 -3.394 0.021 0.000 6.000 0.000
C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.184 0.000 0.000 7.000 0.000
C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.900 0.000 0.000 7.000 0.000
C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.183 0.000 0.000 7.000 0.000
C2 C7 #11 C6 #10 H4 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000
C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C2 #6 C7 #11 C8 37 37 37 3 0 -179.335 0.001 0.000 7.000 0.000
C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C4 #8 C5 #9 H3 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000
C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.184 0.000 0.000 7.000 0.000
C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.179 0.000 0.000 7.000 0.000
C4 C5 #9 C6 #10 H4 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000
C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000
C5 C6 #10 C7 #11 C8 37 37 37 3 0 179.356 0.001 0.000 7.000 0.000
C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000
C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000
C7 C6 #10 C5 #9 H3 37 37 37 5 0 179.894 0.000 0.000 7.000 0.000
C8 N1 #2 N2 #1 H5 3 10 8 23 0 -30.520 0.000 0.000 0.000 0.000
C8 N1 #2 N2 #1 H6 3 10 8 23 0 -145.337 0.000 0.000 0.000 0.000
C8 C7 #11 C6 #10 H4 3 37 37 5 0 -0.617 0.001 0.000 7.000 0.000
H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.126 0.000 0.000 7.000 0.000
H2 C4 #8 C5 #9 H3 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H3 C5 #9 C6 #10 H4 5 37 37 5 0 -0.133 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0954
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.229 15.041 30.677 -15.635 45.187 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 N2 #1 2.938 0.698 1.415 -0.717 34.632 3.805 0.067
O2 #4 N2 #1 2.938 0.698 1.415 -0.717 34.632 3.805 0.067
C1 #5 O2 #4 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066
C2 #6 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069
C2 #6 O2 #4 3.474 0.004 0.270 -0.266 -3.473 3.916 0.061
C3 #7 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068
C3 #7 O1 #3 3.047 0.566 1.186 -0.620 6.876 3.916 0.061
C4 #8 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068
C4 #8 O1 #3 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061
C4 #8 C1 #5 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067
C5 #9 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068
C5 #9 O2 #4 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061
C5 #9 C1 #5 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067
C5 #9 C2 #6 2.754 4.553 6.585 -2.031 -1.148 4.193 0.068
C6 #10 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068
C6 #10 O2 #4 3.047 0.566 1.186 -0.620 6.876 3.916 0.061
C6 #10 C1 #5 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067
C6 #10 C3 #7 2.848 3.285 4.928 -1.643 1.934 4.193 0.068
C7 #11 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069
C7 #11 O1 #3 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061
C7 #11 C4 #8 2.754 4.552 6.583 -2.031 -1.148 4.193 0.068
C8 #12 O1 #3 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066
C8 #12 C3 #7 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067
C8 #12 C4 #8 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067
C8 #12 C5 #9 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067
H5 #13 C1 #5 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033
H5 #13 C8 #12 2.537 0.362 0.721 -0.359 18.848 3.299 0.033
H6 #14 C1 #5 2.537 0.362 0.721 -0.359 18.847 3.299 0.033
H6 #14 C8 #12 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033
H1 #15 O1 #3 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036
H1 #15 C1 #5 2.893 0.177 0.418 -0.241 6.903 3.633 0.027
H1 #15 C5 #9 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025
H1 #15 C6 #10 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025
H1 #15 C7 #11 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H2 #16 C2 #6 3.365 0.001 0.108 -0.107 0.943 3.793 0.025
H2 #16 C6 #10 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H2 #16 C7 #11 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025
H2 #16 H1 #15 2.507 0.041 0.171 -0.130 2.192 2.970 0.022
H3 #17 C2 #6 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025
H3 #17 C3 #7 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H3 #17 C7 #11 3.366 0.001 0.108 -0.107 0.943 3.793 0.025
H3 #17 H2 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H4 #18 O2 #4 2.908 0.003 0.161 -0.158 -9.597 3.280 0.036
H4 #18 C2 #6 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #18 C3 #7 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025
H4 #18 C4 #8 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025
H4 #18 C8 #12 2.893 0.177 0.418 -0.241 6.903 3.633 0.027
H4 #18 H3 #17 2.507 0.041 0.171 -0.130 2.192 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI 981051408
New Structure Name/Conformational Index: COYVIV
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S11 #1 STHI C21 #2 C5A N31 #3 N5B N41 #4 N5B
C51 #5 C5A C61 #6 CB C71 #7 CB C81 #8 CB
C91 #9 CB C101 #10 CB C111 #11 CB N121 #12 NC=N
S131 #13 SO2N O141 #14 O2S O151 #15 O2S N161 #16 NSO2
C171 #17 CR H1 #18 HNCN H2 #19 HNCN H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNSO
H8 #25 HC H9 #26 HC H10 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S11 #1 44 C21 #2 63 N31 #3 66 N41 #4 66
C51 #5 63 C61 #6 37 C71 #7 37 C81 #8 37
C91 #9 37 C101 #10 37 C111 #11 37 N121 #12 40
S131 #13 18 O141 #14 32 O151 #15 32 N161 #16 43
C171 #17 1 H1 #18 28 H2 #19 28 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28
H8 #25 5 H9 #26 5 H10 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S11 #1 0.000 C21 #2 0.000 N31 #3 0.000 N41 #4 0.000
C51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C81 #8 0.000
C91 #9 0.000 C101 #10 0.000 C111 #11 0.000 N121 #12 0.000
S131 #13 0.000 O141 #14 0.000 O151 #15 0.000 N161 #16 0.000
C171 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S11 #1 -0.080 C21 #2 0.462 N31 #3 -0.338 N41 #4 -0.338
C51 #5 0.325 C61 #6 0.053 C71 #7 -0.150 C81 #8 -0.150
C91 #9 -0.150 C101 #10 -0.150 C111 #11 -0.009 N121 #12 -0.884
S131 #13 1.447 O141 #14 -0.650 O151 #15 -0.650 N161 #16 -0.914
C171 #17 0.356 H1 #18 0.400 H2 #19 0.400 H3 #20 0.150
H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.420
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -76.17419
Bond Stretching 2.27687
Angle Bending 7.25254
Out-of-Plane Bending -0.67005
Stretch-Bend 0.23206
Bond Torsion
Rotatable Bonds -0.22696
Ring Bonds 0.18435
Total Torsion -0.04261
Nonbonded
vdW Repulsion 49.10804
vdW Attraction -29.75030
Net vdW 19.35775
Electrostatic -104.58074
RMS gradient = 3.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S11 #1 C21 #2 44 63 0 1.719 1.717 0.002 0.001 3.589
S11 #1 C51 #5 44 63 0 1.716 1.717 -0.001 0.000 3.589
C21 #2 N31 #3 63 66 0 1.315 1.313 0.002 0.002 8.326
C21 #2 N121 #12 63 40 0 1.348 1.348 0.000 0.000 6.733
N31 #3 N41 #4 66 66 0 1.378 1.368 0.010 0.027 3.874
N41 #4 C51 #5 66 63 0 1.318 1.313 0.005 0.012 8.326
C51 #5 C61 #6 63 37 1 1.461 1.436 0.025 0.215 5.178
C61 #6 C71 #7 37 37 0 1.407 1.374 0.033 0.404 5.573
C61 #6 C111 #11 37 37 0 1.406 1.374 0.032 0.392 5.573
C71 #7 C81 #8 37 37 0 1.397 1.374 0.023 0.207 5.573
C71 #7 H3 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C81 #8 C91 #9 37 37 0 1.392 1.374 0.018 0.126 5.573
C81 #8 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306
C91 #9 C101 #10 37 37 0 1.394 1.374 0.020 0.154 5.573
C91 #9 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C101 #10 C111 #11 37 37 0 1.404 1.374 0.030 0.333 5.573
C101 #10 H6 #23 37 5 0 1.089 1.084 0.005 0.009 5.306
C111 #11 S131 #13 37 18 0 1.783 1.770 0.013 0.041 3.281
N121 #12 H1 #18 40 28 0 1.014 1.018 -0.004 0.008 6.576
N121 #12 H2 #19 40 28 0 1.015 1.018 -0.003 0.004 6.576
S131 #13 O141 #14 18 32 0 1.446 1.450 -0.004 0.014 10.748
S131 #13 O151 #15 18 32 0 1.448 1.450 -0.002 0.004 10.748
S131 #13 N161 #16 18 43 0 1.679 1.710 -0.031 0.245 3.301
N161 #16 C171 #17 43 1 0 1.458 1.472 -0.014 0.055 3.971
N161 #16 H7 #24 43 28 0 1.028 1.028 0.000 0.000 6.265
C171 #17 H8 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C171 #17 H9 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C171 #17 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2769
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 S11 #1 C51 63 44 63 0 87.497 88.495 -0.998 0.043 1.962
S11 C21 #2 N31 44 63 66 0 113.864 114.516 -0.652 0.008 0.854
S11 C21 #2 N121 44 63 40 0 121.555 125.881 -4.326 0.398 0.943
N31 C21 #2 N121 66 63 40 0 124.579 130.926 -6.347 0.867 0.940
C21 N31 #3 N41 63 66 66 0 112.502 106.735 5.767 0.984 1.406
N31 N41 #4 C51 66 66 63 0 112.016 106.735 5.281 0.828 1.406
S11 C51 #5 N41 44 63 66 0 114.103 114.516 -0.413 0.003 0.854
S11 C51 #5 C61 44 63 37 1 121.348 121.637 -0.289 0.002 0.915
N41 C51 #5 C61 66 63 37 1 124.535 128.130 -3.595 0.253 0.871
C51 C61 #6 C71 63 37 37 1 119.128 120.190 -1.062 0.022 0.894
C51 C61 #6 C111 63 37 37 1 122.549 120.190 2.359 0.107 0.894
C71 C61 #6 C111 37 37 37 0 118.263 119.977 -1.714 0.044 0.669
C61 C71 #7 C81 37 37 37 0 120.957 119.977 0.980 0.014 0.669
C61 C71 #7 H3 37 37 5 0 120.429 120.571 -0.142 0.000 0.563
C81 C71 #7 H3 37 37 5 0 118.610 120.571 -1.961 0.048 0.563
C71 C81 #8 C91 37 37 37 0 120.110 119.977 0.133 0.000 0.669
C71 C81 #8 H4 37 37 5 0 119.944 120.571 -0.627 0.005 0.563
C91 C81 #8 H4 37 37 5 0 119.946 120.571 -0.625 0.005 0.563
C81 C91 #9 C101 37 37 37 0 119.938 119.977 -0.039 0.000 0.669
C81 C91 #9 H5 37 37 5 0 120.071 120.571 -0.500 0.003 0.563
C101 C91 #9 H5 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C91 C101 #10 C111 37 37 37 0 120.055 119.977 0.078 0.000 0.669
C91 C101 #10 H6 37 37 5 0 119.089 120.571 -1.482 0.027 0.563
C111 C101 #10 H6 37 37 5 0 120.853 120.571 0.282 0.001 0.563
C61 C111 #11 C101 37 37 37 0 120.673 119.977 0.696 0.007 0.669
C61 C111 #11 S131 37 37 18 0 121.088 113.991 7.097 1.080 1.029
C101 C111 #11 S131 37 37 18 0 118.160 113.991 4.169 0.381 1.029
C21 N121 #12 H1 63 40 28 0 116.601 116.188 0.413 0.002 0.670
C21 N121 #12 H2 63 40 28 0 114.718 116.188 -1.470 0.032 0.670
H1 N121 #12 H2 28 40 28 0 112.793 109.160 3.633 0.158 0.560
C111 S131 #13 O141 37 18 32 0 107.376 105.280 2.096 0.142 1.497
C111 S131 #13 O151 37 18 32 0 107.712 105.280 2.432 0.191 1.497
C111 S131 #13 N161 37 18 43 0 103.759 99.200 4.559 0.625 1.416
O141 S131 #13 O151 32 18 32 0 120.986 120.924 0.062 0.000 1.569
O141 S131 #13 N161 32 18 43 0 108.192 108.548 -0.356 0.004 1.569
O151 S131 #13 N161 32 18 43 0 107.522 108.548 -1.026 0.036 1.569
S131 N161 #16 C171 18 43 1 0 118.908 115.011 3.897 0.361 1.116
S131 N161 #16 H7 18 43 28 0 112.212 116.881 -4.669 0.310 0.628
C171 N161 #16 H7 1 43 28 0 116.210 113.739 2.471 0.085 0.646
N161 C171 #17 H8 43 1 5 0 111.655 109.083 2.572 0.099 0.692
N161 C171 #17 H9 43 1 5 0 110.596 109.083 1.513 0.034 0.692
N161 C171 #17 H10 43 1 5 0 108.772 109.083 -0.311 0.001 0.692
H8 C171 #17 H9 5 1 5 0 109.964 108.836 1.128 0.014 0.516
H8 C171 #17 H10 5 1 5 0 107.810 108.836 -1.026 0.012 0.516
H9 C171 #17 H10 5 1 5 0 107.922 108.836 -0.914 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 7.2525
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 S11 #1 C51 63 44 63 0 87.497 -0.998 0.002 -0.002 0.591
C51 S11 #1 C21 63 44 63 0 87.497 -0.998 -0.001 0.001 0.591
S11 C21 #2 N31 44 63 66 0 113.864 -0.652 0.002 -0.001 0.542
N31 C21 #2 S11 66 63 44 0 113.864 -0.652 0.002 -0.001 0.365
S11 C21 #2 N121 44 63 40 0 121.555 -4.326 0.002 -0.009 0.500
N121 C21 #2 S11 40 63 44 0 121.555 -4.326 0.000 0.001 0.300
N31 C21 #2 N121 66 63 40 0 124.579 -6.347 0.002 -0.009 0.300
N121 C21 #2 N31 40 63 66 0 124.579 -6.347 0.000 0.002 0.300
C21 N31 #3 N41 63 66 66 0 112.502 5.767 0.002 0.006 0.234
N41 N31 #3 C21 66 66 63 0 112.502 5.767 0.010 0.011 0.077
N31 N41 #4 C51 66 66 63 0 112.016 5.281 0.010 0.010 0.077
C51 N41 #4 N31 63 66 66 0 112.016 5.281 0.005 0.014 0.234
S11 C51 #5 N41 44 63 66 0 114.103 -0.413 -0.001 0.000 0.542
N41 C51 #5 S11 66 63 44 0 114.103 -0.413 0.005 -0.002 0.365
S11 C51 #5 C61 44 63 37 1 121.348 -0.289 -0.001 0.000 0.500
C61 C51 #5 S11 37 63 44 1 121.348 -0.289 0.025 -0.005 0.300
N41 C51 #5 C61 66 63 37 1 124.535 -3.595 0.005 -0.012 0.300
C61 C51 #5 N41 37 63 66 1 124.535 -3.595 0.025 -0.067 0.300
C51 C61 #6 C71 63 37 37 2 119.128 -1.062 0.025 -0.020 0.300
C71 C61 #6 C51 37 37 63 2 119.128 -1.062 0.033 -0.026 0.300
C51 C61 #6 C111 63 37 37 2 122.549 2.359 0.025 0.044 0.300
C111 C61 #6 C51 37 37 63 2 122.549 2.359 0.032 0.057 0.300
C71 C61 #6 C111 37 37 37 0 118.263 -1.714 0.033 0.058 -0.411
C111 C61 #6 C71 37 37 37 0 118.263 -1.714 0.032 0.057 -0.411
C61 C71 #7 C81 37 37 37 0 120.957 0.980 0.033 -0.033 -0.411
C81 C71 #7 C61 37 37 37 0 120.957 0.980 0.023 -0.024 -0.411
C61 C71 #7 H3 37 37 5 0 120.429 -0.142 0.033 -0.003 0.250
H3 C71 #7 C61 5 37 37 0 120.429 -0.142 0.005 -0.001 0.279
C81 C71 #7 H3 37 37 5 0 118.610 -1.961 0.023 -0.029 0.250
H3 C71 #7 C81 5 37 37 0 118.610 -1.961 0.005 -0.007 0.279
C71 C81 #8 C91 37 37 37 0 120.110 0.133 0.023 -0.003 -0.411
C91 C81 #8 C71 37 37 37 0 120.110 0.133 0.018 -0.002 -0.411
C71 C81 #8 H4 37 37 5 0 119.944 -0.627 0.023 -0.009 0.250
H4 C81 #8 C71 5 37 37 0 119.944 -0.627 0.004 -0.002 0.279
C91 C81 #8 H4 37 37 5 0 119.946 -0.625 0.018 -0.007 0.250
H4 C81 #8 C91 5 37 37 0 119.946 -0.625 0.004 -0.002 0.279
C81 C91 #9 C101 37 37 37 0 119.938 -0.039 0.018 0.001 -0.411
C101 C91 #9 C81 37 37 37 0 119.938 -0.039 0.020 0.001 -0.411
C81 C91 #9 H5 37 37 5 0 120.071 -0.500 0.018 -0.006 0.250
H5 C91 #9 C81 5 37 37 0 120.071 -0.500 0.004 -0.001 0.279
C101 C91 #9 H5 37 37 5 0 119.990 -0.581 0.020 -0.007 0.250
H5 C91 #9 C101 5 37 37 0 119.990 -0.581 0.004 -0.002 0.279
C91 C101 #10 C111 37 37 37 0 120.055 0.078 0.020 -0.002 -0.411
C111 C101 #10 C91 37 37 37 0 120.055 0.078 0.030 -0.002 -0.411
C91 C101 #10 H6 37 37 5 0 119.089 -1.482 0.020 -0.019 0.250
H6 C101 #10 C91 5 37 37 0 119.089 -1.482 0.005 -0.005 0.279
C111 C101 #10 H6 37 37 5 0 120.853 0.282 0.030 0.005 0.250
H6 C101 #10 C111 5 37 37 0 120.853 0.282 0.005 0.001 0.279
C61 C111 #11 C101 37 37 37 0 120.673 0.696 0.032 -0.023 -0.411
C101 C111 #11 C61 37 37 37 0 120.673 0.696 0.030 -0.021 -0.411
C61 C111 #11 S131 37 37 18 0 121.088 7.097 0.032 0.173 0.300
S131 C111 #11 C61 18 37 37 0 121.088 7.097 0.013 0.118 0.500
C101 C111 #11 S131 37 37 18 0 118.160 4.169 0.030 0.093 0.300
S131 C111 #11 C101 18 37 37 0 118.160 4.169 0.013 0.070 0.500
C21 N121 #12 H1 63 40 28 0 116.601 0.413 0.000 0.000 0.300
H1 N121 #12 C21 28 40 63 0 116.601 0.413 -0.004 0.000 0.100
C21 N121 #12 H2 63 40 28 0 114.718 -1.470 0.000 0.000 0.300
H2 N121 #12 C21 28 40 63 0 114.718 -1.470 -0.003 0.001 0.100
H1 N121 #12 H2 28 40 28 0 112.793 3.633 -0.004 -0.004 0.094
H2 N121 #12 H1 28 40 28 0 112.793 3.633 -0.003 -0.002 0.094
C111 S131 #13 O141 37 18 32 0 107.376 2.096 0.013 0.021 0.300
O141 S131 #13 C111 32 18 37 0 107.376 2.096 -0.004 -0.007 0.300
C111 S131 #13 O151 37 18 32 0 107.712 2.432 0.013 0.024 0.300
O151 S131 #13 C111 32 18 37 0 107.712 2.432 -0.002 -0.004 0.300
C111 S131 #13 N161 37 18 43 0 103.759 4.559 0.013 0.046 0.300
N161 S131 #13 C111 43 18 37 0 103.759 4.559 -0.031 -0.107 0.300
O141 S131 #13 O151 32 18 32 0 120.986 0.062 -0.004 0.000 0.404
O151 S131 #13 O141 32 18 32 0 120.986 0.062 -0.002 0.000 0.404
O141 S131 #13 N161 32 18 43 0 108.192 -0.356 -0.004 0.001 0.384
N161 S131 #13 O141 43 18 32 0 108.192 -0.356 -0.031 0.008 0.281
O151 S131 #13 N161 32 18 43 0 107.522 -1.026 -0.002 0.002 0.384
N161 S131 #13 O151 43 18 32 0 107.522 -1.026 -0.031 0.023 0.281
S131 N161 #16 C171 18 43 1 0 118.908 3.897 -0.031 -0.152 0.500
C171 N161 #16 S131 1 43 18 0 118.908 3.897 -0.014 -0.040 0.300
S131 N161 #16 H7 18 43 28 0 112.212 -4.669 -0.031 0.128 0.350
H7 N161 #16 S131 28 43 18 0 112.212 -4.669 0.000 0.000 0.050
C171 N161 #16 H7 1 43 28 0 116.210 2.471 -0.014 -0.025 0.300
H7 N161 #16 C171 28 43 1 0 116.210 2.471 0.000 0.000 0.100
N161 C171 #17 H8 43 1 5 0 111.655 2.572 -0.014 -0.026 0.300
H8 C171 #17 N161 5 1 43 0 111.655 2.572 0.000 0.000 0.100
N161 C171 #17 H9 43 1 5 0 110.596 1.513 -0.014 -0.016 0.300
H9 C171 #17 N161 5 1 43 0 110.596 1.513 0.000 0.000 0.100
N161 C171 #17 H10 43 1 5 0 108.772 -0.311 -0.014 0.003 0.300
H10 C171 #17 N161 5 1 43 0 108.772 -0.311 0.001 0.000 0.100
H8 C171 #17 H9 5 1 5 0 109.964 1.128 0.000 0.000 0.115
H9 C171 #17 H8 5 1 5 0 109.964 1.128 0.000 0.000 0.115
H8 C171 #17 H10 5 1 5 0 107.810 -1.026 0.000 0.000 0.115
H10 C171 #17 H8 5 1 5 0 107.810 -1.026 0.001 0.000 0.115
H9 C171 #17 H10 5 1 5 0 107.922 -0.914 0.000 0.000 0.115
H10 C171 #17 H9 5 1 5 0 107.922 -0.914 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2321
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C21 N31 N121 #12 44 63 66 40 -0.420 0.000 0.050
S11 C21 N121 N31 #3 44 63 40 66 0.450 0.000 0.050
N31 C21 N121 S11 #1 66 63 40 44 -0.466 0.000 0.050
S11 C51 N41 C61 #6 44 63 66 37 1.122 0.001 0.050
S11 C51 C61 N41 #4 44 63 37 66 -1.199 0.002 0.050
N41 C51 C61 S11 #1 66 63 37 44 1.243 0.002 0.050
C51 C61 C71 C111 #11 63 37 37 37 2.423 0.005 0.035
C51 C61 C111 C71 #7 63 37 37 37 -2.511 0.005 0.035
C71 C61 C111 C51 #5 37 37 37 63 2.403 0.004 0.035
C61 C71 C81 H3 #20 37 37 37 5 -0.681 0.000 0.015
C61 C71 H3 C81 #8 37 37 5 37 0.677 0.000 0.015
C81 C71 H3 C61 #6 37 37 5 37 -0.665 0.000 0.015
C71 C81 C91 H4 #21 37 37 37 5 -0.137 0.000 0.015
C71 C81 H4 C91 #9 37 37 5 37 0.137 0.000 0.015
C91 C81 H4 C71 #7 37 37 5 37 -0.137 0.000 0.015
C81 C91 C101 H5 #22 37 37 37 5 0.287 0.000 0.015
C81 C91 H5 C101 #10 37 37 5 37 -0.287 0.000 0.015
C101 C91 H5 C81 #8 37 37 5 37 0.287 0.000 0.015
C91 C101 C111 H6 #23 37 37 37 5 0.499 0.000 0.015
C91 C101 H6 C111 #11 37 37 5 37 -0.494 0.000 0.015
C111 C101 H6 C91 #9 37 37 5 37 0.503 0.000 0.015
C61 C111 C101 S131 #13 37 37 37 18 -2.825 0.006 0.035
C61 C111 S131 C101 #10 37 37 18 37 2.838 0.006 0.035
C101 C111 S131 C61 #6 37 37 18 37 -2.756 0.006 0.035
C21 N121 H1 H2 #19 63 40 28 28 39.939 -0.245 -0.007
C21 N121 H2 H1 #18 63 40 28 28 -39.192 -0.236 -0.007
H1 N121 H2 C21 #2 28 40 28 63 38.509 -0.228 -0.007
S131 N161 C171 H7 #24 18 43 1 28 36.170 0.000 0.000
S131 N161 H7 C171 #17 18 43 28 1 -33.921 0.000 0.000
C171 N161 H7 S131 #13 1 43 28 18 35.159 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6701
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S11 C21 #2 N31 #3 N41 44 63 66 66 0 0.490 0.001 0.000 7.000 0.000
S11 C21 #2 N121 #12 H1 44 63 40 28 0 -25.642 0.674 0.000 3.600 0.000
S11 C21 #2 N121 #12 H2 44 63 40 28 0 -160.673 0.394 0.000 3.600 0.000
S11 C51 #5 N41 #4 N31 44 63 66 66 0 -1.274 0.003 0.000 7.000 0.000
S11 C51 #5 C61 #6 C71 44 63 37 37 1 -65.992 1.502 0.000 1.800 0.000
S11 C51 #5 C61 #6 C111 44 63 37 37 1 116.883 1.432 0.000 1.800 0.000
C21 S11 #1 C51 #5 N41 63 44 63 66 0 1.279 0.003 0.000 7.000 0.000
C21 S11 #1 C51 #5 C61 63 44 63 37 0 -177.407 0.014 0.000 7.000 0.000
C21 N31 #3 N41 #4 C51 63 66 66 63 0 0.498 0.001 0.000 7.000 0.000
N31 C21 #2 S11 #1 C51 66 63 44 63 0 -0.983 0.002 0.000 7.000 0.000
N31 C21 #2 N121 #12 H1 66 63 40 28 0 153.811 0.701 0.000 3.600 0.000
N31 C21 #2 N121 #12 H2 66 63 40 28 0 18.780 0.373 0.000 3.600 0.000
N31 N41 #4 C51 #5 C61 66 66 63 37 0 177.365 0.015 0.000 7.000 0.000
N41 N31 #3 C21 #2 N121 66 66 63 40 0 -179.001 0.002 0.000 7.000 0.000
N41 C51 #5 C61 #6 C71 66 63 37 37 1 115.464 1.467 0.000 1.800 0.000
N41 C51 #5 C61 #6 C111 66 63 37 37 1 -61.661 1.394 0.000 1.800 0.000
C51 S11 #1 C21 #2 N121 63 44 63 40 0 178.525 0.005 0.000 7.000 0.000
C51 C61 #6 C71 #7 C81 63 37 37 37 0 -177.764 0.011 0.000 7.000 0.000
C51 C61 #6 C71 #7 H3 63 37 37 5 0 1.447 0.004 0.000 7.000 0.000
C51 C61 #6 C111 #11 C101 63 37 37 37 0 177.899 0.009 0.000 7.000 0.000
C51 C61 #6 C111 #11 S131 63 37 37 18 0 -5.401 0.062 0.000 7.000 0.000
C61 C71 #7 C81 #8 C91 37 37 37 37 0 0.164 0.000 0.000 7.000 0.000
C61 C71 #7 C81 #8 H4 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C61 C111 #11 C101 #10 C91 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000
C61 C111 #11 C101 #10 H6 37 37 37 5 0 178.780 0.003 0.000 7.000 0.000
C61 C111 #11 S131 #13 O141 37 37 18 32 0 -45.792 -0.723 -0.173 -0.965 -0.610
C61 C111 #11 S131 #13 O151 37 37 18 32 0 -177.569 -0.004 -0.173 -0.965 -0.610
C61 C111 #11 S131 #13 N161 37 37 18 43 0 68.628 -1.373 0.228 -1.741 -0.371
C71 C61 #6 C111 #11 C101 37 37 37 37 0 0.750 0.001 0.000 7.000 0.000
C71 C61 #6 C111 #11 S131 37 37 37 18 0 177.450 0.014 0.000 7.000 0.000
C71 C81 #8 C91 #9 C101 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000
C71 C81 #8 C91 #9 H5 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000
C81 C71 #7 C61 #6 C111 37 37 37 37 0 -0.515 0.001 0.000 7.000 0.000
C81 C91 #9 C101 #10 C111 37 37 37 37 0 0.272 0.000 0.000 7.000 0.000
C81 C91 #9 C101 #10 H6 37 37 37 5 0 -179.157 0.002 0.000 7.000 0.000
C91 C81 #8 C71 #7 H3 37 37 37 5 0 -179.060 0.002 0.000 7.000 0.000
C91 C101 #10 C111 #11 S131 37 37 37 18 0 -177.434 0.014 0.000 7.000 0.000
C101 C91 #9 C81 #8 H4 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000
C101 C111 #11 S131 #13 O141 37 37 18 32 0 130.989 -1.140 -0.173 -0.965 -0.610
C101 C111 #11 S131 #13 O151 37 37 18 32 0 -0.788 -0.783 -0.173 -0.965 -0.610
C101 C111 #11 S131 #13 N161 37 37 18 43 0 -114.591 -1.737 0.228 -1.741 -0.371
C111 C61 #6 C71 #7 H3 37 37 37 5 0 178.696 0.004 0.000 7.000 0.000
C111 C101 #10 C91 #9 H5 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C111 S131 #13 N161 #16 C171 37 18 43 1 0 61.023 -1.383 -1.139 -0.703 1.088
C111 S131 #13 N161 #16 H7 37 18 43 28 0 -79.372 -3.271 -2.014 -1.646 -2.068
S131 C111 #11 C101 #10 H6 18 37 37 5 0 1.985 0.008 0.000 7.000 0.000
S131 N161 #16 C171 #17 H8 18 43 1 5 0 45.540 -0.164 0.357 -0.918 0.000
S131 N161 #16 C171 #17 H9 18 43 1 5 0 -77.256 -0.655 0.357 -0.918 0.000
S131 N161 #16 C171 #17 H10 18 43 1 5 0 164.390 -0.060 0.357 -0.918 0.000
O141 S131 #13 N161 #16 C171 32 18 43 1 0 174.859 0.041 1.588 1.499 1.410
O141 S131 #13 N161 #16 H7 32 18 43 28 0 34.464 0.591 0.528 0.342 0.000
O151 S131 #13 N161 #16 C171 32 18 43 1 0 -52.916 2.275 1.588 1.499 1.410
O151 S131 #13 N161 #16 H7 32 18 43 28 0 166.689 0.025 0.528 0.342 0.000
H3 C71 #7 C81 #8 H4 5 37 37 5 0 0.781 0.001 0.000 7.000 0.000
H4 C81 #8 C91 #9 H5 5 37 37 5 0 0.452 0.000 0.000 7.000 0.000
H5 C91 #9 C101 #10 H6 5 37 37 5 0 0.512 0.001 0.000 7.000 0.000
H7 N161 #16 C171 #17 H8 28 43 1 5 0 -175.594 0.006 -0.249 0.382 0.343
H7 N161 #16 C171 #17 H9 28 43 1 5 0 61.610 0.113 -0.249 0.382 0.343
H7 N161 #16 C171 #17 H10 28 43 1 5 0 -56.744 0.077 -0.249 0.382 0.343
TOTAL TORSION STRAIN ENERGY = -0.0426
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-85.450 19.358 49.108 -29.750 -104.581 -0.227
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C61 #6 C21 #2 3.814 -0.030 0.222 -0.251 1.579 4.193 0.068
C61 #6 N31 #3 3.638 -0.038 0.179 -0.217 -1.210 3.955 0.063
C71 #7 S11 #1 3.380 1.008 2.256 -1.248 0.871 4.286 0.134
C71 #7 C21 #2 4.623 -0.052 0.019 -0.072 -4.926 4.193 0.068
C71 #7 N41 #4 3.493 0.011 0.294 -0.283 3.565 3.955 0.063
C81 #8 S11 #1 4.695 -0.106 0.041 -0.147 0.840 4.286 0.134
C81 #8 C51 #5 3.764 -0.014 0.261 -0.274 -3.185 4.193 0.068
C91 #9 C51 #5 4.279 -0.066 0.052 -0.119 -3.741 4.193 0.068
C91 #9 C61 #6 2.819 3.636 5.388 -1.752 -0.690 4.193 0.068
C101 #10 S11 #1 5.044 -0.076 0.016 -0.092 0.782 4.286 0.134
C101 #10 N41 #4 4.504 -0.042 0.012 -0.054 3.698 3.955 0.063
C101 #10 C51 #5 3.795 -0.024 0.236 -0.260 -3.159 4.193 0.068
C101 #10 C71 #7 2.789 4.044 5.922 -1.878 1.974 4.193 0.068
C111 #11 S11 #1 3.847 -0.027 0.514 -0.541 0.046 4.286 0.134
C111 #11 C21 #2 4.757 -0.046 0.013 -0.059 -0.287 4.193 0.068
C111 #11 N31 #3 4.425 -0.046 0.015 -0.060 0.226 3.955 0.063
C111 #11 N41 #4 3.186 0.332 0.845 -0.513 0.234 3.955 0.063
C111 #11 C81 #8 2.792 4.002 5.867 -1.865 0.118 4.193 0.068
N121 #12 N41 #4 3.532 -0.056 0.158 -0.214 20.782 3.767 0.070
N121 #12 C51 #5 3.703 -0.034 0.212 -0.245 -19.071 4.055 0.068
S131 #13 S11 #1 4.313 -0.251 0.185 -0.435 -8.810 4.203 0.258
S131 #13 C21 #2 4.778 -0.080 0.018 -0.098 45.993 4.100 0.133
S131 #13 N31 #3 4.313 -0.093 0.028 -0.121 -37.236 3.830 0.132
S131 #13 N41 #4 3.328 0.088 0.748 -0.660 -48.087 3.830 0.132
S131 #13 C51 #5 3.130 1.639 3.174 -1.535 36.847 4.100 0.133
S131 #13 C71 #7 4.075 -0.133 0.144 -0.278 -13.104 4.100 0.133
S131 #13 C81 #8 4.573 -0.098 0.032 -0.130 -15.589 4.100 0.133
S131 #13 C91 #9 4.047 -0.133 0.157 -0.290 -13.193 4.100 0.133
O141 #14 S11 #1 3.614 0.008 0.534 -0.525 4.713 4.075 0.120
O141 #14 C21 #2 4.043 -0.063 0.049 -0.111 -24.369 3.955 0.064
O141 #14 N31 #3 3.890 -0.063 0.029 -0.093 18.521 3.620 0.074
O141 #14 N41 #4 3.295 -0.033 0.240 -0.274 21.814 3.620 0.074
O141 #14 C51 #5 2.982 0.933 1.734 -0.801 -23.140 3.955 0.064
O141 #14 C61 #6 3.112 0.502 1.111 -0.609 -2.713 3.955 0.064
O141 #14 C71 #7 4.448 -0.046 0.014 -0.060 7.198 3.955 0.064
O141 #14 C101 #10 3.736 -0.054 0.132 -0.187 6.414 3.955 0.064
O151 #15 C51 #5 4.524 -0.042 0.011 -0.053 -15.342 3.955 0.064
O151 #15 C61 #6 3.921 -0.064 0.072 -0.136 -2.161 3.955 0.064
O151 #15 C91 #9 4.280 -0.054 0.023 -0.077 7.477 3.955 0.064
O151 #15 C101 #10 2.890 1.394 2.374 -0.980 8.260 3.955 0.064
N161 #16 S11 #1 4.703 -0.090 0.026 -0.117 5.107 4.162 0.130
N161 #16 C21 #2 4.630 -0.045 0.012 -0.057 -29.960 4.055 0.068
N161 #16 N31 #3 3.747 -0.070 0.075 -0.146 27.019 3.767 0.070
N161 #16 N41 #4 2.805 1.201 2.149 -0.948 35.929 3.767 0.070
N161 #16 C51 #5 3.281 0.329 0.866 -0.537 -29.609 4.055 0.068
N161 #16 C61 #6 3.337 0.236 0.717 -0.481 -3.560 4.055 0.068
N161 #16 C71 #7 4.623 -0.045 0.012 -0.057 9.740 4.055 0.068
N161 #16 C101 #10 3.737 -0.042 0.189 -0.231 9.014 4.055 0.068
C171 #17 N41 #4 3.594 -0.058 0.134 -0.192 -10.959 3.795 0.067
C171 #17 C51 #5 4.132 -0.066 0.056 -0.122 9.183 4.075 0.067
C171 #17 C61 #6 3.903 -0.061 0.115 -0.176 1.584 4.075 0.067
C171 #17 C101 #10 3.832 -0.054 0.145 -0.199 -4.564 4.075 0.067
C171 #17 C111 #11 3.221 0.485 1.097 -0.612 -0.244 4.075 0.067
C171 #17 O141 #14 3.879 -0.068 0.052 -0.120 -14.655 3.795 0.069
C171 #17 O151 #15 3.060 0.358 0.916 -0.559 -18.518 3.795 0.069
H1 #18 S11 #1 2.805 -0.030 0.028 -0.058 -2.791 2.793 0.030
H2 #19 N31 #3 2.544 -0.018 0.014 -0.032 -12.982 2.494 0.018
H3 #20 S11 #1 3.222 0.167 0.489 -0.323 -1.218 3.929 0.044
H3 #20 N41 #4 3.664 -0.027 0.011 -0.039 -4.534 3.368 0.034
H3 #20 C51 #5 2.691 0.750 1.202 -0.452 4.431 3.793 0.025
H3 #20 C91 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #20 C101 #10 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H3 #20 C111 #11 3.410 -0.006 0.092 -0.098 -0.097 3.793 0.025
H4 #21 C61 #6 3.423 -0.007 0.088 -0.096 0.570 3.793 0.025
H4 #21 C101 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H4 #21 C111 #11 3.880 -0.024 0.018 -0.042 -0.114 3.793 0.025
H4 #21 H3 #20 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H5 #22 C61 #6 3.907 -0.024 0.017 -0.040 0.667 3.793 0.025
H5 #22 C71 #7 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #22 C111 #11 3.410 -0.006 0.093 -0.098 -0.097 3.793 0.025
H5 #22 H4 #21 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #23 C61 #6 3.432 -0.009 0.086 -0.094 0.569 3.793 0.025
H6 #23 C71 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H6 #23 C81 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6 #23 S131 #13 2.876 0.403 0.906 -0.503 18.478 3.643 0.054
H6 #23 O151 #15 2.457 0.759 1.289 -0.530 -12.914 3.368 0.034
H6 #23 H5 #22 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H7 #24 N41 #4 1.999 0.105 0.257 -0.153 -23.019 2.494 0.018
H7 #24 C51 #5 2.772 0.134 0.371 -0.237 16.064 3.403 0.031
H7 #24 C61 #6 3.262 -0.029 0.054 -0.083 2.232 3.403 0.031
H7 #24 C111 #11 3.083 -0.012 0.108 -0.119 -0.300 3.403 0.031
H8 #25 C101 #10 3.724 -0.024 0.031 -0.055 0.000 3.793 0.025
H8 #25 C111 #11 3.460 -0.012 0.078 -0.089 0.000 3.793 0.025
H8 #25 S131 #13 2.872 0.412 0.920 -0.508 0.000 3.643 0.054
H8 #25 O151 #15 2.677 0.229 0.535 -0.306 0.000 3.368 0.034
H9 #26 N41 #4 3.357 -0.034 0.035 -0.069 0.000 3.368 0.034
H9 #26 C51 #5 3.802 -0.025 0.024 -0.048 0.000 3.793 0.025
H9 #26 C61 #6 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025
H9 #26 C101 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H9 #26 C111 #11 2.978 0.199 0.435 -0.236 0.000 3.793 0.025
H9 #26 S131 #13 3.097 0.085 0.397 -0.312 0.000 3.643 0.054
H9 #26 O151 #15 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034
H9 #26 H7 #24 2.505 -0.004 0.082 -0.086 0.000 2.792 0.021
H10 #27 S131 #13 3.611 -0.054 0.061 -0.115 0.000 3.643 0.054
H10 #27 H7 #24 2.450 0.007 0.106 -0.099 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA 981051408
New Structure Name/Conformational Index: CUBTUO
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NIM+ N2 #2 NIM+ C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CR C8 #10 C5 C9 #11 CIM+ C10 #12 C5
C11 #13 CR C12 #14 CR H1 #15 HC H2 #16 HC
H3 #17 HIM+ H4 #18 HC H5 #19 HIM+ H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC
H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC
H15 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 81 N2 #2 81 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 1 C8 #10 78 C9 #11 80 C10 #12 78
C11 #13 1 C12 #14 1 H1 #15 5 H2 #16 5
H3 #17 36 H4 #18 5 H5 #19 36 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5
H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5
H15 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.500 N2 #2 0.500 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000
H15 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.700 N2 #2 -0.700 C1 #3 -0.143 C2 #4 -0.143
C3 #5 -0.143 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150
C7 #9 0.311 C8 #10 0.182 C9 #11 0.650 C10 #12 0.200
C11 #13 0.143 C12 #14 0.143 H1 #15 0.150 H2 #16 0.150
H3 #17 0.450 H4 #18 0.150 H5 #19 0.450 H6 #20 0.150
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000
H15 #29 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 62.99489
Bond Stretching 3.30773
Angle Bending 3.06472
Out-of-Plane Bending 0.03734
Stretch-Bend 0.24953
Bond Torsion
Rotatable Bonds 0.13170
Ring Bonds 0.11111
Total Torsion 0.24281
Nonbonded
vdW Repulsion 49.16804
vdW Attraction -26.73220
Net vdW 22.43584
Electrostatic 33.65690
RMS gradient = 2.76E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C8 #10 81 78 0 1.395 1.381 0.014 0.070 5.046
N1 #1 C9 #11 81 80 0 1.333 1.335 -0.002 0.003 8.237
N1 #1 H3 #17 81 36 0 1.021 1.016 0.005 0.013 6.980
N2 #2 C9 #11 81 80 0 1.335 1.335 0.000 0.000 8.237
N2 #2 C10 #12 81 78 0 1.378 1.381 -0.003 0.004 5.046
N2 #2 H5 #19 81 36 0 1.018 1.016 0.002 0.002 6.980
C1 #3 C2 #4 37 37 0 1.419 1.374 0.045 0.732 5.573
C1 #3 C6 #8 37 37 0 1.407 1.374 0.033 0.418 5.573
C1 #3 C7 #9 37 1 0 1.515 1.486 0.029 0.282 4.957
C2 #4 C3 #5 37 37 0 1.415 1.374 0.041 0.634 5.573
C2 #4 C11 #13 37 1 0 1.511 1.486 0.025 0.208 4.957
C3 #5 C4 #6 37 37 0 1.404 1.374 0.030 0.331 5.573
C3 #5 C12 #14 37 1 0 1.508 1.486 0.022 0.162 4.957
C4 #6 C5 #7 37 37 0 1.390 1.374 0.016 0.099 5.573
C4 #6 H1 #15 37 5 0 1.089 1.084 0.005 0.011 5.306
C5 #7 C6 #8 37 37 0 1.390 1.374 0.016 0.094 5.573
C5 #7 H2 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #8 H15 #29 37 5 0 1.089 1.084 0.005 0.010 5.306
C7 #9 C8 #10 1 78 0 1.489 1.465 0.024 0.185 4.593
C7 #9 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #9 H8 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C8 #10 C10 #12 78 78 0 1.375 1.374 0.001 0.001 5.573
C9 #11 H4 #18 80 5 0 1.084 1.076 0.008 0.024 5.633
C10 #12 H6 #20 78 5 0 1.077 1.080 -0.003 0.004 5.506
C11 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H10 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H11 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #14 H12 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #14 H13 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.3077
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C8 N1 #1 C9 78 81 80 0 111.483 110.556 0.927 0.018 0.957
C8 N1 #1 H3 78 81 36 0 123.821 124.658 -0.837 0.009 0.578
C9 N1 #1 H3 80 81 36 0 124.695 124.787 -0.092 0.000 0.575
C9 N2 #2 C10 80 81 78 0 110.525 110.556 -0.031 0.000 0.957
C9 N2 #2 H5 80 81 36 0 124.113 124.787 -0.674 0.006 0.575
C10 N2 #2 H5 78 81 36 0 125.361 124.658 0.703 0.006 0.578
C2 C1 #3 C6 37 37 37 0 119.597 119.977 -0.380 0.002 0.669
C2 C1 #3 C7 37 37 1 0 122.611 120.419 2.192 0.083 0.803
C6 C1 #3 C7 37 37 1 0 117.748 120.419 -2.671 0.128 0.803
C1 C2 #4 C3 37 37 37 0 119.079 119.977 -0.898 0.012 0.669
C1 C2 #4 C11 37 37 1 0 120.678 120.419 0.259 0.001 0.803
C3 C2 #4 C11 37 37 1 0 120.153 120.419 -0.266 0.001 0.803
C2 C3 #5 C4 37 37 37 0 119.731 119.977 -0.246 0.001 0.669
C2 C3 #5 C12 37 37 1 0 122.178 120.419 1.759 0.054 0.803
C4 C3 #5 C12 37 37 1 0 118.091 120.419 -2.328 0.097 0.803
C3 C4 #6 C5 37 37 37 0 120.920 119.977 0.943 0.013 0.669
C3 C4 #6 H1 37 37 5 0 120.330 120.571 -0.241 0.001 0.563
C5 C4 #6 H1 37 37 5 0 118.739 120.571 -1.832 0.042 0.563
C4 C5 #7 C6 37 37 37 0 119.814 119.977 -0.163 0.000 0.669
C4 C5 #7 H2 37 37 5 0 119.845 120.571 -0.726 0.007 0.563
C6 C5 #7 H2 37 37 5 0 120.331 120.571 -0.240 0.001 0.563
C1 C6 #8 C5 37 37 37 0 120.815 119.977 0.838 0.010 0.669
C1 C6 #8 H15 37 37 5 0 120.838 120.571 0.267 0.001 0.563
C5 C6 #8 H15 37 37 5 0 118.343 120.571 -2.228 0.062 0.563
C1 C7 #9 C8 37 1 78 0 113.080 110.638 2.442 0.129 1.005
C1 C7 #9 H7 37 1 5 0 110.744 109.491 1.253 0.021 0.627
C1 C7 #9 H8 37 1 5 0 109.728 109.491 0.237 0.001 0.627
C8 C7 #9 H7 78 1 5 0 109.240 109.078 0.162 0.000 0.640
C8 C7 #9 H8 78 1 5 0 107.999 109.078 -1.079 0.016 0.640
H7 C7 #9 H8 5 1 5 0 105.752 108.836 -3.084 0.110 0.516
N1 C8 #10 C7 81 78 1 0 124.492 121.477 3.015 0.183 0.938
N1 C8 #10 C10 81 78 78 0 104.512 105.130 -0.618 0.011 1.302
C7 C8 #10 C10 1 78 78 0 130.996 130.960 0.036 0.000 0.744
N1 C9 #11 N2 81 80 81 0 106.226 108.609 -2.383 0.153 1.205
N1 C9 #11 H4 81 80 5 0 126.869 125.682 1.187 0.020 0.651
N2 C9 #11 H4 81 80 5 0 126.905 125.682 1.223 0.021 0.651
N2 C10 #12 C8 81 78 78 0 107.254 105.130 2.124 0.127 1.302
N2 C10 #12 H6 81 78 5 0 118.565 109.881 8.684 0.842 0.542
C8 C10 #12 H6 78 78 5 0 134.181 128.000 6.181 0.438 0.546
C2 C11 #13 H9 37 1 5 0 111.338 109.491 1.847 0.046 0.627
C2 C11 #13 H10 37 1 5 0 112.341 109.491 2.850 0.109 0.627
C2 C11 #13 H11 37 1 5 0 109.792 109.491 0.301 0.001 0.627
H9 C11 #13 H10 5 1 5 0 105.404 108.836 -3.432 0.136 0.516
H9 C11 #13 H11 5 1 5 0 109.206 108.836 0.370 0.002 0.516
H10 C11 #13 H11 5 1 5 0 108.618 108.836 -0.218 0.001 0.516
C3 C12 #14 H12 37 1 5 0 110.482 109.491 0.991 0.013 0.627
C3 C12 #14 H13 37 1 5 0 110.168 109.491 0.677 0.006 0.627
C3 C12 #14 H14 37 1 5 0 111.594 109.491 2.103 0.060 0.627
H12 C12 #14 H13 5 1 5 0 109.792 108.836 0.956 0.010 0.516
H12 C12 #14 H14 5 1 5 0 107.026 108.836 -1.810 0.038 0.516
H13 C12 #14 H14 5 1 5 0 107.687 108.836 -1.149 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 3.0647
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C8 N1 #1 C9 78 81 80 0 111.483 0.927 0.014 0.012 0.366
C9 N1 #1 C8 80 81 78 0 111.483 0.927 -0.002 -0.002 0.419
C8 N1 #1 H3 78 81 36 0 123.821 -0.837 0.014 -0.011 0.368
H3 N1 #1 C8 36 81 78 0 123.821 -0.837 0.005 0.000 0.021
C9 N1 #1 H3 80 81 36 0 124.695 -0.092 -0.002 0.000 0.422
H3 N1 #1 C9 36 81 80 0 124.695 -0.092 0.005 0.000 0.018
C9 N2 #2 C10 80 81 78 0 110.525 -0.031 0.000 0.000 0.419
C10 N2 #2 C9 78 81 80 0 110.525 -0.031 -0.003 0.000 0.366
C9 N2 #2 H5 80 81 36 0 124.113 -0.674 0.000 0.000 0.422
H5 N2 #2 C9 36 81 80 0 124.113 -0.674 0.002 0.000 0.018
C10 N2 #2 H5 78 81 36 0 125.361 0.703 -0.003 -0.002 0.368
H5 N2 #2 C10 36 81 78 0 125.361 0.703 0.002 0.000 0.021
C2 C1 #3 C6 37 37 37 0 119.597 -0.380 0.045 0.018 -0.411
C6 C1 #3 C2 37 37 37 0 119.597 -0.380 0.033 0.013 -0.411
C2 C1 #3 C7 37 37 1 0 122.611 2.192 0.045 0.076 0.311
C7 C1 #3 C2 1 37 37 0 122.611 2.192 0.029 0.077 0.485
C6 C1 #3 C7 37 37 1 0 117.748 -2.671 0.033 -0.070 0.311
C7 C1 #3 C6 1 37 37 0 117.748 -2.671 0.029 -0.094 0.485
C1 C2 #4 C3 37 37 37 0 119.079 -0.898 0.045 0.041 -0.411
C3 C2 #4 C1 37 37 37 0 119.079 -0.898 0.041 0.038 -0.411
C1 C2 #4 C11 37 37 1 0 120.678 0.259 0.045 0.009 0.311
C11 C2 #4 C1 1 37 37 0 120.678 0.259 0.025 0.008 0.485
C3 C2 #4 C11 37 37 1 0 120.153 -0.266 0.041 -0.009 0.311
C11 C2 #4 C3 1 37 37 0 120.153 -0.266 0.025 -0.008 0.485
C2 C3 #5 C4 37 37 37 0 119.731 -0.246 0.041 0.011 -0.411
C4 C3 #5 C2 37 37 37 0 119.731 -0.246 0.030 0.008 -0.411
C2 C3 #5 C12 37 37 1 0 122.178 1.759 0.041 0.057 0.311
C12 C3 #5 C2 1 37 37 0 122.178 1.759 0.022 0.047 0.485
C4 C3 #5 C12 37 37 1 0 118.091 -2.328 0.030 -0.054 0.311
C12 C3 #5 C4 1 37 37 0 118.091 -2.328 0.022 -0.062 0.485
C3 C4 #6 C5 37 37 37 0 120.920 0.943 0.030 -0.029 -0.411
C5 C4 #6 C3 37 37 37 0 120.920 0.943 0.016 -0.016 -0.411
C3 C4 #6 H1 37 37 5 0 120.330 -0.241 0.030 -0.004 0.250
H1 C4 #6 C3 5 37 37 0 120.330 -0.241 0.005 -0.001 0.279
C5 C4 #6 H1 37 37 5 0 118.739 -1.832 0.016 -0.018 0.250
H1 C4 #6 C5 5 37 37 0 118.739 -1.832 0.005 -0.007 0.279
C4 C5 #7 C6 37 37 37 0 119.814 -0.163 0.016 0.003 -0.411
C6 C5 #7 C4 37 37 37 0 119.814 -0.163 0.016 0.003 -0.411
C4 C5 #7 H2 37 37 5 0 119.845 -0.726 0.016 -0.007 0.250
H2 C5 #7 C4 5 37 37 0 119.845 -0.726 0.004 -0.002 0.279
C6 C5 #7 H2 37 37 5 0 120.331 -0.240 0.016 -0.002 0.250
H2 C5 #7 C6 5 37 37 0 120.331 -0.240 0.004 -0.001 0.279
C1 C6 #8 C5 37 37 37 0 120.815 0.838 0.033 -0.029 -0.411
C5 C6 #8 C1 37 37 37 0 120.815 0.838 0.016 -0.013 -0.411
C1 C6 #8 H15 37 37 5 0 120.838 0.267 0.033 0.006 0.250
H15 C6 #8 C1 5 37 37 0 120.838 0.267 0.005 0.001 0.279
C5 C6 #8 H15 37 37 5 0 118.343 -2.228 0.016 -0.022 0.250
H15 C6 #8 C5 5 37 37 0 118.343 -2.228 0.005 -0.008 0.279
C1 C7 #9 C8 37 1 78 0 113.080 2.442 0.029 0.053 0.300
C8 C7 #9 C1 78 1 37 0 113.080 2.442 0.024 0.045 0.300
C1 C7 #9 H7 37 1 5 0 110.744 1.253 0.029 0.026 0.287
H7 C7 #9 C1 5 1 37 0 110.744 1.253 0.003 0.001 0.074
C1 C7 #9 H8 37 1 5 0 109.728 0.237 0.029 0.005 0.287
H8 C7 #9 C1 5 1 37 0 109.728 0.237 0.004 0.000 0.074
C8 C7 #9 H7 78 1 5 0 109.240 0.162 0.024 0.003 0.300
H7 C7 #9 C8 5 1 78 0 109.240 0.162 0.003 0.000 0.100
C8 C7 #9 H8 78 1 5 0 107.999 -1.079 0.024 -0.020 0.300
H8 C7 #9 C8 5 1 78 0 107.999 -1.079 0.004 -0.001 0.100
H7 C7 #9 H8 5 1 5 0 105.752 -3.084 0.003 -0.002 0.115
H8 C7 #9 H7 5 1 5 0 105.752 -3.084 0.004 -0.004 0.115
N1 C8 #10 C7 81 78 1 0 124.492 3.015 0.014 0.032 0.300
C7 C8 #10 N1 1 78 81 0 124.492 3.015 0.024 0.055 0.300
N1 C8 #10 C10 81 78 78 0 104.512 -0.618 0.014 -0.007 0.314
C10 C8 #10 N1 78 78 81 0 104.512 -0.618 0.001 0.001 -0.398
C7 C8 #10 C10 1 78 78 0 130.996 0.036 0.024 0.001 0.300
C10 C8 #10 C7 78 78 1 0 130.996 0.036 0.001 0.000 0.300
N1 C9 #11 N2 81 80 81 0 106.226 -2.383 -0.002 0.010 0.732
N2 C9 #11 N1 81 80 81 0 106.226 -2.383 0.000 -0.001 0.732
N1 C9 #11 H4 81 80 5 0 126.869 1.187 -0.002 -0.005 0.691
H4 C9 #11 N1 5 80 81 0 126.869 1.187 0.008 -0.002 -0.101
N2 C9 #11 H4 81 80 5 0 126.905 1.223 0.000 0.001 0.691
H4 C9 #11 N2 5 80 81 0 126.905 1.223 0.008 -0.002 -0.101
N2 C10 #12 C8 81 78 78 0 107.254 2.124 -0.003 -0.005 0.314
C8 C10 #12 N2 78 78 81 0 107.254 2.124 0.001 -0.003 -0.398
N2 C10 #12 H6 81 78 5 0 118.565 8.684 -0.003 -0.017 0.250
H6 C10 #12 N2 5 78 81 0 118.565 8.684 -0.003 -0.006 0.083
C8 C10 #12 H6 78 78 5 0 134.181 6.181 0.001 0.005 0.250
H6 C10 #12 C8 5 78 78 0 134.181 6.181 -0.003 -0.014 0.279
C2 C11 #13 H9 37 1 5 0 111.338 1.847 0.025 0.033 0.287
H9 C11 #13 C2 5 1 37 0 111.338 1.847 0.001 0.000 0.074
C2 C11 #13 H10 37 1 5 0 112.341 2.850 0.025 0.051 0.287
H10 C11 #13 C2 5 1 37 0 112.341 2.850 0.001 0.000 0.074
C2 C11 #13 H11 37 1 5 0 109.792 0.301 0.025 0.005 0.287
H11 C11 #13 C2 5 1 37 0 109.792 0.301 0.001 0.000 0.074
H9 C11 #13 H10 5 1 5 0 105.404 -3.432 0.001 -0.001 0.115
H10 C11 #13 H9 5 1 5 0 105.404 -3.432 0.001 -0.001 0.115
H9 C11 #13 H11 5 1 5 0 109.206 0.370 0.001 0.000 0.115
H11 C11 #13 H9 5 1 5 0 109.206 0.370 0.001 0.000 0.115
H10 C11 #13 H11 5 1 5 0 108.618 -0.218 0.001 0.000 0.115
H11 C11 #13 H10 5 1 5 0 108.618 -0.218 0.001 0.000 0.115
C3 C12 #14 H12 37 1 5 0 110.482 0.991 0.022 0.016 0.287
H12 C12 #14 C3 5 1 37 0 110.482 0.991 0.002 0.000 0.074
C3 C12 #14 H13 37 1 5 0 110.168 0.677 0.022 0.011 0.287
H13 C12 #14 C3 5 1 37 0 110.168 0.677 0.001 0.000 0.074
C3 C12 #14 H14 37 1 5 0 111.594 2.103 0.022 0.033 0.287
H14 C12 #14 C3 5 1 37 0 111.594 2.103 0.002 0.001 0.074
H12 C12 #14 H13 5 1 5 0 109.792 0.956 0.002 0.000 0.115
H13 C12 #14 H12 5 1 5 0 109.792 0.956 0.001 0.000 0.115
H12 C12 #14 H14 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115
H14 C12 #14 H12 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115
H13 C12 #14 H14 5 1 5 0 107.687 -1.149 0.001 0.000 0.115
H14 C12 #14 H13 5 1 5 0 107.687 -1.149 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2495
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C8 N1 C9 H3 #17 78 81 80 36 0.059 0.000 0.016
C8 N1 H3 C9 #11 78 81 36 80 -0.066 0.000 0.016
C9 N1 H3 C8 #10 80 81 36 78 0.067 0.000 0.016
C9 N2 C10 H5 #19 80 81 78 36 0.000 0.000 0.016
C9 N2 H5 C10 #12 80 81 36 78 0.000 0.000 0.016
C10 N2 H5 C9 #11 78 81 36 80 0.000 0.000 0.016
C2 C1 C6 C7 #9 37 37 37 1 -2.079 0.004 0.040
C2 C1 C7 C6 #8 37 37 1 37 2.146 0.004 0.040
C6 C1 C7 C2 #4 37 37 1 37 -2.043 0.004 0.040
C1 C2 C3 C11 #13 37 37 37 1 -2.963 0.008 0.040
C1 C2 C11 C3 #5 37 37 1 37 3.011 0.008 0.040
C3 C2 C11 C1 #3 37 37 1 37 -2.995 0.008 0.040
C2 C3 C4 C12 #14 37 37 37 1 0.121 0.000 0.040
C2 C3 C12 C4 #6 37 37 1 37 -0.124 0.000 0.040
C4 C3 C12 C2 #4 37 37 1 37 0.119 0.000 0.040
C3 C4 C5 H1 #15 37 37 37 5 -1.017 0.000 0.015
C3 C4 H1 C5 #7 37 37 5 37 1.010 0.000 0.015
C5 C4 H1 C3 #5 37 37 5 37 -0.995 0.000 0.015
C4 C5 C6 H2 #16 37 37 37 5 -0.977 0.000 0.015
C4 C5 H2 C6 #8 37 37 5 37 0.977 0.000 0.015
C6 C5 H2 C4 #6 37 37 5 37 -0.982 0.000 0.015
C1 C6 C5 H15 #29 37 37 37 5 0.594 0.000 0.015
C1 C6 H15 C5 #7 37 37 5 37 -0.594 0.000 0.015
C5 C6 H15 C1 #3 37 37 5 37 0.579 0.000 0.015
N1 C8 C7 C10 #12 81 78 1 78 0.000 0.000 0.045
N1 C8 C10 C7 #9 81 78 78 1 0.000 0.000 0.045
C7 C8 C10 N1 #1 1 78 78 81 0.000 0.000 0.045
N1 C9 N2 H4 #18 81 80 81 5 0.000 0.000 0.057
N1 C9 H4 N2 #2 81 80 5 81 0.000 0.000 0.057
N2 C9 H4 N1 #1 81 80 5 81 0.000 0.000 0.057
N2 C10 C8 H6 #20 81 78 78 5 0.000 0.000 0.046
N2 C10 H6 C8 #10 81 78 5 78 0.000 0.000 0.046
C8 C10 H6 N2 #2 78 78 5 81 0.000 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0373
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C8 #10 C7 #9 C1 81 78 1 37 0 -0.891 0.000 0.000 0.000 0.000
N1 C8 #10 C7 #9 H7 81 78 1 5 0 -124.707 0.000 0.000 0.000 0.000
N1 C8 #10 C7 #9 H8 81 78 1 5 0 120.727 0.000 0.000 0.000 0.000
N1 C8 #10 C10 #12 N2 81 78 78 81 0 -0.008 0.000 0.000 7.000 0.000
N1 C8 #10 C10 #12 H6 81 78 78 5 0 179.990 0.000 0.000 7.000 0.000
N1 C9 #11 N2 #2 C10 81 80 81 78 0 0.030 0.000 0.000 4.000 0.000
N1 C9 #11 N2 #2 H5 81 80 81 36 0 179.984 0.000 0.000 4.000 0.000
N2 C9 #11 N1 #1 C8 81 80 81 78 0 -0.036 0.000 0.000 4.000 0.000
N2 C9 #11 N1 #1 H3 81 80 81 36 0 179.892 0.000 0.000 4.000 0.000
N2 C10 #12 C8 #10 C7 81 78 78 1 0 -179.991 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -2.529 0.014 0.000 7.000 0.000
C1 C2 #4 C3 #5 C12 37 37 37 1 0 177.614 0.012 0.000 7.000 0.000
C1 C2 #4 C11 #13 H9 37 37 1 5 0 40.043 -0.076 0.000 -0.420 0.391
C1 C2 #4 C11 #13 H10 37 37 1 5 0 158.003 0.057 0.000 -0.420 0.391
C1 C2 #4 C11 #13 H11 37 37 1 5 0 -81.017 -0.303 0.000 -0.420 0.391
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.434 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H2 37 37 37 5 0 -179.302 0.001 0.000 7.000 0.000
C1 C7 #9 C8 #10 C10 37 1 78 78 0 179.089 0.000 0.000 0.000 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.665 0.001 0.000 7.000 0.000
C2 C1 #3 C6 #8 H15 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 1 78 0 -86.725 0.083 0.000 0.000 0.200
C2 C1 #3 C7 #9 H7 37 37 1 5 0 36.261 -0.014 0.000 -0.420 0.391
C2 C1 #3 C7 #9 H8 37 37 1 5 0 152.635 0.080 0.000 -0.420 0.391
C2 C3 #5 C4 #6 C5 37 37 37 37 0 1.465 0.005 0.000 7.000 0.000
C2 C3 #5 C4 #6 H1 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000
C2 C3 #5 C12 #14 H12 37 37 1 5 0 -53.290 -0.258 0.000 -0.420 0.391
C2 C3 #5 C12 #14 H13 37 37 1 5 0 68.194 -0.344 0.000 -0.420 0.391
C2 C3 #5 C12 #14 H14 37 37 1 5 0 -172.238 0.008 0.000 -0.420 0.391
C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.135 0.010 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 1 0 179.666 0.000 0.000 7.000 0.000
C3 C2 #4 C11 #13 H9 37 37 1 5 0 -143.440 0.112 0.000 -0.420 0.391
C3 C2 #4 C11 #13 H10 37 37 1 5 0 -25.480 0.164 0.000 -0.420 0.391
C3 C2 #4 C11 #13 H11 37 37 1 5 0 95.500 -0.165 0.000 -0.420 0.391
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H2 37 37 37 5 0 178.907 0.003 0.000 7.000 0.000
C4 C3 #5 C2 #4 C11 37 37 37 1 0 -179.101 0.002 0.000 7.000 0.000
C4 C3 #5 C12 #14 H12 37 37 1 5 0 126.851 0.110 0.000 -0.420 0.391
C4 C3 #5 C12 #14 H13 37 37 1 5 0 -111.665 0.010 0.000 -0.420 0.391
C4 C3 #5 C12 #14 H14 37 37 1 5 0 7.903 0.367 0.000 -0.420 0.391
C4 C5 #7 C6 #8 H15 37 37 37 5 0 178.891 0.003 0.000 7.000 0.000
C5 C4 #6 C3 #5 C12 37 37 37 1 0 -178.672 0.004 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 1 0 -178.316 0.006 0.000 7.000 0.000
C6 C1 #3 C2 #4 C11 37 37 37 1 0 178.689 0.004 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 1 78 0 90.850 0.104 0.000 0.000 0.200
C6 C1 #3 C7 #9 H7 37 37 1 5 0 -146.164 0.104 0.000 -0.420 0.391
C6 C1 #3 C7 #9 H8 37 37 1 5 0 -29.791 0.094 0.000 -0.420 0.391
C6 C5 #7 C4 #6 H1 37 37 37 5 0 -178.807 0.003 0.000 7.000 0.000
C7 C1 #3 C2 #4 C11 1 37 37 1 0 -3.780 0.030 0.000 7.000 0.000
C7 C1 #3 C6 #8 H15 1 37 37 5 0 2.376 0.012 0.000 7.000 0.000
C7 C8 #10 N1 #1 C9 1 78 81 80 0 -179.988 0.000 0.000 4.000 0.000
C7 C8 #10 N1 #1 H3 1 78 81 36 0 0.083 0.000 0.000 4.000 0.000
C7 C8 #10 C10 #12 H6 1 78 78 5 0 0.007 0.000 0.000 7.000 0.000
C8 N1 #1 C9 #11 H4 78 81 80 5 0 179.985 0.000 0.000 4.000 0.000
C8 C10 #12 N2 #2 C9 78 78 81 80 0 -0.014 0.000 0.000 4.000 0.000
C8 C10 #12 N2 #2 H5 78 78 81 36 0 -179.967 0.000 0.000 4.000 0.000
C9 N1 #1 C8 #10 C10 80 81 78 78 0 0.028 0.000 0.000 4.000 0.000
C9 N2 #2 C10 #12 H6 80 81 78 5 0 179.988 0.000 0.000 4.000 0.000
C10 N2 #2 C9 #11 H4 78 81 80 5 0 -179.991 0.000 0.000 4.000 0.000
C10 C8 #10 N1 #1 H3 78 78 81 36 0 -179.901 0.000 0.000 4.000 0.000
C10 C8 #10 C7 #9 H7 78 78 1 5 0 55.273 0.000 0.000 0.000 0.000
C10 C8 #10 C7 #9 H8 78 78 1 5 0 -59.293 0.000 0.000 0.000 0.000
C11 C2 #4 C3 #5 C12 1 37 37 1 0 1.042 0.002 0.000 7.000 0.000
C12 C3 #5 C4 #6 H1 1 37 37 5 0 0.150 0.000 0.000 7.000 0.000
H1 C4 #6 C5 #7 H2 5 37 37 5 0 0.066 0.000 0.000 7.000 0.000
H2 C5 #7 C6 #8 H15 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000
H3 N1 #1 C9 #11 H4 36 81 80 5 0 -0.087 0.000 0.000 4.000 0.000
H4 C9 #11 N2 #2 H5 5 80 81 36 0 -0.037 0.000 0.000 4.000 0.000
H5 N2 #2 C10 #12 H6 36 81 78 5 0 0.035 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2428
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
56.224 22.436 49.168 -26.732 33.657 0.132
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 N1 #1 2.884 1.517 2.541 -1.024 8.528 3.975 0.064
C2 #4 N1 #1 3.477 0.029 0.337 -0.307 9.458 3.975 0.064
C3 #5 N1 #1 4.455 -0.046 0.015 -0.061 7.405 3.975 0.064
C4 #6 C1 #3 2.802 3.867 5.691 -1.824 1.880 4.193 0.068
C5 #7 N1 #1 4.430 -0.047 0.016 -0.063 7.784 3.975 0.064
C5 #7 C2 #4 2.820 3.624 5.373 -1.749 1.868 4.193 0.068
C6 #8 N1 #1 3.481 0.027 0.332 -0.305 9.875 3.975 0.064
C6 #8 C3 #5 2.802 3.861 5.683 -1.822 1.880 4.193 0.068
C7 #9 N2 #2 3.685 -0.065 0.107 -0.172 -14.542 3.819 0.068
C7 #9 C3 #5 3.855 -0.057 0.134 -0.191 -2.851 4.075 0.067
C7 #9 C4 #6 4.315 -0.060 0.032 -0.091 -3.555 4.075 0.067
C7 #9 C5 #7 3.795 -0.049 0.163 -0.212 -3.027 4.075 0.067
C8 #10 C2 #4 3.364 0.384 0.950 -0.567 -1.905 4.193 0.068
C8 #10 C3 #5 4.604 -0.053 0.020 -0.073 -1.864 4.193 0.068
C8 #10 C5 #7 4.553 -0.056 0.023 -0.079 -1.970 4.193 0.068
C8 #10 C6 #8 3.326 0.465 1.074 -0.609 -2.014 4.193 0.068
C9 #11 C1 #3 4.207 -0.063 0.041 -0.104 -7.276 4.055 0.066
C9 #11 C7 #9 3.677 -0.055 0.149 -0.204 13.529 3.914 0.068
C10 #12 C1 #3 3.850 -0.039 0.198 -0.236 -1.833 4.193 0.068
C10 #12 C2 #4 4.665 -0.050 0.017 -0.067 -2.021 4.193 0.068
C10 #12 C6 #8 4.624 -0.052 0.019 -0.071 -2.132 4.193 0.068
C11 #13 N1 #1 3.850 -0.068 0.062 -0.129 -8.554 3.819 0.068
C11 #13 C4 #6 3.823 -0.053 0.149 -0.202 -1.384 4.075 0.067
C11 #13 C5 #7 4.331 -0.059 0.030 -0.089 -1.632 4.075 0.067
C11 #13 C6 #8 3.832 -0.054 0.144 -0.199 -1.381 4.075 0.067
C11 #13 C7 #9 3.007 0.827 1.604 -0.778 3.641 3.938 0.068
C11 #13 C8 #10 3.601 0.010 0.308 -0.298 2.375 4.075 0.067
C11 #13 C10 #12 4.648 -0.044 0.012 -0.056 2.028 4.075 0.067
C12 #14 C1 #3 3.845 -0.056 0.139 -0.194 -1.317 4.075 0.067
C12 #14 C5 #7 3.789 -0.048 0.166 -0.214 -1.396 4.075 0.067
C12 #14 C6 #8 4.308 -0.060 0.032 -0.092 -1.640 4.075 0.067
C12 #14 C11 #13 2.978 0.947 1.776 -0.829 1.694 3.938 0.068
H1 #15 C1 #3 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025
H1 #15 C2 #4 3.429 -0.008 0.087 -0.095 -1.541 3.793 0.025
H1 #15 C6 #8 3.384 -0.002 0.101 -0.103 -1.632 3.793 0.025
H1 #15 C12 #14 2.692 0.453 0.820 -0.368 1.955 3.599 0.028
H2 #16 C1 #3 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025
H2 #16 C2 #4 3.908 -0.024 0.017 -0.040 -1.806 3.793 0.025
H2 #16 C3 #5 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025
H2 #16 H1 #15 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H3 #17 N2 #2 3.120 -0.036 0.040 -0.076 -24.751 3.146 0.036
H3 #17 C1 #3 2.594 0.393 0.757 -0.364 -8.111 3.403 0.031
H3 #17 C2 #4 2.995 0.009 0.153 -0.144 -7.043 3.403 0.031
H3 #17 C6 #8 3.026 0.000 0.135 -0.135 -7.287 3.403 0.031
H3 #17 C7 #9 2.832 0.028 0.198 -0.170 12.112 3.276 0.033
H3 #17 C10 #12 3.175 -0.023 0.075 -0.099 6.951 3.403 0.031
H4 #18 C8 #10 3.303 0.015 0.136 -0.121 2.028 3.793 0.025
H4 #18 C10 #12 3.279 0.021 0.148 -0.127 2.245 3.793 0.025
H4 #18 H3 #17 2.564 -0.012 0.061 -0.074 6.430 2.792 0.021
H5 #19 N1 #1 3.114 -0.036 0.041 -0.077 -24.795 3.146 0.036
H5 #19 C8 #10 3.199 -0.025 0.068 -0.094 6.277 3.403 0.031
H5 #19 H4 #18 2.557 -0.011 0.064 -0.075 6.448 2.792 0.021
H6 #20 N1 #1 3.261 -0.030 0.058 -0.088 -7.898 3.409 0.033
H6 #20 C7 #9 3.123 0.020 0.162 -0.141 3.668 3.599 0.028
H6 #20 C9 #11 3.224 -0.010 0.100 -0.110 7.416 3.563 0.029
H6 #20 H5 #19 2.485 0.000 0.090 -0.090 6.633 2.792 0.021
H7 #21 N1 #1 3.274 -0.031 0.055 -0.085 0.000 3.409 0.033
H7 #21 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H7 #21 C6 #8 3.356 0.003 0.112 -0.109 0.000 3.793 0.025
H7 #21 C10 #12 2.916 0.273 0.544 -0.270 0.000 3.793 0.025
H7 #21 C11 #13 2.680 0.480 0.858 -0.379 0.000 3.599 0.028
H8 #22 N1 #1 3.239 -0.029 0.063 -0.091 0.000 3.409 0.033
H8 #22 C2 #4 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025
H8 #22 C5 #7 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H8 #22 C6 #8 2.615 1.020 1.561 -0.541 0.000 3.793 0.025
H8 #22 C10 #12 2.918 0.270 0.538 -0.269 0.000 3.793 0.025
H9 #23 N1 #1 3.216 -0.027 0.068 -0.096 0.000 3.409 0.033
H9 #23 C1 #3 2.748 0.588 0.982 -0.394 0.000 3.793 0.025
H9 #23 C3 #5 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025
H9 #23 C7 #9 2.712 0.410 0.761 -0.351 0.000 3.599 0.028
H9 #23 C8 #10 2.925 0.260 0.525 -0.265 0.000 3.793 0.025
H9 #23 C10 #12 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025
H9 #23 H7 #21 2.340 0.165 0.367 -0.202 0.000 2.970 0.022
H10 #24 C1 #3 3.439 -0.009 0.084 -0.093 0.000 3.793 0.025
H10 #24 C3 #5 2.691 0.749 1.201 -0.451 0.000 3.793 0.025
H10 #24 C12 #14 2.575 0.776 1.265 -0.488 0.000 3.599 0.028
H11 #25 C1 #3 2.991 0.186 0.416 -0.230 0.000 3.793 0.025
H11 #25 C3 #5 3.085 0.108 0.296 -0.188 0.000 3.793 0.025
H11 #25 C7 #9 3.277 -0.013 0.091 -0.103 0.000 3.599 0.028
H11 #25 C12 #14 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028
H11 #25 H7 #21 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022
H12 #26 C2 #4 2.831 0.408 0.735 -0.327 0.000 3.793 0.025
H12 #26 C4 #6 3.259 0.027 0.159 -0.132 0.000 3.793 0.025
H12 #26 C11 #13 2.848 0.200 0.456 -0.256 0.000 3.599 0.028
H12 #26 H10 #24 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H12 #26 H11 #25 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022
H13 #27 C2 #4 2.922 0.264 0.530 -0.266 0.000 3.793 0.025
H13 #27 C4 #6 3.164 0.063 0.223 -0.160 0.000 3.793 0.025
H13 #27 C11 #13 3.058 0.044 0.206 -0.162 0.000 3.599 0.028
H13 #27 H10 #24 2.365 0.138 0.327 -0.189 0.000 2.970 0.022
H14 #28 C2 #4 3.463 -0.012 0.077 -0.089 0.000 3.793 0.025
H14 #28 C4 #6 2.586 1.147 1.728 -0.582 0.000 3.793 0.025
H14 #28 C5 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025
H14 #28 H1 #15 2.316 0.193 0.410 -0.216 0.000 2.970 0.022
H15 #29 N1 #1 3.685 -0.027 0.012 -0.039 -9.337 3.409 0.033
H15 #29 C2 #4 3.437 -0.009 0.084 -0.093 -1.537 3.793 0.025
H15 #29 C3 #5 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025
H15 #29 C4 #6 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H15 #29 C7 #9 2.702 0.431 0.790 -0.359 4.229 3.599 0.028
H15 #29 C8 #10 3.404 -0.005 0.095 -0.100 2.625 3.793 0.025
H15 #29 H2 #16 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H15 #29 H8 #22 2.399 0.108 0.281 -0.173 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N 981051408
New Structure Name/Conformational Index: CUCDAF
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 2 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 O=CR C1 #4 CR
C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB
C10 #13 CB C11 #14 CR C12 #15 CR H2 #16 HC
H3 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H101 #21 HOR H111 #22 HC H112 #23 HC H113 #24 HC
H121 #25 HC H122 #26 HC H123 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 1
C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37
C10 #13 37 C11 #14 1 C12 #15 1 H2 #16 5
H3 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H101 #21 21 H111 #22 5 H112 #23 5 H113 #24 5
H121 #25 5 H122 #26 5 H123 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H2 #16 0.000
H3 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H101 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H121 #25 0.000 H122 #26 0.000 H123 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.570 C1 #4 0.518
C2 #5 -0.047 C3 #6 0.048 C4 #7 0.484 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.143 C9 #12 -0.143
C10 #13 0.086 C11 #14 0.000 C12 #15 0.143 H2 #16 0.100
H3 #17 0.100 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150
H101 #21 0.400 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000
H121 #25 0.000 H122 #26 0.000 H123 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 62.58537
Bond Stretching 4.44556
Angle Bending 4.14821
Out-of-Plane Bending 0.03834
Stretch-Bend 1.09477
Bond Torsion
Rotatable Bonds 1.96133
Ring Bonds 6.27666
Total Torsion 8.23798
Nonbonded
vdW Repulsion 62.14216
vdW Attraction -32.78998
Net vdW 29.35218
Electrostatic 15.26831
RMS gradient = 3.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 6 1 0 1.426 1.418 0.008 0.021 5.047
O1 #1 H101 #21 6 21 0 0.975 0.972 0.003 0.005 7.794
O2 #2 C2 #5 6 22 0 1.436 1.433 0.003 0.002 4.556
O2 #2 C3 #6 6 22 0 1.446 1.433 0.013 0.053 4.556
O3 #3 C4 #7 7 3 0 1.224 1.222 0.002 0.002 12.950
C1 #4 C2 #5 1 22 0 1.507 1.482 0.025 0.182 4.286
C1 #4 C9 #12 1 37 0 1.537 1.486 0.051 0.853 4.957
C1 #4 C11 #14 1 1 0 1.536 1.508 0.028 0.234 4.258
C2 #5 C3 #6 22 22 0 1.492 1.499 -0.007 0.016 3.969
C2 #5 H2 #16 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #6 C4 #7 22 3 0 1.471 1.465 0.006 0.011 4.593
C3 #6 H3 #17 22 5 0 1.083 1.082 0.001 0.000 5.191
C4 #7 C10 #13 3 37 1 1.485 1.457 0.028 0.243 4.488
C5 #8 C6 #9 37 37 0 1.387 1.374 0.013 0.064 5.573
C5 #8 C10 #13 37 37 0 1.403 1.374 0.029 0.312 5.573
C5 #8 H5 #18 37 5 0 1.089 1.084 0.005 0.009 5.306
C6 #9 C7 #10 37 37 0 1.390 1.374 0.016 0.104 5.573
C6 #9 H6 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #10 C8 #11 37 37 0 1.410 1.374 0.036 0.486 5.573
C7 #10 H7 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #11 C9 #12 37 37 0 1.424 1.374 0.050 0.907 5.573
C8 #11 C12 #15 37 1 0 1.509 1.486 0.023 0.187 4.957
C9 #12 C10 #13 37 37 0 1.419 1.374 0.045 0.729 5.573
C11 #14 H111 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #14 H112 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C11 #14 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #15 H121 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #26 1 5 0 1.092 1.093 -0.001 0.001 4.766
C12 #15 H123 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 4.4456
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 H101 1 6 21 0 105.893 106.503 -0.610 0.006 0.793
C2 O2 #2 C3 22 6 22 3 62.348 58.680 3.668 0.070 0.242
O1 C1 #4 C2 6 1 22 0 105.491 108.913 -3.422 0.338 1.287
O1 C1 #4 C9 6 1 37 0 110.709 107.978 2.731 0.141 0.878
O1 C1 #4 C11 6 1 1 0 108.452 108.133 0.319 0.002 0.992
C2 C1 #4 C9 22 1 37 0 113.877 108.586 5.291 0.613 1.037
C2 C1 #4 C11 22 1 1 0 108.337 110.125 -1.788 0.071 1.001
C9 C1 #4 C11 37 1 1 0 109.764 108.617 1.147 0.022 0.756
O2 C2 #5 C1 6 22 1 0 116.025 113.545 2.480 0.156 1.179
O2 C2 #5 C3 6 22 22 3 59.166 60.711 -1.545 0.011 0.205
O2 C2 #5 H2 6 22 5 0 116.942 117.836 -0.894 0.012 0.683
C1 C2 #5 C3 1 22 22 0 120.699 118.246 2.453 0.113 0.871
C1 C2 #5 H2 1 22 5 0 113.692 111.788 1.904 0.047 0.604
C3 C2 #5 H2 22 22 5 0 119.360 117.875 1.485 0.028 0.583
O2 C3 #6 C2 6 22 22 3 58.486 60.711 -2.225 0.023 0.205
O2 C3 #6 C4 6 22 3 0 114.846 113.646 1.200 0.037 1.184
O2 C3 #6 H3 6 22 5 0 117.162 117.836 -0.674 0.007 0.683
C2 C3 #6 C4 22 22 3 0 119.077 119.252 -0.175 0.001 0.861
C2 C3 #6 H3 22 22 5 0 118.308 117.875 0.433 0.002 0.583
C4 C3 #6 H3 3 22 5 0 116.255 116.738 -0.483 0.003 0.559
O3 C4 #7 C3 7 3 22 0 120.151 121.851 -1.700 0.070 1.093
O3 C4 #7 C10 7 3 37 1 122.209 119.968 2.241 0.080 0.734
C3 C4 #7 C10 22 3 37 1 117.640 114.995 2.645 0.141 0.940
C6 C5 #8 C10 37 37 37 0 120.184 119.977 0.207 0.001 0.669
C6 C5 #8 H5 37 37 5 0 119.383 120.571 -1.188 0.018 0.563
C10 C5 #8 H5 37 37 5 0 120.427 120.571 -0.144 0.000 0.563
C5 C6 #9 C7 37 37 37 0 119.527 119.977 -0.450 0.003 0.669
C5 C6 #9 H6 37 37 5 0 120.208 120.571 -0.363 0.002 0.563
C7 C6 #9 H6 37 37 5 0 120.263 120.571 -0.308 0.001 0.563
C6 C7 #10 C8 37 37 37 0 121.462 119.977 1.485 0.032 0.669
C6 C7 #10 H7 37 37 5 0 118.367 120.571 -2.204 0.061 0.563
C8 C7 #10 H7 37 37 5 0 120.170 120.571 -0.401 0.002 0.563
C7 C8 #11 C9 37 37 37 0 119.803 119.977 -0.174 0.000 0.669
C7 C8 #11 C12 37 37 1 0 116.531 120.419 -3.888 0.273 0.803
C9 C8 #11 C12 37 37 1 0 123.633 120.419 3.214 0.178 0.803
C1 C9 #12 C8 1 37 37 0 122.383 120.419 1.964 0.067 0.803
C1 C9 #12 C10 1 37 37 0 120.148 120.419 -0.271 0.001 0.803
C8 C9 #12 C10 37 37 37 0 117.371 119.977 -2.606 0.101 0.669
C4 C10 #13 C5 3 37 37 1 116.601 114.475 2.126 0.078 0.798
C4 C10 #13 C9 3 37 37 1 121.747 114.475 7.272 0.878 0.798
C5 C10 #13 C9 37 37 37 0 121.636 119.977 1.659 0.040 0.669
C1 C11 #14 H111 1 1 5 0 112.398 110.549 1.849 0.047 0.636
C1 C11 #14 H112 1 1 5 0 110.791 110.549 0.242 0.001 0.636
C1 C11 #14 H113 1 1 5 0 111.496 110.549 0.947 0.012 0.636
H111 C11 #14 H112 5 1 5 0 106.219 108.836 -2.617 0.079 0.516
H111 C11 #14 H113 5 1 5 0 107.784 108.836 -1.052 0.013 0.516
H112 C11 #14 H113 5 1 5 0 107.895 108.836 -0.941 0.010 0.516
C8 C12 #15 H121 37 1 5 0 110.097 109.491 0.606 0.005 0.627
C8 C12 #15 H122 37 1 5 0 111.969 109.491 2.478 0.083 0.627
C8 C12 #15 H123 37 1 5 0 111.206 109.491 1.715 0.040 0.627
H121 C12 #15 H122 5 1 5 0 109.961 108.836 1.125 0.014 0.516
H121 C12 #15 H123 5 1 5 0 107.430 108.836 -1.406 0.023 0.516
H122 C12 #15 H123 5 1 5 0 106.010 108.836 -2.826 0.092 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1482
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 H101 1 6 21 0 105.893 -0.610 0.008 -0.003 0.256
H101 O1 #1 C1 21 6 1 0 105.893 -0.610 0.003 -0.001 0.143
C2 O2 #2 C3 22 6 22 5 62.348 3.668 0.003 0.007 0.300
C3 O2 #2 C2 22 6 22 5 62.348 3.668 0.013 0.036 0.300
O1 C1 #4 C2 6 1 22 0 105.491 -3.422 0.008 -0.020 0.300
C2 C1 #4 O1 22 1 6 0 105.491 -3.422 0.025 -0.064 0.300
O1 C1 #4 C9 6 1 37 0 110.709 2.731 0.008 0.016 0.310
C9 C1 #4 O1 37 1 6 0 110.709 2.731 0.051 0.056 0.160
O1 C1 #4 C11 6 1 1 0 108.452 0.319 0.008 0.003 0.417
C11 C1 #4 O1 1 1 6 0 108.452 0.319 0.028 0.004 0.173
C2 C1 #4 C9 22 1 37 0 113.877 5.291 0.025 0.099 0.300
C9 C1 #4 C2 37 1 22 0 113.877 5.291 0.051 0.205 0.300
C2 C1 #4 C11 22 1 1 0 108.337 -1.788 0.025 -0.034 0.300
C11 C1 #4 C2 1 1 22 0 108.337 -1.788 0.028 -0.038 0.300
C9 C1 #4 C11 37 1 1 0 109.764 1.147 0.051 0.039 0.260
C11 C1 #4 C9 1 1 37 0 109.764 1.147 0.028 0.012 0.152
O2 C2 #5 C1 6 22 1 0 116.025 2.480 0.003 0.005 0.300
C1 C2 #5 O2 1 22 6 0 116.025 2.480 0.025 0.047 0.300
O2 C2 #5 C3 6 22 22 5 59.166 -1.545 0.003 -0.003 0.300
C3 C2 #5 O2 22 22 6 5 59.166 -1.545 -0.007 0.009 0.300
O2 C2 #5 H2 6 22 5 0 116.942 -0.894 0.003 -0.002 0.300
H2 C2 #5 O2 5 22 6 0 116.942 -0.894 0.000 0.000 0.100
C1 C2 #5 C3 1 22 22 0 120.699 2.453 0.025 0.031 0.199
C3 C2 #5 C1 22 22 1 0 120.699 2.453 -0.007 -0.002 0.039
C1 C2 #5 H2 1 22 5 0 113.692 1.904 0.025 0.008 0.067
H2 C2 #5 C1 5 22 1 0 113.692 1.904 0.000 0.000 0.174
C3 C2 #5 H2 22 22 5 0 119.360 1.485 -0.007 -0.003 0.108
H2 C2 #5 C3 5 22 22 0 119.360 1.485 0.000 0.000 0.181
O2 C3 #6 C2 6 22 22 5 58.486 -2.225 0.013 -0.022 0.300
C2 C3 #6 O2 22 22 6 5 58.486 -2.225 -0.007 0.012 0.300
O2 C3 #6 C4 6 22 3 0 114.846 1.200 0.013 0.012 0.300
C4 C3 #6 O2 3 22 6 0 114.846 1.200 0.006 0.005 0.300
O2 C3 #6 H3 6 22 5 0 117.162 -0.674 0.013 -0.007 0.300
H3 C3 #6 O2 5 22 6 0 117.162 -0.674 0.001 0.000 0.100
C2 C3 #6 C4 22 22 3 0 119.077 -0.175 -0.007 0.001 0.300
C4 C3 #6 C2 3 22 22 0 119.077 -0.175 0.006 -0.001 0.300
C2 C3 #6 H3 22 22 5 0 118.308 0.433 -0.007 -0.001 0.108
H3 C3 #6 C2 5 22 22 0 118.308 0.433 0.001 0.000 0.181
C4 C3 #6 H3 3 22 5 0 116.255 -0.483 0.006 -0.002 0.300
H3 C3 #6 C4 5 22 3 0 116.255 -0.483 0.001 0.000 0.100
O3 C4 #7 C3 7 3 22 0 120.151 -1.700 0.002 -0.002 0.300
C3 C4 #7 O3 22 3 7 0 120.151 -1.700 0.006 -0.007 0.300
O3 C4 #7 C10 7 3 37 2 122.209 2.241 0.002 0.006 0.707
C10 C4 #7 O3 37 3 7 2 122.209 2.241 0.028 0.001 0.007
C3 C4 #7 C10 22 3 37 2 117.640 2.645 0.006 0.011 0.300
C10 C4 #7 C3 37 3 22 2 117.640 2.645 0.028 0.056 0.300
C6 C5 #8 C10 37 37 37 0 120.184 0.207 0.013 -0.003 -0.411
C10 C5 #8 C6 37 37 37 0 120.184 0.207 0.029 -0.006 -0.411
C6 C5 #8 H5 37 37 5 0 119.383 -1.188 0.013 -0.010 0.250
H5 C5 #8 C6 5 37 37 0 119.383 -1.188 0.005 -0.004 0.279
C10 C5 #8 H5 37 37 5 0 120.427 -0.144 0.029 -0.003 0.250
H5 C5 #8 C10 5 37 37 0 120.427 -0.144 0.005 0.000 0.279
C5 C6 #9 C7 37 37 37 0 119.527 -0.450 0.013 0.006 -0.411
C7 C6 #9 C5 37 37 37 0 119.527 -0.450 0.016 0.008 -0.411
C5 C6 #9 H6 37 37 5 0 120.208 -0.363 0.013 -0.003 0.250
H6 C6 #9 C5 5 37 37 0 120.208 -0.363 0.003 -0.001 0.279
C7 C6 #9 H6 37 37 5 0 120.263 -0.308 0.016 -0.003 0.250
H6 C6 #9 C7 5 37 37 0 120.263 -0.308 0.003 -0.001 0.279
C6 C7 #10 C8 37 37 37 0 121.462 1.485 0.016 -0.025 -0.411
C8 C7 #10 C6 37 37 37 0 121.462 1.485 0.036 -0.055 -0.411
C6 C7 #10 H7 37 37 5 0 118.367 -2.204 0.016 -0.023 0.250
H7 C7 #10 C6 5 37 37 0 118.367 -2.204 0.005 -0.008 0.279
C8 C7 #10 H7 37 37 5 0 120.170 -0.401 0.036 -0.009 0.250
H7 C7 #10 C8 5 37 37 0 120.170 -0.401 0.005 -0.002 0.279
C7 C8 #11 C9 37 37 37 0 119.803 -0.174 0.036 0.006 -0.411
C9 C8 #11 C7 37 37 37 0 119.803 -0.174 0.050 0.009 -0.411
C7 C8 #11 C12 37 37 1 0 116.531 -3.888 0.036 -0.110 0.311
C12 C8 #11 C7 1 37 37 0 116.531 -3.888 0.023 -0.111 0.485
C9 C8 #11 C12 37 37 1 0 123.633 3.214 0.050 0.125 0.311
C12 C8 #11 C9 1 37 37 0 123.633 3.214 0.023 0.092 0.485
C1 C9 #12 C8 1 37 37 0 122.383 1.964 0.051 0.123 0.485
C8 C9 #12 C1 37 37 1 0 122.383 1.964 0.050 0.077 0.311
C1 C9 #12 C10 1 37 37 0 120.148 -0.271 0.051 -0.017 0.485
C10 C9 #12 C1 37 37 1 0 120.148 -0.271 0.045 -0.009 0.311
C8 C9 #12 C10 37 37 37 0 117.371 -2.606 0.050 0.134 -0.411
C10 C9 #12 C8 37 37 37 0 117.371 -2.606 0.045 0.120 -0.411
C4 C10 #13 C5 3 37 37 1 116.601 2.126 0.028 0.027 0.179
C5 C10 #13 C4 37 37 3 1 116.601 2.126 0.029 0.033 0.217
C4 C10 #13 C9 3 37 37 1 121.747 7.272 0.028 0.092 0.179
C9 C10 #13 C4 37 37 3 1 121.747 7.272 0.045 0.177 0.217
C5 C10 #13 C9 37 37 37 0 121.636 1.659 0.029 -0.049 -0.411
C9 C10 #13 C5 37 37 37 0 121.636 1.659 0.045 -0.076 -0.411
C1 C11 #14 H111 1 1 5 0 112.398 1.849 0.028 0.030 0.227
H111 C11 #14 C1 5 1 1 0 112.398 1.849 0.001 0.000 0.070
C1 C11 #14 H112 1 1 5 0 110.791 0.242 0.028 0.004 0.227
H112 C11 #14 C1 5 1 1 0 110.791 0.242 0.004 0.000 0.070
C1 C11 #14 H113 1 1 5 0 111.496 0.947 0.028 0.015 0.227
H113 C11 #14 C1 5 1 1 0 111.496 0.947 0.003 0.001 0.070
H111 C11 #14 H112 5 1 5 0 106.219 -2.617 0.001 -0.001 0.115
H112 C11 #14 H111 5 1 5 0 106.219 -2.617 0.004 -0.003 0.115
H111 C11 #14 H113 5 1 5 0 107.784 -1.052 0.001 0.000 0.115
H113 C11 #14 H111 5 1 5 0 107.784 -1.052 0.003 -0.001 0.115
H112 C11 #14 H113 5 1 5 0 107.895 -0.941 0.004 -0.001 0.115
H113 C11 #14 H112 5 1 5 0 107.895 -0.941 0.003 -0.001 0.115
C8 C12 #15 H121 37 1 5 0 110.097 0.606 0.023 0.010 0.287
H121 C12 #15 C8 5 1 37 0 110.097 0.606 0.001 0.000 0.074
C8 C12 #15 H122 37 1 5 0 111.969 2.478 0.023 0.042 0.287
H122 C12 #15 C8 5 1 37 0 111.969 2.478 -0.001 -0.001 0.074
C8 C12 #15 H123 37 1 5 0 111.206 1.715 0.023 0.029 0.287
H123 C12 #15 C8 5 1 37 0 111.206 1.715 0.003 0.001 0.074
H121 C12 #15 H122 5 1 5 0 109.961 1.125 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 109.961 1.125 -0.001 0.000 0.115
H121 C12 #15 H123 5 1 5 0 107.430 -1.406 0.001 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 107.430 -1.406 0.003 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 106.010 -2.826 -0.001 0.001 0.115
H123 C12 #15 H122 5 1 5 0 106.010 -2.826 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0948
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C4 C3 C10 #13 7 3 22 37 0.199 0.000 0.130
O3 C4 C10 C3 #6 7 3 37 22 -0.203 0.000 0.130
C3 C4 C10 O3 #3 22 3 37 7 0.194 0.000 0.130
C6 C5 C10 H5 #18 37 37 37 5 -0.762 0.000 0.015
C6 C5 H5 C10 #13 37 37 5 37 0.756 0.000 0.015
C10 C5 H5 C6 #9 37 37 5 37 -0.764 0.000 0.015
C5 C6 C7 H6 #19 37 37 37 5 0.417 0.000 0.015
C5 C6 H6 C7 #10 37 37 5 37 -0.420 0.000 0.015
C7 C6 H6 C5 #8 37 37 5 37 0.420 0.000 0.015
C6 C7 C8 H7 #20 37 37 37 5 -0.290 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.281 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 -0.286 0.000 0.015
C7 C8 C9 C12 #15 37 37 37 1 1.793 0.003 0.040
C7 C8 C12 C9 #12 37 37 1 37 -1.739 0.003 0.040
C9 C8 C12 C7 #10 37 37 1 37 1.868 0.003 0.040
C1 C9 C8 C10 #13 1 37 37 37 -3.209 0.009 0.040
C1 C9 C10 C8 #11 1 37 37 37 3.134 0.009 0.040
C8 C9 C10 C1 #4 37 37 37 1 -3.051 0.008 0.040
C4 C10 C5 C9 #12 3 37 37 37 -1.225 0.001 0.027
C4 C10 C9 C5 #8 3 37 37 37 1.288 0.001 0.027
C5 C10 C9 C4 #7 37 37 37 3 -1.286 0.001 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0383
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 C2 #5 O2 6 1 22 6 0 75.403 0.036 0.000 0.000 0.236
O1 C1 #4 C2 #5 C3 6 1 22 22 0 143.475 0.158 0.000 0.000 0.236
O1 C1 #4 C2 #5 H2 6 1 22 5 0 -64.492 0.003 0.000 0.000 0.236
O1 C1 #4 C9 #12 C8 6 1 37 37 0 40.689 0.035 0.000 0.000 0.150
O1 C1 #4 C9 #12 C10 6 1 37 37 0 -143.022 0.102 0.000 0.000 0.150
O1 C1 #4 C11 #14 H111 6 1 1 5 0 -62.935 0.376 -0.654 1.072 0.279
O1 C1 #4 C11 #14 H112 6 1 1 5 0 55.726 0.224 -0.654 1.072 0.279
O1 C1 #4 C11 #14 H113 6 1 1 5 0 175.910 0.008 -0.654 1.072 0.279
O2 C2 #5 C1 #4 C9 6 22 1 37 0 -46.196 0.030 0.000 0.000 0.236
O2 C2 #5 C1 #4 C11 6 22 1 1 0 -168.628 0.020 0.000 0.000 0.236
O2 C2 #5 C3 #6 C4 6 22 22 3 0 102.886 0.192 0.000 0.000 0.236
O2 C2 #5 C3 #6 H3 6 22 22 5 0 -106.139 0.206 0.000 0.000 0.236
O2 C3 #6 C2 #5 C1 6 22 22 1 0 -103.878 0.196 0.000 0.000 0.236
O2 C3 #6 C2 #5 H2 6 22 22 5 0 105.642 0.204 0.000 0.000 0.236
O2 C3 #6 C4 #7 O3 6 22 3 7 0 -132.178 0.580 0.000 0.400 0.400
O2 C3 #6 C4 #7 C10 6 22 3 37 2 47.597 0.000 0.000 0.000 0.000
O3 C4 #7 C3 #6 C2 7 3 22 22 0 161.500 0.127 0.000 0.400 0.400
O3 C4 #7 C3 #6 H3 7 3 22 5 0 9.944 0.385 0.000 0.400 0.400
O3 C4 #7 C10 #13 C5 7 3 37 37 1 17.806 0.211 0.000 2.256 0.000
O3 C4 #7 C10 #13 C9 7 3 37 37 1 -163.634 0.179 0.000 2.256 0.000
C1 C2 #5 O2 #2 C3 1 22 6 22 0 111.728 0.207 0.000 0.000 0.217
C1 C2 #5 C3 #6 C4 1 22 22 3 0 -0.992 0.236 0.000 0.000 0.236
C1 C2 #5 C3 #6 H3 1 22 22 5 0 149.983 0.118 0.000 0.000 0.236
C1 C9 #12 C8 #11 C7 1 37 37 37 0 176.848 0.021 0.000 7.000 0.000
C1 C9 #12 C8 #11 C12 1 37 37 1 0 -5.305 0.060 0.000 7.000 0.000
C1 C9 #12 C10 #13 C4 1 37 37 3 0 5.711 0.069 0.000 7.000 0.000
C1 C9 #12 C10 #13 C5 1 37 37 37 0 -175.802 0.038 0.000 7.000 0.000
C2 O2 #2 C3 #6 C4 22 6 22 3 0 -110.139 0.203 0.000 0.000 0.217
C2 O2 #2 C3 #6 H3 22 6 22 5 0 108.096 0.197 0.000 0.000 0.217
C2 C1 #4 O1 #1 H101 22 1 6 21 0 -64.979 0.003 0.000 0.000 0.200
C2 C1 #4 C9 #12 C8 22 1 37 37 0 159.349 0.053 0.000 0.000 0.200
C2 C1 #4 C9 #12 C10 22 1 37 37 0 -24.362 0.129 0.000 0.000 0.200
C2 C1 #4 C11 #14 H111 22 1 1 5 0 -176.965 0.002 0.000 0.000 0.300
C2 C1 #4 C11 #14 H112 22 1 1 5 0 -58.304 0.001 0.000 0.000 0.300
C2 C1 #4 C11 #14 H113 22 1 1 5 0 61.879 0.001 0.000 0.000 0.300
C2 C3 #6 C4 #7 C10 22 22 3 37 2 -18.724 0.000 0.000 0.000 0.000
C3 O2 #2 C2 #5 H2 22 6 22 5 0 -109.702 0.202 0.000 0.000 0.217
C3 C2 #5 C1 #4 C9 22 22 1 37 0 21.875 0.167 0.000 0.000 0.236
C3 C2 #5 C1 #4 C11 22 22 1 1 0 -100.556 0.180 0.000 0.000 0.236
C3 C4 #7 C10 #13 C5 22 3 37 37 1 -161.964 0.240 0.000 2.500 0.000
C3 C4 #7 C10 #13 C9 22 3 37 37 1 16.596 0.204 0.000 2.500 0.000
C4 C3 #6 C2 #5 H2 3 22 22 5 0 -151.472 0.109 0.000 0.000 0.236
C4 C10 #13 C5 #8 C6 3 37 37 37 0 177.561 0.013 0.000 7.000 0.000
C4 C10 #13 C5 #8 H5 3 37 37 5 0 -1.555 0.005 0.000 7.000 0.000
C4 C10 #13 C9 #12 C8 3 37 37 37 0 -177.819 0.010 0.000 7.000 0.000
C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.986 0.002 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.344 0.001 0.000 7.000 0.000
C5 C10 #13 C9 #12 C8 37 37 37 37 0 0.669 0.001 0.000 7.000 0.000
C6 C5 #8 C10 #13 C9 37 37 37 37 0 -1.001 0.002 0.000 7.000 0.000
C6 C7 #10 C8 #11 C9 37 37 37 37 0 -1.303 0.004 0.000 7.000 0.000
C6 C7 #10 C8 #11 C12 37 37 37 1 0 -179.299 0.001 0.000 7.000 0.000
C7 C6 #9 C5 #8 C10 37 37 37 37 0 0.163 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.288 0.001 0.000 7.000 0.000
C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.462 0.000 0.000 7.000 0.000
C7 C8 #11 C12 #15 H121 37 37 1 5 0 102.819 -0.082 0.000 -0.420 0.391
C7 C8 #11 C12 #15 H122 37 37 1 5 0 -134.527 0.124 0.000 -0.420 0.391
C7 C8 #11 C12 #15 H123 37 37 1 5 0 -16.134 0.293 0.000 -0.420 0.391
C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.497 0.001 0.000 7.000 0.000
C8 C9 #12 C1 #4 C11 37 37 1 1 0 -79.007 0.433 0.000 0.449 0.000
C9 C1 #4 O1 #1 H101 37 1 6 21 0 58.651 1.503 0.712 1.320 -0.507
C9 C1 #4 C2 #5 H2 37 1 22 5 0 173.908 0.006 0.000 0.000 0.236
C9 C1 #4 C11 #14 H111 37 1 1 5 0 58.131 0.001 0.000 0.000 0.389
C9 C1 #4 C11 #14 H112 37 1 1 5 0 176.792 0.003 0.000 0.000 0.389
C9 C1 #4 C11 #14 H113 37 1 1 5 0 -63.024 0.002 0.000 0.000 0.389
C9 C8 #11 C7 #10 H7 37 37 37 5 0 179.033 0.002 0.000 7.000 0.000
C9 C8 #11 C12 #15 H121 37 37 1 5 0 -75.093 -0.334 0.000 -0.420 0.391
C9 C8 #11 C12 #15 H122 37 37 1 5 0 47.561 -0.189 0.000 -0.420 0.391
C9 C8 #11 C12 #15 H123 37 37 1 5 0 165.954 0.026 0.000 -0.420 0.391
C9 C10 #13 C5 #8 H5 37 37 37 5 0 179.883 0.000 0.000 7.000 0.000
C10 C4 #7 C3 #6 H3 37 3 22 5 2 -170.281 0.000 0.000 0.000 0.000
C10 C5 #8 C6 #9 H6 37 37 37 5 0 -179.354 0.001 0.000 7.000 0.000
C10 C9 #12 C1 #4 C11 37 37 1 1 0 97.282 0.442 0.000 0.449 0.000
C10 C9 #12 C8 #11 C12 37 37 37 1 0 178.308 0.006 0.000 7.000 0.000
C11 C1 #4 O1 #1 H101 1 1 6 21 0 179.132 0.000 0.000 0.270 0.237
C11 C1 #4 C2 #5 H2 1 1 22 5 0 51.476 0.012 0.000 0.000 0.236
C12 C8 #11 C7 #10 H7 1 37 37 5 0 1.037 0.002 0.000 7.000 0.000
H2 C2 #5 C3 #6 H3 5 22 22 5 0 -0.496 0.236 0.000 0.000 0.236
H5 C5 #8 C6 #9 H6 5 37 37 5 0 -0.229 0.000 0.000 7.000 0.000
H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.173 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.2380
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
46.582 29.352 62.142 -32.790 15.268 1.961
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.999 0.151 0.614 -0.463 16.439 3.558 0.076
O3 #3 O2 #2 3.458 -0.075 0.098 -0.173 11.979 3.526 0.076
C1 #4 O3 #3 4.163 -0.050 0.017 -0.067 -23.294 3.747 0.067
C2 #5 O3 #3 3.651 -0.063 0.101 -0.164 1.803 3.776 0.066
C3 #6 O1 #1 3.658 -0.063 0.108 -0.172 -2.192 3.799 0.067
C4 #7 O1 #1 4.201 -0.051 0.018 -0.069 -25.696 3.799 0.067
C4 #7 C1 #4 2.976 1.033 1.897 -0.864 20.648 3.961 0.068
C5 #8 O2 #2 4.178 -0.056 0.029 -0.085 3.487 3.936 0.063
C5 #8 O3 #3 2.796 1.724 2.797 -1.072 7.481 3.916 0.061
C5 #8 C1 #4 3.863 -0.058 0.131 -0.188 -4.950 4.075 0.067
C5 #8 C2 #5 4.309 -0.061 0.035 -0.096 0.537 4.095 0.067
C5 #8 C3 #6 3.767 -0.040 0.190 -0.231 -0.470 4.095 0.067
C6 #9 O3 #3 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061
C6 #9 C1 #4 4.380 -0.057 0.026 -0.083 -5.831 4.075 0.067
C6 #9 C4 #7 3.745 -0.035 0.205 -0.240 -4.762 4.095 0.067
C7 #10 O1 #1 4.316 -0.050 0.019 -0.068 7.758 3.936 0.063
C7 #10 C1 #4 3.879 -0.059 0.124 -0.184 -4.930 4.075 0.067
C7 #10 C4 #7 4.260 -0.063 0.040 -0.103 -5.591 4.095 0.067
C8 #11 O1 #1 2.942 1.019 1.844 -0.825 8.122 3.936 0.063
C8 #11 O2 #2 4.196 -0.055 0.027 -0.082 3.322 3.936 0.063
C8 #11 C2 #5 3.862 -0.056 0.140 -0.196 0.429 4.095 0.067
C8 #11 C3 #6 4.348 -0.060 0.031 -0.090 -0.520 4.095 0.067
C8 #11 C4 #7 3.813 -0.049 0.165 -0.213 -4.477 4.095 0.067
C8 #11 C5 #8 2.810 3.757 5.547 -1.790 1.875 4.193 0.068
C9 #12 O2 #2 2.957 0.955 1.754 -0.799 3.518 3.936 0.063
C9 #12 O3 #3 3.639 -0.043 0.153 -0.197 5.523 3.916 0.061
C9 #12 C3 #6 2.938 1.799 2.944 -1.145 -0.574 4.095 0.067
C9 #12 C6 #9 2.844 3.332 4.989 -1.658 1.852 4.193 0.068
C10 #13 O1 #1 3.672 -0.047 0.150 -0.197 -3.923 3.936 0.063
C10 #13 O2 #2 2.963 0.927 1.714 -0.787 -2.109 3.936 0.063
C10 #13 C2 #5 2.916 1.959 3.161 -1.201 -0.340 4.095 0.067
C10 #13 C7 #10 2.777 4.208 6.135 -1.927 -1.139 4.193 0.068
C11 #14 O2 #2 3.787 -0.068 0.064 -0.132 0.000 3.771 0.068
C11 #14 C3 #6 3.468 0.028 0.350 -0.322 0.000 3.961 0.068
C11 #14 C4 #7 3.758 -0.059 0.132 -0.191 0.000 3.961 0.068
C11 #14 C5 #8 4.614 -0.046 0.013 -0.059 0.000 4.075 0.067
C11 #14 C7 #10 4.521 -0.050 0.017 -0.067 0.000 4.075 0.067
C11 #14 C8 #11 3.290 0.336 0.870 -0.534 0.000 4.075 0.067
C11 #14 C10 #13 3.423 0.145 0.558 -0.414 0.000 4.075 0.067
C12 #15 O1 #1 2.801 1.200 2.132 -0.931 -11.367 3.771 0.068
C12 #15 C1 #4 3.086 0.565 1.224 -0.659 5.909 3.938 0.068
C12 #15 C2 #5 4.516 -0.045 0.012 -0.057 -0.491 3.961 0.068
C12 #15 C5 #8 4.316 -0.060 0.032 -0.091 -1.637 4.075 0.067
C12 #15 C6 #9 3.785 -0.047 0.168 -0.215 -1.398 4.075 0.067
C12 #15 C10 #13 3.849 -0.056 0.137 -0.193 0.790 4.075 0.067
C12 #15 C11 #14 3.542 -0.017 0.254 -0.270 0.000 3.938 0.068
H2 #16 O1 #1 2.663 0.206 0.504 -0.298 -6.243 3.325 0.035
H2 #16 C4 #7 3.488 -0.026 0.046 -0.072 3.406 3.633 0.027
H2 #16 C9 #12 3.508 -0.016 0.066 -0.082 -1.005 3.793 0.025
H2 #16 C10 #13 3.966 -0.023 0.014 -0.037 0.713 3.793 0.025
H2 #16 C11 #14 2.681 0.476 0.854 -0.377 0.000 3.599 0.028
H3 #17 O3 #3 2.572 0.299 0.649 -0.350 -5.415 3.280 0.036
H3 #17 C1 #4 3.525 -0.028 0.037 -0.064 3.612 3.599 0.028
H3 #17 C9 #12 3.990 -0.022 0.013 -0.035 -1.179 3.793 0.025
H3 #17 C10 #13 3.487 -0.014 0.071 -0.085 0.607 3.793 0.025
H3 #17 H2 #16 2.536 0.029 0.150 -0.121 0.963 2.970 0.022
H5 #18 O3 #3 2.491 0.477 0.907 -0.430 -11.174 3.280 0.036
H5 #18 C4 #7 2.648 0.612 1.037 -0.424 6.699 3.633 0.027
H5 #18 C7 #10 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025
H5 #18 C8 #11 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025
H5 #18 C9 #12 3.448 -0.011 0.081 -0.092 -1.533 3.793 0.025
H6 #19 C8 #11 3.426 -0.008 0.087 -0.095 -1.542 3.793 0.025
H6 #19 C9 #12 3.931 -0.023 0.016 -0.039 -1.795 3.793 0.025
H6 #19 C10 #13 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025
H6 #19 H5 #18 2.468 0.061 0.205 -0.144 2.226 2.970 0.022
H7 #20 C5 #8 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025
H7 #20 C9 #12 3.442 -0.010 0.083 -0.093 -1.535 3.793 0.025
H7 #20 C10 #13 3.866 -0.024 0.019 -0.043 1.096 3.793 0.025
H7 #20 C12 #15 2.663 0.519 0.913 -0.394 1.976 3.599 0.028
H7 #20 H6 #19 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H101 #21 C2 #5 2.495 0.456 0.856 -0.400 -1.840 3.299 0.033
H101 #21 C8 #11 3.031 -0.001 0.132 -0.133 -6.186 3.403 0.031
H101 #21 C9 #12 2.558 0.473 0.870 -0.397 -5.481 3.403 0.031
H101 #21 C10 #13 3.635 -0.027 0.013 -0.041 3.107 3.403 0.031
H101 #21 C11 #14 3.238 -0.033 0.038 -0.071 0.000 3.276 0.033
H101 #21 C12 #15 3.028 -0.022 0.089 -0.111 6.193 3.276 0.033
H111 #22 O1 #1 2.718 0.140 0.402 -0.261 0.000 3.325 0.035
H111 #22 C2 #5 3.442 -0.024 0.054 -0.078 0.000 3.633 0.027
H111 #22 C8 #11 3.057 0.128 0.327 -0.199 0.000 3.793 0.025
H111 #22 C9 #12 2.773 0.529 0.902 -0.373 0.000 3.793 0.025
H111 #22 C10 #13 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025
H111 #22 C12 #15 2.997 0.075 0.259 -0.184 0.000 3.599 0.028
H112 #23 O1 #1 2.640 0.239 0.554 -0.316 0.000 3.325 0.035
H112 #23 C2 #5 2.705 0.471 0.842 -0.371 0.000 3.633 0.027
H112 #23 C3 #6 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027
H112 #23 C9 #12 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025
H112 #23 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H113 #24 O1 #1 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H113 #24 C2 #5 2.744 0.390 0.728 -0.338 0.000 3.633 0.027
H113 #24 C3 #6 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027
H113 #24 C4 #7 3.400 -0.021 0.063 -0.085 0.000 3.633 0.027
H113 #24 C8 #11 3.712 -0.024 0.032 -0.057 0.000 3.793 0.025
H113 #24 C9 #12 2.799 0.470 0.821 -0.351 0.000 3.793 0.025
H113 #24 C10 #13 3.280 0.021 0.147 -0.127 0.000 3.793 0.025
H113 #24 H2 #16 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022
H121 #25 O1 #1 2.586 0.330 0.691 -0.360 0.000 3.325 0.035
H121 #25 C1 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H121 #25 C7 #10 3.090 0.105 0.291 -0.186 0.000 3.793 0.025
H121 #25 C9 #12 2.998 0.179 0.405 -0.226 0.000 3.793 0.025
H121 #25 H101 #21 2.548 -0.010 0.066 -0.077 0.000 2.792 0.021
H122 #26 O1 #1 2.598 0.307 0.656 -0.349 0.000 3.325 0.035
H122 #26 C1 #4 2.893 0.153 0.385 -0.232 0.000 3.599 0.028
H122 #26 C7 #10 3.301 0.015 0.136 -0.121 0.000 3.793 0.025
H122 #26 C9 #12 2.852 0.370 0.681 -0.311 0.000 3.793 0.025
H122 #26 C11 #14 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H122 #26 H111 #22 2.186 0.426 0.739 -0.313 0.000 2.970 0.022
H123 #27 C6 #9 3.953 -0.023 0.014 -0.038 0.000 3.793 0.025
H123 #27 C7 #10 2.567 1.235 1.844 -0.609 0.000 3.793 0.025
H123 #27 C9 #12 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025
H123 #27 H7 #20 2.290 0.229 0.462 -0.233 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL 981051408
New Structure Name/Conformational Index: CUCHOX
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O2 #1 OR C10 #2 CR O3 #3 O=CR C2 #4 C=OR
O4 #5 O=CR C1 #6 CR3R C3 #7 CR C7 #8 C=OR
C4 #9 CR C5 #10 CR3R C9 #11 C=OR C6 #12 CR3R
C11 #13 CR O1 #14 O=CR C8 #15 CR H2 #16 HOR
H61 #17 HC H62 #18 HC H31 #19 HC H32 #20 HC
H111 #21 HC H112 #22 HC H113 #23 HC H101 #24 HC
H102 #25 HC H103 #26 HC H81 #27 HC H82 #28 HC
H83 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O2 #1 6 C10 #2 1 O3 #3 7 C2 #4 3
O4 #5 7 C1 #6 22 C3 #7 1 C7 #8 3
C4 #9 1 C5 #10 22 C9 #11 3 C6 #12 22
C11 #13 1 O1 #14 7 C8 #15 1 H2 #16 21
H61 #17 5 H62 #18 5 H31 #19 5 H32 #20 5
H111 #21 5 H112 #22 5 H113 #23 5 H101 #24 5
H102 #25 5 H103 #26 5 H81 #27 5 H82 #28 5
H83 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O2 #1 0.000 C10 #2 0.000 O3 #3 0.000 C2 #4 0.000
O4 #5 0.000 C1 #6 0.000 C3 #7 0.000 C7 #8 0.000
C4 #9 0.000 C5 #10 0.000 C9 #11 0.000 C6 #12 0.000
C11 #13 0.000 O1 #14 0.000 C8 #15 0.000 H2 #16 0.000
H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H32 #20 0.000
H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O2 #1 -0.680 C10 #2 0.061 O3 #3 -0.570 C2 #4 0.509
O4 #5 -0.570 C1 #6 0.000 C3 #7 0.061 C7 #8 0.509
C4 #9 0.375 C5 #10 -0.095 C9 #11 0.509 C6 #12 -0.200
C11 #13 0.000 O1 #14 -0.570 C8 #15 0.061 H2 #16 0.400
H61 #17 0.100 H62 #18 0.100 H31 #19 0.000 H32 #20 0.000
H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 12.51669
Bond Stretching 2.51863
Angle Bending 8.06812
Out-of-Plane Bending 0.05636
Stretch-Bend -1.09110
Bond Torsion
Rotatable Bonds 4.38158
Ring Bonds 10.25248
Total Torsion 14.63405
Nonbonded
vdW Repulsion 41.85134
vdW Attraction -30.02469
Net vdW 11.82665
Electrostatic -23.49603
RMS gradient = 2.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O2 #1 C4 #9 6 1 0 1.427 1.418 0.009 0.029 5.047
O2 #1 H2 #16 6 21 0 0.972 0.972 0.000 0.000 7.794
C10 #2 C9 #11 1 3 0 1.503 1.492 0.011 0.035 4.190
C10 #2 H101 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #2 H102 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C10 #2 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
O3 #3 C7 #8 7 3 0 1.225 1.222 0.003 0.007 12.950
C2 #4 C1 #6 3 22 0 1.488 1.465 0.023 0.162 4.593
C2 #4 C3 #7 3 1 0 1.506 1.492 0.014 0.059 4.190
C2 #4 O1 #14 3 7 0 1.220 1.222 -0.002 0.005 12.950
O4 #5 C9 #11 7 3 0 1.227 1.222 0.005 0.027 12.950
C1 #6 C5 #10 22 22 0 1.525 1.499 0.026 0.178 3.969
C1 #6 C9 #11 22 3 0 1.496 1.465 0.031 0.304 4.593
C1 #6 C6 #12 22 22 0 1.522 1.499 0.023 0.147 3.969
C3 #7 C4 #9 1 1 0 1.546 1.508 0.038 0.409 4.258
C3 #7 H31 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H32 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #8 C5 #10 3 22 0 1.494 1.465 0.029 0.265 4.593
C7 #8 C8 #15 3 1 0 1.500 1.492 0.008 0.020 4.190
C4 #9 C5 #10 1 22 0 1.527 1.482 0.045 0.578 4.286
C4 #9 C11 #13 1 1 0 1.530 1.508 0.022 0.141 4.258
C5 #10 C6 #12 22 22 0 1.521 1.499 0.022 0.131 3.969
C6 #12 H61 #17 22 5 0 1.087 1.082 0.005 0.009 5.191
C6 #12 H62 #18 22 5 0 1.084 1.082 0.002 0.002 5.191
C11 #13 H111 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #13 H112 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #13 H113 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #15 H81 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H82 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #15 H83 #29 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.5186
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 O2 #1 H2 1 6 21 0 109.650 106.503 3.147 0.168 0.793
C9 C10 #2 H101 3 1 5 0 109.225 108.385 0.840 0.010 0.650
C9 C10 #2 H102 3 1 5 0 109.533 108.385 1.148 0.019 0.650
C9 C10 #2 H103 3 1 5 0 110.653 108.385 2.268 0.072 0.650
H101 C10 #2 H102 5 1 5 0 109.472 108.836 0.636 0.005 0.516
H101 C10 #2 H103 5 1 5 0 108.102 108.836 -0.734 0.006 0.516
H102 C10 #2 H103 5 1 5 0 109.829 108.836 0.993 0.011 0.516
C1 C2 #4 C3 22 3 1 0 110.784 115.001 -4.217 0.372 0.928
C1 C2 #4 O1 22 3 7 0 123.373 121.851 1.522 0.055 1.093
C3 C2 #4 O1 1 3 7 0 125.777 124.410 1.367 0.038 0.938
C2 C1 #6 C5 3 22 22 0 107.114 119.252 -12.138 3.016 0.861
C2 C1 #6 C9 3 22 3 0 120.012 122.977 -2.965 0.161 0.819
C2 C1 #6 C6 3 22 22 0 116.754 119.252 -2.498 0.120 0.861
C5 C1 #6 C9 22 22 3 0 120.025 119.252 0.773 0.011 0.861
C5 C1 #6 C6 22 22 22 3 59.890 60.000 -0.110 0.000 0.171
C9 C1 #6 C6 3 22 22 0 118.077 119.252 -1.175 0.026 0.861
C2 C3 #7 C4 3 1 1 0 105.300 107.517 -2.217 0.085 0.777
C2 C3 #7 H31 3 1 5 0 108.605 108.385 0.220 0.001 0.650
C2 C3 #7 H32 3 1 5 0 109.090 108.385 0.705 0.007 0.650
C4 C3 #7 H31 1 1 5 0 112.008 110.549 1.459 0.029 0.636
C4 C3 #7 H32 1 1 5 0 112.588 110.549 2.039 0.057 0.636
H31 C3 #7 H32 5 1 5 0 109.093 108.836 0.257 0.001 0.516
O3 C7 #8 C5 7 3 22 0 119.548 121.851 -2.303 0.129 1.093
O3 C7 #8 C8 7 3 1 0 123.783 124.410 -0.627 0.008 0.938
C5 C7 #8 C8 22 3 1 0 116.669 115.001 1.668 0.056 0.928
O2 C4 #9 C3 6 1 1 0 110.605 108.133 2.472 0.131 0.992
O2 C4 #9 C5 6 1 22 0 108.589 108.913 -0.324 0.003 1.287
O2 C4 #9 C11 6 1 1 0 107.054 108.133 -1.079 0.025 0.992
C3 C4 #9 C5 1 1 22 0 107.376 110.125 -2.749 0.169 1.001
C3 C4 #9 C11 1 1 1 0 109.899 109.608 0.291 0.002 0.851
C5 C4 #9 C11 22 1 1 0 113.332 110.125 3.207 0.221 1.001
C1 C5 #10 C7 22 22 3 0 119.008 119.252 -0.244 0.001 0.861
C1 C5 #10 C4 22 22 1 0 107.651 118.246 -10.595 2.302 0.871
C1 C5 #10 C6 22 22 22 3 59.978 60.000 -0.022 0.000 0.171
C7 C5 #10 C4 3 22 1 0 118.866 121.424 -2.558 0.122 0.836
C7 C5 #10 C6 3 22 22 0 117.751 119.252 -1.501 0.043 0.861
C4 C5 #10 C6 1 22 22 0 118.977 118.246 0.731 0.010 0.871
C10 C9 #11 O4 1 3 7 0 122.785 124.410 -1.625 0.055 0.938
C10 C9 #11 C1 1 3 22 0 117.090 115.001 2.089 0.087 0.928
O4 C9 #11 C1 7 3 22 0 120.124 121.851 -1.727 0.072 1.093
C1 C6 #12 C5 22 22 22 3 60.132 60.000 0.132 0.000 0.171
C1 C6 #12 H61 22 22 5 0 117.852 117.875 -0.023 0.000 0.583
C1 C6 #12 H62 22 22 5 0 118.258 117.875 0.383 0.002 0.583
C5 C6 #12 H61 22 22 5 0 119.016 117.875 1.141 0.017 0.583
C5 C6 #12 H62 22 22 5 0 120.211 117.875 2.336 0.069 0.583
H61 C6 #12 H62 5 22 5 0 112.204 114.938 -2.734 0.040 0.242
C4 C11 #13 H111 1 1 5 0 111.309 110.549 0.760 0.008 0.636
C4 C11 #13 H112 1 1 5 0 110.655 110.549 0.106 0.000 0.636
C4 C11 #13 H113 1 1 5 0 111.808 110.549 1.259 0.022 0.636
H111 C11 #13 H112 5 1 5 0 105.958 108.836 -2.878 0.096 0.516
H111 C11 #13 H113 5 1 5 0 108.462 108.836 -0.374 0.002 0.516
H112 C11 #13 H113 5 1 5 0 108.428 108.836 -0.408 0.002 0.516
C7 C8 #15 H81 3 1 5 0 109.329 108.385 0.944 0.013 0.650
C7 C8 #15 H82 3 1 5 0 110.288 108.385 1.903 0.051 0.650
C7 C8 #15 H83 3 1 5 0 109.564 108.385 1.179 0.020 0.650
H81 C8 #15 H82 5 1 5 0 108.271 108.836 -0.565 0.004 0.516
H81 C8 #15 H83 5 1 5 0 109.468 108.836 0.632 0.005 0.516
H82 C8 #15 H83 5 1 5 0 109.898 108.836 1.062 0.013 0.516
TOTAL ANGLE STRAIN ENERGY = 8.0681
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 O2 #1 H2 1 6 21 0 109.650 3.147 0.009 0.018 0.256
H2 O2 #1 C4 21 6 1 0 109.650 3.147 0.000 0.000 0.143
C9 C10 #2 H101 3 1 5 0 109.225 0.840 0.011 0.004 0.157
H101 C10 #2 C9 5 1 3 0 109.225 0.840 0.001 0.000 0.115
C9 C10 #2 H102 3 1 5 0 109.533 1.148 0.011 0.005 0.157
H102 C10 #2 C9 5 1 3 0 109.533 1.148 -0.001 0.000 0.115
C9 C10 #2 H103 3 1 5 0 110.653 2.268 0.011 0.010 0.157
H103 C10 #2 C9 5 1 3 0 110.653 2.268 0.000 0.000 0.115
H101 C10 #2 H102 5 1 5 0 109.472 0.636 0.001 0.000 0.115
H102 C10 #2 H101 5 1 5 0 109.472 0.636 -0.001 0.000 0.115
H101 C10 #2 H103 5 1 5 0 108.102 -0.734 0.001 0.000 0.115
H103 C10 #2 H101 5 1 5 0 108.102 -0.734 0.000 0.000 0.115
H102 C10 #2 H103 5 1 5 0 109.829 0.993 -0.001 0.000 0.115
H103 C10 #2 H102 5 1 5 0 109.829 0.993 0.000 0.000 0.115
C1 C2 #4 C3 22 3 1 0 110.784 -4.217 0.023 -0.072 0.300
C3 C2 #4 C1 1 3 22 0 110.784 -4.217 0.014 -0.045 0.300
C1 C2 #4 O1 22 3 7 0 123.373 1.522 0.023 0.026 0.300
O1 C2 #4 C1 7 3 22 0 123.373 1.522 -0.002 -0.003 0.300
C3 C2 #4 O1 1 3 7 0 125.777 1.367 0.014 0.008 0.154
O1 C2 #4 C3 7 3 1 0 125.777 1.367 -0.002 -0.007 0.856
C2 C1 #6 C5 3 22 22 0 107.114 -12.138 0.023 -0.207 0.300
C5 C1 #6 C2 22 22 3 0 107.114 -12.138 0.026 -0.234 0.300
C2 C1 #6 C9 3 22 3 0 120.012 -2.965 0.023 -0.051 0.300
C9 C1 #6 C2 3 22 3 0 120.012 -2.965 0.031 -0.070 0.300
C2 C1 #6 C6 3 22 22 0 116.754 -2.498 0.023 -0.043 0.300
C6 C1 #6 C2 22 22 3 0 116.754 -2.498 0.023 -0.044 0.300
C5 C1 #6 C9 22 22 3 0 120.025 0.773 0.026 0.015 0.300
C9 C1 #6 C5 3 22 22 0 120.025 0.773 0.031 0.018 0.300
C9 C1 #6 C6 3 22 22 0 118.077 -1.175 0.031 -0.028 0.300
C6 C1 #6 C9 22 22 3 0 118.077 -1.175 0.023 -0.021 0.300
C2 C3 #7 C4 3 1 1 0 105.300 -2.217 0.014 -0.007 0.092
C4 C3 #7 C2 1 1 3 0 105.300 -2.217 0.038 -0.045 0.211
C2 C3 #7 H31 3 1 5 0 108.605 0.220 0.014 0.001 0.157
H31 C3 #7 C2 5 1 3 0 108.605 0.220 0.002 0.000 0.115
C2 C3 #7 H32 3 1 5 0 109.090 0.705 0.014 0.004 0.157
H32 C3 #7 C2 5 1 3 0 109.090 0.705 0.001 0.000 0.115
C4 C3 #7 H31 1 1 5 0 112.008 1.459 0.038 0.032 0.227
H31 C3 #7 C4 5 1 1 0 112.008 1.459 0.002 0.000 0.070
C4 C3 #7 H32 1 1 5 0 112.588 2.039 0.038 0.044 0.227
H32 C3 #7 C4 5 1 1 0 112.588 2.039 0.001 0.000 0.070
H31 C3 #7 H32 5 1 5 0 109.093 0.257 0.002 0.000 0.115
H32 C3 #7 H31 5 1 5 0 109.093 0.257 0.001 0.000 0.115
O3 C7 #8 C5 7 3 22 0 119.548 -2.303 0.003 -0.005 0.300
C5 C7 #8 O3 22 3 7 0 119.548 -2.303 0.029 -0.051 0.300
O3 C7 #8 C8 7 3 1 0 123.783 -0.627 0.003 -0.004 0.856
C8 C7 #8 O3 1 3 7 0 123.783 -0.627 0.008 -0.002 0.154
C5 C7 #8 C8 22 3 1 0 116.669 1.668 0.029 0.037 0.300
C8 C7 #8 C5 1 3 22 0 116.669 1.668 0.008 0.010 0.300
O2 C4 #9 C3 6 1 1 0 110.605 2.472 0.009 0.024 0.417
C3 C4 #9 O2 1 1 6 0 110.605 2.472 0.038 0.041 0.173
O2 C4 #9 C5 6 1 22 0 108.589 -0.324 0.009 -0.002 0.300
C5 C4 #9 O2 22 1 6 0 108.589 -0.324 0.045 -0.011 0.300
O2 C4 #9 C11 6 1 1 0 107.054 -1.079 0.009 -0.010 0.417
C11 C4 #9 O2 1 1 6 0 107.054 -1.079 0.022 -0.010 0.173
C3 C4 #9 C5 1 1 22 0 107.376 -2.749 0.038 -0.079 0.300
C5 C4 #9 C3 22 1 1 0 107.376 -2.749 0.045 -0.094 0.300
C3 C4 #9 C11 1 1 1 0 109.899 0.291 0.038 0.006 0.206
C11 C4 #9 C3 1 1 1 0 109.899 0.291 0.022 0.003 0.206
C5 C4 #9 C11 22 1 1 0 113.332 3.207 0.045 0.109 0.300
C11 C4 #9 C5 1 1 22 0 113.332 3.207 0.022 0.053 0.300
C1 C5 #10 C7 22 22 3 0 119.008 -0.244 0.026 -0.005 0.300
C7 C5 #10 C1 3 22 22 0 119.008 -0.244 0.029 -0.005 0.300
C1 C5 #10 C4 22 22 1 0 107.651 -10.595 0.026 -0.027 0.039
C4 C5 #10 C1 1 22 22 0 107.651 -10.595 0.045 -0.240 0.199
C7 C5 #10 C4 3 22 1 0 118.866 -2.558 0.029 -0.056 0.300
C4 C5 #10 C7 1 22 3 0 118.866 -2.558 0.045 -0.087 0.300
C7 C5 #10 C6 3 22 22 0 117.751 -1.501 0.029 -0.033 0.300
C6 C5 #10 C7 22 22 3 0 117.751 -1.501 0.022 -0.025 0.300
C4 C5 #10 C6 1 22 22 0 118.977 0.731 0.045 0.017 0.199
C6 C5 #10 C4 22 22 1 0 118.977 0.731 0.022 0.002 0.039
C10 C9 #11 O4 1 3 7 0 122.785 -1.625 0.011 -0.007 0.154
O4 C9 #11 C10 7 3 1 0 122.785 -1.625 0.005 -0.019 0.856
C10 C9 #11 C1 1 3 22 0 117.090 2.089 0.011 0.017 0.300
C1 C9 #11 C10 22 3 1 0 117.090 2.089 0.031 0.049 0.300
O4 C9 #11 C1 7 3 22 0 120.124 -1.727 0.005 -0.007 0.300
C1 C9 #11 O4 22 3 7 0 120.124 -1.727 0.031 -0.041 0.300
C1 C6 #12 H61 22 22 5 0 117.852 -0.023 0.023 0.000 0.108
H61 C6 #12 C1 5 22 22 0 117.852 -0.023 0.005 0.000 0.181
C1 C6 #12 H62 22 22 5 0 118.258 0.383 0.023 0.002 0.108
H62 C6 #12 C1 5 22 22 0 118.258 0.383 0.002 0.000 0.181
C5 C6 #12 H61 22 22 5 0 119.016 1.141 0.022 0.007 0.108
H61 C6 #12 C5 5 22 22 0 119.016 1.141 0.005 0.003 0.181
C5 C6 #12 H62 22 22 5 0 120.211 2.336 0.022 0.014 0.108
H62 C6 #12 C5 5 22 22 0 120.211 2.336 0.002 0.002 0.181
H61 C6 #12 H62 5 22 5 0 112.204 -2.734 0.005 -0.009 0.254
H62 C6 #12 H61 5 22 5 0 112.204 -2.734 0.002 -0.004 0.254
C4 C11 #13 H111 1 1 5 0 111.309 0.760 0.022 0.009 0.227
H111 C11 #13 C4 5 1 1 0 111.309 0.760 0.003 0.000 0.070
C4 C11 #13 H112 1 1 5 0 110.655 0.106 0.022 0.001 0.227
H112 C11 #13 C4 5 1 1 0 110.655 0.106 0.003 0.000 0.070
C4 C11 #13 H113 1 1 5 0 111.808 1.259 0.022 0.016 0.227
H113 C11 #13 C4 5 1 1 0 111.808 1.259 0.002 0.000 0.070
H111 C11 #13 H112 5 1 5 0 105.958 -2.878 0.003 -0.002 0.115
H112 C11 #13 H111 5 1 5 0 105.958 -2.878 0.003 -0.003 0.115
H111 C11 #13 H113 5 1 5 0 108.462 -0.374 0.003 0.000 0.115
H113 C11 #13 H111 5 1 5 0 108.462 -0.374 0.002 0.000 0.115
H112 C11 #13 H113 5 1 5 0 108.428 -0.408 0.003 0.000 0.115
H113 C11 #13 H112 5 1 5 0 108.428 -0.408 0.002 0.000 0.115
C7 C8 #15 H81 3 1 5 0 109.329 0.944 0.008 0.003 0.157
H81 C8 #15 C7 5 1 3 0 109.329 0.944 0.000 0.000 0.115
C7 C8 #15 H82 3 1 5 0 110.288 1.903 0.008 0.006 0.157
H82 C8 #15 C7 5 1 3 0 110.288 1.903 0.000 0.000 0.115
C7 C8 #15 H83 3 1 5 0 109.564 1.179 0.008 0.004 0.157
H83 C8 #15 C7 5 1 3 0 109.564 1.179 -0.001 0.000 0.115
H81 C8 #15 H82 5 1 5 0 108.271 -0.565 0.000 0.000 0.115
H82 C8 #15 H81 5 1 5 0 108.271 -0.565 0.000 0.000 0.115
H81 C8 #15 H83 5 1 5 0 109.468 0.632 0.000 0.000 0.115
H83 C8 #15 H81 5 1 5 0 109.468 0.632 -0.001 0.000 0.115
H82 C8 #15 H83 5 1 5 0 109.898 1.062 0.000 0.000 0.115
H83 C8 #15 H82 5 1 5 0 109.898 1.062 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0911
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C2 C3 O1 #14 22 3 1 7 -2.328 0.015 0.130
C1 C2 O1 C3 #7 22 3 7 1 2.607 0.019 0.130
C3 C2 O1 C1 #6 1 3 7 22 -2.683 0.021 0.130
O3 C7 C5 C8 #15 7 3 22 1 -0.074 0.000 0.130
O3 C7 C8 C5 #10 7 3 1 22 0.078 0.000 0.130
C5 C7 C8 O3 #3 22 3 1 7 -0.072 0.000 0.130
C10 C9 O4 C1 #6 1 3 7 22 -0.348 0.000 0.130
C10 C9 C1 O4 #5 1 3 22 7 0.328 0.000 0.130
O4 C9 C1 C10 #2 7 3 22 1 -0.338 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0564
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O2 C4 #9 C3 #7 C2 6 1 1 3 0 131.695 -0.130 -0.679 -0.029 0.000
O2 C4 #9 C3 #7 H31 6 1 1 5 0 13.833 -0.339 -0.654 1.072 0.279
O2 C4 #9 C3 #7 H32 6 1 1 5 0 -109.552 0.993 -0.654 1.072 0.279
O2 C4 #9 C5 #10 C1 6 1 22 22 0 -129.447 0.222 0.000 0.000 0.236
O2 C4 #9 C5 #10 C7 6 1 22 3 0 91.396 0.127 0.000 0.000 0.236
O2 C4 #9 C5 #10 C6 6 1 22 22 0 -64.533 0.003 0.000 0.000 0.236
O2 C4 #9 C11 #13 H111 6 1 1 5 0 -56.436 0.239 -0.654 1.072 0.279
O2 C4 #9 C11 #13 H112 6 1 1 5 0 61.107 0.337 -0.654 1.072 0.279
O2 C4 #9 C11 #13 H113 6 1 1 5 0 -177.916 0.002 -0.654 1.072 0.279
C10 C9 #11 C1 #6 C2 1 3 22 3 0 -40.059 0.000 0.000 0.000 0.000
C10 C9 #11 C1 #6 C5 1 3 22 22 0 96.521 0.000 0.000 0.000 0.000
C10 C9 #11 C1 #6 C6 1 3 22 22 0 166.132 0.000 0.000 0.000 0.000
O3 C7 #8 C5 #10 C1 7 3 22 22 0 -52.486 0.267 0.000 0.400 0.400
O3 C7 #8 C5 #10 C4 7 3 22 1 0 82.067 0.512 0.000 0.400 0.400
O3 C7 #8 C5 #10 C6 7 3 22 22 0 -121.710 0.689 0.000 0.400 0.400
O3 C7 #8 C8 #15 H81 7 3 1 5 0 -25.274 0.563 0.659 -1.407 0.308
O3 C7 #8 C8 #15 H82 7 3 1 5 0 -144.213 -0.219 0.659 -1.407 0.308
O3 C7 #8 C8 #15 H83 7 3 1 5 0 94.692 -0.904 0.659 -1.407 0.308
C2 C1 #6 C5 #10 C7 3 22 22 3 0 141.408 0.169 0.000 0.000 0.236
C2 C1 #6 C5 #10 C4 3 22 22 1 5 2.319 0.235 0.000 0.000 0.236
C2 C1 #6 C5 #10 C6 3 22 22 22 0 -111.465 0.224 0.000 0.000 0.236
C2 C1 #6 C9 #11 O4 3 22 3 7 0 139.561 0.472 0.000 0.400 0.400
C2 C1 #6 C6 #12 C5 3 22 22 22 0 95.084 0.149 0.000 0.000 0.236
C2 C1 #6 C6 #12 H61 3 22 22 5 0 -155.696 0.083 0.000 0.000 0.236
C2 C1 #6 C6 #12 H62 3 22 22 5 0 -15.409 0.200 0.000 0.000 0.236
C2 C3 #7 C4 #9 C5 3 1 1 22 5 13.368 1.478 0.200 -0.800 1.500
C2 C3 #7 C4 #9 C11 3 1 1 1 0 -110.316 0.018 0.066 -0.156 0.143
O4 C9 #11 C10 #2 H101 7 3 1 5 0 29.634 0.429 0.659 -1.407 0.308
O4 C9 #11 C10 #2 H102 7 3 1 5 0 -90.254 -0.923 0.659 -1.407 0.308
O4 C9 #11 C10 #2 H103 7 3 1 5 0 148.522 -0.169 0.659 -1.407 0.308
O4 C9 #11 C1 #6 C5 7 3 22 22 0 -83.858 0.532 0.000 0.400 0.400
O4 C9 #11 C1 #6 C6 7 3 22 22 0 -14.248 0.371 0.000 0.400 0.400
C1 C2 #4 C3 #7 C4 22 3 1 1 5 -12.316 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #7 H31 22 3 1 5 0 107.818 0.633 0.000 0.400 0.300
C1 C2 #4 C3 #7 H32 22 3 1 5 0 -133.384 0.476 0.000 0.400 0.300
C1 C5 #10 C7 #8 C8 22 22 3 1 0 127.597 0.000 0.000 0.000 0.000
C1 C5 #10 C4 #9 C3 22 22 1 1 5 -9.825 0.221 0.000 0.000 0.236
C1 C5 #10 C4 #9 C11 22 22 1 1 0 111.733 0.225 0.000 0.000 0.236
C1 C5 #10 C6 #12 H61 22 22 22 5 0 -107.309 0.211 0.000 0.000 0.236
C1 C5 #10 C6 #12 H62 22 22 22 5 0 107.301 0.211 0.000 0.000 0.236
C1 C9 #11 C10 #2 H101 22 3 1 5 0 -150.757 0.240 0.000 0.400 0.300
C1 C9 #11 C10 #2 H102 22 3 1 5 0 89.355 0.545 0.000 0.400 0.300
C1 C9 #11 C10 #2 H103 22 3 1 5 0 -31.868 0.247 0.000 0.400 0.300
C1 C6 #12 C5 #10 C7 22 22 22 3 0 109.198 0.218 0.000 0.000 0.236
C1 C6 #12 C5 #10 C4 22 22 22 1 0 -94.607 0.146 0.000 0.000 0.236
C3 C2 #4 C1 #6 C5 1 3 22 22 5 6.402 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #6 C9 1 3 22 3 0 147.891 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #6 C6 1 3 22 22 0 -57.965 0.000 0.000 0.000 0.000
C3 C4 #9 O2 #1 H2 1 1 6 21 0 -49.989 0.174 0.000 0.270 0.237
C3 C4 #9 C5 #10 C7 1 1 22 3 0 -148.982 0.124 0.000 0.000 0.236
C3 C4 #9 C5 #10 C6 1 1 22 22 0 55.090 0.004 0.000 0.000 0.236
C3 C4 #9 C11 #13 H111 1 1 1 5 0 -176.603 0.000 0.639 -0.630 0.264
C3 C4 #9 C11 #13 H112 1 1 1 5 0 -59.060 0.020 0.639 -0.630 0.264
C3 C4 #9 C11 #13 H113 1 1 1 5 0 61.917 -0.020 0.639 -0.630 0.264
C7 C5 #10 C1 #6 C9 3 22 22 3 0 -0.074 0.236 0.000 0.000 0.236
C7 C5 #10 C1 #6 C6 3 22 22 22 0 -107.127 0.210 0.000 0.000 0.236
C7 C5 #10 C4 #9 C11 3 22 1 1 0 -27.423 0.134 0.000 0.000 0.236
C7 C5 #10 C6 #12 H61 3 22 22 5 0 1.889 0.235 0.000 0.000 0.236
C7 C5 #10 C6 #12 H62 3 22 22 5 0 -143.502 0.157 0.000 0.000 0.236
C4 C3 #7 C2 #4 O1 1 1 3 7 0 170.555 0.029 0.825 0.139 0.325
C4 C5 #10 C1 #6 C9 1 22 22 3 0 -139.163 0.181 0.000 0.000 0.236
C4 C5 #10 C1 #6 C6 1 22 22 22 0 113.784 0.230 0.000 0.000 0.236
C4 C5 #10 C7 #8 C8 1 22 3 1 0 -97.850 0.000 0.000 0.000 0.000
C4 C5 #10 C6 #12 H61 1 22 22 5 0 158.084 0.070 0.000 0.000 0.236
C4 C5 #10 C6 #12 H62 1 22 22 5 0 12.694 0.211 0.000 0.000 0.236
C5 C1 #6 C2 #4 O1 22 22 3 7 0 -176.386 0.005 0.000 0.400 0.400
C5 C1 #6 C6 #12 H61 22 22 22 5 0 109.220 0.218 0.000 0.000 0.236
C5 C1 #6 C6 #12 H62 22 22 22 5 0 -110.493 0.222 0.000 0.000 0.236
C5 C7 #8 C8 #15 H81 22 3 1 5 0 154.640 0.187 0.000 0.400 0.300
C5 C7 #8 C8 #15 H82 22 3 1 5 0 35.700 0.242 0.000 0.400 0.300
C5 C7 #8 C8 #15 H83 22 3 1 5 0 -85.395 0.512 0.000 0.400 0.300
C5 C4 #9 O2 #1 H2 22 1 6 21 0 67.596 0.008 0.000 0.000 0.200
C5 C4 #9 C3 #7 H31 22 1 1 5 0 -104.494 0.253 0.000 0.000 0.300
C5 C4 #9 C3 #7 H32 22 1 1 5 0 132.121 0.271 0.000 0.000 0.300
C5 C4 #9 C11 #13 H111 22 1 1 5 0 63.263 0.002 0.000 0.000 0.300
C5 C4 #9 C11 #13 H112 22 1 1 5 0 -179.193 0.000 0.000 0.000 0.300
C5 C4 #9 C11 #13 H113 22 1 1 5 0 -58.216 0.001 0.000 0.000 0.300
C5 C6 #12 C1 #6 C9 22 22 22 3 0 -110.257 0.221 0.000 0.000 0.236
C9 C1 #6 C2 #4 O1 3 22 3 7 0 -34.898 0.280 0.000 0.400 0.400
C9 C1 #6 C5 #10 C6 3 22 22 22 0 107.053 0.210 0.000 0.000 0.236
C9 C1 #6 C6 #12 H61 3 22 22 5 0 -1.037 0.236 0.000 0.000 0.236
C9 C1 #6 C6 #12 H62 3 22 22 5 0 139.250 0.181 0.000 0.000 0.236
C6 C1 #6 C2 #4 O1 22 22 3 7 0 119.247 0.704 0.000 0.400 0.400
C6 C5 #10 C7 #8 C8 22 22 3 1 0 58.373 0.000 0.000 0.000 0.000
C6 C5 #10 C4 #9 C11 22 22 1 1 0 176.648 0.002 0.000 0.000 0.236
C11 C4 #9 O2 #1 H2 1 1 6 21 0 -169.704 0.025 0.000 0.270 0.237
C11 C4 #9 C3 #7 H31 1 1 1 5 0 131.822 -0.004 0.639 -0.630 0.264
C11 C4 #9 C3 #7 H32 1 1 1 5 0 8.438 0.873 0.639 -0.630 0.264
O1 C2 #4 C3 #7 H31 7 3 1 5 0 -69.312 -0.768 0.659 -1.407 0.308
O1 C2 #4 C3 #7 H32 7 3 1 5 0 49.486 -0.247 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 14.6341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-7.288 11.827 41.851 -30.025 -23.496 4.382
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 C10 #2 3.251 0.048 0.383 -0.335 -3.498 3.747 0.067
C2 #4 O2 #1 3.530 -0.048 0.169 -0.217 -24.082 3.799 0.067
C2 #4 C10 #2 3.060 0.700 1.421 -0.722 2.486 3.961 0.068
C2 #4 O3 #3 4.056 -0.056 0.026 -0.082 -23.462 3.776 0.066
O4 #5 O3 #3 3.507 -0.076 0.073 -0.149 30.335 3.493 0.076
O4 #5 C2 #4 3.609 -0.060 0.116 -0.176 -19.746 3.776 0.066
C1 #6 O2 #1 3.523 -0.046 0.173 -0.220 0.000 3.799 0.067
C1 #6 O3 #3 3.039 0.352 0.890 -0.538 0.000 3.776 0.066
C3 #7 C10 #2 4.228 -0.058 0.027 -0.085 0.289 3.938 0.068
C3 #7 O3 #3 4.291 -0.043 0.011 -0.055 -2.660 3.747 0.067
C7 #8 O2 #1 3.307 0.041 0.372 -0.331 -25.677 3.799 0.067
C7 #8 C10 #2 3.751 -0.059 0.135 -0.193 2.712 3.961 0.068
C7 #8 C2 #4 3.722 -0.052 0.160 -0.211 17.107 3.984 0.068
C7 #8 O4 #5 3.427 -0.026 0.221 -0.247 -27.711 3.776 0.066
C7 #8 C3 #7 3.814 -0.064 0.110 -0.174 2.001 3.961 0.068
C4 #9 C10 #2 4.352 -0.052 0.018 -0.070 1.726 3.938 0.068
C4 #9 O3 #3 3.251 0.047 0.383 -0.335 -16.126 3.747 0.067
C5 #10 C10 #2 3.549 -0.011 0.266 -0.277 -0.401 3.961 0.068
C5 #10 O4 #5 3.292 0.037 0.357 -0.321 4.036 3.776 0.066
C9 #11 O3 #3 2.977 0.497 1.111 -0.614 -31.827 3.776 0.066
C9 #11 C3 #7 3.799 -0.063 0.115 -0.178 2.009 3.961 0.068
C9 #11 C7 #8 2.998 1.010 1.865 -0.855 21.170 3.984 0.068
C9 #11 C4 #9 3.760 -0.059 0.131 -0.190 12.477 3.961 0.068
C6 #12 O2 #1 3.073 0.327 0.859 -0.532 10.845 3.799 0.067
C6 #12 C10 #2 3.934 -0.068 0.074 -0.142 -0.763 3.961 0.068
C6 #12 O3 #3 3.511 -0.047 0.164 -0.211 7.972 3.776 0.066
C6 #12 O4 #5 2.858 0.905 1.702 -0.797 9.763 3.776 0.066
C6 #12 C3 #7 3.022 0.839 1.622 -0.783 -0.989 3.961 0.068
C11 #13 O3 #3 3.116 0.184 0.625 -0.441 0.000 3.747 0.067
C11 #13 C2 #4 3.421 0.060 0.412 -0.352 0.000 3.961 0.068
C11 #13 C1 #6 3.512 0.005 0.302 -0.297 0.000 3.961 0.068
C11 #13 C7 #8 2.928 1.274 2.233 -0.959 0.000 3.961 0.068
C11 #13 C9 #11 4.475 -0.047 0.014 -0.061 0.000 3.961 0.068
C11 #13 C6 #12 3.964 -0.068 0.067 -0.135 0.000 3.961 0.068
O1 #14 C10 #2 3.181 0.108 0.494 -0.386 -3.574 3.747 0.067
O1 #14 O4 #5 3.960 -0.052 0.015 -0.067 26.903 3.493 0.076
O1 #14 C4 #9 3.608 -0.063 0.107 -0.170 -14.554 3.747 0.067
O1 #14 C5 #10 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066
O1 #14 C9 #11 3.000 0.438 1.022 -0.584 -23.688 3.776 0.066
O1 #14 C6 #12 3.511 -0.047 0.164 -0.211 7.974 3.776 0.066
C8 #15 O2 #1 3.683 -0.067 0.092 -0.158 -3.690 3.771 0.068
C8 #15 O4 #5 4.267 -0.044 0.012 -0.057 -2.675 3.747 0.067
C8 #15 C1 #6 3.769 -0.060 0.127 -0.187 0.000 3.961 0.068
C8 #15 C4 #9 3.538 -0.015 0.258 -0.273 1.588 3.938 0.068
C8 #15 C9 #11 4.182 -0.061 0.034 -0.095 2.437 3.961 0.068
C8 #15 C6 #12 3.160 0.423 1.010 -0.587 -0.947 3.961 0.068
C8 #15 C11 #13 3.921 -0.068 0.072 -0.139 0.000 3.938 0.068
H2 #16 C2 #4 3.480 -0.030 0.016 -0.046 19.152 3.299 0.033
H2 #16 C1 #6 3.503 -0.029 0.015 -0.044 0.000 3.299 0.033
H2 #16 C3 #7 2.551 0.303 0.637 -0.334 2.336 3.276 0.033
H2 #16 C5 #10 2.635 0.200 0.481 -0.281 -3.524 3.299 0.033
H2 #16 C6 #12 2.790 0.059 0.254 -0.195 -9.355 3.299 0.033
H2 #16 C11 #13 3.235 -0.033 0.039 -0.072 0.000 3.276 0.033
H61 #17 C2 #4 3.508 -0.026 0.043 -0.069 3.563 3.633 0.027
H61 #17 O4 #5 2.546 0.349 0.723 -0.374 -7.292 3.280 0.036
H61 #17 C7 #8 2.769 0.344 0.663 -0.319 4.497 3.633 0.027
H61 #17 C4 #9 3.580 -0.028 0.030 -0.058 2.573 3.599 0.028
H61 #17 C9 #11 2.758 0.364 0.691 -0.327 4.515 3.633 0.027
H61 #17 C8 #15 2.997 0.075 0.259 -0.184 0.665 3.599 0.028
H62 #18 O2 #1 2.930 0.008 0.169 -0.161 -7.578 3.325 0.035
H62 #18 C2 #4 2.747 0.383 0.718 -0.335 4.532 3.633 0.027
H62 #18 C3 #7 2.963 0.097 0.295 -0.199 0.672 3.599 0.028
H62 #18 C7 #8 3.500 -0.026 0.044 -0.070 3.571 3.633 0.027
H62 #18 C4 #9 2.845 0.203 0.461 -0.258 3.226 3.599 0.028
H62 #18 C9 #11 3.474 -0.025 0.048 -0.073 3.597 3.633 0.027
H62 #18 O1 #14 3.596 -0.029 0.011 -0.040 -5.192 3.280 0.036
H62 #18 H2 #16 2.328 0.055 0.193 -0.138 5.586 2.792 0.021
H31 #19 O2 #1 2.495 0.545 0.999 -0.453 0.000 3.325 0.035
H31 #19 C1 #6 3.094 0.040 0.196 -0.156 0.000 3.633 0.027
H31 #19 C5 #10 3.117 0.032 0.180 -0.149 0.000 3.633 0.027
H31 #19 C6 #12 3.260 -0.005 0.106 -0.111 0.000 3.633 0.027
H31 #19 C11 #13 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H31 #19 O1 #14 2.816 0.041 0.236 -0.195 0.000 3.280 0.036
H31 #19 H2 #16 2.246 0.114 0.287 -0.173 0.000 2.792 0.021
H31 #19 H62 #18 2.818 -0.019 0.042 -0.061 0.000 2.970 0.022
H32 #20 O2 #1 3.131 -0.029 0.075 -0.105 0.000 3.325 0.035
H32 #20 C1 #6 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027
H32 #20 C5 #10 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027
H32 #20 C11 #13 2.530 0.949 1.496 -0.547 0.000 3.599 0.028
H32 #20 O1 #14 2.713 0.113 0.361 -0.248 0.000 3.280 0.036
H111 #21 O2 #1 2.621 0.268 0.598 -0.330 0.000 3.325 0.035
H111 #21 O3 #3 2.928 -0.003 0.149 -0.152 0.000 3.280 0.036
H111 #21 C3 #7 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H111 #21 C7 #8 2.726 0.425 0.778 -0.352 0.000 3.633 0.027
H111 #21 C5 #10 2.853 0.222 0.486 -0.264 0.000 3.633 0.027
H111 #21 C8 #15 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028
H112 #22 O2 #1 2.648 0.226 0.535 -0.309 0.000 3.325 0.035
H112 #22 C3 #7 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H112 #22 C5 #10 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027
H112 #22 H32 #20 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H113 #23 O2 #1 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H113 #23 O3 #3 2.812 0.043 0.240 -0.197 0.000 3.280 0.036
H113 #23 C2 #4 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027
H113 #23 C1 #6 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027
H113 #23 C3 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028
H113 #23 C7 #8 3.035 0.069 0.245 -0.177 0.000 3.633 0.027
H113 #23 C5 #10 2.821 0.263 0.546 -0.283 0.000 3.633 0.027
H113 #23 H32 #20 2.607 0.008 0.108 -0.101 0.000 2.970 0.022
H101 #24 O3 #3 3.355 -0.035 0.027 -0.062 0.000 3.280 0.036
H101 #24 O4 #5 2.582 0.281 0.622 -0.341 0.000 3.280 0.036
H101 #24 C1 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027
H102 #25 C2 #4 3.162 0.017 0.153 -0.136 0.000 3.633 0.027
H102 #25 O4 #5 2.924 -0.002 0.151 -0.153 0.000 3.280 0.036
H102 #25 C1 #6 3.050 0.060 0.232 -0.171 0.000 3.633 0.027
H102 #25 O1 #14 2.851 0.024 0.204 -0.180 0.000 3.280 0.036
H103 #26 O3 #3 2.882 0.011 0.179 -0.168 0.000 3.280 0.036
H103 #26 C2 #4 2.912 0.158 0.389 -0.231 0.000 3.633 0.027
H103 #26 O4 #5 3.229 -0.036 0.044 -0.080 0.000 3.280 0.036
H103 #26 C1 #6 2.667 0.563 0.969 -0.406 0.000 3.633 0.027
H103 #26 C3 #7 3.764 -0.026 0.016 -0.042 0.000 3.599 0.028
H103 #26 C7 #8 3.505 -0.026 0.043 -0.069 0.000 3.633 0.027
H103 #26 C4 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028
H103 #26 C5 #10 3.325 -0.015 0.083 -0.098 0.000 3.633 0.027
H103 #26 C11 #13 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H103 #26 O1 #14 3.208 -0.036 0.048 -0.084 0.000 3.280 0.036
H103 #26 H113 #23 2.981 -0.022 0.021 -0.042 0.000 2.970 0.022
H81 #27 O3 #3 2.582 0.280 0.621 -0.341 0.000 3.280 0.036
H81 #27 C5 #10 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027
H82 #28 O2 #1 3.036 -0.018 0.110 -0.128 0.000 3.325 0.035
H82 #28 O3 #3 3.215 -0.036 0.047 -0.082 0.000 3.280 0.036
H82 #28 C4 #9 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H82 #28 C5 #10 2.667 0.562 0.967 -0.406 0.000 3.633 0.027
H82 #28 C6 #12 3.187 0.010 0.139 -0.129 0.000 3.633 0.027
H82 #28 C11 #13 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028
H83 #29 O3 #3 2.959 -0.011 0.131 -0.142 0.000 3.280 0.036
H83 #29 C1 #6 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027
H83 #29 C5 #10 3.009 0.083 0.270 -0.187 0.000 3.633 0.027
H83 #29 C6 #12 3.132 0.026 0.170 -0.144 0.000 3.633 0.027
H83 #29 H61 #17 2.598 0.010 0.113 -0.103 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT 981051408
New Structure Name/Conformational Index: CUCHUD
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 6
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C2 #2 C5A C3 #3 C5B N4 #4 N5B
C5 #5 C5A N6 #6 NPYL C7 #7 CB N8 #8 NPYD
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
N13 #13 NO2 O14 #14 O2N O15 #15 O2N C16 #16 CR
O17 #17 OC=C H5 #18 HC H9 #19 HC H10 #20 HC
H11 #21 HC H161 #22 HC H162 #23 HC H163 #24 HC
H17 #25 HOCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C2 #2 63 C3 #3 64 N4 #4 66
C5 #5 63 N6 #6 39 C7 #7 37 N8 #8 38
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
N13 #13 45 O14 #14 32 O15 #15 32 C16 #16 1
O17 #17 6 H5 #18 5 H9 #19 5 H10 #20 5
H11 #21 5 H161 #22 5 H162 #23 5 H163 #24 5
H17 #25 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 N8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N13 #13 0.000 O14 #14 0.000 O15 #15 0.000 C16 #16 0.000
O17 #17 0.000 H5 #18 0.000 H9 #19 0.000 H10 #20 0.000
H11 #21 0.000 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000
H17 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.158 C2 #2 -0.096 C3 #3 0.306 N4 #4 -0.565
C5 #5 0.037 N6 #6 0.048 C7 #7 0.411 N8 #8 -0.620
C9 #9 0.160 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.083
N13 #13 0.961 O14 #14 -0.520 O15 #15 -0.520 C16 #16 0.256
O17 #17 -0.532 H5 #18 0.150 H9 #19 0.150 H10 #20 0.150
H11 #21 0.150 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000
H17 #25 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 107.86579
Bond Stretching 1.73650
Angle Bending 6.89519
Out-of-Plane Bending 0.01473
Stretch-Bend 0.86334
Bond Torsion
Rotatable Bonds 4.07104
Ring Bonds 0.03557
Total Torsion 4.10660
Nonbonded
vdW Repulsion 51.34332
vdW Attraction -28.96192
Net vdW 22.38140
Electrostatic 71.86803
RMS gradient = 2.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 15 63 0 1.740 1.733 0.007 0.012 3.724
S1 #1 C7 #7 15 37 0 1.793 1.765 0.028 0.190 3.565
C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118
C2 #2 N6 #6 63 39 0 1.376 1.364 0.012 0.059 6.301
C3 #3 N4 #4 64 66 0 1.387 1.369 0.018 0.100 4.456
C3 #3 N13 #13 64 45 0 1.443 1.413 0.030 0.305 5.076
N4 #4 C5 #5 66 63 0 1.313 1.313 0.000 0.000 8.326
C5 #5 N6 #6 63 39 0 1.370 1.364 0.006 0.017 6.301
C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.004 5.531
N6 #6 C16 #16 39 1 0 1.444 1.445 -0.001 0.000 6.114
C7 #7 N8 #8 37 38 0 1.359 1.333 0.026 0.274 5.737
C7 #7 C12 #12 37 37 0 1.399 1.374 0.025 0.234 5.573
N8 #8 C9 #9 38 37 0 1.350 1.333 0.017 0.121 5.737
C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.043 5.573
C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 C11 #11 37 37 0 1.391 1.374 0.017 0.116 5.573
C10 #10 H10 #20 37 5 0 1.085 1.084 0.001 0.000 5.306
C11 #11 C12 #12 37 37 0 1.393 1.374 0.019 0.134 5.573
C11 #11 H11 #21 37 5 0 1.085 1.084 0.001 0.001 5.306
C12 #12 O17 #17 37 6 0 1.368 1.376 -0.008 0.029 5.614
N13 #13 O14 #14 45 32 0 1.241 1.233 0.008 0.039 9.420
N13 #13 O15 #15 45 32 0 1.240 1.233 0.007 0.033 9.420
C16 #16 H161 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #16 H162 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C16 #16 H163 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
O17 #17 H17 #25 6 29 0 0.971 0.973 -0.002 0.002 7.839
TOTAL BOND STRAIN ENERGY = 1.7365
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C7 63 15 37 0 100.558 96.197 4.361 0.557 1.379
S1 C2 #2 C3 15 63 64 0 134.473 129.284 5.189 0.462 0.813
S1 C2 #2 N6 15 63 39 0 121.201 117.958 3.243 0.240 1.064
C3 C2 #2 N6 64 63 39 0 104.322 107.255 -2.933 0.157 0.813
C2 C3 #3 N4 63 64 66 0 111.114 111.621 -0.507 0.006 1.038
C2 C3 #3 N13 63 64 45 0 129.146 120.063 9.083 1.662 0.981
N4 C3 #3 N13 66 64 45 0 119.730 113.371 6.359 1.016 1.199
C3 N4 #4 C5 64 66 63 0 104.760 103.779 0.981 0.025 1.206
N4 C5 #5 N6 66 63 39 0 111.895 110.865 1.030 0.023 1.012
N4 C5 #5 H5 66 63 5 0 125.299 125.134 0.165 0.000 0.643
N6 C5 #5 H5 39 63 5 0 122.806 121.127 1.679 0.038 0.617
C2 N6 #6 C5 63 39 63 0 107.908 109.599 -1.691 0.073 1.152
C2 N6 #6 C16 63 39 1 0 127.717 123.380 4.337 0.342 0.854
C5 N6 #6 C16 63 39 1 0 124.366 123.380 0.986 0.018 0.854
S1 C7 #7 N8 15 37 38 0 116.881 119.421 -2.540 0.148 1.027
S1 C7 #7 C12 15 37 37 0 120.795 121.037 -0.242 0.001 0.755
N8 C7 #7 C12 38 37 37 0 122.324 126.139 -3.815 0.195 0.596
C7 N8 #8 C9 37 38 37 0 117.388 115.406 1.982 0.092 1.085
N8 C9 #9 C10 38 37 37 0 123.810 126.139 -2.329 0.072 0.596
N8 C9 #9 H9 38 37 5 0 115.204 115.588 -0.384 0.002 0.693
C10 C9 #9 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563
C9 C10 #10 C11 37 37 37 0 118.397 119.977 -1.580 0.037 0.669
C9 C10 #10 H10 37 37 5 0 120.538 120.571 -0.033 0.000 0.563
C11 C10 #10 H10 37 37 5 0 121.064 120.571 0.493 0.003 0.563
C10 C11 #11 C12 37 37 37 0 119.181 119.977 -0.796 0.009 0.669
C10 C11 #11 H11 37 37 5 0 119.407 120.571 -1.164 0.017 0.563
C12 C11 #11 H11 37 37 5 0 121.412 120.571 0.841 0.009 0.563
C7 C12 #12 C11 37 37 37 0 118.892 119.977 -1.085 0.017 0.669
C7 C12 #12 O17 37 37 6 0 121.375 116.495 4.880 0.488 0.968
C11 C12 #12 O17 37 37 6 0 119.734 116.495 3.239 0.218 0.968
C3 N13 #13 O14 64 45 32 0 117.447 116.908 0.539 0.008 1.330
C3 N13 #13 O15 64 45 32 0 117.410 116.908 0.502 0.007 1.330
O14 N13 #13 O15 32 45 32 0 125.133 128.036 -2.903 0.277 1.467
N6 C16 #16 H161 39 1 5 0 108.705 106.299 2.406 0.101 0.811
N6 C16 #16 H162 39 1 5 0 108.712 106.299 2.413 0.102 0.811
N6 C16 #16 H163 39 1 5 0 109.515 106.299 3.216 0.180 0.811
H161 C16 #16 H162 5 1 5 0 111.078 108.836 2.242 0.056 0.516
H161 C16 #16 H163 5 1 5 0 109.390 108.836 0.554 0.003 0.516
H162 C16 #16 H163 5 1 5 0 109.418 108.836 0.582 0.004 0.516
C12 O17 #17 H17 37 6 29 0 109.241 105.409 3.832 0.227 0.726
TOTAL ANGLE STRAIN ENERGY = 6.8952
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C7 63 15 37 0 100.558 4.361 0.007 0.022 0.300
C7 S1 #1 C2 37 15 63 0 100.558 4.361 0.028 0.092 0.300
S1 C2 #2 C3 15 63 64 0 134.473 5.189 0.007 0.043 0.500
C3 C2 #2 S1 64 63 15 0 134.473 5.189 0.006 0.025 0.300
S1 C2 #2 N6 15 63 39 0 121.201 3.243 0.007 0.027 0.500
N6 C2 #2 S1 39 63 15 0 121.201 3.243 0.012 0.028 0.300
C3 C2 #2 N6 64 63 39 0 104.322 -2.933 0.006 -0.019 0.409
N6 C2 #2 C3 39 63 64 0 104.322 -2.933 0.012 -0.036 0.422
C2 C3 #3 N4 63 64 66 0 111.114 -0.507 0.006 -0.001 0.171
N4 C3 #3 C2 66 64 63 0 111.114 -0.507 0.018 -0.002 0.078
C2 C3 #3 N13 63 64 45 0 129.146 9.083 0.006 0.043 0.300
N13 C3 #3 C2 45 64 63 0 129.146 9.083 0.030 0.204 0.300
N4 C3 #3 N13 66 64 45 0 119.730 6.359 0.018 0.086 0.300
N13 C3 #3 N4 45 64 66 0 119.730 6.359 0.030 0.143 0.300
C3 N4 #4 C5 64 66 63 0 104.760 0.981 0.018 -0.008 -0.173
C5 N4 #4 C3 63 66 64 0 104.760 0.981 0.000 0.000 0.213
N4 C5 #5 N6 66 63 39 0 111.895 1.030 0.000 0.000 0.525
N6 C5 #5 N4 39 63 66 0 111.895 1.030 0.006 0.007 0.436
N4 C5 #5 H5 66 63 5 0 125.299 0.165 0.000 0.000 0.464
H5 C5 #5 N4 5 63 66 0 125.299 0.165 0.003 0.000 0.110
N6 C5 #5 H5 39 63 5 0 122.806 1.679 0.006 0.017 0.654
H5 C5 #5 N6 5 63 39 0 122.806 1.679 0.003 0.000 0.009
C2 N6 #6 C5 63 39 63 0 107.908 -1.691 0.012 -0.023 0.469
C5 N6 #6 C2 63 39 63 0 107.908 -1.691 0.006 -0.012 0.469
C2 N6 #6 C16 63 39 1 0 127.717 4.337 0.012 0.063 0.500
C16 N6 #6 C2 1 39 63 0 127.717 4.337 -0.001 -0.003 0.313
C5 N6 #6 C16 63 39 1 0 124.366 0.986 0.006 0.008 0.500
C16 N6 #6 C5 1 39 63 0 124.366 0.986 -0.001 -0.001 0.313
S1 C7 #7 N8 15 37 38 0 116.881 -2.540 0.028 -0.089 0.500
N8 C7 #7 S1 38 37 15 0 116.881 -2.540 0.026 -0.051 0.300
S1 C7 #7 C12 15 37 37 0 120.795 -0.242 0.028 -0.011 0.650
C12 C7 #7 S1 37 37 15 0 120.795 -0.242 0.025 -0.004 0.259
N8 C7 #7 C12 38 37 37 0 122.324 -3.815 0.026 0.118 -0.466
C12 C7 #7 N8 37 37 38 0 122.324 -3.815 0.025 0.101 -0.424
C7 N8 #8 C9 37 38 37 0 117.388 1.982 0.026 -0.045 -0.342
C9 N8 #8 C7 37 38 37 0 117.388 1.982 0.017 -0.030 -0.342
N8 C9 #9 C10 38 37 37 0 123.810 -2.329 0.017 0.048 -0.466
C10 C9 #9 N8 37 37 38 0 123.810 -2.329 0.010 0.026 -0.424
N8 C9 #9 H9 38 37 5 0 115.204 -0.384 0.017 -0.007 0.389
H9 C9 #9 N8 5 37 38 0 115.204 -0.384 0.003 -0.001 0.267
C10 C9 #9 H9 37 37 5 0 120.986 0.415 0.010 0.003 0.250
H9 C9 #9 C10 5 37 37 0 120.986 0.415 0.003 0.001 0.279
C9 C10 #10 C11 37 37 37 0 118.397 -1.580 0.010 0.017 -0.411
C11 C10 #10 C9 37 37 37 0 118.397 -1.580 0.017 0.028 -0.411
C9 C10 #10 H10 37 37 5 0 120.538 -0.033 0.010 0.000 0.250
H10 C10 #10 C9 5 37 37 0 120.538 -0.033 0.001 0.000 0.279
C11 C10 #10 H10 37 37 5 0 121.064 0.493 0.017 0.005 0.250
H10 C10 #10 C11 5 37 37 0 121.064 0.493 0.001 0.000 0.279
C10 C11 #11 C12 37 37 37 0 119.181 -0.796 0.017 0.014 -0.411
C12 C11 #11 C10 37 37 37 0 119.181 -0.796 0.019 0.015 -0.411
C10 C11 #11 H11 37 37 5 0 119.407 -1.164 0.017 -0.013 0.250
H11 C11 #11 C10 5 37 37 0 119.407 -1.164 0.001 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 121.412 0.841 0.019 0.010 0.250
H11 C11 #11 C12 5 37 37 0 121.412 0.841 0.001 0.001 0.279
C7 C12 #12 C11 37 37 37 0 118.892 -1.085 0.025 0.028 -0.411
C11 C12 #12 C7 37 37 37 0 118.892 -1.085 0.019 0.021 -0.411
C7 C12 #12 O17 37 37 6 0 121.375 4.880 0.025 0.103 0.339
O17 C12 #12 C7 6 37 37 0 121.375 4.880 -0.008 -0.086 0.830
C11 C12 #12 O17 37 37 6 0 119.734 3.239 0.019 0.051 0.339
O17 C12 #12 C11 6 37 37 0 119.734 3.239 -0.008 -0.057 0.830
C3 N13 #13 O14 64 45 32 0 117.447 0.539 0.030 0.012 0.300
O14 N13 #13 C3 32 45 64 0 117.447 0.539 0.008 0.003 0.300
C3 N13 #13 O15 64 45 32 0 117.410 0.502 0.030 0.011 0.300
O15 N13 #13 C3 32 45 64 0 117.410 0.502 0.007 0.003 0.300
O14 N13 #13 O15 32 45 32 0 125.133 -2.903 0.008 -0.017 0.300
O15 N13 #13 O14 32 45 32 0 125.133 -2.903 0.007 -0.015 0.300
N6 C16 #16 H161 39 1 5 0 108.705 2.406 -0.001 -0.003 0.607
H161 C16 #16 N6 5 1 39 0 108.705 2.406 0.000 0.000 0.092
N6 C16 #16 H162 39 1 5 0 108.712 2.413 -0.001 -0.003 0.607
H162 C16 #16 N6 5 1 39 0 108.712 2.413 0.000 0.000 0.092
N6 C16 #16 H163 39 1 5 0 109.515 3.216 -0.001 -0.004 0.607
H163 C16 #16 N6 5 1 39 0 109.515 3.216 0.000 0.000 0.092
H161 C16 #16 H162 5 1 5 0 111.078 2.242 0.000 0.000 0.115
H162 C16 #16 H161 5 1 5 0 111.078 2.242 0.000 0.000 0.115
H161 C16 #16 H163 5 1 5 0 109.390 0.554 0.000 0.000 0.115
H163 C16 #16 H161 5 1 5 0 109.390 0.554 0.000 0.000 0.115
H162 C16 #16 H163 5 1 5 0 109.418 0.582 0.000 0.000 0.115
H163 C16 #16 H162 5 1 5 0 109.418 0.582 0.000 0.000 0.115
C12 O17 #17 H17 37 6 29 0 109.241 3.832 -0.008 -0.020 0.241
H17 O17 #17 C12 29 6 37 0 109.241 3.832 -0.002 -0.002 0.130
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8633
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 C3 N6 #6 15 63 64 39 0.744 0.001 0.050
S1 C2 N6 C3 #3 15 63 39 64 -0.620 0.000 0.050
C3 C2 N6 S1 #1 64 63 39 15 0.548 0.000 0.050
C2 C3 N4 N13 #13 63 64 66 45 0.921 0.001 0.040
C2 C3 N13 N4 #4 63 64 45 66 -1.107 0.001 0.040
N4 C3 N13 C2 #2 66 64 45 63 0.989 0.001 0.040
N4 C5 N6 H5 #18 66 63 39 5 0.000 0.000 0.068
N4 C5 H5 N6 #6 66 63 5 39 0.000 0.000 0.068
N6 C5 H5 N4 #4 39 63 5 66 0.000 0.000 0.068
C2 N6 C5 C16 #16 63 39 63 1 0.830 0.000 0.012
C2 N6 C16 C5 #5 63 39 1 63 -0.998 0.000 0.012
C5 N6 C16 C2 #2 63 39 1 63 0.957 0.000 0.012
S1 C7 N8 C12 #12 15 37 38 37 0.175 0.000 0.035
S1 C7 C12 N8 #8 15 37 37 38 -0.182 0.000 0.035
N8 C7 C12 S1 #1 38 37 37 15 0.185 0.000 0.035
N8 C9 C10 H9 #19 38 37 37 5 -0.155 0.000 0.046
N8 C9 H9 C10 #10 38 37 5 37 0.142 0.000 0.046
C10 C9 H9 N8 #8 37 37 5 38 -0.150 0.000 0.046
C9 C10 C11 H10 #20 37 37 37 5 0.000 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.000 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015
C10 C11 C12 H11 #21 37 37 37 5 0.000 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.000 0.000 0.015
C7 C12 C11 O17 #17 37 37 37 6 0.072 0.000 0.048
C7 C12 O17 C11 #11 37 37 6 37 -0.074 0.000 0.048
C11 C12 O17 C7 #7 37 37 6 37 0.073 0.000 0.048
C3 N13 O14 O15 #15 64 45 32 32 -0.970 0.003 0.150
C3 N13 O15 O14 #14 64 45 32 32 0.970 0.003 0.150
O14 N13 O15 C3 #3 32 45 32 64 -1.053 0.004 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0147
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 C3 #3 N4 15 63 64 66 0 -179.328 0.001 0.000 7.000 0.000
S1 C2 #2 C3 #3 N13 15 63 64 45 0 1.859 0.007 0.000 7.000 0.000
S1 C2 #2 N6 #6 C5 15 63 39 63 0 179.199 0.001 0.000 4.000 0.000
S1 C2 #2 N6 #6 C16 15 63 39 1 0 0.248 0.000 0.000 4.000 0.000
S1 C7 #7 N8 #8 C9 15 37 38 37 0 -178.619 0.004 0.000 7.000 0.000
S1 C7 #7 C12 #12 C11 15 37 37 37 0 178.853 0.003 0.000 7.000 0.000
S1 C7 #7 C12 #12 O17 15 37 37 6 0 -1.062 0.002 0.000 7.000 0.000
C2 S1 #1 C7 #7 N8 63 15 37 38 0 30.415 0.333 0.000 1.300 0.000
C2 S1 #1 C7 #7 C12 63 15 37 37 0 -149.382 0.337 0.000 1.300 0.000
C2 C3 #3 N4 #4 C5 63 64 66 63 0 0.320 0.000 0.000 7.000 0.000
C2 C3 #3 N13 #13 O14 63 64 45 32 0 31.175 0.482 0.000 1.800 0.000
C2 C3 #3 N13 #13 O15 63 64 45 32 0 -149.918 0.452 0.000 1.800 0.000
C2 N6 #6 C5 #5 N4 63 39 63 66 0 0.384 0.000 0.000 4.000 0.000
C2 N6 #6 C5 #5 H5 63 39 63 5 0 -179.564 0.000 0.000 4.000 0.000
C2 N6 #6 C16 #16 H161 63 39 1 5 0 -60.653 0.000 0.000 0.000 -0.113
C2 N6 #6 C16 #16 H162 63 39 1 5 0 60.382 0.000 0.000 0.000 -0.113
C2 N6 #6 C16 #16 H163 63 39 1 5 0 179.884 0.000 0.000 0.000 -0.113
C3 C2 #2 S1 #1 C7 64 63 15 37 0 48.799 0.806 0.000 1.423 0.000
C3 C2 #2 N6 #6 C5 64 63 39 63 0 -0.161 0.000 0.000 4.000 0.000
C3 C2 #2 N6 #6 C16 64 63 39 1 0 -179.112 0.001 0.000 4.000 0.000
C3 N4 #4 C5 #5 N6 64 66 63 39 0 -0.426 0.000 0.000 7.000 0.000
C3 N4 #4 C5 #5 H5 64 66 63 5 0 179.521 0.000 0.000 7.000 0.000
N4 C3 #3 C2 #2 N6 66 64 63 39 0 -0.096 0.000 0.000 7.000 0.000
N4 C3 #3 N13 #13 O14 66 64 45 32 0 -147.550 0.518 0.000 1.800 0.000
N4 C3 #3 N13 #13 O15 66 64 45 32 0 31.357 0.487 0.000 1.800 0.000
N4 C5 #5 N6 #6 C16 66 63 39 1 0 179.379 0.000 0.000 4.000 0.000
C5 N4 #4 C3 #3 N13 63 66 64 45 0 179.260 0.001 0.000 7.000 0.000
C5 N6 #6 C16 #16 H161 63 39 1 5 0 120.556 -0.113 0.000 0.000 -0.113
C5 N6 #6 C16 #16 H162 63 39 1 5 0 -118.409 -0.113 0.000 0.000 -0.113
C5 N6 #6 C16 #16 H163 63 39 1 5 0 1.093 -0.113 0.000 0.000 -0.113
N6 C2 #2 S1 #1 C7 39 63 15 37 0 -130.331 0.827 0.000 1.423 0.000
N6 C2 #2 C3 #3 N13 39 63 64 45 0 -178.908 0.003 0.000 7.000 0.000
C7 N8 #8 C9 #9 C10 37 38 37 37 0 -0.677 0.001 0.000 7.000 0.000
C7 N8 #8 C9 #9 H9 37 38 37 5 0 179.152 0.002 0.000 7.000 0.000
C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.149 0.000 0.000 7.000 0.000
C7 C12 #12 C11 #11 H11 37 37 37 5 0 -179.823 0.000 0.000 7.000 0.000
C7 C12 #12 O17 #17 H17 37 37 6 29 0 170.026 0.084 0.000 2.801 0.000
N8 C7 #7 C12 #12 C11 38 37 37 37 0 -0.932 0.002 0.000 7.000 0.000
N8 C7 #7 C12 #12 O17 38 37 37 6 0 179.153 0.002 0.000 7.000 0.000
N8 C9 #9 C10 #10 C11 38 37 37 37 0 -0.061 0.000 0.000 7.000 0.000
N8 C9 #9 C10 #10 H10 38 37 37 5 0 179.887 0.000 0.000 7.000 0.000
C9 N8 #8 C7 #7 C12 37 38 37 37 0 1.174 0.003 0.000 7.000 0.000
C9 C10 #10 C11 #11 C12 37 37 37 37 0 0.322 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.705 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 O17 37 37 37 6 0 -179.934 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.880 0.000 0.000 7.000 0.000
C11 C12 #12 O17 #17 H17 37 37 6 29 0 -9.888 0.083 0.000 2.801 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 -179.625 0.000 0.000 7.000 0.000
C16 N6 #6 C5 #5 H5 1 39 63 5 0 -0.570 0.000 0.000 4.000 0.000
O17 C12 #12 C11 #11 H11 6 37 37 5 0 0.094 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.068 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.347 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.1066
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
98.320 22.381 51.343 -28.962 71.868 4.071
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 S1 #1 4.006 -0.117 0.146 -0.263 5.467 4.075 0.118
C5 #5 S1 #1 3.882 -0.050 0.460 -0.509 -0.364 4.286 0.134
C7 #7 C3 #3 3.319 0.482 1.101 -0.618 9.315 4.193 0.068
C7 #7 C5 #5 4.764 -0.046 0.013 -0.059 1.036 4.193 0.068
C7 #7 N6 #6 3.861 -0.058 0.145 -0.202 1.247 4.095 0.069
N8 #8 C2 #2 2.873 1.713 2.816 -1.103 5.051 3.995 0.065
N8 #8 C3 #3 3.160 0.471 1.070 -0.599 -19.640 3.995 0.065
N8 #8 N4 #4 4.183 -0.048 0.013 -0.062 27.493 3.680 0.072
N8 #8 C5 #5 4.456 -0.048 0.016 -0.064 -1.668 3.995 0.065
N8 #8 N6 #6 3.819 -0.071 0.084 -0.154 -2.533 3.869 0.071
C9 #9 S1 #1 3.952 -0.084 0.369 -0.454 -1.568 4.286 0.134
C9 #9 C2 #2 4.169 -0.068 0.073 -0.141 -1.204 4.193 0.068
C9 #9 C3 #3 4.217 -0.068 0.063 -0.131 3.813 4.193 0.068
C10 #10 S1 #1 4.539 -0.120 0.064 -0.184 1.710 4.286 0.134
C10 #10 C7 #7 2.747 4.671 6.738 -2.067 -5.497 4.193 0.068
C11 #11 S1 #1 4.068 -0.117 0.258 -0.376 1.429 4.286 0.134
C11 #11 N8 #8 2.799 2.287 3.587 -1.300 8.129 3.995 0.065
C12 #12 C2 #2 3.988 -0.060 0.128 -0.188 -0.486 4.193 0.068
C12 #12 C3 #3 4.492 -0.059 0.028 -0.086 1.847 4.193 0.068
C12 #12 C9 #9 2.729 4.967 7.121 -2.155 1.183 4.193 0.068
N13 #13 S1 #1 3.515 0.349 1.224 -0.875 -10.573 4.215 0.134
N13 #13 C5 #5 3.508 0.099 0.490 -0.391 2.456 4.115 0.069
N13 #13 N6 #6 3.599 -0.016 0.275 -0.290 3.122 4.006 0.072
N13 #13 C7 #7 3.424 0.189 0.647 -0.458 37.803 4.115 0.069
N13 #13 N8 #8 3.298 0.122 0.536 -0.414 -59.091 3.895 0.070
N13 #13 C9 #9 4.016 -0.068 0.094 -0.162 12.559 4.115 0.069
N13 #13 C10 #10 4.765 -0.043 0.010 -0.053 -9.941 4.115 0.069
N13 #13 C12 #12 4.269 -0.066 0.043 -0.109 6.095 4.115 0.069
O14 #14 S1 #1 3.331 0.480 1.371 -0.890 8.045 4.075 0.120
O14 #14 C2 #2 2.947 1.094 1.959 -0.865 4.132 3.955 0.064
O14 #14 N4 #4 3.493 -0.071 0.117 -0.187 20.661 3.620 0.074
O14 #14 C5 #5 4.395 -0.048 0.016 -0.064 -1.418 3.955 0.064
O14 #14 N6 #6 4.196 -0.056 0.021 -0.077 -1.936 3.823 0.071
O14 #14 C7 #7 3.219 0.279 0.769 -0.490 -21.734 3.955 0.064
O14 #14 N8 #8 3.533 -0.069 0.124 -0.192 29.881 3.680 0.074
O14 #14 C9 #9 4.205 -0.057 0.029 -0.086 -6.494 3.955 0.064
O14 #14 C11 #11 4.409 -0.047 0.016 -0.063 5.808 3.955 0.064
O14 #14 C12 #12 3.724 -0.053 0.138 -0.191 -3.775 3.955 0.064
O15 #15 S1 #1 4.649 -0.080 0.021 -0.101 5.788 4.075 0.120
O15 #15 C2 #2 3.569 -0.020 0.232 -0.251 3.421 3.955 0.064
O15 #15 N4 #4 2.774 0.861 1.693 -0.832 25.923 3.620 0.074
O15 #15 C5 #5 4.014 -0.064 0.053 -0.117 -1.551 3.955 0.064
O15 #15 N6 #6 4.419 -0.044 0.011 -0.055 -1.839 3.823 0.071
O15 #15 C7 #7 4.299 -0.053 0.022 -0.074 -16.340 3.955 0.064
O15 #15 N8 #8 3.852 -0.068 0.041 -0.109 27.435 3.680 0.074
O15 #15 C9 #9 4.260 -0.054 0.025 -0.079 -6.410 3.955 0.064
C16 #16 S1 #1 3.179 1.654 3.163 -1.509 -3.105 4.180 0.128
C16 #16 C3 #3 3.596 0.013 0.314 -0.301 5.347 4.075 0.067
C16 #16 N4 #4 3.601 -0.059 0.131 -0.190 -9.857 3.795 0.067
C16 #16 C7 #7 4.510 -0.051 0.018 -0.068 7.660 4.075 0.067
O17 #17 S1 #1 3.052 1.749 3.223 -1.474 6.734 4.057 0.117
O17 #17 N8 #8 3.663 -0.073 0.070 -0.144 22.145 3.652 0.073
O17 #17 C9 #9 4.096 -0.059 0.037 -0.096 -6.824 3.936 0.063
O17 #17 C10 #10 3.651 -0.044 0.161 -0.205 5.375 3.936 0.063
O17 #17 O14 #14 4.187 -0.045 0.010 -0.055 21.700 3.590 0.076
H5 #18 C2 #2 3.254 0.028 0.161 -0.133 -1.081 3.793 0.025
H5 #18 C3 #3 3.195 0.050 0.200 -0.150 3.525 3.793 0.025
H5 #18 C16 #16 2.786 0.281 0.576 -0.295 3.366 3.599 0.028
H9 #19 C7 #7 3.278 0.021 0.148 -0.127 4.619 3.793 0.025
H9 #19 C11 #11 3.382 -0.001 0.102 -0.104 -1.633 3.793 0.025
H9 #19 C12 #12 3.815 -0.024 0.023 -0.047 1.063 3.793 0.025
H10 #20 C7 #7 3.831 -0.024 0.022 -0.046 5.281 3.793 0.025
H10 #20 N8 #8 3.384 -0.032 0.041 -0.073 -6.746 3.450 0.032
H10 #20 C12 #12 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025
H10 #20 H9 #19 2.495 0.047 0.180 -0.134 2.202 2.970 0.022
H11 #21 C7 #7 3.401 -0.004 0.096 -0.100 4.455 3.793 0.025
H11 #21 C9 #9 3.369 0.001 0.107 -0.106 1.748 3.793 0.025
H11 #21 O17 #17 2.649 0.224 0.533 -0.308 -7.370 3.325 0.035
H11 #21 H10 #20 2.484 0.052 0.190 -0.138 2.211 2.970 0.022
H161 #22 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044
H161 #22 C2 #2 2.846 0.380 0.696 -0.316 0.000 3.793 0.025
H161 #22 C3 #3 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025
H161 #22 C5 #5 3.184 0.054 0.208 -0.153 0.000 3.793 0.025
H162 #23 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044
H162 #23 C2 #2 2.845 0.383 0.699 -0.317 0.000 3.793 0.025
H162 #23 C3 #3 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025
H162 #23 C5 #5 3.172 0.060 0.217 -0.157 0.000 3.793 0.025
H163 #24 S1 #1 4.255 -0.037 0.016 -0.053 0.000 3.929 0.044
H163 #24 C2 #2 3.393 -0.003 0.098 -0.101 0.000 3.793 0.025
H163 #24 C5 #5 2.585 1.152 1.735 -0.583 0.000 3.793 0.025
H163 #24 H5 #18 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H17 #25 C7 #7 3.203 -0.026 0.067 -0.093 14.177 3.403 0.031
H17 #25 C11 #11 2.403 1.007 1.600 -0.593 -6.853 3.403 0.031
H17 #25 H11 #21 2.246 0.114 0.288 -0.174 9.764 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME 981051408
New Structure Name/Conformational Index: CUDJAM
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=N
N2 #5 N=C N3 #6 N=C N4 #7 NC=O C1 #8 C=N
C2 #9 C=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR
C6 #13 C=ON H2 #14 HO H3 #15 HO H14 #16 HNCO
H24 #17 HNCO H13 #18 HC H23 #19 HC H4 #20 HC
H15 #21 HC H25 #22 HC H35 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 40
N2 #5 9 N3 #6 9 N4 #7 10 C1 #8 3
C2 #9 3 C3 #10 22 C4 #11 22 C5 #12 1
C6 #13 3 H2 #14 21 H3 #15 21 H14 #16 28
H24 #17 28 H13 #18 5 H23 #19 5 H4 #20 5
H15 #21 5 H25 #22 5 H35 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H14 #16 0.000
H24 #17 0.000 H13 #18 0.000 H23 #19 0.000 H4 #20 0.000
H15 #21 0.000 H25 #22 0.000 H35 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.388
N2 #5 -0.513 N3 #6 -0.513 N4 #7 -0.800 C1 #8 0.389
C2 #9 0.500 C3 #10 -0.031 C4 #11 0.069 C5 #12 0.061
C6 #13 0.630 H2 #14 0.400 H3 #15 0.400 H14 #16 0.370
H24 #17 0.370 H13 #18 0.100 H23 #19 0.100 H4 #20 0.100
H15 #21 0.000 H25 #22 0.000 H35 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.03199
Bond Stretching 1.20965
Angle Bending 4.92698
Out-of-Plane Bending -1.17932
Stretch-Bend 0.53740
Bond Torsion
Rotatable Bonds 15.69614
Ring Bonds 4.16116
Total Torsion 19.85731
Nonbonded
vdW Repulsion 30.91221
vdW Attraction -19.33553
Net vdW 11.57668
Electrostatic 27.10331
RMS gradient = 3.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C6 #13 7 3 0 1.222 1.222 0.000 0.000 12.950
O2 #2 N3 #6 6 9 0 1.401 1.395 0.006 0.012 4.491
O2 #2 H2 #14 6 21 0 0.975 0.972 0.003 0.005 7.794
O3 #3 N2 #5 6 9 0 1.400 1.395 0.005 0.008 4.491
O3 #3 H3 #15 6 21 0 0.976 0.972 0.004 0.008 7.794
N1 #4 C2 #9 40 3 0 1.388 1.370 0.018 0.143 6.110
N1 #4 C3 #10 40 22 0 1.454 1.459 -0.005 0.007 4.188
N1 #4 C4 #11 40 22 0 1.467 1.459 0.008 0.018 4.188
N2 #5 C1 #8 9 3 0 1.305 1.290 0.015 0.150 10.077
N3 #6 C2 #9 9 3 0 1.303 1.290 0.013 0.117 10.077
N4 #7 C6 #13 10 3 0 1.362 1.369 -0.007 0.018 5.829
N4 #7 H14 #16 10 28 0 1.010 1.015 -0.005 0.014 6.663
N4 #7 H24 #17 10 28 0 1.017 1.015 0.002 0.002 6.663
C1 #8 C2 #9 3 3 1 1.533 1.489 0.044 0.564 4.418
C1 #8 C5 #12 3 1 0 1.505 1.492 0.013 0.049 4.190
C3 #10 C4 #11 22 22 0 1.513 1.499 0.014 0.055 3.969
C3 #10 H13 #18 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3 #10 H23 #19 22 5 0 1.081 1.082 -0.001 0.001 5.191
C4 #11 C6 #13 22 3 0 1.476 1.465 0.011 0.038 4.593
C4 #11 H4 #20 22 5 0 1.083 1.082 0.001 0.001 5.191
C5 #12 H15 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H25 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #12 H35 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2096
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N3 O2 #2 H2 9 6 21 0 102.556 101.592 0.964 0.023 1.115
N2 O3 #3 H3 9 6 21 0 103.017 101.592 1.425 0.049 1.115
C2 N1 #4 C3 3 40 22 0 120.693 114.420 6.273 0.884 1.072
C2 N1 #4 C4 3 40 22 0 117.806 114.420 3.386 0.263 1.072
C3 N1 #4 C4 22 40 22 3 62.393 57.777 4.616 0.092 0.204
O3 N2 #5 C1 6 9 3 0 111.058 106.872 4.186 0.589 1.579
O2 N3 #6 C2 6 9 3 0 111.637 106.872 4.765 0.760 1.579
C6 N4 #7 H14 3 10 28 0 118.508 120.277 -1.769 0.040 0.575
C6 N4 #7 H24 3 10 28 0 120.490 120.277 0.213 0.001 0.575
H14 N4 #7 H24 28 10 28 0 119.279 115.630 3.649 0.124 0.435
N2 C1 #8 C2 9 3 3 1 117.558 115.704 1.854 0.078 1.050
N2 C1 #8 C5 9 3 1 0 125.697 119.788 5.909 0.718 0.978
C2 C1 #8 C5 3 3 1 1 116.741 114.612 2.129 0.119 1.214
N1 C2 #9 N3 40 3 9 0 129.245 128.078 1.167 0.025 0.844
N1 C2 #9 C1 40 3 3 1 116.537 117.124 -0.587 0.008 1.003
N3 C2 #9 C1 9 3 3 1 114.159 115.704 -1.545 0.056 1.050
N1 C3 #10 C4 40 22 22 3 59.211 61.163 -1.952 0.015 0.178
N1 C3 #10 H13 40 22 5 0 115.984 112.855 3.129 0.137 0.653
N1 C3 #10 H23 40 22 5 0 113.266 112.855 0.411 0.002 0.653
C4 C3 #10 H13 22 22 5 0 118.572 117.875 0.697 0.006 0.583
C4 C3 #10 H23 22 22 5 0 118.944 117.875 1.069 0.014 0.583
H13 C3 #10 H23 5 22 5 0 117.287 114.938 2.349 0.029 0.242
N1 C4 #11 C3 40 22 22 3 58.397 61.163 -2.766 0.030 0.178
N1 C4 #11 C6 40 22 3 0 115.562 114.288 1.274 0.036 1.033
N1 C4 #11 H4 40 22 5 0 116.923 112.855 4.068 0.230 0.653
C3 C4 #11 C6 22 22 3 0 121.235 119.252 1.983 0.073 0.861
C3 C4 #11 H4 22 22 5 0 116.507 117.875 -1.368 0.024 0.583
C6 C4 #11 H4 3 22 5 0 115.812 116.738 -0.926 0.011 0.559
C1 C5 #12 H15 3 1 5 0 110.609 108.385 2.224 0.069 0.650
C1 C5 #12 H25 3 1 5 0 109.154 108.385 0.769 0.008 0.650
C1 C5 #12 H35 3 1 5 0 110.692 108.385 2.307 0.075 0.650
H15 C5 #12 H25 5 1 5 0 109.215 108.836 0.379 0.002 0.516
H15 C5 #12 H35 5 1 5 0 107.730 108.836 -1.106 0.014 0.516
H25 C5 #12 H35 5 1 5 0 109.411 108.836 0.575 0.004 0.516
O1 C6 #13 N4 7 3 10 0 123.405 127.152 -3.747 0.287 0.907
O1 C6 #13 C4 7 3 22 0 121.745 121.851 -0.106 0.000 1.093
N4 C6 #13 C4 10 3 22 0 114.839 113.651 1.188 0.033 1.076
TOTAL ANGLE STRAIN ENERGY = 4.9270
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N3 O2 #2 H2 9 6 21 0 102.556 0.964 0.006 0.004 0.300
H2 O2 #2 N3 21 6 9 0 102.556 0.964 0.003 0.001 0.100
N2 O3 #3 H3 9 6 21 0 103.017 1.425 0.005 0.005 0.300
H3 O3 #3 N2 21 6 9 0 103.017 1.425 0.004 0.001 0.100
C2 N1 #4 C3 3 40 22 0 120.693 6.273 0.018 0.087 0.300
C3 N1 #4 C2 22 40 3 0 120.693 6.273 -0.005 -0.023 0.300
C2 N1 #4 C4 3 40 22 0 117.806 3.386 0.018 0.047 0.300
C4 N1 #4 C2 22 40 3 0 117.806 3.386 0.008 0.020 0.300
C3 N1 #4 C4 22 40 22 5 62.393 4.616 -0.005 -0.017 0.300
C4 N1 #4 C3 22 40 22 5 62.393 4.616 0.008 0.027 0.300
O3 N2 #5 C1 6 9 3 0 111.058 4.186 0.005 0.016 0.300
C1 N2 #5 O3 3 9 6 0 111.058 4.186 0.015 0.046 0.300
O2 N3 #6 C2 6 9 3 0 111.637 4.765 0.006 0.022 0.300
C2 N3 #6 O2 3 9 6 0 111.637 4.765 0.013 0.046 0.300
C6 N4 #7 H14 3 10 28 0 118.508 -1.769 -0.007 0.004 0.137
H14 N4 #7 C6 28 10 3 0 118.508 -1.769 -0.005 0.002 0.066
C6 N4 #7 H24 3 10 28 0 120.490 0.213 -0.007 0.000 0.137
H24 N4 #7 C6 28 10 3 0 120.490 0.213 0.002 0.000 0.066
H14 N4 #7 H24 28 10 28 0 119.279 3.649 -0.005 -0.004 0.081
H24 N4 #7 H14 28 10 28 0 119.279 3.649 0.002 0.001 0.081
N2 C1 #8 C2 9 3 3 1 117.558 1.854 0.015 0.020 0.300
C2 C1 #8 N2 3 3 9 1 117.558 1.854 0.044 0.061 0.300
N2 C1 #8 C5 9 3 1 0 125.697 5.909 0.015 0.065 0.300
C5 C1 #8 N2 1 3 9 0 125.697 5.909 0.013 0.057 0.300
C2 C1 #8 C5 3 3 1 2 116.741 2.129 0.044 0.034 0.145
C5 C1 #8 C2 1 3 3 2 116.741 2.129 0.013 0.021 0.303
N1 C2 #9 N3 40 3 9 0 129.245 1.167 0.018 0.014 0.260
N3 C2 #9 N1 9 3 40 0 129.245 1.167 0.013 0.026 0.680
N1 C2 #9 C1 40 3 3 1 116.537 -0.587 0.018 -0.008 0.300
C1 C2 #9 N1 3 3 40 1 116.537 -0.587 0.044 -0.019 0.300
N3 C2 #9 C1 9 3 3 1 114.159 -1.545 0.013 -0.015 0.300
C1 C2 #9 N3 3 3 9 1 114.159 -1.545 0.044 -0.051 0.300
N1 C3 #10 C4 40 22 22 5 59.211 -1.952 -0.005 0.007 0.300
C4 C3 #10 N1 22 22 40 5 59.211 -1.952 0.014 -0.021 0.300
N1 C3 #10 H13 40 22 5 0 115.984 3.129 -0.005 -0.011 0.300
H13 C3 #10 N1 5 22 40 0 115.984 3.129 -0.002 -0.001 0.100
N1 C3 #10 H23 40 22 5 0 113.266 0.411 -0.005 -0.001 0.300
H23 C3 #10 N1 5 22 40 0 113.266 0.411 -0.001 0.000 0.100
C4 C3 #10 H13 22 22 5 0 118.572 0.697 0.014 0.003 0.108
H13 C3 #10 C4 5 22 22 0 118.572 0.697 -0.002 0.000 0.181
C4 C3 #10 H23 22 22 5 0 118.944 1.069 0.014 0.004 0.108
H23 C3 #10 C4 5 22 22 0 118.944 1.069 -0.001 -0.001 0.181
H13 C3 #10 H23 5 22 5 0 117.287 2.349 -0.002 -0.002 0.254
H23 C3 #10 H13 5 22 5 0 117.287 2.349 -0.001 -0.002 0.254
N1 C4 #11 C3 40 22 22 5 58.397 -2.766 0.008 -0.016 0.300
C3 C4 #11 N1 22 22 40 5 58.397 -2.766 0.014 -0.029 0.300
N1 C4 #11 C6 40 22 3 0 115.562 1.274 0.008 0.007 0.300
C6 C4 #11 N1 3 22 40 0 115.562 1.274 0.011 0.010 0.300
N1 C4 #11 H4 40 22 5 0 116.923 4.068 0.008 0.024 0.300
H4 C4 #11 N1 5 22 40 0 116.923 4.068 0.001 0.001 0.100
C3 C4 #11 C6 22 22 3 0 121.235 1.983 0.014 0.021 0.300
C6 C4 #11 C3 3 22 22 0 121.235 1.983 0.011 0.016 0.300
C3 C4 #11 H4 22 22 5 0 116.507 -1.368 0.014 -0.005 0.108
H4 C4 #11 C3 5 22 22 0 116.507 -1.368 0.001 -0.001 0.181
C6 C4 #11 H4 3 22 5 0 115.812 -0.926 0.011 -0.008 0.300
H4 C4 #11 C6 5 22 3 0 115.812 -0.926 0.001 0.000 0.100
C1 C5 #12 H15 3 1 5 0 110.609 2.224 0.013 0.011 0.157
H15 C5 #12 C1 5 1 3 0 110.609 2.224 0.000 0.000 0.115
C1 C5 #12 H25 3 1 5 0 109.154 0.769 0.013 0.004 0.157
H25 C5 #12 C1 5 1 3 0 109.154 0.769 0.000 0.000 0.115
C1 C5 #12 H35 3 1 5 0 110.692 2.307 0.013 0.012 0.157
H35 C5 #12 C1 5 1 3 0 110.692 2.307 0.000 0.000 0.115
H15 C5 #12 H25 5 1 5 0 109.215 0.379 0.000 0.000 0.115
H25 C5 #12 H15 5 1 5 0 109.215 0.379 0.000 0.000 0.115
H15 C5 #12 H35 5 1 5 0 107.730 -1.106 0.000 0.000 0.115
H35 C5 #12 H15 5 1 5 0 107.730 -1.106 0.000 0.000 0.115
H25 C5 #12 H35 5 1 5 0 109.411 0.575 0.000 0.000 0.115
H35 C5 #12 H25 5 1 5 0 109.411 0.575 0.000 0.000 0.115
O1 C6 #13 N4 7 3 10 0 123.405 -3.747 0.000 0.000 0.771
N4 C6 #13 O1 10 3 7 0 123.405 -3.747 -0.007 0.022 0.353
O1 C6 #13 C4 7 3 22 0 121.745 -0.106 0.000 0.000 0.300
C4 C6 #13 O1 22 3 7 0 121.745 -0.106 0.011 -0.001 0.300
N4 C6 #13 C4 10 3 22 0 114.839 1.188 -0.007 -0.006 0.300
C4 C6 #13 N4 22 3 10 0 114.839 1.188 0.011 0.010 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5374
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C3 C4 #11 3 40 22 22 -57.654 -0.364 -0.005
C2 N1 C4 C3 #10 3 40 22 22 55.218 -0.334 -0.005
C3 N1 C4 C2 #9 22 40 22 3 -55.068 -0.332 -0.005
C6 N4 H14 H24 #17 3 10 28 28 12.938 -0.070 -0.019
C6 N4 H24 H14 #16 3 10 28 28 -13.198 -0.073 -0.019
H14 N4 H24 C6 #13 28 10 28 3 13.036 -0.071 -0.019
N2 C1 C2 C5 #12 9 3 3 1 -0.661 0.001 0.130
N2 C1 C5 C2 #9 9 3 1 3 0.721 0.001 0.130
C2 C1 C5 N2 #5 3 3 1 9 -0.656 0.001 0.130
N1 C2 N3 C1 #8 40 3 9 3 -2.687 0.021 0.130
N1 C2 C1 N3 #6 40 3 3 9 2.326 0.015 0.130
N3 C2 C1 N1 #4 9 3 3 40 -2.280 0.015 0.130
O1 C6 N4 C4 #11 7 3 10 22 -1.113 0.004 0.130
O1 C6 C4 N4 #7 7 3 22 10 1.092 0.003 0.130
N4 C6 C4 O1 #1 10 3 22 7 -1.024 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1793
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C6 #13 N4 #7 H14 7 3 10 28 0 -7.863 1.086 1.435 4.975 -0.454
O1 C6 #13 N4 #7 H24 7 3 10 28 0 -172.803 0.068 1.435 4.975 -0.454
O1 C6 #13 C4 #11 N1 7 3 22 40 0 125.572 0.656 0.000 0.400 0.400
O1 C6 #13 C4 #11 C3 7 3 22 22 0 58.483 0.291 0.000 0.400 0.400
O1 C6 #13 C4 #11 H4 7 3 22 5 0 -92.345 0.624 0.000 0.400 0.400
O2 N3 #6 C2 #9 N1 6 9 3 40 0 0.314 0.000 0.000 16.000 0.000
O2 N3 #6 C2 #9 C1 6 9 3 3 0 -176.741 0.052 0.000 16.000 0.000
O3 N2 #5 C1 #8 C2 6 9 3 3 0 -179.004 0.005 0.000 16.000 0.000
O3 N2 #5 C1 #8 C5 6 9 3 1 0 0.182 0.000 0.000 16.000 0.000
N1 C2 #9 C1 #8 N2 40 3 3 9 1 -41.553 0.264 0.000 0.600 0.000
N1 C2 #9 C1 #8 C5 40 3 3 1 1 139.187 0.256 0.000 0.600 0.000
N1 C3 #10 C4 #11 C6 40 22 22 3 0 102.672 0.191 0.000 0.000 0.236
N1 C3 #10 C4 #11 H4 40 22 22 5 0 -106.692 0.208 0.000 0.000 0.236
N1 C4 #11 C3 #10 H13 40 22 22 5 0 104.846 0.201 0.000 0.000 0.236
N1 C4 #11 C3 #10 H23 40 22 22 5 0 -101.297 0.184 0.000 0.000 0.236
N1 C4 #11 C6 #13 N4 40 22 3 10 0 -55.631 0.000 0.000 0.000 0.000
N2 C1 #8 C2 #9 N3 9 3 3 9 1 135.898 0.291 0.000 0.600 0.000
N2 C1 #8 C5 #12 H15 9 3 1 5 0 158.581 0.138 0.000 0.400 0.300
N2 C1 #8 C5 #12 H25 9 3 1 5 0 -81.232 0.474 0.000 0.400 0.300
N2 C1 #8 C5 #12 H35 9 3 1 5 0 39.251 0.240 0.000 0.400 0.300
N3 C2 #9 N1 #4 C3 9 3 40 22 0 54.882 2.609 0.000 3.900 0.000
N3 C2 #9 N1 #4 C4 9 3 40 22 0 127.652 2.445 0.000 3.900 0.000
N3 C2 #9 C1 #8 C5 9 3 3 1 1 -43.362 0.283 0.000 0.600 0.000
N4 C6 #13 C4 #11 C3 10 3 22 22 0 -122.721 0.000 0.000 0.000 0.000
N4 C6 #13 C4 #11 H4 10 3 22 5 0 86.452 0.000 0.000 0.000 0.000
C1 N2 #5 O3 #3 H3 3 9 6 21 0 173.075 0.052 0.000 3.600 0.000
C1 C2 #9 N1 #4 C3 3 3 40 22 2 -128.122 2.228 0.000 3.600 0.000
C1 C2 #9 N1 #4 C4 3 3 40 22 2 -55.352 2.436 0.000 3.600 0.000
C2 N1 #4 C3 #10 C4 3 40 22 22 0 107.563 0.267 0.000 0.000 0.297
C2 N1 #4 C3 #10 H13 3 40 22 5 0 -1.640 0.296 0.000 0.000 0.297
C2 N1 #4 C3 #10 H23 3 40 22 5 0 -141.520 0.212 0.000 0.000 0.297
C2 N1 #4 C4 #11 C3 3 40 22 22 0 -112.050 0.284 0.000 0.000 0.297
C2 N1 #4 C4 #11 C6 3 40 22 3 0 135.578 0.250 0.000 0.000 0.297
C2 N1 #4 C4 #11 H4 3 40 22 5 0 -6.072 0.290 0.000 0.000 0.297
C2 N3 #6 O2 #2 H2 3 9 6 21 0 173.624 0.044 0.000 3.600 0.000
C2 C1 #8 C5 #12 H15 3 3 1 5 2 -22.227 0.311 0.000 0.000 0.446
C2 C1 #8 C5 #12 H25 3 3 1 5 2 97.961 0.313 0.000 0.000 0.446
C2 C1 #8 C5 #12 H35 3 3 1 5 2 -141.557 0.318 0.000 0.000 0.446
C3 N1 #4 C4 #11 C6 22 40 22 3 0 -112.372 0.285 0.000 0.000 0.297
C3 N1 #4 C4 #11 H4 22 40 22 5 0 105.978 0.259 0.000 0.000 0.297
C4 N1 #4 C3 #10 H13 22 40 22 5 0 -109.203 0.274 0.000 0.000 0.297
C4 N1 #4 C3 #10 H23 22 40 22 5 0 110.917 0.281 0.000 0.000 0.297
C4 C6 #13 N4 #7 H14 22 3 10 28 0 173.364 0.080 0.000 6.000 0.000
C4 C6 #13 N4 #7 H24 22 3 10 28 0 8.423 0.129 0.000 6.000 0.000
C6 C4 #11 C3 #10 H13 3 22 22 5 0 -152.482 0.103 0.000 0.000 0.236
C6 C4 #11 C3 #10 H23 3 22 22 5 0 1.375 0.236 0.000 0.000 0.236
H13 C3 #10 C4 #11 H4 5 22 22 5 0 -1.845 0.235 0.000 0.000 0.236
H23 C3 #10 C4 #11 H4 5 22 22 5 0 152.011 0.106 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 19.8573
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.376 11.577 30.912 -19.336 27.103 15.696
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #4 O1 #1 3.464 -0.052 0.169 -0.221 15.673 3.717 0.070
N1 #4 O2 #2 2.707 1.732 2.885 -1.153 11.810 3.742 0.071
N1 #4 O3 #3 4.234 -0.049 0.014 -0.063 10.136 3.742 0.071
N2 #5 N1 #4 2.886 1.092 2.008 -0.915 16.883 3.841 0.072
N3 #6 N2 #5 3.443 -0.031 0.239 -0.269 18.765 3.789 0.072
N4 #7 O3 #3 3.981 -0.063 0.032 -0.095 22.211 3.742 0.071
N4 #7 N1 #4 2.936 1.033 1.926 -0.893 25.889 3.890 0.072
N4 #7 N2 #5 3.133 0.300 0.840 -0.540 42.817 3.841 0.072
C1 #8 O2 #2 3.644 -0.062 0.114 -0.176 -8.839 3.799 0.067
C1 #8 N4 #7 3.784 -0.065 0.115 -0.181 -26.951 3.938 0.070
C2 #9 O3 #3 3.666 -0.064 0.106 -0.169 -11.293 3.799 0.067
C2 #9 N4 #7 3.846 -0.068 0.094 -0.163 -34.093 3.938 0.070
C3 #10 O1 #1 3.127 0.200 0.647 -0.447 1.385 3.776 0.066
C3 #10 O2 #2 2.919 0.752 1.493 -0.741 1.169 3.799 0.067
C3 #10 N2 #5 4.223 -0.057 0.024 -0.081 1.236 3.892 0.069
C3 #10 N3 #6 3.140 0.353 0.909 -0.556 1.241 3.892 0.069
C3 #10 N4 #7 3.599 -0.036 0.215 -0.251 1.692 3.938 0.070
C3 #10 C1 #8 3.673 -0.042 0.188 -0.230 -0.807 3.984 0.068
C4 #11 O2 #2 3.890 -0.065 0.050 -0.115 -1.960 3.799 0.067
C4 #11 N2 #5 3.298 0.118 0.523 -0.405 -3.511 3.892 0.069
C4 #11 N3 #6 3.563 -0.037 0.209 -0.246 -2.440 3.892 0.069
C4 #11 C1 #8 3.024 0.899 1.707 -0.809 2.175 3.984 0.068
C5 #12 O2 #2 4.262 -0.047 0.014 -0.061 -1.583 3.771 0.068
C5 #12 O3 #3 2.687 1.972 3.185 -1.213 -1.871 3.771 0.068
C5 #12 N1 #4 3.726 -0.062 0.130 -0.193 -1.561 3.914 0.070
C5 #12 N3 #6 2.902 1.070 1.959 -0.889 -2.640 3.867 0.069
C5 #12 C4 #11 4.051 -0.066 0.051 -0.117 0.341 3.961 0.068
C6 #13 N2 #5 3.741 -0.065 0.114 -0.179 -28.311 3.892 0.069
C6 #13 C1 #8 3.952 -0.068 0.075 -0.143 20.334 3.984 0.068
C6 #13 C2 #9 3.631 -0.032 0.216 -0.248 21.312 3.984 0.068
H2 #14 C2 #9 3.008 -0.016 0.104 -0.120 16.290 3.299 0.033
H3 #15 C1 #8 3.008 -0.016 0.104 -0.120 12.674 3.299 0.033
H14 #16 O1 #1 2.524 -0.018 0.012 -0.031 -20.406 2.443 0.019
H14 #16 C4 #11 3.319 -0.033 0.030 -0.063 1.887 3.299 0.033
H24 #17 N1 #4 2.671 -0.017 0.012 -0.029 -17.522 2.602 0.017
H24 #17 N2 #5 2.199 0.020 0.115 -0.095 -28.030 2.561 0.018
H24 #17 C1 #8 3.019 -0.017 0.099 -0.117 15.574 3.299 0.033
H24 #17 C2 #9 3.285 -0.033 0.035 -0.067 18.421 3.299 0.033
H24 #17 C4 #11 2.546 0.344 0.695 -0.351 2.449 3.299 0.033
H13 #18 O2 #2 2.615 0.278 0.614 -0.335 -4.200 3.325 0.035
H13 #18 N3 #6 2.947 0.058 0.245 -0.187 -5.683 3.489 0.031
H13 #18 C1 #8 3.894 -0.024 0.011 -0.035 3.275 3.633 0.027
H13 #18 C2 #9 2.646 0.619 1.045 -0.427 4.619 3.633 0.027
H13 #18 C6 #13 3.525 -0.027 0.040 -0.067 4.388 3.633 0.027
H23 #19 O1 #1 3.045 -0.025 0.092 -0.117 -6.115 3.280 0.036
H23 #19 O2 #2 3.385 -0.035 0.028 -0.063 -3.258 3.325 0.035
H23 #19 N4 #7 3.836 -0.025 0.011 -0.037 -6.837 3.563 0.030
H23 #19 C2 #9 3.313 -0.013 0.087 -0.100 3.703 3.633 0.027
H23 #19 C6 #13 2.819 0.266 0.550 -0.284 5.469 3.633 0.027
H4 #20 O1 #1 2.971 -0.013 0.125 -0.138 -4.700 3.280 0.036
H4 #20 N2 #5 3.290 -0.026 0.065 -0.091 -5.100 3.489 0.031
H4 #20 N3 #6 3.672 -0.028 0.016 -0.045 -4.577 3.489 0.031
H4 #20 N4 #7 2.946 0.094 0.298 -0.204 -6.650 3.563 0.030
H4 #20 C1 #8 2.835 0.244 0.518 -0.274 4.477 3.633 0.027
H4 #20 C2 #9 2.621 0.693 1.147 -0.454 4.663 3.633 0.027
H4 #20 C5 #12 3.507 -0.027 0.039 -0.066 0.569 3.599 0.028
H4 #20 H13 #18 2.514 0.038 0.166 -0.128 0.972 2.970 0.022
H4 #20 H23 #19 3.131 -0.020 0.011 -0.031 0.783 2.970 0.022
H15 #21 N1 #4 3.763 -0.027 0.015 -0.042 0.000 3.563 0.030
H15 #21 N2 #5 3.349 -0.029 0.052 -0.081 0.000 3.489 0.031
H15 #21 N3 #6 2.701 0.312 0.639 -0.327 0.000 3.489 0.031
H15 #21 C2 #9 2.642 0.629 1.059 -0.430 0.000 3.633 0.027
H25 #22 O3 #3 2.963 -0.002 0.148 -0.150 0.000 3.325 0.035
H25 #22 N2 #5 2.957 0.053 0.236 -0.183 0.000 3.489 0.031
H25 #22 N3 #6 3.127 -0.005 0.122 -0.127 0.000 3.489 0.031
H25 #22 C2 #9 3.139 0.024 0.166 -0.142 0.000 3.633 0.027
H35 #23 O3 #3 2.459 0.658 1.156 -0.498 0.000 3.325 0.035
H35 #23 N2 #5 2.743 0.246 0.543 -0.297 0.000 3.489 0.031
H35 #23 C2 #9 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL 981051408
New Structure Name/Conformational Index: CUDNEU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI O1 #2 OR O2 #3 OR C1 #4 CR
C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR
C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR
C10 #13 CR H1 #14 HOR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC
H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC
H52 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC
H72 #29 HC H81 #30 HC H82 #31 HC H91 #32 HC
H101 #33 HC H102 #34 HC H103 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 O1 #2 6 O2 #3 6 C1 #4 1
C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1
C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1
C10 #13 1 H1 #14 21 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5
H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5
H52 #25 5 H61 #26 5 H62 #27 5 H71 #28 5
H72 #29 5 H81 #30 5 H82 #31 5 H91 #32 5
H101 #33 5 H102 #34 5 H103 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 H1 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000
H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000
H101 #33 0.000 H102 #34 0.000 H103 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.322 O1 #2 -0.560 O2 #3 -0.680 C1 #4 -0.081
C2 #5 -0.081 C3 #6 -0.081 C4 #7 0.200 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.280
C10 #13 0.280 H1 #14 0.400 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000
H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000
H101 #33 0.000 H102 #34 0.000 H103 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.57413
Bond Stretching 13.26969
Angle Bending 9.53206
Out-of-Plane Bending 0.00000
Stretch-Bend -11.34632
Bond Torsion
Rotatable Bonds 2.24577
Ring Bonds -1.18797
Total Torsion 1.05780
Nonbonded
vdW Repulsion 46.39192
vdW Attraction -32.31146
Net vdW 14.08047
Electrostatic 19.98043
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 C1 #4 19 1 0 1.875 1.830 0.045 0.379 2.866
SI1 #1 C2 #5 19 1 0 1.878 1.830 0.048 0.431 2.866
SI1 #1 C3 #6 19 1 0 1.875 1.830 0.045 0.382 2.866
SI1 #1 C4 #7 19 1 0 2.097 1.830 0.267 9.288 2.866
O1 #2 C4 #7 6 1 0 1.455 1.418 0.037 0.463 5.047
O1 #2 C10 #13 6 1 0 1.418 1.418 0.000 0.000 5.047
O2 #3 C9 #12 6 1 0 1.431 1.418 0.013 0.056 5.047
O2 #3 H1 #14 6 21 0 0.973 0.972 0.001 0.001 7.794
C1 #4 H11 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #4 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #4 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #5 H21 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H31 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H32 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #6 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #7 C5 #8 1 1 0 1.560 1.508 0.052 0.746 4.258
C4 #7 C9 #12 1 1 0 1.564 1.508 0.056 0.848 4.258
C5 #8 C6 #9 1 1 0 1.532 1.508 0.024 0.168 4.258
C5 #8 H51 #24 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #8 H52 #25 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #9 C7 #10 1 1 0 1.526 1.508 0.018 0.093 4.258
C6 #9 H61 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #9 H62 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #10 C8 #11 1 1 0 1.529 1.508 0.021 0.134 4.258
C7 #10 H71 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H72 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #11 C9 #12 1 1 0 1.537 1.508 0.029 0.237 4.258
C8 #11 H81 #30 1 5 0 1.097 1.093 0.004 0.004 4.766
C8 #11 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H91 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #13 H101 #33 1 5 0 1.090 1.093 -0.003 0.002 4.766
C10 #13 H102 #34 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #13 H103 #35 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 13.2697
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 SI1 #1 C2 1 19 1 0 111.149 113.339 -2.190 0.066 0.616
C1 SI1 #1 C3 1 19 1 0 110.349 113.339 -2.990 0.123 0.616
C1 SI1 #1 C4 1 19 1 0 108.684 113.339 -4.655 0.302 0.616
C2 SI1 #1 C3 1 19 1 0 110.253 113.339 -3.086 0.131 0.616
C2 SI1 #1 C4 1 19 1 0 106.765 113.339 -6.574 0.610 0.616
C3 SI1 #1 C4 1 19 1 0 109.551 113.339 -3.788 0.199 0.616
C4 O1 #2 C10 1 6 1 0 117.724 106.926 10.798 2.829 1.197
C9 O2 #3 H1 1 6 21 0 107.646 106.503 1.143 0.023 0.793
SI1 C1 #4 H11 19 1 5 0 110.260 113.195 -2.935 0.087 0.450
SI1 C1 #4 H12 19 1 5 0 110.835 113.195 -2.360 0.056 0.450
SI1 C1 #4 H13 19 1 5 0 111.606 113.195 -1.589 0.025 0.450
H11 C1 #4 H12 5 1 5 0 107.911 108.836 -0.925 0.010 0.516
H11 C1 #4 H13 5 1 5 0 107.876 108.836 -0.960 0.010 0.516
H12 C1 #4 H13 5 1 5 0 108.222 108.836 -0.614 0.004 0.516
SI1 C2 #5 H21 19 1 5 0 110.930 113.195 -2.265 0.051 0.450
SI1 C2 #5 H22 19 1 5 0 110.604 113.195 -2.591 0.067 0.450
SI1 C2 #5 H23 19 1 5 0 110.494 113.195 -2.701 0.073 0.450
H21 C2 #5 H22 5 1 5 0 108.291 108.836 -0.545 0.003 0.516
H21 C2 #5 H23 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H22 C2 #5 H23 5 1 5 0 108.249 108.836 -0.587 0.004 0.516
SI1 C3 #6 H31 19 1 5 0 110.304 113.195 -2.891 0.084 0.450
SI1 C3 #6 H32 19 1 5 0 111.158 113.195 -2.037 0.042 0.450
SI1 C3 #6 H33 19 1 5 0 111.006 113.195 -2.189 0.048 0.450
H31 C3 #6 H32 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
H31 C3 #6 H33 5 1 5 0 107.866 108.836 -0.970 0.011 0.516
H32 C3 #6 H33 5 1 5 0 108.401 108.836 -0.435 0.002 0.516
SI1 C4 #7 O1 19 1 6 0 111.819 117.214 -5.395 0.600 0.906
SI1 C4 #7 C5 19 1 1 0 106.988 115.436 -8.448 1.251 0.755
SI1 C4 #7 C9 19 1 1 0 110.788 115.436 -4.648 0.369 0.755
O1 C4 #7 C5 6 1 1 0 104.666 108.133 -3.467 0.268 0.992
O1 C4 #7 C9 6 1 1 0 113.176 108.133 5.043 0.533 0.992
C5 C4 #7 C9 1 1 1 0 109.002 109.608 -0.606 0.007 0.851
C4 C5 #8 C6 1 1 1 0 111.675 109.608 2.067 0.079 0.851
C4 C5 #8 H51 1 1 5 0 111.109 110.549 0.560 0.004 0.636
C4 C5 #8 H52 1 1 5 0 110.189 110.549 -0.360 0.002 0.636
C6 C5 #8 H51 1 1 5 0 108.349 110.549 -2.200 0.069 0.636
C6 C5 #8 H52 1 1 5 0 108.105 110.549 -2.444 0.085 0.636
H51 C5 #8 H52 5 1 5 0 107.258 108.836 -1.578 0.028 0.516
C5 C6 #9 C7 1 1 1 0 111.891 109.608 2.283 0.096 0.851
C5 C6 #9 H61 1 1 5 0 109.425 110.549 -1.124 0.018 0.636
C5 C6 #9 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
C7 C6 #9 H61 1 1 5 0 109.474 110.549 -1.075 0.016 0.636
C7 C6 #9 H62 1 1 5 0 109.460 110.549 -1.089 0.017 0.636
H61 C6 #9 H62 5 1 5 0 106.609 108.836 -2.227 0.057 0.516
C6 C7 #10 C8 1 1 1 0 112.056 109.608 2.448 0.110 0.851
C6 C7 #10 H71 1 1 5 0 109.551 110.549 -0.998 0.014 0.636
C6 C7 #10 H72 1 1 5 0 109.320 110.549 -1.229 0.021 0.636
C8 C7 #10 H71 1 1 5 0 109.513 110.549 -1.036 0.015 0.636
C8 C7 #10 H72 1 1 5 0 109.602 110.549 -0.947 0.013 0.636
H71 C7 #10 H72 5 1 5 0 106.650 108.836 -2.186 0.055 0.516
C7 C8 #11 C9 1 1 1 0 111.955 109.608 2.347 0.101 0.851
C7 C8 #11 H81 1 1 5 0 108.372 110.549 -2.177 0.067 0.636
C7 C8 #11 H82 1 1 5 0 109.265 110.549 -1.284 0.023 0.636
C9 C8 #11 H81 1 1 5 0 109.822 110.549 -0.727 0.007 0.636
C9 C8 #11 H82 1 1 5 0 110.220 110.549 -0.329 0.002 0.636
H81 C8 #11 H82 5 1 5 0 107.066 108.836 -1.770 0.036 0.516
O2 C9 #12 C4 6 1 1 0 110.987 108.133 2.854 0.174 0.992
O2 C9 #12 C8 6 1 1 0 108.183 108.133 0.050 0.000 0.992
O2 C9 #12 H91 6 1 5 0 106.915 108.577 -1.662 0.048 0.781
C4 C9 #12 C8 1 1 1 0 110.852 109.608 1.244 0.029 0.851
C4 C9 #12 H91 1 1 5 0 110.755 110.549 0.206 0.001 0.636
C8 C9 #12 H91 1 1 5 0 109.023 110.549 -1.526 0.033 0.636
O1 C10 #13 H101 6 1 5 0 111.746 108.577 3.169 0.168 0.781
O1 C10 #13 H102 6 1 5 0 107.681 108.577 -0.896 0.014 0.781
O1 C10 #13 H103 6 1 5 0 111.636 108.577 3.059 0.157 0.781
H101 C10 #13 H102 5 1 5 0 107.607 108.836 -1.229 0.017 0.516
H101 C10 #13 H103 5 1 5 0 110.449 108.836 1.613 0.029 0.516
H102 C10 #13 H103 5 1 5 0 107.504 108.836 -1.332 0.020 0.516
TOTAL ANGLE STRAIN ENERGY = 9.5321
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 SI1 #1 C2 1 19 1 0 111.149 -2.190 0.045 -0.074 0.300
C2 SI1 #1 C1 1 19 1 0 111.149 -2.190 0.048 -0.079 0.300
C1 SI1 #1 C3 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300
C3 SI1 #1 C1 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300
C1 SI1 #1 C4 1 19 1 0 108.684 -4.655 0.045 -0.157 0.300
C4 SI1 #1 C1 1 19 1 0 108.684 -4.655 0.267 -0.936 0.300
C2 SI1 #1 C3 1 19 1 0 110.253 -3.086 0.048 -0.112 0.300
C3 SI1 #1 C2 1 19 1 0 110.253 -3.086 0.045 -0.105 0.300
C2 SI1 #1 C4 1 19 1 0 106.765 -6.574 0.048 -0.238 0.300
C4 SI1 #1 C2 1 19 1 0 106.765 -6.574 0.267 -1.322 0.300
C3 SI1 #1 C4 1 19 1 0 109.551 -3.788 0.045 -0.128 0.300
C4 SI1 #1 C3 1 19 1 0 109.551 -3.788 0.267 -0.762 0.300
C4 O1 #2 C10 1 6 1 0 117.724 10.798 0.037 0.310 0.309
C10 O1 #2 C4 1 6 1 0 117.724 10.798 0.000 0.003 0.309
C9 O2 #3 H1 1 6 21 0 107.646 1.143 0.013 0.009 0.256
H1 O2 #3 C9 21 6 1 0 107.646 1.143 0.001 0.000 0.143
SI1 C1 #4 H11 19 1 5 0 110.260 -2.935 0.045 -0.116 0.350
H11 C1 #4 SI1 5 1 19 0 110.260 -2.935 0.001 0.000 0.050
SI1 C1 #4 H12 19 1 5 0 110.835 -2.360 0.045 -0.093 0.350
H12 C1 #4 SI1 5 1 19 0 110.835 -2.360 0.001 0.000 0.050
SI1 C1 #4 H13 19 1 5 0 111.606 -1.589 0.045 -0.063 0.350
H13 C1 #4 SI1 5 1 19 0 111.606 -1.589 0.000 0.000 0.050
H11 C1 #4 H12 5 1 5 0 107.911 -0.925 0.001 0.000 0.115
H12 C1 #4 H11 5 1 5 0 107.911 -0.925 0.001 0.000 0.115
H11 C1 #4 H13 5 1 5 0 107.876 -0.960 0.001 0.000 0.115
H13 C1 #4 H11 5 1 5 0 107.876 -0.960 0.000 0.000 0.115
H12 C1 #4 H13 5 1 5 0 108.222 -0.614 0.001 0.000 0.115
H13 C1 #4 H12 5 1 5 0 108.222 -0.614 0.000 0.000 0.115
SI1 C2 #5 H21 19 1 5 0 110.930 -2.265 0.048 -0.095 0.350
H21 C2 #5 SI1 5 1 19 0 110.930 -2.265 0.001 0.000 0.050
SI1 C2 #5 H22 19 1 5 0 110.604 -2.591 0.048 -0.109 0.350
H22 C2 #5 SI1 5 1 19 0 110.604 -2.591 0.001 0.000 0.050
SI1 C2 #5 H23 19 1 5 0 110.494 -2.701 0.048 -0.114 0.350
H23 C2 #5 SI1 5 1 19 0 110.494 -2.701 0.001 0.000 0.050
H21 C2 #5 H22 5 1 5 0 108.291 -0.545 0.001 0.000 0.115
H22 C2 #5 H21 5 1 5 0 108.291 -0.545 0.001 0.000 0.115
H21 C2 #5 H23 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H23 C2 #5 H21 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H22 C2 #5 H23 5 1 5 0 108.249 -0.587 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 108.249 -0.587 0.001 0.000 0.115
SI1 C3 #6 H31 19 1 5 0 110.304 -2.891 0.045 -0.114 0.350
H31 C3 #6 SI1 5 1 19 0 110.304 -2.891 0.001 0.000 0.050
SI1 C3 #6 H32 19 1 5 0 111.158 -2.037 0.045 -0.081 0.350
H32 C3 #6 SI1 5 1 19 0 111.158 -2.037 0.000 0.000 0.050
SI1 C3 #6 H33 19 1 5 0 111.006 -2.189 0.045 -0.087 0.350
H33 C3 #6 SI1 5 1 19 0 111.006 -2.189 0.001 0.000 0.050
H31 C3 #6 H32 5 1 5 0 107.987 -0.849 0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 107.987 -0.849 0.000 0.000 0.115
H31 C3 #6 H33 5 1 5 0 107.866 -0.970 0.001 0.000 0.115
H33 C3 #6 H31 5 1 5 0 107.866 -0.970 0.001 0.000 0.115
H32 C3 #6 H33 5 1 5 0 108.401 -0.435 0.000 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.401 -0.435 0.001 0.000 0.115
SI1 C4 #7 O1 19 1 6 0 111.819 -5.395 0.267 -1.808 0.500
O1 C4 #7 SI1 6 1 19 0 111.819 -5.395 0.037 -0.151 0.300
SI1 C4 #7 C5 19 1 1 0 106.988 -8.448 0.267 -2.831 0.500
C5 C4 #7 SI1 1 1 19 0 106.988 -8.448 0.052 -0.331 0.300
SI1 C4 #7 C9 19 1 1 0 110.788 -4.648 0.267 -1.558 0.500
C9 C4 #7 SI1 1 1 19 0 110.788 -4.648 0.056 -0.195 0.300
O1 C4 #7 C5 6 1 1 0 104.666 -3.467 0.037 -0.134 0.417
C5 C4 #7 O1 1 1 6 0 104.666 -3.467 0.052 -0.078 0.173
O1 C4 #7 C9 6 1 1 0 113.176 5.043 0.037 0.196 0.417
C9 C4 #7 O1 1 1 6 0 113.176 5.043 0.056 0.122 0.173
C5 C4 #7 C9 1 1 1 0 109.002 -0.606 0.052 -0.016 0.206
C9 C4 #7 C5 1 1 1 0 109.002 -0.606 0.056 -0.017 0.206
C4 C5 #8 C6 1 1 1 0 111.675 2.067 0.052 0.056 0.206
C6 C5 #8 C4 1 1 1 0 111.675 2.067 0.024 0.026 0.206
C4 C5 #8 H51 1 1 5 0 111.109 0.560 0.052 0.017 0.227
H51 C5 #8 C4 5 1 1 0 111.109 0.560 0.004 0.000 0.070
C4 C5 #8 H52 1 1 5 0 110.189 -0.360 0.052 -0.011 0.227
H52 C5 #8 C4 5 1 1 0 110.189 -0.360 0.005 0.000 0.070
C6 C5 #8 H51 1 1 5 0 108.349 -2.200 0.024 -0.030 0.227
H51 C5 #8 C6 5 1 1 0 108.349 -2.200 0.004 -0.001 0.070
C6 C5 #8 H52 1 1 5 0 108.105 -2.444 0.024 -0.033 0.227
H52 C5 #8 C6 5 1 1 0 108.105 -2.444 0.005 -0.002 0.070
H51 C5 #8 H52 5 1 5 0 107.258 -1.578 0.004 -0.002 0.115
H52 C5 #8 H51 5 1 5 0 107.258 -1.578 0.005 -0.002 0.115
C5 C6 #9 C7 1 1 1 0 111.891 2.283 0.024 0.028 0.206
C7 C6 #9 C5 1 1 1 0 111.891 2.283 0.018 0.021 0.206
C5 C6 #9 H61 1 1 5 0 109.425 -1.124 0.024 -0.015 0.227
H61 C6 #9 C5 5 1 1 0 109.425 -1.124 0.003 -0.001 0.070
C5 C6 #9 H62 1 1 5 0 109.839 -0.710 0.024 -0.010 0.227
H62 C6 #9 C5 5 1 1 0 109.839 -0.710 0.004 0.000 0.070
C7 C6 #9 H61 1 1 5 0 109.474 -1.075 0.018 -0.011 0.227
H61 C6 #9 C7 5 1 1 0 109.474 -1.075 0.003 -0.001 0.070
C7 C6 #9 H62 1 1 5 0 109.460 -1.089 0.018 -0.011 0.227
H62 C6 #9 C7 5 1 1 0 109.460 -1.089 0.004 -0.001 0.070
H61 C6 #9 H62 5 1 5 0 106.609 -2.227 0.003 -0.002 0.115
H62 C6 #9 H61 5 1 5 0 106.609 -2.227 0.004 -0.002 0.115
C6 C7 #10 C8 1 1 1 0 112.056 2.448 0.018 0.023 0.206
C8 C7 #10 C6 1 1 1 0 112.056 2.448 0.021 0.027 0.206
C6 C7 #10 H71 1 1 5 0 109.551 -0.998 0.018 -0.010 0.227
H71 C7 #10 C6 5 1 1 0 109.551 -0.998 0.003 -0.001 0.070
C6 C7 #10 H72 1 1 5 0 109.320 -1.229 0.018 -0.012 0.227
H72 C7 #10 C6 5 1 1 0 109.320 -1.229 0.004 -0.001 0.070
C8 C7 #10 H71 1 1 5 0 109.513 -1.036 0.021 -0.013 0.227
H71 C7 #10 C8 5 1 1 0 109.513 -1.036 0.003 -0.001 0.070
C8 C7 #10 H72 1 1 5 0 109.602 -0.947 0.021 -0.012 0.227
H72 C7 #10 C8 5 1 1 0 109.602 -0.947 0.004 -0.001 0.070
H71 C7 #10 H72 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115
H72 C7 #10 H71 5 1 5 0 106.650 -2.186 0.004 -0.002 0.115
C7 C8 #11 C9 1 1 1 0 111.955 2.347 0.021 0.026 0.206
C9 C8 #11 C7 1 1 1 0 111.955 2.347 0.029 0.035 0.206
C7 C8 #11 H81 1 1 5 0 108.372 -2.177 0.021 -0.027 0.227
H81 C8 #11 C7 5 1 1 0 108.372 -2.177 0.004 -0.001 0.070
C7 C8 #11 H82 1 1 5 0 109.265 -1.284 0.021 -0.016 0.227
H82 C8 #11 C7 5 1 1 0 109.265 -1.284 0.003 -0.001 0.070
C9 C8 #11 H81 1 1 5 0 109.822 -0.727 0.029 -0.012 0.227
H81 C8 #11 C9 5 1 1 0 109.822 -0.727 0.004 0.000 0.070
C9 C8 #11 H82 1 1 5 0 110.220 -0.329 0.029 -0.005 0.227
H82 C8 #11 C9 5 1 1 0 110.220 -0.329 0.003 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.066 -1.770 0.004 -0.002 0.115
H82 C8 #11 H81 5 1 5 0 107.066 -1.770 0.003 -0.001 0.115
O2 C9 #12 C4 6 1 1 0 110.987 2.854 0.013 0.038 0.417
C4 C9 #12 O2 1 1 6 0 110.987 2.854 0.056 0.069 0.173
O2 C9 #12 C8 6 1 1 0 108.183 0.050 0.013 0.001 0.417
C8 C9 #12 O2 1 1 6 0 108.183 0.050 0.029 0.001 0.173
O2 C9 #12 H91 6 1 5 0 106.915 -1.662 0.013 -0.023 0.436
H91 C9 #12 O2 5 1 6 0 106.915 -1.662 0.002 0.000 0.013
C4 C9 #12 C8 1 1 1 0 110.852 1.244 0.056 0.036 0.206
C8 C9 #12 C4 1 1 1 0 110.852 1.244 0.029 0.018 0.206
C4 C9 #12 H91 1 1 5 0 110.755 0.206 0.056 0.007 0.227
H91 C9 #12 C4 5 1 1 0 110.755 0.206 0.002 0.000 0.070
C8 C9 #12 H91 1 1 5 0 109.023 -1.526 0.029 -0.025 0.227
H91 C9 #12 C8 5 1 1 0 109.023 -1.526 0.002 -0.001 0.070
O1 C10 #13 H101 6 1 5 0 111.746 3.169 0.000 0.001 0.436
H101 C10 #13 O1 5 1 6 0 111.746 3.169 -0.003 0.000 0.013
O1 C10 #13 H102 6 1 5 0 107.681 -0.896 0.000 0.000 0.436
H102 C10 #13 O1 5 1 6 0 107.681 -0.896 0.001 0.000 0.013
O1 C10 #13 H103 6 1 5 0 111.636 3.059 0.000 0.001 0.436
H103 C10 #13 O1 5 1 6 0 111.636 3.059 -0.001 0.000 0.013
H101 C10 #13 H102 5 1 5 0 107.607 -1.229 -0.003 0.001 0.115
H102 C10 #13 H101 5 1 5 0 107.607 -1.229 0.001 0.000 0.115
H101 C10 #13 H103 5 1 5 0 110.449 1.613 -0.003 -0.001 0.115
H103 C10 #13 H101 5 1 5 0 110.449 1.613 -0.001 0.000 0.115
H102 C10 #13 H103 5 1 5 0 107.504 -1.332 0.001 0.000 0.115
H103 C10 #13 H102 5 1 5 0 107.504 -1.332 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -11.3463
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C4 #7 O1 #2 C10 19 1 6 1 0 -72.239 0.020 0.000 0.000 0.200
SI1 C4 #7 C5 #8 C6 19 1 1 1 0 176.331 0.003 0.000 0.000 0.300
SI1 C4 #7 C5 #8 H51 19 1 1 5 0 55.230 0.005 0.000 0.000 0.300
SI1 C4 #7 C5 #8 H52 19 1 1 5 0 -63.508 0.003 0.000 0.000 0.300
SI1 C4 #7 C9 #12 O2 19 1 1 6 0 -53.839 0.008 0.000 0.000 0.300
SI1 C4 #7 C9 #12 C8 19 1 1 1 0 -174.088 0.007 0.000 0.000 0.300
SI1 C4 #7 C9 #12 H91 19 1 1 5 0 64.757 0.005 0.000 0.000 0.300
O1 C4 #7 SI1 #1 C1 6 1 19 1 0 87.465 0.065 0.000 0.000 0.150
O1 C4 #7 SI1 #1 C2 6 1 19 1 0 -32.513 0.065 0.000 0.000 0.150
O1 C4 #7 SI1 #1 C3 6 1 19 1 0 -151.896 0.068 0.000 0.000 0.150
O1 C4 #7 C5 #8 C6 6 1 1 1 0 -64.875 0.958 -0.688 1.757 0.477
O1 C4 #7 C5 #8 H51 6 1 1 5 0 174.024 0.017 -0.654 1.072 0.279
O1 C4 #7 C5 #8 H52 6 1 1 5 0 55.287 0.215 -0.654 1.072 0.279
O1 C4 #7 C9 #12 O2 6 1 1 6 0 179.652 0.000 0.408 1.397 0.961
O1 C4 #7 C9 #12 C8 6 1 1 1 0 59.402 0.783 -0.688 1.757 0.477
O1 C4 #7 C9 #12 H91 6 1 1 5 0 -61.753 0.351 -0.654 1.072 0.279
O2 C9 #12 C4 #7 C5 6 1 1 1 0 63.630 0.918 -0.688 1.757 0.477
O2 C9 #12 C8 #11 C7 6 1 1 1 0 -65.762 0.986 -0.688 1.757 0.477
O2 C9 #12 C8 #11 H81 6 1 1 5 0 54.672 0.203 -0.654 1.072 0.279
O2 C9 #12 C8 #11 H82 6 1 1 5 0 172.396 0.027 -0.654 1.072 0.279
C1 SI1 #1 C2 #5 H21 1 19 1 5 0 -56.863 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #5 H22 1 19 1 5 0 -177.046 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #5 H23 1 19 1 5 0 63.108 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H31 1 19 1 5 0 -57.927 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H32 1 19 1 5 0 61.826 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #6 H33 1 19 1 5 0 -177.430 0.001 0.000 0.000 0.150
C1 SI1 #1 C4 #7 C5 1 19 1 1 0 -158.489 0.043 0.000 0.000 0.150
C1 SI1 #1 C4 #7 C9 1 19 1 1 0 -39.794 0.038 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H11 1 19 1 5 0 -62.376 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H12 1 19 1 5 0 178.203 0.000 0.000 0.000 0.150
C2 SI1 #1 C1 #4 H13 1 19 1 5 0 57.500 0.001 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H31 1 19 1 5 0 65.237 0.003 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H32 1 19 1 5 0 -175.011 0.003 0.000 0.000 0.150
C2 SI1 #1 C3 #6 H33 1 19 1 5 0 -54.267 0.003 0.000 0.000 0.150
C2 SI1 #1 C4 #7 C5 1 19 1 1 0 81.534 0.043 0.000 0.000 0.150
C2 SI1 #1 C4 #7 C9 1 19 1 1 0 -159.771 0.038 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H11 1 19 1 5 0 60.264 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H12 1 19 1 5 0 -59.157 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #4 H13 1 19 1 5 0 -179.860 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H21 1 19 1 5 0 -179.558 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H22 1 19 1 5 0 60.259 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #5 H23 1 19 1 5 0 -59.587 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #7 C5 1 19 1 1 0 -37.849 0.045 0.000 0.000 0.150
C3 SI1 #1 C4 #7 C9 1 19 1 1 0 80.845 0.040 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H11 1 19 1 5 0 -179.590 0.000 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H12 1 19 1 5 0 60.989 0.000 0.000 0.000 0.150
C4 SI1 #1 C1 #4 H13 1 19 1 5 0 -59.714 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H21 1 19 1 5 0 61.515 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H22 1 19 1 5 0 -58.669 0.000 0.000 0.000 0.150
C4 SI1 #1 C2 #5 H23 1 19 1 5 0 -178.514 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H31 1 19 1 5 0 -177.549 0.001 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H32 1 19 1 5 0 -57.797 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #6 H33 1 19 1 5 0 62.947 0.001 0.000 0.000 0.150
C4 O1 #2 C10 #13 H101 1 6 1 5 0 60.638 0.668 0.571 0.319 0.570
C4 O1 #2 C10 #13 H102 1 6 1 5 0 178.606 0.001 0.571 0.319 0.570
C4 O1 #2 C10 #13 H103 1 6 1 5 0 -63.616 0.673 0.571 0.319 0.570
C4 C5 #8 C6 #9 C7 1 1 1 1 0 -55.375 0.547 0.103 0.681 0.332
C4 C5 #8 C6 #9 H61 1 1 1 5 0 -176.887 0.000 0.639 -0.630 0.264
C4 C5 #8 C6 #9 H62 1 1 1 5 0 66.405 -0.074 0.639 -0.630 0.264
C4 C9 #12 O2 #3 H1 1 1 6 21 0 -177.013 0.002 0.000 0.270 0.237
C4 C9 #12 C8 #11 C7 1 1 1 1 0 56.144 0.553 0.103 0.681 0.332
C4 C9 #12 C8 #11 H81 1 1 1 5 0 176.578 0.000 0.639 -0.630 0.264
C4 C9 #12 C8 #11 H82 1 1 1 5 0 -65.699 -0.066 0.639 -0.630 0.264
C5 C4 #7 O1 #2 C10 1 1 6 1 0 172.287 0.041 -0.681 0.755 0.755
C5 C4 #7 C9 #12 C8 1 1 1 1 0 -56.620 0.557 0.103 0.681 0.332
C5 C4 #7 C9 #12 H91 1 1 1 5 0 -177.775 0.000 0.639 -0.630 0.264
C5 C6 #9 C7 #10 C8 1 1 1 1 0 53.409 0.531 0.103 0.681 0.332
C5 C6 #9 C7 #10 H71 1 1 1 5 0 175.167 0.001 0.639 -0.630 0.264
C5 C6 #9 C7 #10 H72 1 1 1 5 0 -68.300 -0.094 0.639 -0.630 0.264
C6 C5 #8 C4 #7 C9 1 1 1 1 0 56.483 0.556 0.103 0.681 0.332
C6 C7 #10 C8 #11 C9 1 1 1 1 0 -54.062 0.536 0.103 0.681 0.332
C6 C7 #10 C8 #11 H81 1 1 1 5 0 -175.336 0.001 0.639 -0.630 0.264
C6 C7 #10 C8 #11 H82 1 1 1 5 0 68.326 -0.094 0.639 -0.630 0.264
C7 C6 #9 C5 #8 H51 1 1 1 5 0 67.317 -0.084 0.639 -0.630 0.264
C7 C6 #9 C5 #8 H52 1 1 1 5 0 -176.752 0.000 0.639 -0.630 0.264
C7 C8 #11 C9 #12 H91 1 1 1 5 0 178.314 0.000 0.639 -0.630 0.264
C8 C7 #10 C6 #9 H61 1 1 1 5 0 174.893 0.001 0.639 -0.630 0.264
C8 C7 #10 C6 #9 H62 1 1 1 5 0 -68.588 -0.097 0.639 -0.630 0.264
C8 C9 #12 O2 #3 H1 1 1 6 21 0 -55.190 0.186 0.000 0.270 0.237
C9 C4 #7 O1 #2 C10 1 1 6 1 0 53.722 -0.031 -0.681 0.755 0.755
C9 C4 #7 C5 #8 H51 1 1 1 5 0 -64.618 -0.054 0.639 -0.630 0.264
C9 C4 #7 C5 #8 H52 1 1 1 5 0 176.644 0.000 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H71 1 1 1 5 0 -175.842 0.001 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H72 1 1 1 5 0 67.486 -0.086 0.639 -0.630 0.264
H1 O2 #3 C9 #12 H91 21 6 1 5 0 62.099 0.223 0.596 -0.276 0.346
H51 C5 #8 C6 #9 H61 5 1 1 5 0 -54.195 -0.679 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H62 5 1 1 5 0 -170.903 -0.015 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H61 5 1 1 5 0 61.736 -0.865 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H62 5 1 1 5 0 -54.972 -0.700 0.284 -1.386 0.314
H61 C6 #9 C7 #10 H71 5 1 1 5 0 -63.349 -0.899 0.284 -1.386 0.314
H61 C6 #9 C7 #10 H72 5 1 1 5 0 53.183 -0.651 0.284 -1.386 0.314
H62 C6 #9 C7 #10 H71 5 1 1 5 0 53.170 -0.651 0.284 -1.386 0.314
H62 C6 #9 C7 #10 H72 5 1 1 5 0 169.703 -0.020 0.284 -1.386 0.314
H71 C7 #10 C8 #11 H81 5 1 1 5 0 62.884 -0.890 0.284 -1.386 0.314
H71 C7 #10 C8 #11 H82 5 1 1 5 0 -53.454 -0.659 0.284 -1.386 0.314
H72 C7 #10 C8 #11 H81 5 1 1 5 0 -53.788 -0.668 0.284 -1.386 0.314
H72 C7 #10 C8 #11 H82 5 1 1 5 0 -170.126 -0.018 0.284 -1.386 0.314
H81 C8 #11 C9 #12 H91 5 1 1 5 0 -61.252 -0.855 0.284 -1.386 0.314
H82 C8 #11 C9 #12 H91 5 1 1 5 0 56.472 -0.740 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 1.0578
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.307 14.080 46.392 -32.311 19.980 2.246
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 SI1 #1 3.239 1.781 3.088 -1.307 -16.581 4.400 0.090
O2 #3 O1 #2 3.763 -0.069 0.037 -0.106 24.871 3.558 0.076
C1 #4 O1 #2 3.905 -0.065 0.043 -0.108 2.838 3.771 0.068
C1 #4 O2 #3 3.594 -0.061 0.125 -0.186 4.989 3.771 0.068
C2 #5 O1 #2 3.327 0.013 0.321 -0.307 3.325 3.771 0.068
C3 #6 O2 #3 3.410 -0.023 0.239 -0.262 5.254 3.771 0.068
C5 #8 O2 #3 2.981 0.493 1.117 -0.624 0.000 3.771 0.068
C5 #8 C1 #4 4.500 -0.045 0.012 -0.056 0.000 3.938 0.068
C5 #8 C2 #5 3.774 -0.063 0.116 -0.179 0.000 3.938 0.068
C5 #8 C3 #6 3.361 0.093 0.472 -0.380 0.000 3.938 0.068
C6 #9 SI1 #1 4.387 -0.105 0.144 -0.249 0.000 4.490 0.107
C6 #9 O1 #2 2.920 0.677 1.390 -0.713 0.000 3.771 0.068
C6 #9 O2 #3 3.547 -0.056 0.147 -0.203 0.000 3.771 0.068
C7 #10 SI1 #1 4.898 -0.086 0.035 -0.121 0.000 4.490 0.107
C7 #10 O1 #2 3.537 -0.054 0.152 -0.206 0.000 3.771 0.068
C7 #10 O2 #3 2.967 0.531 1.174 -0.643 0.000 3.771 0.068
C7 #10 C4 #7 2.990 0.895 1.702 -0.807 0.000 3.938 0.068
C8 #11 SI1 #1 4.433 -0.107 0.126 -0.232 0.000 4.490 0.107
C8 #11 O1 #2 3.016 0.405 0.985 -0.579 0.000 3.771 0.068
C8 #11 C5 #8 2.960 1.024 1.884 -0.860 0.000 3.938 0.068
C9 #12 C1 #4 3.447 0.029 0.352 -0.323 -1.605 3.938 0.068
C9 #12 C2 #5 4.528 -0.043 0.011 -0.054 -1.226 3.938 0.068
C9 #12 C3 #6 3.897 -0.068 0.077 -0.145 -1.422 3.938 0.068
C9 #12 C6 #9 2.972 0.973 1.812 -0.839 0.000 3.938 0.068
C10 #13 SI1 #1 3.500 0.967 2.042 -1.075 6.325 4.490 0.107
C10 #13 O2 #3 4.331 -0.044 0.011 -0.055 -14.433 3.771 0.068
C10 #13 C1 #4 3.772 -0.063 0.117 -0.180 -1.958 3.938 0.068
C10 #13 C2 #5 3.800 -0.065 0.106 -0.171 -1.944 3.938 0.068
C10 #13 C5 #8 3.729 -0.059 0.135 -0.193 0.000 3.938 0.068
C10 #13 C6 #9 4.179 -0.060 0.031 -0.092 0.000 3.938 0.068
C10 #13 C7 #10 4.473 -0.046 0.013 -0.059 0.000 3.938 0.068
C10 #13 C8 #11 3.525 -0.010 0.269 -0.279 0.000 3.938 0.068
C10 #13 C9 #12 2.993 0.881 1.682 -0.801 6.416 3.938 0.068
H1 #14 SI1 #1 4.128 -0.038 0.013 -0.052 10.237 3.725 0.051
H1 #14 C4 #7 3.304 -0.033 0.030 -0.062 5.925 3.276 0.033
H1 #14 C7 #10 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033
H1 #14 C8 #11 2.512 0.381 0.751 -0.370 0.000 3.276 0.033
H11 #15 C2 #5 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H11 #15 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028
H12 #16 O2 #3 3.005 -0.012 0.125 -0.137 0.000 3.325 0.035
H12 #16 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028
H12 #16 C4 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028
H12 #16 C9 #12 3.138 0.015 0.152 -0.137 0.000 3.599 0.028
H13 #17 C2 #5 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H13 #17 C4 #7 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028
H13 #17 C9 #12 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028
H13 #17 C10 #13 3.182 0.004 0.129 -0.125 0.000 3.599 0.028
H21 #18 O1 #2 3.064 -0.022 0.098 -0.120 0.000 3.325 0.035
H21 #18 C1 #4 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H21 #18 C4 #7 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H21 #18 C10 #13 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028
H21 #18 H13 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H22 #19 O1 #2 3.419 -0.034 0.025 -0.059 0.000 3.325 0.035
H22 #19 C3 #6 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028
H22 #19 C4 #7 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H22 #19 C5 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H23 #20 C1 #4 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #20 C3 #6 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028
H31 #21 C1 #4 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H31 #21 C2 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H31 #21 H11 #15 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022
H32 #22 O2 #3 2.766 0.097 0.330 -0.233 0.000 3.325 0.035
H32 #22 C1 #4 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028
H32 #22 C4 #7 3.410 -0.024 0.056 -0.080 0.000 3.599 0.028
H32 #22 C5 #8 3.508 -0.028 0.039 -0.066 0.000 3.599 0.028
H32 #22 C9 #12 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028
H32 #22 H12 #16 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022
H33 #23 C2 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H33 #23 C4 #7 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028
H33 #23 C5 #8 3.082 0.034 0.188 -0.154 0.000 3.599 0.028
H33 #23 H22 #19 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022
H51 #24 SI1 #1 3.053 0.983 1.584 -0.601 0.000 4.290 0.033
H51 #24 O1 #2 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035
H51 #24 O2 #3 2.703 0.156 0.427 -0.271 0.000 3.325 0.035
H51 #24 C3 #6 2.823 0.230 0.502 -0.271 0.000 3.599 0.028
H51 #24 C7 #10 2.817 0.238 0.514 -0.275 0.000 3.599 0.028
H51 #24 C8 #11 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H51 #24 C9 #12 2.830 0.222 0.489 -0.267 0.000 3.599 0.028
H51 #24 H32 #22 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022
H51 #24 H33 #23 2.458 0.067 0.214 -0.148 0.000 2.970 0.022
H52 #25 SI1 #1 3.122 0.757 1.277 -0.521 0.000 4.290 0.033
H52 #25 O1 #2 2.591 0.320 0.676 -0.356 0.000 3.325 0.035
H52 #25 C2 #5 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H52 #25 C3 #6 3.536 -0.028 0.035 -0.063 0.000 3.599 0.028
H52 #25 C7 #10 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H52 #25 C9 #12 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028
H52 #25 H22 #19 2.786 -0.017 0.048 -0.066 0.000 2.970 0.022
H52 #25 H33 #23 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022
H61 #26 C4 #7 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028
H61 #26 C8 #11 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H61 #26 H51 #24 2.433 0.083 0.240 -0.158 0.000 2.970 0.022
H61 #26 H52 #25 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H62 #27 O1 #2 2.630 0.254 0.577 -0.323 0.000 3.325 0.035
H62 #27 C4 #7 2.850 0.198 0.454 -0.255 0.000 3.599 0.028
H62 #27 C8 #11 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H62 #27 C9 #12 3.416 -0.025 0.054 -0.079 0.000 3.599 0.028
H62 #27 C10 #13 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H62 #27 H51 #24 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H62 #27 H52 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H71 #28 C5 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H71 #28 C9 #12 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H71 #28 H61 #26 2.505 0.042 0.172 -0.131 0.000 2.970 0.022
H71 #28 H62 #27 2.440 0.078 0.232 -0.155 0.000 2.970 0.022
H72 #29 O2 #3 2.704 0.156 0.426 -0.270 0.000 3.325 0.035
H72 #29 C4 #7 3.439 -0.026 0.050 -0.076 0.000 3.599 0.028
H72 #29 C5 #8 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H72 #29 C9 #12 2.843 0.206 0.466 -0.259 0.000 3.599 0.028
H72 #29 H1 #14 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021
H72 #29 H51 #24 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022
H72 #29 H61 #26 2.437 0.080 0.236 -0.156 0.000 2.970 0.022
H72 #29 H62 #27 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H81 #30 O2 #3 2.615 0.279 0.614 -0.336 0.000 3.325 0.035
H81 #30 C4 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028
H81 #30 C6 #9 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H81 #30 H1 #14 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H81 #30 H71 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H81 #30 H72 #29 2.431 0.084 0.242 -0.158 0.000 2.970 0.022
H82 #31 O1 #2 2.739 0.120 0.369 -0.249 0.000 3.325 0.035
H82 #31 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H82 #31 C4 #7 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H82 #31 C5 #8 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028
H82 #31 C6 #9 2.839 0.211 0.472 -0.262 0.000 3.599 0.028
H82 #31 C10 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028
H82 #31 H62 #27 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022
H82 #31 H71 #28 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H82 #31 H72 #29 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H91 #32 SI1 #1 3.232 0.489 0.907 -0.417 0.000 4.290 0.033
H91 #32 O1 #2 2.813 0.063 0.272 -0.209 0.000 3.325 0.035
H91 #32 C1 #4 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H91 #32 C5 #8 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028
H91 #32 C7 #10 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H91 #32 C10 #13 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H91 #32 H1 #14 2.286 0.081 0.236 -0.155 0.000 2.792 0.021
H91 #32 H12 #16 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H91 #32 H13 #17 2.998 -0.021 0.019 -0.041 0.000 2.970 0.022
H91 #32 H81 #30 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H91 #32 H82 #31 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H101 #33 SI1 #1 3.081 0.887 1.454 -0.567 0.000 4.290 0.033
H101 #33 C1 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028
H101 #33 C2 #5 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028
H101 #33 C4 #7 2.766 0.312 0.621 -0.309 0.000 3.599 0.028
H101 #33 C9 #12 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028
H101 #33 H13 #17 2.290 0.230 0.462 -0.233 0.000 2.970 0.022
H101 #33 H21 #18 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H101 #33 H91 #32 2.929 -0.021 0.026 -0.047 0.000 2.970 0.022
H102 #34 SI1 #1 4.397 -0.032 0.024 -0.057 0.000 4.290 0.033
H102 #34 C4 #7 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H103 #35 SI1 #1 4.042 -0.028 0.071 -0.098 0.000 4.290 0.033
H103 #35 C4 #7 2.787 0.280 0.575 -0.295 0.000 3.599 0.028
H103 #35 C8 #11 3.020 0.063 0.238 -0.176 0.000 3.599 0.028
H103 #35 C9 #12 2.711 0.414 0.766 -0.352 0.000 3.599 0.028
H103 #35 H82 #31 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H103 #35 H91 #32 2.232 0.326 0.600 -0.274 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE 981051408
New Structure Name/Conformational Index: CUDPAS
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 C=N
N9 #9 N=C O10 #10 OM2 N11 #11 NO2 O12 #12 O2N
O13 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HOCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 3
N9 #9 9 O10 #10 35 N11 #11 45 O12 #12 32
O13 #13 32 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000
N9 #9 0.000 O10 #10 -1.000 N11 #11 0.000 O12 #12 0.000
O13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.620 C2 #2 0.160 C3 #3 -0.150 C4 #4 0.086
C5 #5 0.083 C6 #6 0.160 O7 #7 -0.532 C8 #8 0.529
N9 #9 -0.800 O10 #10 -0.650 N11 #11 0.875 O12 #12 -0.520
O13 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 122.63661
Bond Stretching 1.40905
Angle Bending 11.65449
Out-of-Plane Bending 0.38152
Stretch-Bend 1.11066
Bond Torsion
Rotatable Bonds 13.79975
Ring Bonds 0.15467
Total Torsion 13.95442
Nonbonded
vdW Repulsion 44.89803
vdW Attraction -21.82419
Net vdW 23.07384
Electrostatic 71.05263
RMS gradient = 3.14E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 38 37 0 1.351 1.333 0.018 0.126 5.737
N1 #1 C6 #6 38 37 0 1.355 1.333 0.022 0.195 5.737
C2 #2 C3 #3 37 37 0 1.382 1.374 0.008 0.028 5.573
C2 #2 H1 #14 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.221 5.573
C3 #3 H2 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.154 5.573
C4 #4 C8 #8 37 3 1 1.468 1.457 0.011 0.041 4.488
C5 #5 C6 #6 37 37 0 1.388 1.374 0.014 0.079 5.573
C5 #5 O7 #7 37 6 0 1.366 1.376 -0.010 0.045 5.614
C6 #6 H3 #16 37 5 0 1.086 1.084 0.002 0.002 5.306
O7 #7 H4 #17 6 29 0 0.979 0.973 0.006 0.021 7.839
C8 #8 N9 #9 3 9 0 1.301 1.290 0.011 0.079 10.077
C8 #8 N11 #11 3 45 0 1.467 1.440 0.027 0.223 4.531
N9 #9 O10 #10 9 35 0 1.370 1.366 0.004 0.005 5.095
N11 #11 O12 #12 45 32 0 1.243 1.233 0.010 0.067 9.420
N11 #11 O13 #13 45 32 0 1.246 1.233 0.013 0.120 9.420
TOTAL BOND STRAIN ENERGY = 1.4090
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 116.284 115.406 0.878 0.018 1.085
N1 C2 #2 C3 38 37 37 0 123.764 126.139 -2.375 0.075 0.596
N1 C2 #2 H1 38 37 5 0 115.522 115.588 -0.066 0.000 0.693
C3 C2 #2 H1 37 37 5 0 120.713 120.571 0.142 0.000 0.563
C2 C3 #3 C4 37 37 37 0 118.505 119.977 -1.472 0.032 0.669
C2 C3 #3 H2 37 37 5 0 120.879 120.571 0.308 0.001 0.563
C4 C3 #3 H2 37 37 5 0 120.610 120.571 0.039 0.000 0.563
C3 C4 #4 C5 37 37 37 0 119.402 119.977 -0.575 0.005 0.669
C3 C4 #4 C8 37 37 3 1 117.746 114.475 3.271 0.183 0.798
C5 C4 #4 C8 37 37 3 1 122.827 114.475 8.352 1.149 0.798
C4 C5 #5 C6 37 37 37 0 117.437 119.977 -2.540 0.096 0.669
C4 C5 #5 O7 37 37 6 0 125.599 116.495 9.104 1.647 0.968
C6 C5 #5 O7 37 37 6 0 116.956 116.495 0.461 0.004 0.968
N1 C6 #6 C5 38 37 37 0 124.578 126.139 -1.561 0.032 0.596
N1 C6 #6 H3 38 37 5 0 115.044 115.588 -0.544 0.005 0.693
C5 C6 #6 H3 37 37 5 0 120.376 120.571 -0.195 0.000 0.563
C5 O7 #7 H4 37 6 29 0 110.922 105.409 5.513 0.465 0.726
C4 C8 #8 N9 37 3 9 1 133.443 119.569 13.874 3.800 0.997
C4 C8 #8 N11 37 3 45 1 116.642 110.268 6.374 0.953 1.120
N9 C8 #8 N11 9 3 45 0 109.914 102.140 7.774 1.876 1.497
C8 N9 #9 O10 3 9 35 0 115.630 109.907 5.723 1.041 1.511
C8 N11 #11 O12 3 45 32 0 117.425 115.589 1.836 0.098 1.343
C8 N11 #11 O13 3 45 32 0 116.344 115.589 0.755 0.017 1.343
O12 N11 #11 O13 32 45 32 0 125.850 128.036 -2.186 0.156 1.467
TOTAL ANGLE STRAIN ENERGY = 11.6545
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 116.284 0.878 0.018 -0.013 -0.342
C6 N1 #1 C2 37 38 37 0 116.284 0.878 0.022 -0.017 -0.342
N1 C2 #2 C3 38 37 37 0 123.764 -2.375 0.018 0.049 -0.466
C3 C2 #2 N1 37 37 38 0 123.764 -2.375 0.008 0.021 -0.424
N1 C2 #2 H1 38 37 5 0 115.522 -0.066 0.018 -0.001 0.389
H1 C2 #2 N1 5 37 38 0 115.522 -0.066 0.002 0.000 0.267
C3 C2 #2 H1 37 37 5 0 120.713 0.142 0.008 0.001 0.250
H1 C2 #2 C3 5 37 37 0 120.713 0.142 0.002 0.000 0.279
C2 C3 #3 C4 37 37 37 0 118.505 -1.472 0.008 0.013 -0.411
C4 C3 #3 C2 37 37 37 0 118.505 -1.472 0.024 0.037 -0.411
C2 C3 #3 H2 37 37 5 0 120.879 0.308 0.008 0.002 0.250
H2 C3 #3 C2 5 37 37 0 120.879 0.308 0.002 0.001 0.279
C4 C3 #3 H2 37 37 5 0 120.610 0.039 0.024 0.001 0.250
H2 C3 #3 C4 5 37 37 0 120.610 0.039 0.002 0.000 0.279
C3 C4 #4 C5 37 37 37 0 119.402 -0.575 0.024 0.014 -0.411
C5 C4 #4 C3 37 37 37 0 119.402 -0.575 0.020 0.012 -0.411
C3 C4 #4 C8 37 37 3 1 117.746 3.271 0.024 0.043 0.217
C8 C4 #4 C3 3 37 37 1 117.746 3.271 0.011 0.017 0.179
C5 C4 #4 C8 37 37 3 1 122.827 8.352 0.020 0.091 0.217
C8 C4 #4 C5 3 37 37 1 122.827 8.352 0.011 0.043 0.179
C4 C5 #5 C6 37 37 37 0 117.437 -2.540 0.020 0.052 -0.411
C6 C5 #5 C4 37 37 37 0 117.437 -2.540 0.014 0.037 -0.411
C4 C5 #5 O7 37 37 6 0 125.599 9.104 0.020 0.155 0.339
O7 C5 #5 C4 6 37 37 0 125.599 9.104 -0.010 -0.198 0.830
C6 C5 #5 O7 37 37 6 0 116.956 0.461 0.014 0.006 0.339
O7 C5 #5 C6 6 37 37 0 116.956 0.461 -0.010 -0.010 0.830
N1 C6 #6 C5 38 37 37 0 124.578 -1.561 0.022 0.041 -0.466
C5 C6 #6 N1 37 37 38 0 124.578 -1.561 0.014 0.024 -0.424
N1 C6 #6 H3 38 37 5 0 115.044 -0.544 0.022 -0.012 0.389
H3 C6 #6 N1 5 37 38 0 115.044 -0.544 0.002 -0.001 0.267
C5 C6 #6 H3 37 37 5 0 120.376 -0.195 0.014 -0.002 0.250
H3 C6 #6 C5 5 37 37 0 120.376 -0.195 0.002 0.000 0.279
C5 O7 #7 H4 37 6 29 0 110.922 5.513 -0.010 -0.035 0.241
H4 O7 #7 C5 29 6 37 0 110.922 5.513 0.006 0.011 0.130
C4 C8 #8 N9 37 3 9 2 133.443 13.874 0.011 0.120 0.300
N9 C8 #8 C4 9 3 37 2 133.443 13.874 0.011 0.111 0.300
C4 C8 #8 N11 37 3 45 1 116.642 6.374 0.011 0.055 0.300
N11 C8 #8 C4 45 3 37 1 116.642 6.374 0.027 0.129 0.300
N9 C8 #8 N11 9 3 45 0 109.914 7.774 0.011 0.062 0.300
N11 C8 #8 N9 45 3 9 0 109.914 7.774 0.027 0.157 0.300
C8 N9 #9 O10 3 9 35 0 115.630 5.723 0.011 0.046 0.300
O10 N9 #9 C8 35 9 3 0 115.630 5.723 0.004 0.015 0.300
C8 N11 #11 O12 3 45 32 0 117.425 1.836 0.027 0.037 0.300
O12 N11 #11 C8 32 45 3 0 117.425 1.836 0.010 0.014 0.300
C8 N11 #11 O13 3 45 32 0 116.344 0.755 0.027 0.015 0.300
O13 N11 #11 C8 32 45 3 0 116.344 0.755 0.013 0.008 0.300
O12 N11 #11 O13 32 45 32 0 125.850 -2.186 0.010 -0.017 0.300
O13 N11 #11 O12 32 45 32 0 125.850 -2.186 0.013 -0.022 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.1107
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 C3 H1 #14 38 37 37 5 -0.095 0.000 0.046
N1 C2 H1 C3 #3 38 37 5 37 0.087 0.000 0.046
C3 C2 H1 N1 #1 37 37 5 38 -0.092 0.000 0.046
C2 C3 C4 H2 #15 37 37 37 5 0.767 0.000 0.015
C2 C3 H2 C4 #4 37 37 5 37 -0.786 0.000 0.015
C4 C3 H2 C2 #2 37 37 5 37 0.784 0.000 0.015
C3 C4 C5 C8 #8 37 37 37 3 -1.553 0.001 0.027
C3 C4 C8 C5 #5 37 37 3 37 1.528 0.001 0.027
C5 C4 C8 C3 #3 37 37 3 37 -1.610 0.002 0.027
C4 C5 C6 O7 #7 37 37 37 6 0.828 0.001 0.048
C4 C5 O7 C6 #6 37 37 6 37 -0.904 0.001 0.048
C6 C5 O7 C4 #4 37 37 6 37 0.825 0.001 0.048
N1 C6 C5 H3 #16 38 37 37 5 -0.379 0.000 0.046
N1 C6 H3 C5 #5 38 37 5 37 0.345 0.000 0.046
C5 C6 H3 N1 #1 37 37 5 38 -0.362 0.000 0.046
C4 C8 N9 N11 #11 37 3 9 45 0.294 0.000 0.130
C4 C8 N11 N9 #9 37 3 45 9 -0.239 0.000 0.130
N9 C8 N11 C4 #4 9 3 45 37 0.227 0.000 0.130
C8 N11 O12 O13 #13 3 45 32 32 5.974 0.117 0.150
C8 N11 O13 O12 #12 3 45 32 32 -5.917 0.115 0.150
O12 N11 O13 C8 #8 32 45 32 3 6.544 0.141 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3815
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 38 37 37 37 0 -0.820 0.001 0.000 7.000 0.000
N1 C2 #2 C3 #3 H2 38 37 37 5 0 -179.926 0.000 0.000 7.000 0.000
N1 C6 #6 C5 #5 C4 38 37 37 37 0 -0.498 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 O7 38 37 37 6 0 178.573 0.004 0.000 7.000 0.000
C2 N1 #1 C6 #6 C5 37 38 37 37 0 -1.041 0.002 0.000 7.000 0.000
C2 N1 #1 C6 #6 H3 37 38 37 5 0 178.541 0.005 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.822 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 C8 37 37 37 3 0 177.424 0.014 0.000 7.000 0.000
C3 C2 #2 N1 #1 C6 37 37 38 37 0 1.715 0.006 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.424 0.004 0.000 7.000 0.000
C3 C4 #4 C5 #5 O7 37 37 37 6 0 -177.557 0.013 0.000 7.000 0.000
C3 C4 #4 C8 #8 N9 37 37 3 9 1 53.790 1.628 0.000 2.500 0.000
C3 C4 #4 C8 #8 N11 37 37 3 45 1 -125.881 1.641 0.000 2.500 0.000
C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.290 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 H3 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000
C4 C5 #5 O7 #7 H4 37 37 6 29 0 9.751 0.080 0.000 2.801 0.000
C4 C8 #8 N9 #9 O10 37 3 9 35 0 3.157 0.049 0.000 16.000 0.000
C4 C8 #8 N11 #11 O12 37 3 45 32 2 83.021 1.773 0.000 1.800 0.000
C4 C8 #8 N11 #11 O13 37 3 45 32 2 -90.309 1.800 0.000 1.800 0.000
C5 C4 #4 C3 #3 H2 37 37 37 5 0 178.286 0.006 0.000 7.000 0.000
C5 C4 #4 C8 #8 N9 37 37 3 9 1 -128.029 1.551 0.000 2.500 0.000
C5 C4 #4 C8 #8 N11 37 37 3 45 1 52.300 1.565 0.000 2.500 0.000
C6 N1 #1 C2 #2 H1 37 38 37 5 0 -178.389 0.006 0.000 7.000 0.000
C6 C5 #5 C4 #4 C8 37 37 37 3 0 -176.729 0.023 0.000 7.000 0.000
C6 C5 #5 O7 #7 H4 37 37 6 29 0 -169.234 0.098 0.000 2.801 0.000
O7 C5 #5 C4 #4 C8 6 37 37 3 0 4.290 0.039 0.000 7.000 0.000
O7 C5 #5 C6 #6 H3 6 37 37 5 0 -0.987 0.002 0.000 7.000 0.000
C8 C4 #4 C3 #3 H2 3 37 37 5 0 -3.468 0.026 0.000 7.000 0.000
N9 C8 #8 N11 #11 O12 9 3 45 32 0 -96.724 1.775 0.000 1.800 0.000
N9 C8 #8 N11 #11 O13 9 3 45 32 0 89.945 1.800 0.000 1.800 0.000
O10 N9 #9 C8 #8 N11 35 9 3 45 0 -177.156 0.039 0.000 16.000 0.000
H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.184 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 13.9544
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.926 23.074 44.898 -21.824 71.053 13.800
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.802 2.261 3.553 -1.291 -4.666 3.995 0.065
C5 #5 C2 #2 2.742 4.745 6.833 -2.089 1.177 4.193 0.068
C6 #6 C3 #3 2.720 5.112 7.309 -2.197 -2.158 4.193 0.068
O7 #7 N1 #1 3.626 -0.073 0.080 -0.153 22.366 3.652 0.073
O7 #7 C2 #2 4.102 -0.059 0.037 -0.096 -6.814 3.936 0.063
O7 #7 C3 #3 3.699 -0.051 0.137 -0.188 5.306 3.936 0.063
C8 #8 N1 #1 4.269 -0.053 0.019 -0.072 -25.210 3.869 0.068
C8 #8 C2 #2 3.719 -0.028 0.223 -0.251 5.590 4.095 0.067
C8 #8 C6 #6 3.753 -0.037 0.200 -0.236 5.541 4.095 0.067
C8 #8 O7 #7 2.989 0.527 1.163 -0.636 -23.078 3.799 0.067
N9 #9 C2 #2 4.524 -0.047 0.014 -0.061 -9.292 4.015 0.066
N9 #9 C3 #3 3.182 0.463 1.063 -0.600 9.247 4.015 0.066
N9 #9 C5 #5 3.654 -0.030 0.216 -0.245 -4.438 4.015 0.066
N9 #9 O7 #7 4.053 -0.057 0.021 -0.077 34.481 3.682 0.073
O10 #10 C2 #2 4.339 -0.070 0.055 -0.125 -7.868 4.251 0.072
O10 #10 C3 #3 3.121 1.462 2.520 -1.058 10.210 4.251 0.072
O10 #10 C4 #4 2.908 3.224 4.882 -1.658 -4.717 4.251 0.072
O10 #10 C5 #5 4.039 -0.063 0.137 -0.200 -4.354 4.251 0.072
N11 #11 C2 #2 4.733 -0.044 0.011 -0.055 9.719 4.115 0.069
N11 #11 C3 #3 3.587 0.039 0.378 -0.339 -8.989 4.115 0.069
N11 #11 C5 #5 3.085 1.083 1.977 -0.894 5.735 4.115 0.069
N11 #11 C6 #6 4.377 -0.061 0.031 -0.092 10.501 4.115 0.069
N11 #11 O7 #7 3.101 0.326 0.866 -0.539 -49.110 3.827 0.069
N11 #11 O10 #10 3.543 0.121 0.546 -0.425 -39.423 4.178 0.073
O12 #12 C3 #3 3.912 -0.064 0.074 -0.138 6.538 3.955 0.064
O12 #12 C4 #4 3.141 0.433 1.007 -0.574 -3.498 3.955 0.064
O12 #12 C5 #5 3.816 -0.061 0.101 -0.163 -3.685 3.955 0.064
O12 #12 O7 #7 4.002 -0.056 0.018 -0.075 22.691 3.590 0.076
O12 #12 N9 #9 3.032 0.293 0.837 -0.544 33.621 3.709 0.073
O12 #12 O10 #10 4.281 -0.059 0.030 -0.089 25.914 4.030 0.066
O13 #13 C3 #3 4.480 -0.044 0.013 -0.057 5.718 3.955 0.064
O13 #13 C4 #4 3.188 0.336 0.858 -0.522 -3.448 3.955 0.064
O13 #13 C5 #5 3.324 0.138 0.537 -0.399 -4.223 3.955 0.064
O13 #13 O7 #7 2.799 0.685 1.449 -0.764 32.272 3.590 0.076
O13 #13 N9 #9 2.968 0.435 1.059 -0.624 34.334 3.709 0.073
O13 #13 O10 #10 4.194 -0.063 0.040 -0.102 26.450 4.030 0.066
H1 #14 C4 #4 3.385 -0.002 0.101 -0.103 0.938 3.793 0.025
H1 #14 C5 #5 3.827 -0.024 0.022 -0.046 1.060 3.793 0.025
H1 #14 C6 #6 3.266 0.025 0.155 -0.130 1.803 3.793 0.025
H2 #15 N1 #1 3.386 -0.032 0.041 -0.072 -6.741 3.450 0.032
H2 #15 C5 #5 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025
H2 #15 C6 #6 3.806 -0.025 0.023 -0.048 2.067 3.793 0.025
H2 #15 C8 #8 2.661 0.578 0.989 -0.412 7.287 3.633 0.027
H2 #15 N9 #9 3.008 0.030 0.193 -0.164 -13.031 3.489 0.031
H2 #15 O10 #10 2.794 0.637 1.050 -0.413 -11.386 3.879 0.025
H2 #15 N11 #11 3.836 -0.026 0.016 -0.041 11.216 3.667 0.028
H2 #15 H1 #14 2.495 0.047 0.181 -0.134 2.202 2.970 0.022
H3 #16 C2 #2 3.262 0.026 0.157 -0.131 1.805 3.793 0.025
H3 #16 C3 #3 3.805 -0.025 0.024 -0.048 -1.938 3.793 0.025
H3 #16 C4 #4 3.374 0.000 0.105 -0.105 0.941 3.793 0.025
H3 #16 O7 #7 2.572 0.358 0.731 -0.373 -7.587 3.325 0.035
H4 #17 C4 #4 2.542 0.514 0.928 -0.414 3.727 3.403 0.031
H4 #17 C6 #6 3.176 -0.024 0.075 -0.098 5.558 3.403 0.031
H4 #17 C8 #8 2.562 0.312 0.650 -0.337 30.249 3.299 0.033
H4 #17 N11 #11 2.541 0.400 0.781 -0.382 50.460 3.321 0.034
H4 #17 O13 #13 2.025 0.084 0.229 -0.144 -37.440 2.494 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE 981051408
New Structure Name/Conformational Index: CUDPOG
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S N3 #3 N=N N4 #4 N=N
C2 #5 C=SN C5 #6 CR C6 #7 CR C7 #8 CR
C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB
C12 #13 CB C13 #14 CB H9 #15 HC H10 #16 HC
H11 #17 HC H12 #18 HC H13 #19 HC H61 #20 HC
H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 N3 #3 9 N4 #4 9
C2 #5 3 C5 #6 1 C6 #7 1 C7 #8 1
C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37
C12 #13 37 C13 #14 37 H9 #15 5 H10 #16 5
H11 #17 5 H12 #18 5 H13 #19 5 H61 #20 5
H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5
H73 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N3 #3 0.000 N4 #4 0.000
C2 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000
C12 #13 0.000 C13 #14 0.000 H9 #15 0.000 H10 #16 0.000
H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.477 N3 #3 -0.211 N4 #4 -0.246
C2 #5 0.651 C5 #6 0.546 C6 #7 0.000 C7 #8 0.000
C8 #9 0.117 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150
C12 #13 -0.150 C13 #14 -0.150 H9 #15 0.150 H10 #16 0.150
H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H61 #20 0.000
H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.36271
Bond Stretching 2.93800
Angle Bending 15.53624
Out-of-Plane Bending 0.09248
Stretch-Bend 0.28699
Bond Torsion
Rotatable Bonds 5.69424
Ring Bonds 4.25259
Total Torsion 9.94683
Nonbonded
vdW Repulsion 57.97465
vdW Attraction -31.04097
Net vdW 26.93368
Electrostatic -16.37150
RMS gradient = 2.38E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #5 16 3 0 1.681 1.665 0.016 0.083 4.735
N1 #2 C2 #5 10 3 0 1.396 1.369 0.027 0.295 5.829
N1 #2 C5 #6 10 1 0 1.440 1.436 0.004 0.006 4.664
N1 #2 C8 #9 10 37 0 1.426 1.395 0.031 0.348 5.482
N3 #3 N4 #4 9 9 0 1.255 1.243 0.012 0.073 7.256
N3 #3 C2 #5 9 3 1 1.383 1.364 0.019 0.151 6.273
N4 #4 C5 #6 9 1 0 1.484 1.458 0.026 0.218 4.763
C5 #6 C6 #7 1 1 0 1.532 1.508 0.024 0.164 4.258
C5 #6 C7 #8 1 1 0 1.537 1.508 0.029 0.239 4.258
C6 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #7 H72 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #7 H73 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #8 H61 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #8 H62 #21 1 5 0 1.097 1.093 0.004 0.004 4.766
C7 #8 H63 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C8 #9 C9 #10 37 37 0 1.403 1.374 0.029 0.317 5.573
C8 #9 C13 #14 37 37 0 1.402 1.374 0.028 0.297 5.573
C9 #10 C10 #11 37 37 0 1.401 1.374 0.027 0.270 5.573
C9 #10 H9 #15 37 5 0 1.085 1.084 0.001 0.001 5.306
C10 #11 C11 #12 37 37 0 1.388 1.374 0.014 0.078 5.573
C10 #11 H10 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #12 C12 #13 37 37 0 1.389 1.374 0.015 0.083 5.573
C11 #12 H11 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #13 C13 #14 37 37 0 1.401 1.374 0.027 0.283 5.573
C12 #13 H12 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C13 #14 H13 #19 37 5 0 1.082 1.084 -0.002 0.002 5.306
TOTAL BOND STRAIN ENERGY = 2.9380
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #2 C5 3 10 1 0 105.134 119.600 -14.466 4.147 0.821
C2 N1 #2 C8 3 10 37 0 129.394 118.596 10.798 2.418 1.023
C5 N1 #2 C8 1 10 37 0 125.278 116.332 8.946 1.707 1.038
N4 N3 #3 C2 9 9 3 1 109.990 108.355 1.635 0.081 1.390
N3 N4 #4 C5 9 9 1 0 110.580 110.005 0.575 0.009 1.306
S1 C2 #5 N1 16 3 10 0 128.289 123.150 5.139 0.561 1.005
S1 C2 #5 N3 16 3 9 1 121.846 127.665 -5.819 0.723 0.936
N1 C2 #5 N3 10 3 9 1 109.752 116.608 -6.856 1.246 1.154
N1 C5 #6 N4 10 1 9 0 103.081 110.720 -7.639 1.629 1.209
N1 C5 #6 C6 10 1 1 0 114.744 109.960 4.784 0.509 1.050
N1 C5 #6 C7 10 1 1 0 114.231 109.960 4.271 0.407 1.050
N4 C5 #6 C6 9 1 1 0 106.366 108.194 -1.828 0.084 1.136
N4 C5 #6 C7 9 1 1 0 105.028 108.194 -3.166 0.255 1.136
C6 C5 #6 C7 1 1 1 0 112.114 109.608 2.506 0.115 0.851
C5 C6 #7 H71 1 1 5 0 110.906 110.549 0.357 0.002 0.636
C5 C6 #7 H72 1 1 5 0 111.038 110.549 0.489 0.003 0.636
C5 C6 #7 H73 1 1 5 0 112.397 110.549 1.848 0.047 0.636
H71 C6 #7 H72 5 1 5 0 107.241 108.836 -1.595 0.029 0.516
H71 C6 #7 H73 5 1 5 0 107.323 108.836 -1.513 0.026 0.516
H72 C6 #7 H73 5 1 5 0 107.702 108.836 -1.134 0.015 0.516
C5 C7 #8 H61 1 1 5 0 110.715 110.549 0.166 0.000 0.636
C5 C7 #8 H62 1 1 5 0 111.157 110.549 0.608 0.005 0.636
C5 C7 #8 H63 1 1 5 0 113.142 110.549 2.593 0.092 0.636
H61 C7 #8 H62 5 1 5 0 107.177 108.836 -1.659 0.031 0.516
H61 C7 #8 H63 5 1 5 0 106.883 108.836 -1.953 0.044 0.516
H62 C7 #8 H63 5 1 5 0 107.479 108.836 -1.357 0.021 0.516
N1 C8 #9 C9 10 37 37 0 121.382 117.918 3.464 0.263 1.025
N1 C8 #9 C13 10 37 37 0 121.723 117.918 3.805 0.317 1.025
C9 C8 #9 C13 37 37 37 0 116.836 119.977 -3.141 0.148 0.669
C8 C9 #10 C10 37 37 37 0 121.750 119.977 1.773 0.046 0.669
C8 C9 #10 H9 37 37 5 0 121.649 120.571 1.078 0.014 0.563
C10 C9 #10 H9 37 37 5 0 116.532 120.571 -4.039 0.207 0.563
C9 C10 #11 C11 37 37 37 0 120.184 119.977 0.207 0.001 0.669
C9 C10 #11 H10 37 37 5 0 119.729 120.571 -0.842 0.009 0.563
C11 C10 #11 H10 37 37 5 0 120.084 120.571 -0.487 0.003 0.563
C10 C11 #12 C12 37 37 37 0 119.289 119.977 -0.688 0.007 0.669
C10 C11 #12 H11 37 37 5 0 120.306 120.571 -0.265 0.001 0.563
C12 C11 #12 H11 37 37 5 0 120.403 120.571 -0.168 0.000 0.563
C11 C12 #13 C13 37 37 37 0 120.258 119.977 0.281 0.001 0.669
C11 C12 #13 H12 37 37 5 0 119.872 120.571 -0.699 0.006 0.563
C13 C12 #13 H12 37 37 5 0 119.870 120.571 -0.701 0.006 0.563
C8 C13 #14 C12 37 37 37 0 121.656 119.977 1.679 0.041 0.669
C8 C13 #14 H13 37 37 5 0 122.035 120.571 1.464 0.026 0.563
C12 C13 #14 H13 37 37 5 0 116.292 120.571 -4.279 0.233 0.563
TOTAL ANGLE STRAIN ENERGY = 15.5362
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #2 C5 3 10 1 0 105.134 -14.466 0.027 -0.337 0.340
C5 N1 #2 C2 1 10 3 0 105.134 -14.466 0.004 0.003 -0.021
C2 N1 #2 C8 3 10 37 0 129.394 10.798 0.027 0.222 0.300
C8 N1 #2 C2 37 10 3 0 129.394 10.798 0.031 0.249 0.300
C5 N1 #2 C8 1 10 37 0 125.278 8.946 0.004 0.028 0.300
C8 N1 #2 C5 37 10 1 0 125.278 8.946 0.031 0.206 0.300
N4 N3 #3 C2 9 9 3 1 109.990 1.635 0.012 0.015 0.300
C2 N3 #3 N4 3 9 9 1 109.990 1.635 0.019 0.023 0.300
N3 N4 #4 C5 9 9 1 0 110.580 0.575 0.012 0.005 0.300
C5 N4 #4 N3 1 9 9 0 110.580 0.575 0.026 0.011 0.300
S1 C2 #5 N1 16 3 10 0 128.289 5.139 0.016 0.102 0.500
N1 C2 #5 S1 10 3 16 0 128.289 5.139 0.027 0.106 0.300
S1 C2 #5 N3 16 3 9 1 121.846 -5.819 0.016 -0.116 0.500
N3 C2 #5 S1 9 3 16 1 121.846 -5.819 0.019 -0.082 0.300
N1 C2 #5 N3 10 3 9 1 109.752 -6.856 0.027 -0.141 0.300
N3 C2 #5 N1 9 3 10 1 109.752 -6.856 0.019 -0.096 0.300
N1 C5 #6 N4 10 1 9 0 103.081 -7.639 0.004 -0.024 0.300
N4 C5 #6 N1 9 1 10 0 103.081 -7.639 0.026 -0.149 0.300
N1 C5 #6 C6 10 1 1 0 114.744 4.784 0.004 0.017 0.338
C6 C5 #6 N1 1 1 10 0 114.744 4.784 0.024 0.053 0.187
N1 C5 #6 C7 10 1 1 0 114.231 4.271 0.004 0.015 0.338
C7 C5 #6 N1 1 1 10 0 114.231 4.271 0.029 0.058 0.187
N4 C5 #6 C6 9 1 1 0 106.366 -1.828 0.026 -0.036 0.300
C6 C5 #6 N4 1 1 9 0 106.366 -1.828 0.024 -0.033 0.300
N4 C5 #6 C7 9 1 1 0 105.028 -3.166 0.026 -0.062 0.300
C7 C5 #6 N4 1 1 9 0 105.028 -3.166 0.029 -0.069 0.300
C6 C5 #6 C7 1 1 1 0 112.114 2.506 0.024 0.031 0.206
C7 C5 #6 C6 1 1 1 0 112.114 2.506 0.029 0.037 0.206
C5 C6 #7 H71 1 1 5 0 110.906 0.357 0.024 0.005 0.227
H71 C6 #7 C5 5 1 1 0 110.906 0.357 0.003 0.000 0.070
C5 C6 #7 H72 1 1 5 0 111.038 0.489 0.024 0.007 0.227
H72 C6 #7 C5 5 1 1 0 111.038 0.489 0.003 0.000 0.070
C5 C6 #7 H73 1 1 5 0 112.397 1.848 0.024 0.025 0.227
H73 C6 #7 C5 5 1 1 0 112.397 1.848 0.001 0.000 0.070
H71 C6 #7 H72 5 1 5 0 107.241 -1.595 0.003 -0.002 0.115
H72 C6 #7 H71 5 1 5 0 107.241 -1.595 0.003 -0.002 0.115
H71 C6 #7 H73 5 1 5 0 107.323 -1.513 0.003 -0.001 0.115
H73 C6 #7 H71 5 1 5 0 107.323 -1.513 0.001 0.000 0.115
H72 C6 #7 H73 5 1 5 0 107.702 -1.134 0.003 -0.001 0.115
H73 C6 #7 H72 5 1 5 0 107.702 -1.134 0.001 0.000 0.115
C5 C7 #8 H61 1 1 5 0 110.715 0.166 0.029 0.003 0.227
H61 C7 #8 C5 5 1 1 0 110.715 0.166 0.004 0.000 0.070
C5 C7 #8 H62 1 1 5 0 111.157 0.608 0.029 0.010 0.227
H62 C7 #8 C5 5 1 1 0 111.157 0.608 0.004 0.000 0.070
C5 C7 #8 H63 1 1 5 0 113.142 2.593 0.029 0.042 0.227
H63 C7 #8 C5 5 1 1 0 113.142 2.593 -0.002 -0.001 0.070
H61 C7 #8 H62 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115
H62 C7 #8 H61 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115
H61 C7 #8 H63 5 1 5 0 106.883 -1.953 0.004 -0.002 0.115
H63 C7 #8 H61 5 1 5 0 106.883 -1.953 -0.002 0.001 0.115
H62 C7 #8 H63 5 1 5 0 107.479 -1.357 0.004 -0.001 0.115
H63 C7 #8 H62 5 1 5 0 107.479 -1.357 -0.002 0.001 0.115
N1 C8 #9 C9 10 37 37 0 121.382 3.464 0.031 0.080 0.300
C9 C8 #9 N1 37 37 10 0 121.382 3.464 0.029 0.076 0.300
N1 C8 #9 C13 10 37 37 0 121.723 3.805 0.031 0.088 0.300
C13 C8 #9 N1 37 37 10 0 121.723 3.805 0.028 0.080 0.300
C9 C8 #9 C13 37 37 37 0 116.836 -3.141 0.029 0.094 -0.411
C13 C8 #9 C9 37 37 37 0 116.836 -3.141 0.028 0.091 -0.411
C8 C9 #10 C10 37 37 37 0 121.750 1.773 0.029 -0.053 -0.411
C10 C9 #10 C8 37 37 37 0 121.750 1.773 0.027 -0.049 -0.411
C8 C9 #10 H9 37 37 5 0 121.649 1.078 0.029 0.020 0.250
H9 C9 #10 C8 5 37 37 0 121.649 1.078 0.001 0.001 0.279
C10 C9 #10 H9 37 37 5 0 116.532 -4.039 0.027 -0.068 0.250
H9 C9 #10 C10 5 37 37 0 116.532 -4.039 0.001 -0.004 0.279
C9 C10 #11 C11 37 37 37 0 120.184 0.207 0.027 -0.006 -0.411
C11 C10 #11 C9 37 37 37 0 120.184 0.207 0.014 -0.003 -0.411
C9 C10 #11 H10 37 37 5 0 119.729 -0.842 0.027 -0.014 0.250
H10 C10 #11 C9 5 37 37 0 119.729 -0.842 0.003 -0.002 0.279
C11 C10 #11 H10 37 37 5 0 120.084 -0.487 0.014 -0.004 0.250
H10 C10 #11 C11 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279
C10 C11 #12 C12 37 37 37 0 119.289 -0.688 0.014 0.010 -0.411
C12 C11 #12 C10 37 37 37 0 119.289 -0.688 0.015 0.010 -0.411
C10 C11 #12 H11 37 37 5 0 120.306 -0.265 0.014 -0.002 0.250
H11 C11 #12 C10 5 37 37 0 120.306 -0.265 0.003 0.000 0.279
C12 C11 #12 H11 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250
H11 C11 #12 C12 5 37 37 0 120.403 -0.168 0.003 0.000 0.279
C11 C12 #13 C13 37 37 37 0 120.258 0.281 0.015 -0.004 -0.411
C13 C12 #13 C11 37 37 37 0 120.258 0.281 0.027 -0.008 -0.411
C11 C12 #13 H12 37 37 5 0 119.872 -0.699 0.015 -0.006 0.250
H12 C12 #13 C11 5 37 37 0 119.872 -0.699 0.003 -0.002 0.279
C13 C12 #13 H12 37 37 5 0 119.870 -0.701 0.027 -0.012 0.250
H12 C12 #13 C13 5 37 37 0 119.870 -0.701 0.003 -0.002 0.279
C8 C13 #14 C12 37 37 37 0 121.656 1.679 0.028 -0.049 -0.411
C12 C13 #14 C8 37 37 37 0 121.656 1.679 0.027 -0.047 -0.411
C8 C13 #14 H13 37 37 5 0 122.035 1.464 0.028 0.026 0.250
H13 C13 #14 C8 5 37 37 0 122.035 1.464 -0.002 -0.003 0.279
C12 C13 #14 H13 37 37 5 0 116.292 -4.279 0.027 -0.073 0.250
H13 C13 #14 C12 5 37 37 0 116.292 -4.279 -0.002 0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2870
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 C8 #9 3 10 1 37 -3.800 -0.006 -0.020
C2 N1 C8 C5 #6 3 10 37 1 4.749 -0.010 -0.020
C5 N1 C8 C2 #5 1 10 37 3 -4.495 -0.009 -0.020
S1 C2 N1 N3 #3 16 3 10 9 -3.621 0.037 0.130
S1 C2 N3 N1 #2 16 3 9 10 3.345 0.032 0.130
N1 C2 N3 S1 #1 10 3 9 16 -3.019 0.026 0.130
N1 C8 C9 C13 #14 10 37 37 37 2.443 0.005 0.035
N1 C8 C13 C9 #10 10 37 37 37 -2.452 0.005 0.035
C9 C8 C13 N1 #2 37 37 37 10 2.337 0.004 0.035
C8 C9 C10 H9 #15 37 37 37 5 -2.657 0.002 0.015
C8 C9 H9 C10 #11 37 37 5 37 2.654 0.002 0.015
C10 C9 H9 C8 #9 37 37 5 37 -2.525 0.002 0.015
C9 C10 C11 H10 #16 37 37 37 5 -0.548 0.000 0.015
C9 C10 H10 C11 #12 37 37 5 37 0.545 0.000 0.015
C11 C10 H10 C9 #10 37 37 5 37 -0.547 0.000 0.015
C10 C11 C12 H11 #17 37 37 37 5 -0.419 0.000 0.015
C10 C11 H11 C12 #13 37 37 5 37 0.423 0.000 0.015
C12 C11 H11 C10 #11 37 37 5 37 -0.423 0.000 0.015
C11 C12 C13 H12 #18 37 37 37 5 0.187 0.000 0.015
C11 C12 H12 C13 #14 37 37 5 37 -0.186 0.000 0.015
C13 C12 H12 C11 #12 37 37 5 37 0.186 0.000 0.015
C8 C13 C12 H13 #19 37 37 37 5 -1.336 0.001 0.015
C8 C13 H13 C12 #13 37 37 5 37 1.342 0.001 0.015
C12 C13 H13 C8 #9 37 37 5 37 -1.269 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0925
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 N1 #2 C5 16 3 10 1 0 165.488 0.377 0.000 6.000 0.000
S1 C2 #5 N1 #2 C8 16 3 10 37 0 -19.432 0.664 0.000 6.000 0.000
S1 C2 #5 N3 #3 N4 16 3 9 9 1 -171.770 0.037 0.000 1.800 0.000
N1 C2 #5 N3 #3 N4 10 3 9 9 1 4.676 0.012 0.000 1.800 0.000
N1 C5 #6 N4 #4 N3 10 1 9 9 5 -9.749 0.000 0.000 0.000 0.000
N1 C5 #6 C6 #7 H71 10 1 1 5 0 -168.899 0.035 0.000 0.000 0.427
N1 C5 #6 C6 #7 H72 10 1 1 5 0 -49.764 0.030 0.000 0.000 0.427
N1 C5 #6 C6 #7 H73 10 1 1 5 0 70.957 0.034 0.000 0.000 0.427
N1 C5 #6 C7 #8 H61 10 1 1 5 0 166.035 0.055 0.000 0.000 0.427
N1 C5 #6 C7 #8 H62 10 1 1 5 0 47.028 0.047 0.000 0.000 0.427
N1 C5 #6 C7 #8 H63 10 1 1 5 0 -74.013 0.055 0.000 0.000 0.427
N1 C8 #9 C9 #10 C10 10 37 37 37 0 -179.060 0.002 0.000 7.000 0.000
N1 C8 #9 C9 #10 H9 10 37 37 5 0 -2.182 0.010 0.000 7.000 0.000
N1 C8 #9 C13 #14 C12 10 37 37 37 0 179.102 0.002 0.000 7.000 0.000
N1 C8 #9 C13 #14 H13 10 37 37 5 0 -2.474 0.013 0.000 7.000 0.000
N3 N4 #4 C5 #6 C6 9 9 1 1 0 -130.819 0.000 0.000 0.000 0.000
N3 N4 #4 C5 #6 C7 9 9 1 1 0 110.162 0.000 0.000 0.000 0.000
N3 C2 #5 N1 #2 C5 9 3 10 1 2 -10.665 0.206 0.000 6.000 0.000
N3 C2 #5 N1 #2 C8 9 3 10 37 2 164.415 0.433 0.000 6.000 0.000
N4 C5 #6 N1 #2 C2 9 1 10 3 5 11.761 0.000 0.000 0.000 0.000
N4 C5 #6 N1 #2 C8 9 1 10 37 0 -163.583 0.052 0.000 0.000 0.300
N4 C5 #6 C6 #7 H71 9 1 1 5 0 -55.629 0.004 0.000 0.000 0.300
N4 C5 #6 C6 #7 H72 9 1 1 5 0 63.506 0.003 0.000 0.000 0.300
N4 C5 #6 C6 #7 H73 9 1 1 5 0 -175.772 0.004 0.000 0.000 0.300
N4 C5 #6 C7 #8 H61 9 1 1 5 0 53.837 0.008 0.000 0.000 0.300
N4 C5 #6 C7 #8 H62 9 1 1 5 0 -65.170 0.005 0.000 0.000 0.300
N4 C5 #6 C7 #8 H63 9 1 1 5 0 173.789 0.008 0.000 0.000 0.300
C2 N1 #2 C5 #6 C6 3 10 1 1 0 126.949 1.155 -1.027 0.694 0.948
C2 N1 #2 C5 #6 C7 3 10 1 1 0 -101.599 1.000 -1.027 0.694 0.948
C2 N1 #2 C8 #9 C9 3 10 37 37 0 -26.661 1.208 0.000 6.000 0.000
C2 N1 #2 C8 #9 C13 3 10 37 37 0 156.211 0.976 0.000 6.000 0.000
C2 N3 #3 N4 #4 C5 3 9 9 1 5 3.418 0.043 0.000 12.000 0.000
C5 N1 #2 C8 #9 C9 1 10 37 37 0 147.519 1.730 0.000 6.000 0.000
C5 N1 #2 C8 #9 C13 1 10 37 37 0 -29.609 1.465 0.000 6.000 0.000
C6 C5 #6 N1 #2 C8 1 1 10 37 0 -48.394 0.027 0.000 0.000 0.300
C6 C5 #6 C7 #8 H61 1 1 1 5 0 -61.251 -0.011 0.639 -0.630 0.264
C6 C5 #6 C7 #8 H62 1 1 1 5 0 179.742 0.000 0.639 -0.630 0.264
C6 C5 #6 C7 #8 H63 1 1 1 5 0 58.702 0.026 0.639 -0.630 0.264
C7 C5 #6 N1 #2 C8 1 1 10 37 0 83.058 0.097 0.000 0.000 0.300
C7 C5 #6 C6 #7 H71 1 1 1 5 0 58.641 0.027 0.639 -0.630 0.264
C7 C5 #6 C6 #7 H72 1 1 1 5 0 177.776 0.000 0.639 -0.630 0.264
C7 C5 #6 C6 #7 H73 1 1 1 5 0 -61.503 -0.014 0.639 -0.630 0.264
C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.639 0.001 0.000 7.000 0.000
C8 C9 #10 C10 #11 H10 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C8 C13 #14 C12 #13 C11 37 37 37 37 0 -0.747 0.001 0.000 7.000 0.000
C8 C13 #14 C12 #13 H12 37 37 37 5 0 179.038 0.002 0.000 7.000 0.000
C9 C8 #9 C13 #14 C12 37 37 37 37 0 1.851 0.007 0.000 7.000 0.000
C9 C8 #9 C13 #14 H13 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000
C9 C10 #11 C11 #12 C12 37 37 37 37 0 0.546 0.001 0.000 7.000 0.000
C9 C10 #11 C11 #12 H11 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 C13 37 37 37 37 0 -1.799 0.007 0.000 7.000 0.000
C10 C11 #12 C12 #13 C13 37 37 37 37 0 -0.493 0.001 0.000 7.000 0.000
C10 C11 #12 C12 #13 H12 37 37 37 5 0 179.722 0.000 0.000 7.000 0.000
C11 C10 #11 C9 #10 H9 37 37 37 5 0 -176.391 0.028 0.000 7.000 0.000
C11 C12 #13 C13 #14 H13 37 37 37 5 0 -179.256 0.001 0.000 7.000 0.000
C12 C11 #12 C10 #11 H10 37 37 37 5 0 -178.821 0.003 0.000 7.000 0.000
C13 C8 #9 C9 #10 H9 37 37 37 5 0 175.080 0.051 0.000 7.000 0.000
C13 C12 #13 C11 #12 H11 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000
H9 C9 #10 C10 #11 H10 5 37 37 5 0 2.978 0.019 0.000 7.000 0.000
H10 C10 #11 C11 #12 H11 5 37 37 5 0 0.694 0.001 0.000 7.000 0.000
H11 C11 #12 C12 #13 H12 5 37 37 5 0 0.207 0.000 0.000 7.000 0.000
H12 C12 #13 C13 #14 H13 5 37 37 5 0 0.529 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.9468
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.256 26.934 57.975 -31.041 -16.372 5.694
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 S1 #1 3.748 0.091 0.672 -0.581 6.131 4.330 0.114
C5 #6 S1 #1 3.891 -0.002 0.503 -0.505 -13.114 4.372 0.118
C6 #7 S1 #1 5.084 -0.071 0.016 -0.088 0.000 4.372 0.118
C6 #7 N3 #3 3.369 0.040 0.380 -0.340 0.000 3.867 0.069
C6 #7 C2 #5 3.462 0.032 0.358 -0.326 0.000 3.961 0.068
C7 #8 S1 #1 4.681 -0.102 0.049 -0.151 0.000 4.372 0.118
C7 #8 N3 #3 3.191 0.227 0.710 -0.483 0.000 3.867 0.069
C7 #8 C2 #5 3.236 0.274 0.778 -0.504 0.000 3.961 0.068
C8 #9 S1 #1 3.374 1.767 3.322 -1.555 -3.234 4.459 0.128
C8 #9 N3 #3 3.651 -0.029 0.218 -0.247 -1.661 4.015 0.066
C8 #9 N4 #4 3.664 -0.032 0.208 -0.241 -1.930 4.015 0.066
C8 #9 C6 #7 3.095 0.877 1.668 -0.791 0.000 4.075 0.067
C8 #9 C7 #8 3.362 0.220 0.685 -0.465 0.000 4.075 0.067
C9 #10 S1 #1 3.323 2.164 3.879 -1.715 5.612 4.459 0.128
C9 #10 N3 #3 4.333 -0.056 0.025 -0.081 2.398 4.015 0.066
C9 #10 N4 #4 4.628 -0.042 0.010 -0.052 2.619 4.015 0.066
C9 #10 C2 #5 3.089 0.964 1.794 -0.830 -7.747 4.095 0.067
C9 #10 C5 #6 3.758 -0.042 0.184 -0.226 -5.358 4.075 0.067
C9 #10 C6 #7 4.178 -0.065 0.048 -0.113 0.000 4.075 0.067
C10 #11 S1 #1 4.553 -0.125 0.098 -0.223 4.112 4.459 0.128
C10 #11 N1 #2 3.756 -0.046 0.178 -0.224 4.683 4.055 0.068
C10 #11 C2 #5 4.478 -0.054 0.021 -0.074 -7.162 4.095 0.067
C11 #12 N1 #2 4.262 -0.062 0.036 -0.098 5.511 4.055 0.068
C11 #12 C8 #9 2.837 3.418 5.102 -1.685 -1.514 4.193 0.068
C12 #13 N1 #2 3.758 -0.046 0.177 -0.223 4.681 4.055 0.068
C12 #13 C5 #6 4.435 -0.054 0.022 -0.076 -6.065 4.075 0.067
C12 #13 C6 #7 4.484 -0.052 0.019 -0.071 0.000 4.075 0.067
C12 #13 C9 #10 2.772 4.289 6.241 -1.952 1.986 4.193 0.068
C13 #14 S1 #1 4.661 -0.119 0.072 -0.191 4.017 4.459 0.128
C13 #14 N4 #4 4.451 -0.050 0.017 -0.067 2.722 4.015 0.066
C13 #14 C2 #5 3.773 -0.041 0.187 -0.228 -6.361 4.095 0.067
C13 #14 C5 #6 3.055 1.041 1.900 -0.859 -6.570 4.075 0.067
C13 #14 C6 #7 3.302 0.315 0.837 -0.522 0.000 4.075 0.067
C13 #14 C7 #8 3.403 0.167 0.596 -0.429 0.000 4.075 0.067
C13 #14 C10 #11 2.774 4.258 6.200 -1.942 1.984 4.193 0.068
H9 #15 S1 #1 2.777 2.182 3.208 -1.027 -6.696 4.159 0.038
H9 #15 N1 #2 2.731 0.344 0.677 -0.333 -6.409 3.563 0.030
H9 #15 C2 #5 2.866 0.206 0.461 -0.255 11.118 3.633 0.027
H9 #15 C11 #12 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025
H9 #15 C12 #13 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025
H9 #15 C13 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H10 #16 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025
H10 #16 C12 #13 3.385 -0.002 0.101 -0.103 -1.632 3.793 0.025
H10 #16 C13 #14 3.861 -0.024 0.020 -0.044 -1.910 3.793 0.025
H10 #16 H9 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022
H11 #17 C8 #9 3.923 -0.023 0.016 -0.039 1.467 3.793 0.025
H11 #17 C9 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #17 C13 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H11 #17 H10 #16 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H12 #18 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025
H12 #18 C9 #10 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025
H12 #18 C10 #11 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025
H12 #18 H11 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H13 #19 N1 #2 2.742 0.326 0.650 -0.325 -6.385 3.563 0.030
H13 #19 C5 #6 2.832 0.219 0.485 -0.266 9.438 3.599 0.028
H13 #19 C6 #7 3.046 0.049 0.215 -0.166 0.000 3.599 0.028
H13 #19 C7 #8 2.759 0.324 0.638 -0.314 0.000 3.599 0.028
H13 #19 C9 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H13 #19 C10 #11 3.853 -0.024 0.020 -0.044 -1.914 3.793 0.025
H13 #19 C11 #12 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025
H13 #19 H12 #18 2.422 0.090 0.252 -0.162 2.267 2.970 0.022
H61 #20 N1 #2 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030
H61 #20 N3 #3 3.602 -0.030 0.021 -0.051 0.000 3.489 0.031
H61 #20 N4 #4 2.589 0.556 0.985 -0.429 0.000 3.489 0.031
H61 #20 C6 #7 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H62 #21 S1 #1 4.271 -0.037 0.027 -0.064 0.000 4.159 0.038
H62 #21 N1 #2 2.703 0.397 0.752 -0.356 0.000 3.563 0.030
H62 #21 N3 #3 3.123 -0.005 0.124 -0.128 0.000 3.489 0.031
H62 #21 N4 #4 2.690 0.331 0.667 -0.336 0.000 3.489 0.031
H62 #21 C2 #5 3.091 0.042 0.199 -0.157 0.000 3.633 0.027
H62 #21 C6 #7 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H62 #21 C8 #9 3.623 -0.022 0.044 -0.066 0.000 3.793 0.025
H62 #21 C13 #14 3.812 -0.025 0.023 -0.048 0.000 3.793 0.025
H63 #22 N1 #2 2.923 0.111 0.326 -0.215 0.000 3.563 0.030
H63 #22 N4 #4 3.383 -0.030 0.046 -0.076 0.000 3.489 0.031
H63 #22 C6 #7 2.829 0.223 0.490 -0.268 0.000 3.599 0.028
H63 #22 C8 #9 3.331 0.008 0.123 -0.115 0.000 3.793 0.025
H63 #22 C13 #14 2.922 0.264 0.531 -0.266 0.000 3.793 0.025
H63 #22 H13 #19 2.036 0.949 1.441 -0.492 0.000 2.970 0.022
H71 #23 N1 #2 3.430 -0.028 0.048 -0.076 0.000 3.563 0.030
H71 #23 N3 #3 3.791 -0.026 0.011 -0.036 0.000 3.489 0.031
H71 #23 N4 #4 2.629 0.457 0.847 -0.390 0.000 3.489 0.031
H71 #23 C7 #8 2.796 0.268 0.556 -0.289 0.000 3.599 0.028
H71 #23 H61 #20 2.619 0.005 0.102 -0.098 0.000 2.970 0.022
H72 #24 N1 #2 2.724 0.357 0.696 -0.339 0.000 3.563 0.030
H72 #24 N3 #3 3.413 -0.031 0.041 -0.072 0.000 3.489 0.031
H72 #24 N4 #4 2.696 0.322 0.654 -0.332 0.000 3.489 0.031
H72 #24 C2 #5 3.488 -0.026 0.046 -0.072 0.000 3.633 0.027
H72 #24 C7 #8 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028
H72 #24 C8 #9 3.224 0.038 0.180 -0.142 0.000 3.793 0.025
H72 #24 C9 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H72 #24 C13 #14 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025
H73 #25 N1 #2 2.894 0.134 0.363 -0.229 0.000 3.563 0.030
H73 #25 N4 #4 3.394 -0.030 0.044 -0.075 0.000 3.489 0.031
H73 #25 C7 #8 2.839 0.211 0.472 -0.262 0.000 3.599 0.028
H73 #25 C8 #9 3.003 0.174 0.397 -0.223 0.000 3.793 0.025
H73 #25 C12 #13 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025
H73 #25 C13 #14 2.760 0.559 0.943 -0.384 0.000 3.793 0.025
H73 #25 H13 #19 2.408 0.101 0.269 -0.168 0.000 2.970 0.022
H73 #25 H63 #22 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C) 981051408
New Structure Name/Conformational Index: CUDREY
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 NIM+ N2 #3 NCN+ C1 #4 CIM+
C2 #5 C5B C3 #6 C5A H1 #7 HIM+ H2 #8 HC
H3 #9 HC H4 #10 HNN+ H5 #11 HNN+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 81 N2 #3 55 C1 #4 80
C2 #5 64 C3 #6 63 H1 #7 36 H2 #8 5
H3 #9 5 H4 #10 36 H5 #11 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.133 N1 #2 -0.683 N2 #3 -0.732 C1 #4 0.825
C2 #5 0.183 C3 #6 -0.110 H1 #7 0.450 H2 #8 0.150
H3 #9 0.150 H4 #10 0.450 H5 #11 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -26.29198
Bond Stretching 0.10493
Angle Bending 2.96423
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00054
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 1.75358
vdW Attraction -1.91290
Net vdW -0.15932
Electrostatic -29.20129
RMS gradient = 3.66E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 44 80 0 1.723 1.719 0.004 0.004 3.910
S1 #1 C3 #6 44 63 0 1.723 1.717 0.006 0.008 3.589
N1 #2 C1 #4 81 80 0 1.332 1.335 -0.003 0.004 8.237
N1 #2 C2 #5 81 64 0 1.384 1.381 0.003 0.005 5.824
N1 #2 H1 #7 81 36 0 1.016 1.016 0.000 0.000 6.980
N2 #3 C1 #4 55 80 0 1.315 1.324 -0.009 0.045 7.500
N2 #3 H4 #10 55 36 0 1.008 1.014 -0.006 0.019 6.744
N2 #3 H5 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
C2 #5 C3 #6 64 63 0 1.375 1.377 -0.002 0.003 7.118
C2 #5 H2 #8 64 5 0 1.085 1.080 0.005 0.011 5.506
C3 #6 H3 #9 63 5 0 1.083 1.080 0.003 0.003 5.531
TOTAL BOND STRAIN ENERGY = 0.1049
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C3 80 44 63 0 90.159 86.194 3.965 0.586 1.748
C1 N1 #2 C2 80 81 64 0 113.078 113.176 -0.098 0.000 1.143
C1 N1 #2 H1 80 81 36 0 121.975 124.787 -2.812 0.102 0.575
C2 N1 #2 H1 64 81 36 0 124.947 130.295 -5.348 0.339 0.522
C1 N2 #3 H4 80 55 36 0 120.784 115.880 4.904 0.348 0.684
C1 N2 #3 H5 80 55 36 0 116.788 115.880 0.908 0.012 0.684
H4 N2 #3 H5 36 55 36 0 122.429 117.729 4.700 0.166 0.355
S1 C1 #4 N1 44 80 81 0 112.817 112.411 0.406 0.004 1.184
S1 C1 #4 N2 44 80 55 0 123.074 127.755 -4.681 0.455 0.918
N1 C1 #4 N2 81 80 55 0 124.109 127.612 -3.503 0.273 0.991
N1 C2 #5 C3 81 64 63 0 112.798 110.895 1.903 0.091 1.164
N1 C2 #5 H2 81 64 5 0 121.351 120.000 1.351 0.024 0.605
C3 C2 #5 H2 63 64 5 0 125.851 126.170 -0.319 0.001 0.501
S1 C3 #6 C2 44 63 64 0 111.148 108.480 2.668 0.131 0.853
S1 C3 #6 H3 44 63 5 0 120.588 126.141 -5.553 0.276 0.393
C2 C3 #6 H3 64 63 5 0 128.264 131.721 -3.457 0.155 0.577
TOTAL ANGLE STRAIN ENERGY = 2.9642
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C3 80 44 63 0 90.159 3.965 0.004 0.012 0.300
C3 S1 #1 C1 63 44 80 0 90.159 3.965 0.006 0.017 0.300
C1 N1 #2 C2 80 81 64 0 113.078 -0.098 -0.003 0.000 0.300
C2 N1 #2 C1 64 81 80 0 113.078 -0.098 0.003 0.000 0.300
C1 N1 #2 H1 80 81 36 0 121.975 -2.812 -0.003 0.008 0.422
H1 N1 #2 C1 36 81 80 0 121.975 -2.812 0.000 0.000 0.018
C2 N1 #2 H1 64 81 36 0 124.947 -5.348 0.003 -0.014 0.300
H1 N1 #2 C2 36 81 64 0 124.947 -5.348 0.000 -0.001 0.100
C1 N2 #3 H4 80 55 36 0 120.784 4.904 -0.009 -0.034 0.300
H4 N2 #3 C1 36 55 80 0 120.784 4.904 -0.006 -0.008 0.100
C1 N2 #3 H5 80 55 36 0 116.788 0.908 -0.009 -0.006 0.300
H5 N2 #3 C1 36 55 80 0 116.788 0.908 -0.002 0.000 0.100
H4 N2 #3 H5 36 55 36 0 122.429 4.700 -0.006 -0.008 0.106
H5 N2 #3 H4 36 55 36 0 122.429 4.700 -0.002 -0.002 0.106
S1 C1 #4 N1 44 80 81 0 112.817 0.406 0.004 0.002 0.500
N1 C1 #4 S1 81 80 44 0 112.817 0.406 -0.003 -0.001 0.300
S1 C1 #4 N2 44 80 55 0 123.074 -4.681 0.004 -0.023 0.500
N2 C1 #4 S1 55 80 44 0 123.074 -4.681 -0.009 0.032 0.300
N1 C1 #4 N2 81 80 55 0 124.109 -3.503 -0.003 0.007 0.300
N2 C1 #4 N1 55 80 81 0 124.109 -3.503 -0.009 0.024 0.300
N1 C2 #5 C3 81 64 63 0 112.798 1.903 0.003 0.005 0.300
C3 C2 #5 N1 63 64 81 0 112.798 1.903 -0.002 -0.003 0.300
N1 C2 #5 H2 81 64 5 0 121.351 1.351 0.003 0.004 0.300
H2 C2 #5 N1 5 64 81 0 121.351 1.351 0.005 0.002 0.100
C3 C2 #5 H2 63 64 5 0 125.851 -0.319 -0.002 0.001 0.345
H2 C2 #5 C3 5 64 63 0 125.851 -0.319 0.005 0.000 0.086
S1 C3 #6 C2 44 63 64 0 111.148 2.668 0.006 0.022 0.581
C2 C3 #6 S1 64 63 44 0 111.148 2.668 -0.002 -0.006 0.426
S1 C3 #6 H3 44 63 5 0 120.588 -5.553 0.006 -0.035 0.446
H3 C3 #6 S1 5 63 44 0 120.588 -5.553 0.003 0.001 -0.015
C2 C3 #6 H3 64 63 5 0 128.264 -3.457 -0.002 0.007 0.370
H3 C3 #6 C2 5 63 64 0 128.264 -3.457 0.003 -0.001 0.055
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0005
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 H1 #7 80 81 64 36 0.000 0.000 0.025
C1 N1 H1 C2 #5 80 81 36 64 0.000 0.000 0.025
C2 N1 H1 C1 #4 64 81 36 80 0.000 0.000 0.025
C1 N2 H4 H5 #11 80 55 36 36 0.000 0.000 0.020
C1 N2 H5 H4 #10 80 55 36 36 0.000 0.000 0.020
H4 N2 H5 C1 #4 36 55 36 80 0.000 0.000 0.020
S1 C1 N1 N2 #3 44 80 81 55 0.000 0.000 0.080
S1 C1 N2 N1 #2 44 80 55 81 0.000 0.000 0.080
N1 C1 N2 S1 #1 81 80 55 44 0.000 0.000 0.080
N1 C2 C3 H2 #8 81 64 63 5 0.000 0.000 0.040
N1 C2 H2 C3 #6 81 64 5 63 0.000 0.000 0.040
C3 C2 H2 N1 #2 63 64 5 81 0.000 0.000 0.040
S1 C3 C2 H3 #9 44 63 64 5 0.000 0.000 0.014
S1 C3 H3 C2 #5 44 63 5 64 0.000 0.000 0.014
C2 C3 H3 S1 #1 64 63 5 44 0.000 0.000 0.014
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #2 C2 44 80 81 64 0 0.004 0.000 0.000 4.000 0.000
S1 C1 #4 N1 #2 H1 44 80 81 36 0 -180.000 0.000 0.000 4.000 0.000
S1 C1 #4 N2 #3 H4 44 80 55 36 0 -179.999 0.000 0.000 4.800 0.000
S1 C1 #4 N2 #3 H5 44 80 55 36 0 -0.004 0.000 0.000 4.800 0.000
S1 C3 #6 C2 #5 N1 44 63 64 81 0 0.002 0.000 0.000 7.000 0.000
S1 C3 #6 C2 #5 H2 44 63 64 5 0 179.995 0.000 0.000 7.000 0.000
N1 C1 #4 S1 #1 C3 81 80 44 63 0 -0.002 0.000 0.000 2.846 0.000
N1 C1 #4 N2 #3 H4 81 80 55 36 0 0.004 0.000 0.000 4.800 0.000
N1 C1 #4 N2 #3 H5 81 80 55 36 0 179.999 0.000 0.000 4.800 0.000
N1 C2 #5 C3 #6 H3 81 64 63 5 0 -179.999 0.000 0.000 7.000 0.000
N2 C1 #4 S1 #1 C3 55 80 44 63 0 -179.999 0.000 0.000 2.846 0.000
N2 C1 #4 N1 #2 C2 55 80 81 64 0 -180.000 0.000 0.000 4.000 0.000
N2 C1 #4 N1 #2 H1 55 80 81 36 0 -0.003 0.000 0.000 4.000 0.000
C1 S1 #1 C3 #6 C2 80 44 63 64 0 0.000 0.000 0.000 7.000 0.000
C1 S1 #1 C3 #6 H3 80 44 63 5 0 -179.999 0.000 0.000 7.000 0.000
C1 N1 #2 C2 #5 C3 80 81 64 63 0 -0.003 0.000 0.000 6.000 0.000
C1 N1 #2 C2 #5 H2 80 81 64 5 0 -179.997 0.000 0.000 6.000 0.000
C3 C2 #5 N1 #2 H1 63 64 81 36 0 -180.000 0.000 0.000 6.000 0.000
H1 N1 #2 C2 #5 H2 36 81 64 5 0 0.007 0.000 0.000 6.000 0.000
H2 C2 #5 C3 #6 H3 5 64 63 5 0 -0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-29.361 -0.159 1.754 -1.913 -29.201 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N2 #3 3.522 0.006 0.288 -0.283 -9.340 3.975 0.064
C3 #6 N2 #3 3.736 -0.052 0.141 -0.193 5.297 3.975 0.064
H1 #7 N2 #3 2.618 0.099 0.336 -0.238 -30.753 3.146 0.036
H1 #7 C3 #6 3.265 -0.029 0.053 -0.082 -3.719 3.403 0.031
H2 #8 S1 #1 3.621 -0.028 0.124 -0.152 -1.354 3.929 0.044
H2 #8 C1 #4 3.277 -0.017 0.082 -0.099 9.263 3.563 0.029
H2 #8 H1 #7 2.533 -0.008 0.071 -0.080 6.508 2.792 0.021
H3 #9 N1 #2 3.345 -0.032 0.042 -0.074 -7.516 3.409 0.033
H3 #9 C1 #4 3.499 -0.029 0.036 -0.065 8.685 3.563 0.029
H3 #9 H2 #8 2.681 -0.007 0.077 -0.084 2.052 2.970 0.022
H4 #10 N1 #2 2.589 0.126 0.381 -0.256 -29.009 3.146 0.036
H4 #10 H1 #7 2.460 -0.018 0.046 -0.064 26.792 2.614 0.022
H5 #11 S1 #1 2.765 -0.030 0.034 -0.064 -5.296 2.793 0.030
H5 #11 N1 #2 3.220 -0.035 0.027 -0.062 -23.410 3.146 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
FLUORESCIN METHANOL 981051408
New Structure Name/Conformational Index: CUFFAK
RING 1 HAS 5 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 5
SUBRING 2 has 2 PI electrons
PI PAIR ON O OR S 7
SUBRING 3 has 2 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 5 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
SUBRING 5 IS AROMATIC
EXOCYCLIC MULT BOND 36 37
EXOCYCLIC MULT BOND 35 6
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C17 #2 CB O2 #3 OC=C C18 #4 CB
O3 #5 OC=C C19 #6 CB O4 #7 OC=O C20 #8 COO
O5 #9 O=CO H1 #10 HOCC C1 #11 CB H2 #12 HOCC
C2 #13 CB H3 #14 HC C3 #15 CB H4 #16 HC
C4 #17 CB H5 #18 HC C5 #19 CB H6 #20 HC
C6 #21 CB H7 #22 HC C7 #23 CR H8 #24 HC
C8 #25 CB H9 #26 HC C9 #27 CB H10 #28 HC
C10 #29 CB H11 #30 HC C11 #31 CB H12 #32 HC
C12 #33 CB C13 #34 CB C14 #35 CB C15 #36 CB
C16 #37 CB
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C17 #2 37 O2 #3 6 C18 #4 37
O3 #5 6 C19 #6 37 O4 #7 6 C20 #8 3
O5 #9 7 H1 #10 29 C1 #11 37 H2 #12 29
C2 #13 37 H3 #14 5 C3 #15 37 H4 #16 5
C4 #17 37 H5 #18 5 C5 #19 37 H6 #20 5
C6 #21 37 H7 #22 5 C7 #23 1 H8 #24 5
C8 #25 37 H9 #26 5 C9 #27 37 H10 #28 5
C10 #29 37 H11 #30 5 C11 #31 37 H12 #32 5
C12 #33 37 C13 #34 37 C14 #35 37 C15 #36 37
C16 #37 37
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C17 #2 0.000 O2 #3 0.000 C18 #4 0.000
O3 #5 0.000 C19 #6 0.000 O4 #7 0.000 C20 #8 0.000
O5 #9 0.000 H1 #10 0.000 C1 #11 0.000 H2 #12 0.000
C2 #13 0.000 H3 #14 0.000 C3 #15 0.000 H4 #16 0.000
C4 #17 0.000 H5 #18 0.000 C5 #19 0.000 H6 #20 0.000
C6 #21 0.000 H7 #22 0.000 C7 #23 0.000 H8 #24 0.000
C8 #25 0.000 H9 #26 0.000 C9 #27 0.000 H10 #28 0.000
C10 #29 0.000 H11 #30 0.000 C11 #31 0.000 H12 #32 0.000
C12 #33 0.000 C13 #34 0.000 C14 #35 0.000 C15 #36 0.000
C16 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.532 C17 #2 -0.150 O2 #3 -0.532 C18 #4 -0.150
O3 #5 -0.165 C19 #6 -0.150 O4 #7 -0.430 C20 #8 0.634
O5 #9 -0.570 H1 #10 0.450 C1 #11 0.083 H2 #12 0.450
C2 #13 -0.150 H3 #14 0.150 C3 #15 0.083 H4 #16 0.150
C4 #17 -0.150 H5 #18 0.150 C5 #19 -0.150 H6 #20 0.150
C6 #21 -0.143 H7 #22 0.150 C7 #23 0.710 H8 #24 0.150
C8 #25 -0.143 H9 #26 0.150 C9 #27 -0.150 H10 #28 0.150
C10 #29 -0.150 H11 #30 0.150 C11 #31 0.083 H12 #32 0.150
C12 #33 -0.150 C13 #34 0.083 C14 #35 -0.143 C15 #36 0.086
C16 #37 -0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 48.34577
Bond Stretching 4.83716
Angle Bending 16.38218
Out-of-Plane Bending 0.02386
Stretch-Bend -0.07494
Bond Torsion
Rotatable Bonds 0.01194
Ring Bonds 3.40398
Total Torsion 3.41591
Nonbonded
vdW Repulsion 105.62737
vdW Attraction -53.86287
Net vdW 51.76451
Electrostatic -28.00291
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 H1 #10 6 29 0 0.971 0.973 -0.002 0.001 7.839
O1 #1 C3 #15 6 37 0 1.363 1.376 -0.013 0.069 5.614
C17 #2 C18 #4 37 37 0 1.405 1.374 0.031 0.368 5.573
C17 #2 H10 #28 37 5 0 1.088 1.084 0.004 0.006 5.306
C17 #2 C16 #37 37 37 0 1.395 1.374 0.021 0.172 5.573
O2 #3 H2 #12 6 29 0 0.971 0.973 -0.002 0.001 7.839
O2 #3 C11 #31 6 37 0 1.363 1.376 -0.013 0.069 5.614
C18 #4 C19 #6 37 37 0 1.399 1.374 0.025 0.234 5.573
C18 #4 H11 #30 37 5 0 1.088 1.084 0.004 0.007 5.306
O3 #5 C1 #11 6 37 0 1.374 1.376 -0.002 0.001 5.614
O3 #5 C13 #34 6 37 0 1.374 1.376 -0.002 0.002 5.614
C19 #6 H12 #32 37 5 0 1.087 1.084 0.003 0.003 5.306
C19 #6 C14 #35 37 37 0 1.388 1.374 0.014 0.078 5.573
O4 #7 C20 #8 6 3 0 1.365 1.355 0.010 0.039 5.801
O4 #7 C7 #23 6 1 0 1.455 1.418 0.037 0.453 5.047
C20 #8 O5 #9 3 7 0 1.214 1.222 -0.008 0.056 12.950
C20 #8 C15 #36 3 37 1 1.455 1.457 -0.002 0.001 4.488
C1 #11 C2 #13 37 37 0 1.398 1.374 0.024 0.219 5.573
C1 #11 C6 #21 37 37 0 1.400 1.374 0.026 0.255 5.573
C2 #13 H3 #14 37 5 0 1.085 1.084 0.001 0.001 5.306
C2 #13 C3 #15 37 37 0 1.389 1.374 0.015 0.091 5.573
C3 #15 C4 #17 37 37 0 1.388 1.374 0.014 0.081 5.573
H4 #16 C4 #17 5 37 0 1.087 1.084 0.003 0.003 5.306
C4 #17 C5 #19 37 37 0 1.396 1.374 0.022 0.188 5.573
H5 #18 C5 #19 5 37 0 1.088 1.084 0.004 0.006 5.306
C5 #19 C6 #21 37 37 0 1.407 1.374 0.033 0.420 5.573
H6 #20 C9 #27 5 37 0 1.088 1.084 0.004 0.007 5.306
C6 #21 C7 #23 37 1 0 1.517 1.486 0.031 0.313 4.957
H7 #22 C10 #29 5 37 0 1.086 1.084 0.002 0.001 5.306
C7 #23 C8 #25 1 37 0 1.517 1.486 0.031 0.325 4.957
C7 #23 C14 #35 1 37 0 1.497 1.486 0.011 0.046 4.957
H8 #24 C12 #33 5 37 0 1.086 1.084 0.002 0.002 5.306
C8 #25 C9 #27 37 37 0 1.408 1.374 0.034 0.444 5.573
C8 #25 C13 #34 37 37 0 1.399 1.374 0.025 0.246 5.573
H9 #26 C16 #37 5 37 0 1.086 1.084 0.002 0.001 5.306
C9 #27 C10 #29 37 37 0 1.397 1.374 0.023 0.206 5.573
C10 #29 C11 #31 37 37 0 1.390 1.374 0.016 0.094 5.573
C11 #31 C12 #33 37 37 0 1.389 1.374 0.015 0.082 5.573
C12 #33 C13 #34 37 37 0 1.396 1.374 0.022 0.189 5.573
C14 #35 C15 #36 37 37 0 1.380 1.374 0.006 0.015 5.573
C15 #36 C16 #37 37 37 0 1.384 1.374 0.010 0.041 5.573
TOTAL BOND STRAIN ENERGY = 4.8372
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
H1 O1 #1 C3 29 6 37 0 108.811 105.409 3.402 0.180 0.726
C18 C17 #2 H10 37 37 5 0 119.697 120.571 -0.874 0.009 0.563
C18 C17 #2 C16 37 37 37 0 120.401 119.977 0.424 0.003 0.669
H10 C17 #2 C16 5 37 37 0 119.902 120.571 -0.669 0.006 0.563
H2 O2 #3 C11 29 6 37 0 108.793 105.409 3.384 0.178 0.726
C17 C18 #4 C19 37 37 37 0 120.767 119.977 0.790 0.009 0.669
C17 C18 #4 H11 37 37 5 0 119.548 120.571 -1.023 0.013 0.563
C19 C18 #4 H11 37 37 5 0 119.685 120.571 -0.886 0.010 0.563
C1 O3 #5 C13 37 6 37 0 118.059 108.967 9.092 2.481 1.462
C18 C19 #6 H12 37 37 5 0 120.411 120.571 -0.160 0.000 0.563
C18 C19 #6 C14 37 37 37 0 118.381 119.977 -1.596 0.038 0.669
H12 C19 #6 C14 5 37 37 0 121.208 120.571 0.637 0.005 0.563
C20 O4 #7 C7 3 6 1 0 112.351 108.055 4.296 0.362 0.923
O4 C20 #8 O5 6 3 7 0 126.569 124.425 2.144 0.115 1.155
O4 C20 #8 C15 6 3 37 1 107.078 102.881 4.197 0.303 0.808
O5 C20 #8 C15 7 3 37 1 126.352 119.968 6.384 0.627 0.734
O3 C1 #11 C2 6 37 37 0 115.802 116.495 -0.693 0.010 0.968
O3 C1 #11 C6 6 37 37 0 123.161 116.495 6.666 0.899 0.968
C2 C1 #11 C6 37 37 37 0 121.036 119.977 1.059 0.016 0.669
C1 C2 #13 H3 37 37 5 0 119.374 120.571 -1.197 0.018 0.563
C1 C2 #13 C3 37 37 37 0 119.418 119.977 -0.559 0.005 0.669
H3 C2 #13 C3 5 37 37 0 121.206 120.571 0.635 0.005 0.563
O1 C3 #15 C2 6 37 37 0 121.513 116.495 5.018 0.516 0.968
O1 C3 #15 C4 6 37 37 0 117.764 116.495 1.269 0.034 0.968
C2 C3 #15 C4 37 37 37 0 120.723 119.977 0.746 0.008 0.669
C3 C4 #17 H4 37 37 5 0 120.008 120.571 -0.563 0.004 0.563
C3 C4 #17 C5 37 37 37 0 119.758 119.977 -0.219 0.001 0.669
H4 C4 #17 C5 5 37 37 0 120.234 120.571 -0.337 0.001 0.563
C4 C5 #19 H5 37 37 5 0 118.570 120.571 -2.001 0.050 0.563
C4 C5 #19 C6 37 37 37 0 120.619 119.977 0.642 0.006 0.669
H5 C5 #19 C6 5 37 37 0 120.810 120.571 0.239 0.001 0.563
C1 C6 #21 C5 37 37 37 0 118.441 119.977 -1.536 0.035 0.669
C1 C6 #21 C7 37 37 1 0 119.061 120.419 -1.358 0.033 0.803
C5 C6 #21 C7 37 37 1 0 122.454 120.419 2.035 0.072 0.803
O4 C7 #23 C6 6 1 37 0 108.640 107.978 0.662 0.008 0.878
O4 C7 #23 C8 6 1 37 0 108.500 107.978 0.522 0.005 0.878
O4 C7 #23 C14 6 1 37 0 102.533 107.978 -5.445 0.592 0.878
C6 C7 #23 C8 37 1 37 0 111.986 111.315 0.671 0.010 0.986
C6 C7 #23 C14 37 1 37 0 112.330 111.315 1.015 0.022 0.986
C8 C7 #23 C14 37 1 37 0 112.301 111.315 0.986 0.021 0.986
C7 C8 #25 C9 1 37 37 0 122.461 120.419 2.042 0.072 0.803
C7 C8 #25 C13 1 37 37 0 119.014 120.419 -1.405 0.035 0.803
C9 C8 #25 C13 37 37 37 0 118.483 119.977 -1.494 0.033 0.669
H6 C9 #27 C8 5 37 37 0 120.568 120.571 -0.003 0.000 0.563
H6 C9 #27 C10 5 37 37 0 118.635 120.571 -1.936 0.047 0.563
C8 C9 #27 C10 37 37 37 0 120.796 119.977 0.819 0.010 0.669
H7 C10 #29 C9 5 37 37 0 119.265 120.571 -1.306 0.021 0.563
H7 C10 #29 C11 5 37 37 0 121.303 120.571 0.732 0.007 0.563
C9 C10 #29 C11 37 37 37 0 119.431 119.977 -0.546 0.004 0.669
O2 C11 #31 C10 6 37 37 0 121.416 116.495 4.921 0.496 0.968
O2 C11 #31 C12 6 37 37 0 117.818 116.495 1.323 0.037 0.968
C10 C11 #31 C12 37 37 37 0 120.766 119.977 0.789 0.009 0.669
H8 C12 #33 C11 5 37 37 0 119.933 120.571 -0.638 0.005 0.563
H8 C12 #33 C13 5 37 37 0 120.356 120.571 -0.215 0.001 0.563
C11 C12 #33 C13 37 37 37 0 119.708 119.977 -0.269 0.001 0.669
O3 C13 #34 C8 6 37 37 0 123.227 116.495 6.732 0.916 0.968
O3 C13 #34 C12 6 37 37 0 115.964 116.495 -0.531 0.006 0.968
C8 C13 #34 C12 37 37 37 0 120.808 119.977 0.831 0.010 0.669
C19 C14 #35 C7 37 37 1 0 130.738 120.419 10.319 1.740 0.803
C19 C14 #35 C15 37 37 37 0 120.134 119.977 0.157 0.000 0.669
C7 C14 #35 C15 1 37 37 0 109.128 120.419 -11.291 2.421 0.803
C20 C15 #36 C14 3 37 37 1 108.910 114.475 -5.565 0.563 0.798
C20 C15 #36 C16 3 37 37 1 128.308 114.475 13.833 3.024 0.798
C14 C15 #36 C16 37 37 37 0 122.782 119.977 2.805 0.113 0.669
C17 C16 #37 H9 37 37 5 0 121.430 120.571 0.859 0.009 0.563
C17 C16 #37 C15 37 37 37 0 117.535 119.977 -2.442 0.089 0.669
H9 C16 #37 C15 5 37 37 0 121.035 120.571 0.464 0.003 0.563
TOTAL ANGLE STRAIN ENERGY = 16.3822
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
H1 O1 #1 C3 29 6 37 0 108.811 3.402 -0.002 -0.002 0.130
C3 O1 #1 H1 37 6 29 0 108.811 3.402 -0.013 -0.027 0.241
C18 C17 #2 H10 37 37 5 0 119.697 -0.874 0.031 -0.017 0.250
H10 C17 #2 C18 5 37 37 0 119.697 -0.874 0.004 -0.002 0.279
C18 C17 #2 C16 37 37 37 0 120.401 0.424 0.031 -0.014 -0.411
C16 C17 #2 C18 37 37 37 0 120.401 0.424 0.021 -0.009 -0.411
H10 C17 #2 C16 5 37 37 0 119.902 -0.669 0.004 -0.002 0.279
C16 C17 #2 H10 37 37 5 0 119.902 -0.669 0.021 -0.009 0.250
H2 O2 #3 C11 29 6 37 0 108.793 3.384 -0.002 -0.002 0.130
C11 O2 #3 H2 37 6 29 0 108.793 3.384 -0.013 -0.026 0.241
C17 C18 #4 C19 37 37 37 0 120.767 0.790 0.031 -0.025 -0.411
C19 C18 #4 C17 37 37 37 0 120.767 0.790 0.025 -0.020 -0.411
C17 C18 #4 H11 37 37 5 0 119.548 -1.023 0.031 -0.020 0.250
H11 C18 #4 C17 5 37 37 0 119.548 -1.023 0.004 -0.003 0.279
C19 C18 #4 H11 37 37 5 0 119.685 -0.886 0.025 -0.014 0.250
H11 C18 #4 C19 5 37 37 0 119.685 -0.886 0.004 -0.003 0.279
C1 O3 #5 C13 37 6 37 0 118.059 9.092 -0.002 -0.011 0.300
C13 O3 #5 C1 37 6 37 0 118.059 9.092 -0.002 -0.014 0.300
C18 C19 #6 H12 37 37 5 0 120.411 -0.160 0.025 -0.002 0.250
H12 C19 #6 C18 5 37 37 0 120.411 -0.160 0.003 0.000 0.279
C18 C19 #6 C14 37 37 37 0 118.381 -1.596 0.025 0.041 -0.411
C14 C19 #6 C18 37 37 37 0 118.381 -1.596 0.014 0.023 -0.411
H12 C19 #6 C14 5 37 37 0 121.208 0.637 0.003 0.001 0.279
C14 C19 #6 H12 37 37 5 0 121.208 0.637 0.014 0.006 0.250
C20 O4 #7 C7 3 6 1 0 112.351 4.296 0.010 0.026 0.252
C7 O4 #7 C20 1 6 3 0 112.351 4.296 0.037 -0.060 -0.153
O4 C20 #8 O5 6 3 7 0 126.569 2.144 0.010 0.026 0.494
O5 C20 #8 O4 7 3 6 0 126.569 2.144 -0.008 -0.024 0.578
O4 C20 #8 C15 6 3 37 2 107.078 4.197 0.010 0.036 0.350
C15 C20 #8 O4 37 3 6 2 107.078 4.197 -0.002 -0.004 0.175
O5 C20 #8 C15 7 3 37 2 126.352 6.384 -0.008 -0.087 0.707
C15 C20 #8 O5 37 3 7 2 126.352 6.384 -0.002 0.000 0.007
O3 C1 #11 C2 6 37 37 0 115.802 -0.693 -0.002 0.002 0.830
C2 C1 #11 O3 37 37 6 0 115.802 -0.693 0.024 -0.014 0.339
O3 C1 #11 C6 6 37 37 0 123.161 6.666 -0.002 -0.021 0.830
C6 C1 #11 O3 37 37 6 0 123.161 6.666 0.026 0.147 0.339
C2 C1 #11 C6 37 37 37 0 121.036 1.059 0.024 -0.026 -0.411
C6 C1 #11 C2 37 37 37 0 121.036 1.059 0.026 -0.028 -0.411
C1 C2 #13 H3 37 37 5 0 119.374 -1.197 0.024 -0.018 0.250
H3 C2 #13 C1 5 37 37 0 119.374 -1.197 0.001 -0.001 0.279
C1 C2 #13 C3 37 37 37 0 119.418 -0.559 0.024 0.014 -0.411
C3 C2 #13 C1 37 37 37 0 119.418 -0.559 0.015 0.009 -0.411
H3 C2 #13 C3 5 37 37 0 121.206 0.635 0.001 0.001 0.279
C3 C2 #13 H3 37 37 5 0 121.206 0.635 0.015 0.006 0.250
O1 C3 #15 C2 6 37 37 0 121.513 5.018 -0.013 -0.135 0.830
C2 C3 #15 O1 37 37 6 0 121.513 5.018 0.015 0.065 0.339
O1 C3 #15 C4 6 37 37 0 117.764 1.269 -0.013 -0.034 0.830
C4 C3 #15 O1 37 37 6 0 117.764 1.269 0.014 0.016 0.339
C2 C3 #15 C4 37 37 37 0 120.723 0.746 0.015 -0.012 -0.411
C4 C3 #15 C2 37 37 37 0 120.723 0.746 0.014 -0.011 -0.411
C3 C4 #17 H4 37 37 5 0 120.008 -0.563 0.014 -0.005 0.250
H4 C4 #17 C3 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279
C3 C4 #17 C5 37 37 37 0 119.758 -0.219 0.014 0.003 -0.411
C5 C4 #17 C3 37 37 37 0 119.758 -0.219 0.022 0.005 -0.411
H4 C4 #17 C5 5 37 37 0 120.234 -0.337 0.003 -0.001 0.279
C5 C4 #17 H4 37 37 5 0 120.234 -0.337 0.022 -0.005 0.250
C4 C5 #19 H5 37 37 5 0 118.570 -2.001 0.022 -0.028 0.250
H5 C5 #19 C4 5 37 37 0 118.570 -2.001 0.004 -0.006 0.279
C4 C5 #19 C6 37 37 37 0 120.619 0.642 0.022 -0.015 -0.411
C6 C5 #19 C4 37 37 37 0 120.619 0.642 0.033 -0.022 -0.411
H5 C5 #19 C6 5 37 37 0 120.810 0.239 0.004 0.001 0.279
C6 C5 #19 H5 37 37 5 0 120.810 0.239 0.033 0.005 0.250
C1 C6 #21 C5 37 37 37 0 118.441 -1.536 0.026 0.041 -0.411
C5 C6 #21 C1 37 37 37 0 118.441 -1.536 0.033 0.053 -0.411
C1 C6 #21 C7 37 37 1 0 119.061 -1.358 0.026 -0.027 0.311
C7 C6 #21 C1 1 37 37 0 119.061 -1.358 0.031 -0.050 0.485
C5 C6 #21 C7 37 37 1 0 122.454 2.035 0.033 0.053 0.311
C7 C6 #21 C5 1 37 37 0 122.454 2.035 0.031 0.076 0.485
O4 C7 #23 C6 6 1 37 0 108.640 0.662 0.037 0.019 0.310
C6 C7 #23 O4 37 1 6 0 108.640 0.662 0.031 0.008 0.160
O4 C7 #23 C8 6 1 37 0 108.500 0.522 0.037 0.015 0.310
C8 C7 #23 O4 37 1 6 0 108.500 0.522 0.031 0.007 0.160
O4 C7 #23 C14 6 1 37 0 102.533 -5.445 0.037 -0.155 0.310
C14 C7 #23 O4 37 1 6 0 102.533 -5.445 0.011 -0.025 0.160
C6 C7 #23 C8 37 1 37 0 111.986 0.671 0.031 0.015 0.300
C8 C7 #23 C6 37 1 37 0 111.986 0.671 0.031 0.016 0.300
C6 C7 #23 C14 37 1 37 0 112.330 1.015 0.031 0.023 0.300
C14 C7 #23 C6 37 1 37 0 112.330 1.015 0.011 0.009 0.300
C8 C7 #23 C14 37 1 37 0 112.301 0.986 0.031 0.023 0.300
C14 C7 #23 C8 37 1 37 0 112.301 0.986 0.011 0.009 0.300
C7 C8 #25 C9 1 37 37 0 122.461 2.042 0.031 0.077 0.485
C9 C8 #25 C7 37 37 1 0 122.461 2.042 0.034 0.055 0.311
C7 C8 #25 C13 1 37 37 0 119.014 -1.405 0.031 -0.053 0.485
C13 C8 #25 C7 37 37 1 0 119.014 -1.405 0.025 -0.028 0.311
C9 C8 #25 C13 37 37 37 0 118.483 -1.494 0.034 0.053 -0.411
C13 C8 #25 C9 37 37 37 0 118.483 -1.494 0.025 0.039 -0.411
H6 C9 #27 C8 5 37 37 0 120.568 -0.003 0.004 0.000 0.279
C8 C9 #27 H6 37 37 5 0 120.568 -0.003 0.034 0.000 0.250
H6 C9 #27 C10 5 37 37 0 118.635 -1.936 0.004 -0.006 0.279
C10 C9 #27 H6 37 37 5 0 118.635 -1.936 0.023 -0.028 0.250
C8 C9 #27 C10 37 37 37 0 120.796 0.819 0.034 -0.029 -0.411
C10 C9 #27 C8 37 37 37 0 120.796 0.819 0.023 -0.020 -0.411
H7 C10 #29 C9 5 37 37 0 119.265 -1.306 0.002 -0.002 0.279
C9 C10 #29 H7 37 37 5 0 119.265 -1.306 0.023 -0.019 0.250
H7 C10 #29 C11 5 37 37 0 121.303 0.732 0.002 0.001 0.279
C11 C10 #29 H7 37 37 5 0 121.303 0.732 0.016 0.007 0.250
C9 C10 #29 C11 37 37 37 0 119.431 -0.546 0.023 0.013 -0.411
C11 C10 #29 C9 37 37 37 0 119.431 -0.546 0.016 0.009 -0.411
O2 C11 #31 C10 6 37 37 0 121.416 4.921 -0.013 -0.132 0.830
C10 C11 #31 O2 37 37 6 0 121.416 4.921 0.016 0.065 0.339
O2 C11 #31 C12 6 37 37 0 117.818 1.323 -0.013 -0.036 0.830
C12 C11 #31 O2 37 37 6 0 117.818 1.323 0.015 0.016 0.339
C10 C11 #31 C12 37 37 37 0 120.766 0.789 0.016 -0.013 -0.411
C12 C11 #31 C10 37 37 37 0 120.766 0.789 0.015 -0.012 -0.411
H8 C12 #33 C11 5 37 37 0 119.933 -0.638 0.002 -0.001 0.279
C11 C12 #33 H8 37 37 5 0 119.933 -0.638 0.015 -0.006 0.250
H8 C12 #33 C13 5 37 37 0 120.356 -0.215 0.002 0.000 0.279
C13 C12 #33 H8 37 37 5 0 120.356 -0.215 0.022 -0.003 0.250
C11 C12 #33 C13 37 37 37 0 119.708 -0.269 0.015 0.004 -0.411
C13 C12 #33 C11 37 37 37 0 119.708 -0.269 0.022 0.006 -0.411
O3 C13 #34 C8 6 37 37 0 123.227 6.732 -0.002 -0.030 0.830
C8 C13 #34 O3 37 37 6 0 123.227 6.732 0.025 0.146 0.339
O3 C13 #34 C12 6 37 37 0 115.964 -0.531 -0.002 0.002 0.830
C12 C13 #34 O3 37 37 6 0 115.964 -0.531 0.022 -0.010 0.339
C8 C13 #34 C12 37 37 37 0 120.808 0.831 0.025 -0.022 -0.411
C12 C13 #34 C8 37 37 37 0 120.808 0.831 0.022 -0.019 -0.411
C19 C14 #35 C7 37 37 1 0 130.738 10.319 0.014 0.114 0.311
C7 C14 #35 C19 1 37 37 0 130.738 10.319 0.011 0.144 0.485
C19 C14 #35 C15 37 37 37 0 120.134 0.157 0.014 -0.002 -0.411
C15 C14 #35 C19 37 37 37 0 120.134 0.157 0.006 -0.001 -0.411
C7 C14 #35 C15 1 37 37 0 109.128 -11.291 0.011 -0.157 0.485
C15 C14 #35 C7 37 37 1 0 109.128 -11.291 0.006 -0.055 0.311
C20 C15 #36 C14 3 37 37 1 108.910 -5.565 -0.002 0.005 0.179
C14 C15 #36 C20 37 37 3 1 108.910 -5.565 0.006 -0.019 0.217
C20 C15 #36 C16 3 37 37 1 128.308 13.833 -0.002 -0.013 0.179
C16 C15 #36 C20 37 37 3 1 128.308 13.833 0.010 0.077 0.217
C14 C15 #36 C16 37 37 37 0 122.782 2.805 0.006 -0.018 -0.411
C16 C15 #36 C14 37 37 37 0 122.782 2.805 0.010 -0.029 -0.411
C17 C16 #37 H9 37 37 5 0 121.430 0.859 0.021 0.011 0.250
H9 C16 #37 C17 5 37 37 0 121.430 0.859 0.002 0.001 0.279
C17 C16 #37 C15 37 37 37 0 117.535 -2.442 0.021 0.053 -0.411
C15 C16 #37 C17 37 37 37 0 117.535 -2.442 0.010 0.026 -0.411
H9 C16 #37 C15 5 37 37 0 121.035 0.464 0.002 0.000 0.279
C15 C16 #37 H9 37 37 5 0 121.035 0.464 0.010 0.003 0.250
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0749
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C18 C17 H10 C16 #37 37 37 5 37 0.000 0.000 0.015
C18 C17 C16 H10 #28 37 37 37 5 0.000 0.000 0.015
H10 C17 C16 C18 #4 5 37 37 37 0.000 0.000 0.015
C17 C18 C19 H11 #30 37 37 37 5 0.000 0.000 0.015
C17 C18 H11 C19 #6 37 37 5 37 0.000 0.000 0.015
C19 C18 H11 C17 #2 37 37 5 37 0.000 0.000 0.015
C18 C19 H12 C14 #35 37 37 5 37 0.000 0.000 0.015
C18 C19 C14 H12 #32 37 37 37 5 0.000 0.000 0.015
H12 C19 C14 C18 #4 5 37 37 37 0.000 0.000 0.015
O4 C20 O5 C15 #36 6 3 7 37 -0.266 0.000 0.127
O4 C20 C15 O5 #9 6 3 37 7 0.224 0.000 0.127
O5 C20 C15 O4 #7 7 3 37 6 -0.266 0.000 0.127
O3 C1 C2 C6 #21 6 37 37 37 0.341 0.000 0.048
O3 C1 C6 C2 #13 6 37 37 37 -0.367 0.000 0.048
C2 C1 C6 O3 #5 37 37 37 6 0.358 0.000 0.048
C1 C2 H3 C3 #15 37 37 5 37 -0.357 0.000 0.015
C1 C2 C3 H3 #14 37 37 37 5 0.357 0.000 0.015
H3 C2 C3 C1 #11 5 37 37 37 -0.364 0.000 0.015
O1 C3 C2 C4 #17 6 37 37 37 0.000 0.000 0.048
O1 C3 C4 C2 #13 6 37 37 37 0.000 0.000 0.048
C2 C3 C4 O1 #1 37 37 37 6 0.000 0.000 0.048
C3 C4 H4 C5 #19 37 37 5 37 0.084 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 -0.084 0.000 0.015
H4 C4 C5 C3 #15 5 37 37 37 0.084 0.000 0.015
C4 C5 H5 C6 #21 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015
H5 C5 C6 C4 #17 5 37 37 37 0.000 0.000 0.015
C1 C6 C5 C7 #23 37 37 37 1 2.050 0.004 0.040
C1 C6 C7 C5 #19 37 37 1 37 -2.062 0.004 0.040
C5 C6 C7 C1 #11 37 37 1 37 2.136 0.004 0.040
C7 C8 C9 C13 #34 1 37 37 37 2.078 0.004 0.040
C7 C8 C13 C9 #27 1 37 37 37 -2.005 0.004 0.040
C9 C8 C13 C7 #23 37 37 37 1 1.995 0.003 0.040
H6 C9 C8 C10 #29 5 37 37 37 0.000 0.000 0.015
H6 C9 C10 C8 #25 5 37 37 37 0.000 0.000 0.015
C8 C9 C10 H6 #20 37 37 37 5 0.000 0.000 0.015
H7 C10 C9 C11 #31 5 37 37 37 -0.178 0.000 0.015
H7 C10 C11 C9 #27 5 37 37 37 0.182 0.000 0.015
C9 C10 C11 H7 #22 37 37 37 5 -0.178 0.000 0.015
O2 C11 C10 C12 #33 6 37 37 37 0.061 0.000 0.048
O2 C11 C12 C10 #29 6 37 37 37 -0.059 0.000 0.048
C10 C11 C12 O2 #3 37 37 37 6 0.060 0.000 0.048
H8 C12 C11 C13 #34 5 37 37 37 0.502 0.000 0.015
H8 C12 C13 C11 #31 5 37 37 37 -0.505 0.000 0.015
C11 C12 C13 H8 #24 37 37 37 5 0.501 0.000 0.015
O3 C13 C8 C12 #33 6 37 37 37 0.298 0.000 0.048
O3 C13 C12 C8 #25 6 37 37 37 -0.278 0.000 0.048
C8 C13 C12 O3 #5 37 37 37 6 0.291 0.000 0.048
C19 C14 C7 C15 #36 37 37 1 37 0.000 0.000 0.040
C19 C14 C15 C7 #23 37 37 37 1 0.000 0.000 0.040
C7 C14 C15 C19 #6 1 37 37 37 0.000 0.000 0.040
C20 C15 C14 C16 #37 3 37 37 37 0.076 0.000 0.027
C20 C15 C16 C14 #35 3 37 37 37 -0.092 0.000 0.027
C14 C15 C16 C20 #8 37 37 37 3 0.086 0.000 0.027
C17 C16 H9 C15 #36 37 37 5 37 0.000 0.000 0.015
C17 C16 C15 H9 #26 37 37 37 5 0.000 0.000 0.015
H9 C16 C15 C17 #2 5 37 37 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0239
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C3 #15 C2 #13 C1 6 37 37 37 0 -179.753 0.000 0.000 7.000 0.000
O1 C3 #15 C2 #13 H3 6 37 37 5 0 -0.171 0.000 0.000 7.000 0.000
O1 C3 #15 C4 #17 H4 6 37 37 5 0 0.114 0.000 0.000 7.000 0.000
O1 C3 #15 C4 #17 C5 6 37 37 37 0 -179.789 0.000 0.000 7.000 0.000
C17 C18 #4 C19 #6 H12 37 37 37 5 0 179.960 0.000 0.000 7.000 0.000
C17 C18 #4 C19 #6 C14 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C17 C16 #37 C15 #36 C20 37 37 37 3 0 179.901 0.000 0.000 7.000 0.000
C17 C16 #37 C15 #36 C14 37 37 37 37 0 0.011 0.000 0.000 7.000 0.000
O2 C11 #31 C10 #29 H7 6 37 37 5 0 -0.068 0.000 0.000 7.000 0.000
O2 C11 #31 C10 #29 C9 6 37 37 37 0 179.723 0.000 0.000 7.000 0.000
O2 C11 #31 C12 #33 H8 6 37 37 5 0 0.240 0.000 0.000 7.000 0.000
O2 C11 #31 C12 #33 C13 6 37 37 37 0 179.662 0.000 0.000 7.000 0.000
C18 C17 #2 C16 #37 H9 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000
C18 C17 #2 C16 #37 C15 37 37 37 37 0 -0.019 0.000 0.000 7.000 0.000
C18 C19 #6 C14 #35 C7 37 37 37 1 0 179.976 0.000 0.000 7.000 0.000
C18 C19 #6 C14 #35 C15 37 37 37 37 0 -0.011 0.000 0.000 7.000 0.000
O3 C1 #11 C2 #13 H3 6 37 37 5 0 0.105 0.000 0.000 7.000 0.000
O3 C1 #11 C2 #13 C3 6 37 37 37 0 179.695 0.000 0.000 7.000 0.000
O3 C1 #11 C6 #21 C5 6 37 37 37 0 -179.711 0.000 0.000 7.000 0.000
O3 C1 #11 C6 #21 C7 6 37 37 1 0 2.634 0.015 0.000 7.000 0.000
O3 C13 #34 C8 #25 C7 6 37 37 1 0 -2.831 0.017 0.000 7.000 0.000
O3 C13 #34 C8 #25 C9 6 37 37 37 0 179.450 0.001 0.000 7.000 0.000
O3 C13 #34 C12 #33 H8 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000
O3 C13 #34 C12 #33 C11 6 37 37 37 0 -179.419 0.001 0.000 7.000 0.000
C19 C18 #4 C17 #2 H10 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C19 C18 #4 C17 #2 C16 37 37 37 37 0 0.012 0.000 0.000 7.000 0.000
C19 C14 #35 C7 #23 O4 37 37 1 6 0 179.981 0.000 0.000 0.000 0.150
C19 C14 #35 C7 #23 C6 37 37 1 37 0 -63.578 0.002 0.000 0.000 0.200
C19 C14 #35 C7 #23 C8 37 37 1 37 0 63.717 0.002 0.000 0.000 0.200
C19 C14 #35 C15 #36 C20 37 37 37 3 0 -179.905 0.000 0.000 7.000 0.000
C19 C14 #35 C15 #36 C16 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
O4 C20 #8 C15 #36 C14 6 3 37 37 1 -0.142 0.000 0.000 1.743 0.000
O4 C20 #8 C15 #36 C16 6 3 37 37 1 179.955 0.000 0.000 1.743 0.000
O4 C7 #23 C6 #21 C1 6 1 37 37 0 -139.977 0.113 0.000 0.000 0.150
O4 C7 #23 C6 #21 C5 6 1 37 37 0 42.467 0.029 0.000 0.000 0.150
O4 C7 #23 C8 #25 C9 6 1 37 37 0 -42.225 0.030 0.000 0.000 0.150
O4 C7 #23 C8 #25 C13 6 1 37 37 0 140.151 0.112 0.000 0.000 0.150
O4 C7 #23 C14 #35 C15 6 1 37 37 5 -0.030 0.000 0.000 0.000 0.000
C20 O4 #7 C7 #23 C6 3 6 1 37 0 -119.123 0.200 0.000 0.000 0.200
C20 O4 #7 C7 #23 C8 3 6 1 37 0 118.905 0.200 0.000 0.000 0.200
C20 O4 #7 C7 #23 C14 3 6 1 37 5 -0.061 0.400 0.000 -0.200 0.400
C20 C15 #36 C14 #35 C7 3 37 37 1 5 0.105 0.000 0.000 6.000 0.000
C20 C15 #36 C16 #37 H9 3 37 37 5 0 -0.129 0.000 0.000 7.000 0.000
O5 C20 #8 O4 #7 C7 7 3 6 1 0 -179.596 0.000 0.682 7.184 -0.935
O5 C20 #8 C15 #36 C14 7 3 37 37 1 179.580 0.000 0.000 2.256 0.000
O5 C20 #8 C15 #36 C16 7 3 37 37 1 -0.323 0.000 0.000 2.256 0.000
H1 O1 #1 C3 #15 C2 29 6 37 37 0 1.893 0.003 0.000 2.801 0.000
H1 O1 #1 C3 #15 C4 29 6 37 37 0 -178.074 0.003 0.000 2.801 0.000
C1 O3 #5 C13 #34 C8 37 6 37 37 0 -16.455 0.257 0.000 3.200 0.000
C1 O3 #5 C13 #34 C12 37 6 37 37 0 163.876 0.247 0.000 3.200 0.000
C1 C2 #13 C3 #15 C4 37 37 37 37 0 0.212 0.000 0.000 7.000 0.000
C1 C6 #21 C5 #19 C4 37 37 37 37 0 -0.252 0.000 0.000 7.000 0.000
C1 C6 #21 C5 #19 H5 37 37 37 5 0 179.806 0.000 0.000 7.000 0.000
C1 C6 #21 C7 #23 C8 37 37 1 37 0 -20.154 0.149 0.000 0.000 0.200
C1 C6 #21 C7 #23 C14 37 37 1 37 0 107.309 0.179 0.000 0.000 0.200
H2 O2 #3 C11 #31 C10 29 6 37 37 0 1.796 0.003 0.000 2.801 0.000
H2 O2 #3 C11 #31 C12 29 6 37 37 0 -178.135 0.003 0.000 2.801 0.000
C2 C1 #11 O3 #5 C13 37 37 6 37 0 -163.850 0.248 0.000 3.200 0.000
C2 C1 #11 C6 #21 C5 37 37 37 37 0 0.717 0.001 0.000 7.000 0.000
C2 C1 #11 C6 #21 C7 37 37 37 1 0 -176.938 0.020 0.000 7.000 0.000
C2 C3 #15 C4 #17 H4 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000
C2 C3 #15 C4 #17 C5 37 37 37 37 0 0.244 0.000 0.000 7.000 0.000
H3 C2 #13 C1 #11 C6 5 37 37 37 0 179.708 0.000 0.000 7.000 0.000
H3 C2 #13 C3 #15 C4 5 37 37 37 0 179.795 0.000 0.000 7.000 0.000
C3 C2 #13 C1 #11 C6 37 37 37 37 0 -0.702 0.001 0.000 7.000 0.000
C3 C4 #17 C5 #19 H5 37 37 37 5 0 179.721 0.000 0.000 7.000 0.000
C3 C4 #17 C5 #19 C6 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000
H4 C4 #17 C5 #19 H5 5 37 37 5 0 -0.182 0.000 0.000 7.000 0.000
H4 C4 #17 C5 #19 C6 5 37 37 37 0 179.875 0.000 0.000 7.000 0.000
C4 C5 #19 C6 #21 C7 37 37 37 1 0 177.319 0.015 0.000 7.000 0.000
H5 C5 #19 C6 #21 C7 5 37 37 1 0 -2.623 0.015 0.000 7.000 0.000
C5 C6 #21 C7 #23 C8 37 37 1 37 0 162.290 0.040 0.000 0.000 0.200
C5 C6 #21 C7 #23 C14 37 37 1 37 0 -70.247 0.014 0.000 0.000 0.200
H6 C9 #27 C8 #25 C7 5 37 37 1 0 2.614 0.015 0.000 7.000 0.000
H6 C9 #27 C8 #25 C13 5 37 37 37 0 -179.750 0.000 0.000 7.000 0.000
H6 C9 #27 C10 #29 H7 5 37 37 5 0 0.161 0.000 0.000 7.000 0.000
H6 C9 #27 C10 #29 C11 5 37 37 37 0 -179.635 0.000 0.000 7.000 0.000
C6 C1 #11 O3 #5 C13 37 37 6 37 0 16.557 0.260 0.000 3.200 0.000
C6 C7 #23 C8 #25 C9 37 1 37 37 0 -162.130 0.041 0.000 0.000 0.200
C6 C7 #23 C8 #25 C13 37 1 37 37 0 20.246 0.149 0.000 0.000 0.200
C6 C7 #23 C14 #35 C15 37 1 37 37 0 116.411 0.198 0.000 0.000 0.200
H7 C10 #29 C9 #27 C8 5 37 37 37 0 -179.861 0.000 0.000 7.000 0.000
H7 C10 #29 C11 #31 C12 5 37 37 37 0 179.861 0.000 0.000 7.000 0.000
C7 O4 #7 C20 #8 C15 1 6 3 37 2 0.125 0.000 0.000 5.500 0.000
C7 C8 #25 C9 #27 C10 1 37 37 37 0 -177.364 0.015 0.000 7.000 0.000
C7 C8 #25 C13 #34 C12 1 37 37 37 0 176.821 0.022 0.000 7.000 0.000
C7 C14 #35 C19 #6 H12 1 37 37 5 0 0.020 0.000 0.000 7.000 0.000
C7 C14 #35 C15 #36 C16 1 37 37 37 0 -179.986 0.000 0.000 7.000 0.000
H8 C12 #33 C11 #31 C10 5 37 37 37 0 -179.691 0.000 0.000 7.000 0.000
H8 C12 #33 C13 #34 C8 5 37 37 37 0 -179.676 0.000 0.000 7.000 0.000
C8 C7 #23 C14 #35 C15 37 1 37 37 0 -116.294 0.198 0.000 0.000 0.200
C8 C9 #27 C10 #29 C11 37 37 37 37 0 0.344 0.000 0.000 7.000 0.000
C8 C13 #34 C12 #33 C11 37 37 37 37 0 0.905 0.002 0.000 7.000 0.000
H9 C16 #37 C17 #2 H10 5 37 37 5 0 -0.027 0.000 0.000 7.000 0.000
H9 C16 #37 C15 #36 C14 5 37 37 37 0 179.981 0.000 0.000 7.000 0.000
C9 C8 #25 C7 #23 C14 37 37 1 37 0 70.392 0.014 0.000 0.000 0.200
C9 C8 #25 C13 #34 C12 37 37 37 37 0 -0.897 0.002 0.000 7.000 0.000
C9 C10 #29 C11 #31 C12 37 37 37 37 0 -0.347 0.000 0.000 7.000 0.000
H10 C17 #2 C18 #4 H11 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
H10 C17 #2 C16 #37 C15 5 37 37 37 0 179.943 0.000 0.000 7.000 0.000
C10 C9 #27 C8 #25 C13 37 37 37 37 0 0.272 0.000 0.000 7.000 0.000
C10 C11 #31 C12 #33 C13 37 37 37 37 0 -0.270 0.000 0.000 7.000 0.000
H11 C18 #4 C17 #2 C16 5 37 37 37 0 179.949 0.000 0.000 7.000 0.000
H11 C18 #4 C19 #6 H12 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000
H11 C18 #4 C19 #6 C14 5 37 37 37 0 -179.934 0.000 0.000 7.000 0.000
H12 C19 #6 C14 #35 C15 5 37 37 37 0 -179.968 0.000 0.000 7.000 0.000
C13 C8 #25 C7 #23 C14 37 37 1 37 0 -107.232 0.178 0.000 0.000 0.200
TOTAL TORSION STRAIN ENERGY = 3.4159
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
23.774 51.765 105.627 -53.863 -28.003 0.012
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C19 #6 O3 #5 4.015 -0.062 0.048 -0.110 2.022 3.936 0.063
O4 #7 O3 #5 4.122 -0.047 0.011 -0.058 5.647 3.558 0.076
O4 #7 C19 #6 3.675 -0.047 0.149 -0.196 4.313 3.936 0.063
C20 #8 C17 #2 3.775 -0.042 0.186 -0.228 -6.191 4.095 0.067
C20 #8 C18 #4 4.185 -0.065 0.051 -0.116 -7.454 4.095 0.067
C20 #8 C19 #6 3.624 0.008 0.304 -0.297 -6.444 4.095 0.067
O5 #9 C17 #2 4.406 -0.043 0.013 -0.056 6.372 3.916 0.061
C1 #11 O1 #1 3.666 -0.046 0.153 -0.199 -2.944 3.936 0.063
C1 #11 C19 #6 3.855 -0.040 0.195 -0.235 -1.052 4.193 0.068
C1 #11 O4 #7 3.614 -0.036 0.182 -0.219 -2.411 3.936 0.063
C1 #11 C20 #8 4.691 -0.043 0.011 -0.055 3.662 4.095 0.067
C2 #13 H1 #10 2.417 0.943 1.513 -0.571 -6.813 3.403 0.031
H3 #14 O1 #1 2.674 0.191 0.481 -0.290 -7.302 3.325 0.035
H3 #14 O3 #5 2.545 0.416 0.815 -0.399 -2.375 3.325 0.035
H3 #14 H1 #10 2.268 0.095 0.259 -0.163 9.671 2.792 0.021
C3 #15 O3 #5 3.628 -0.039 0.174 -0.213 -0.922 3.936 0.063
H4 #16 O1 #1 2.581 0.340 0.705 -0.365 -7.562 3.325 0.035
H4 #16 C1 #11 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025
H4 #16 C2 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
C4 #17 O3 #5 4.158 -0.057 0.031 -0.088 1.953 3.936 0.063
C4 #17 O4 #7 4.249 -0.053 0.023 -0.076 4.982 3.936 0.063
C4 #17 H1 #10 3.164 -0.022 0.078 -0.101 -5.231 3.403 0.031
C4 #17 C1 #11 2.785 4.091 5.982 -1.892 -1.087 4.193 0.068
C4 #17 H3 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #18 O4 #7 2.673 0.192 0.483 -0.291 -7.865 3.325 0.035
H5 #18 C20 #8 3.014 0.080 0.265 -0.185 10.304 3.633 0.027
H5 #18 C1 #11 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025
H5 #18 C2 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #18 C3 #15 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025
H5 #18 H4 #16 2.464 0.063 0.208 -0.145 2.229 2.970 0.022
C5 #19 O1 #1 3.637 -0.041 0.169 -0.210 5.396 3.936 0.063
C5 #19 O3 #5 3.697 -0.051 0.138 -0.189 1.645 3.936 0.063
C5 #19 C19 #6 3.977 -0.059 0.132 -0.192 1.856 4.193 0.068
C5 #19 O4 #7 2.896 1.247 2.160 -0.913 5.453 3.936 0.063
C5 #19 C20 #8 3.587 0.027 0.344 -0.317 -8.679 4.095 0.067
C5 #19 O5 #9 4.452 -0.041 0.011 -0.052 6.306 3.916 0.061
C5 #19 C2 #13 2.791 4.009 5.876 -1.867 1.972 4.193 0.068
C5 #19 H3 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #20 O4 #7 2.664 0.204 0.501 -0.297 -7.891 3.325 0.035
H6 #20 C20 #8 3.002 0.088 0.278 -0.190 10.344 3.633 0.027
C6 #21 O1 #1 4.165 -0.056 0.030 -0.087 6.020 3.936 0.063
C6 #21 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068
C6 #21 C19 #6 3.262 0.633 1.324 -0.691 1.619 4.193 0.068
C6 #21 C20 #8 3.386 0.210 0.670 -0.460 -6.592 4.095 0.067
C6 #21 O5 #9 4.463 -0.041 0.011 -0.052 6.019 3.916 0.061
C6 #21 H3 #14 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025
C6 #21 C3 #15 2.802 3.860 5.682 -1.821 -1.034 4.193 0.068
C6 #21 H4 #16 3.421 -0.007 0.089 -0.096 -1.545 3.793 0.025
H7 #22 O2 #3 2.675 0.190 0.480 -0.290 -7.301 3.325 0.035
H7 #22 H2 #12 2.267 0.096 0.260 -0.164 9.675 2.792 0.021
H7 #22 H6 #20 2.450 0.072 0.222 -0.151 2.242 2.970 0.022
C7 #23 C17 #2 4.253 -0.062 0.038 -0.100 -8.224 4.075 0.067
C7 #23 C18 #4 3.844 -0.056 0.139 -0.195 -6.816 4.075 0.067
C7 #23 O3 #5 2.894 0.771 1.526 -0.755 -9.917 3.771 0.068
C7 #23 O5 #9 3.516 -0.053 0.148 -0.202 -28.285 3.747 0.067
C7 #23 C2 #13 3.811 -0.051 0.154 -0.206 -6.874 4.075 0.067
C7 #23 C3 #15 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067
C7 #23 C4 #17 3.841 -0.055 0.140 -0.196 -6.822 4.075 0.067
C7 #23 H5 #18 2.800 0.261 0.546 -0.286 9.312 3.599 0.028
C7 #23 H6 #20 2.798 0.264 0.552 -0.287 9.321 3.599 0.028
H8 #24 O2 #3 2.580 0.341 0.707 -0.365 -7.564 3.325 0.035
H8 #24 O3 #5 2.564 0.374 0.755 -0.381 -2.358 3.325 0.035
H8 #24 C1 #11 3.909 -0.024 0.017 -0.040 1.038 3.793 0.025
C8 #25 O2 #3 4.164 -0.056 0.030 -0.087 6.022 3.936 0.063
C8 #25 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068
C8 #25 C19 #6 3.263 0.631 1.321 -0.690 1.618 4.193 0.068
C8 #25 C20 #8 3.383 0.214 0.678 -0.463 -6.598 4.095 0.067
C8 #25 O5 #9 4.455 -0.041 0.011 -0.052 6.029 3.916 0.061
C8 #25 C1 #11 2.808 3.778 5.574 -1.796 -1.032 4.193 0.068
C8 #25 C2 #13 4.196 -0.068 0.067 -0.135 1.683 4.193 0.068
C8 #25 C5 #19 3.826 -0.033 0.214 -0.247 1.383 4.193 0.068
C8 #25 H7 #22 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025
C8 #25 H8 #24 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025
H9 #26 C18 #4 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #26 C19 #6 3.912 -0.024 0.016 -0.040 -1.886 3.793 0.025
H9 #26 C20 #8 2.854 0.221 0.484 -0.263 8.155 3.633 0.027
H9 #26 O5 #9 2.878 0.013 0.182 -0.169 -9.696 3.280 0.036
C9 #27 O2 #3 3.665 -0.046 0.154 -0.200 5.355 3.936 0.063
C9 #27 O3 #5 3.698 -0.051 0.138 -0.188 1.645 3.936 0.063
C9 #27 C19 #6 3.981 -0.060 0.131 -0.190 1.854 4.193 0.068
C9 #27 O4 #7 2.892 1.265 2.185 -0.920 5.460 3.936 0.063
C9 #27 C20 #8 3.581 0.030 0.351 -0.320 -8.694 4.095 0.067
C9 #27 O5 #9 4.437 -0.042 0.012 -0.054 6.328 3.916 0.061
C9 #27 C1 #11 4.205 -0.068 0.065 -0.133 -0.966 4.193 0.068
C9 #27 C6 #21 3.826 -0.033 0.213 -0.246 1.383 4.193 0.068
C9 #27 H8 #24 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #28 C19 #6 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025
H10 #28 H9 #26 2.504 0.043 0.174 -0.131 2.194 2.970 0.022
C10 #29 O3 #5 4.163 -0.056 0.030 -0.087 1.951 3.936 0.063
C10 #29 O4 #7 4.247 -0.053 0.023 -0.076 4.984 3.936 0.063
C10 #29 H2 #12 2.415 0.952 1.525 -0.574 -6.819 3.403 0.031
C10 #29 C7 #23 3.845 -0.056 0.139 -0.195 -6.815 4.075 0.067
C10 #29 H8 #24 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H11 #30 H10 #28 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
C11 #31 O3 #5 3.629 -0.039 0.173 -0.213 -0.921 3.936 0.063
C11 #31 C1 #11 4.749 -0.047 0.013 -0.060 0.471 4.193 0.068
C11 #31 H6 #20 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025
C11 #31 C7 #23 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067
C11 #31 C8 #25 2.801 3.874 5.700 -1.826 -1.034 4.193 0.068
H12 #32 C17 #2 3.423 -0.008 0.088 -0.096 -1.613 3.793 0.025
H12 #32 O3 #5 3.412 -0.034 0.025 -0.060 -2.374 3.325 0.035
H12 #32 C1 #11 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025
H12 #32 C6 #21 3.270 0.023 0.152 -0.129 -2.153 3.793 0.025
H12 #32 C7 #23 2.936 0.117 0.328 -0.211 8.890 3.599 0.028
H12 #32 C8 #25 3.272 0.023 0.151 -0.128 -2.151 3.793 0.025
H12 #32 H11 #30 2.488 0.050 0.187 -0.136 2.208 2.970 0.022
C12 #33 C1 #11 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068
C12 #33 H2 #12 3.164 -0.022 0.078 -0.101 -5.230 3.403 0.031
C12 #33 C2 #13 4.645 -0.051 0.018 -0.069 1.591 4.193 0.068
C12 #33 H6 #20 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
C12 #33 C6 #21 4.194 -0.068 0.068 -0.135 1.684 4.193 0.068
C12 #33 H7 #22 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
C12 #33 C7 #23 3.808 -0.051 0.156 -0.207 -6.880 4.075 0.067
C12 #33 C9 #27 2.786 4.076 5.963 -1.887 1.976 4.193 0.068
C13 #34 O2 #3 3.637 -0.041 0.169 -0.210 -2.968 3.936 0.063
C13 #34 C19 #6 3.854 -0.040 0.195 -0.235 -1.053 4.193 0.068
C13 #34 O4 #7 3.613 -0.036 0.183 -0.219 -2.412 3.936 0.063
C13 #34 C20 #8 4.689 -0.044 0.011 -0.055 3.664 4.095 0.067
C13 #34 C2 #13 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068
C13 #34 H3 #14 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025
C13 #34 C3 #15 4.748 -0.047 0.013 -0.060 0.471 4.193 0.068
C13 #34 C5 #19 4.204 -0.068 0.066 -0.133 -0.966 4.193 0.068
C13 #34 H6 #20 3.407 -0.005 0.093 -0.099 0.891 3.793 0.025
C13 #34 C6 #21 2.808 3.785 5.583 -1.798 -1.032 4.193 0.068
C13 #34 H7 #22 3.877 -0.024 0.019 -0.043 1.046 3.793 0.025
C13 #34 C10 #29 2.791 4.008 5.875 -1.867 -1.085 4.193 0.068
C13 #34 H12 #32 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025
C14 #35 C17 #2 2.778 4.204 6.130 -1.926 1.896 4.193 0.068
C14 #35 O3 #5 3.813 -0.060 0.094 -0.154 2.035 3.936 0.063
C14 #35 O5 #9 3.477 0.002 0.266 -0.264 5.776 3.916 0.061
C14 #35 C1 #11 3.474 0.204 0.664 -0.460 -0.837 4.193 0.068
C14 #35 C2 #13 4.662 -0.051 0.017 -0.068 1.517 4.193 0.068
C14 #35 C4 #17 4.466 -0.060 0.030 -0.090 1.583 4.193 0.068
C14 #35 H5 #18 3.194 0.050 0.200 -0.150 -2.203 3.793 0.025
C14 #35 C5 #19 3.207 0.808 1.578 -0.770 1.646 4.193 0.068
C14 #35 H6 #20 3.193 0.050 0.201 -0.150 -2.204 3.793 0.025
C14 #35 H9 #26 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025
C14 #35 C9 #27 3.209 0.801 1.568 -0.767 1.645 4.193 0.068
C14 #35 H10 #28 3.865 -0.024 0.019 -0.043 -1.826 3.793 0.025
C14 #35 C10 #29 4.470 -0.060 0.030 -0.089 1.581 4.193 0.068
C14 #35 H11 #30 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025
C14 #35 C12 #33 4.657 -0.051 0.017 -0.068 1.519 4.193 0.068
C14 #35 C13 #34 3.473 0.206 0.667 -0.461 -0.837 4.193 0.068
C15 #36 C18 #4 2.746 4.680 6.750 -2.069 -1.152 4.193 0.068
C15 #36 C1 #11 4.617 -0.053 0.019 -0.072 0.506 4.193 0.068
C15 #36 H5 #18 3.307 0.014 0.134 -0.120 1.279 3.793 0.025
C15 #36 C5 #19 3.741 -0.005 0.280 -0.285 -1.133 4.193 0.068
C15 #36 H6 #20 3.303 0.014 0.135 -0.121 1.280 3.793 0.025
C15 #36 C6 #21 3.417 0.288 0.800 -0.512 -0.889 4.193 0.068
C15 #36 C8 #25 3.416 0.289 0.802 -0.513 -0.889 4.193 0.068
C15 #36 C9 #27 3.741 -0.005 0.281 -0.285 -1.133 4.193 0.068
C15 #36 H10 #28 3.370 0.001 0.107 -0.106 0.942 3.793 0.025
C15 #36 H11 #30 3.835 -0.024 0.021 -0.046 1.105 3.793 0.025
C15 #36 H12 #32 3.391 -0.003 0.099 -0.102 0.936 3.793 0.025
C15 #36 C13 #34 4.615 -0.053 0.019 -0.072 0.506 4.193 0.068
C16 #37 C19 #6 2.827 3.541 5.264 -1.723 1.948 4.193 0.068
C16 #37 O4 #7 3.617 -0.037 0.181 -0.218 4.381 3.936 0.063
C16 #37 O5 #9 3.035 0.601 1.237 -0.636 6.903 3.916 0.061
C16 #37 C5 #19 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068
C16 #37 C6 #21 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068
C16 #37 C7 #23 3.676 -0.020 0.240 -0.260 -7.123 4.075 0.067
C16 #37 C8 #25 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068
C16 #37 C9 #27 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068
C16 #37 H11 #30 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
C16 #37 H12 #32 3.914 -0.024 0.016 -0.040 -1.885 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI 981051408
New Structure Name/Conformational Index: CUGBEL
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 10
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 C=C
C9 #9 C=ON N10 #10 NC=O O11 #11 OC=C C12 #12 CR
C13 #13 CR C14 #14 CSP N15 #15 NSP O16 #16 O=CN
H4 #17 HC H41 #18 HC H5 #19 HC H51 #20 HC
H6 #21 HC H61 #22 HC H7 #23 HC H71 #24 HC
H10 #25 HNCO H12 #26 HC H121 #27 HC H13 #28 HC
H131 #29 HC H132 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 2
C9 #9 3 N10 #10 10 O11 #11 6 C12 #12 1
C13 #13 1 C14 #14 4 N15 #15 42 O16 #16 7
H4 #17 5 H41 #18 5 H5 #19 5 H51 #20 5
H6 #21 5 H61 #22 5 H7 #23 5 H71 #24 5
H10 #25 28 H12 #26 5 H121 #27 5 H13 #28 5
H131 #29 5 H132 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 N10 #10 0.000 O11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 O16 #16 0.000
H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000
H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000
H10 #25 0.000 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000
H131 #29 0.000 H132 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.186 C2 #2 0.065 C3 #3 -0.138 C4 #4 0.138
C5 #5 0.000 C6 #6 0.000 C7 #7 0.138 C8 #8 -0.124
C9 #9 0.616 N10 #10 -0.539 O11 #11 -0.357 C12 #12 0.280
C13 #13 0.000 C14 #14 0.492 N15 #15 -0.557 O16 #16 -0.570
H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000
H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000
H10 #25 0.370 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000
H131 #29 0.000 H132 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -6.31515
Bond Stretching 2.23452
Angle Bending 5.28145
Out-of-Plane Bending 0.01082
Stretch-Bend 0.26033
Bond Torsion
Rotatable Bonds 2.40140
Ring Bonds -9.32948
Total Torsion -6.92807
Nonbonded
vdW Repulsion 55.42766
vdW Attraction -30.36725
Net vdW 25.06041
Electrostatic -32.23461
RMS gradient = 4.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 0 1.347 1.333 0.014 0.135 9.505
C1 #1 N10 #10 2 10 0 1.367 1.362 0.005 0.009 6.329
C1 #1 O11 #11 2 6 0 1.375 1.373 0.002 0.001 5.520
C2 #2 C3 #3 2 2 1 1.469 1.430 0.039 0.534 5.310
C2 #2 C14 #14 2 4 1 1.428 1.415 0.013 0.066 5.657
C3 #3 C4 #4 2 1 0 1.515 1.482 0.033 0.332 4.539
C3 #3 C8 #8 2 2 0 1.352 1.333 0.019 0.238 9.505
C4 #4 C5 #5 1 1 0 1.532 1.508 0.024 0.165 4.258
C4 #4 H4 #17 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #4 H41 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.062 4.258
C5 #5 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H51 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #6 C7 #7 1 1 0 1.529 1.508 0.021 0.127 4.258
C6 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 C8 #8 1 2 0 1.504 1.482 0.022 0.147 4.539
C7 #7 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 H71 #24 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #8 C9 #9 2 3 1 1.496 1.468 0.028 0.248 4.565
C9 #9 N10 #10 3 10 0 1.368 1.369 -0.001 0.000 5.829
C9 #9 O16 #16 3 7 0 1.225 1.222 0.003 0.010 12.950
N10 #10 H10 #25 10 28 0 1.011 1.015 -0.004 0.007 6.663
O11 #11 C12 #12 6 1 0 1.433 1.418 0.015 0.075 5.047
C12 #12 C13 #13 1 1 0 1.517 1.508 0.009 0.024 4.258
C12 #12 H12 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C12 #12 H121 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #13 H131 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C13 #13 H132 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 N15 #15 4 42 0 1.161 1.160 0.001 0.001 16.582
TOTAL BOND STRAIN ENERGY = 2.2345
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N10 2 2 10 0 120.817 120.828 -0.011 0.000 1.003
C2 C1 #1 O11 2 2 6 0 123.710 121.267 2.443 0.144 1.117
N10 C1 #1 O11 10 2 6 0 115.345 115.921 -0.576 0.010 1.311
C1 C2 #2 C3 2 2 2 1 118.983 121.550 -2.567 0.110 0.747
C1 C2 #2 C14 2 2 4 1 120.144 121.053 -0.909 0.016 0.902
C3 C2 #2 C14 2 2 4 2 120.873 119.794 1.079 0.023 0.889
C2 C3 #3 C4 2 2 1 1 118.692 116.929 1.763 0.046 0.684
C2 C3 #3 C8 2 2 2 1 120.197 121.550 -1.353 0.030 0.747
C4 C3 #3 C8 1 2 2 0 121.111 122.141 -1.030 0.016 0.672
C3 C4 #4 C5 2 1 1 0 113.788 109.445 4.343 0.295 0.736
C3 C4 #4 H4 2 1 5 0 108.560 110.292 -1.732 0.042 0.632
C3 C4 #4 H41 2 1 5 0 110.599 110.292 0.307 0.001 0.632
C5 C4 #4 H4 1 1 5 0 108.953 110.549 -1.596 0.036 0.636
C5 C4 #4 H41 1 1 5 0 107.409 110.549 -3.140 0.140 0.636
H4 C4 #4 H41 5 1 5 0 107.331 108.836 -1.505 0.026 0.516
C4 C5 #5 C6 1 1 1 0 111.222 109.608 1.614 0.048 0.851
C4 C5 #5 H5 1 1 5 0 109.591 110.549 -0.958 0.013 0.636
C4 C5 #5 H51 1 1 5 0 109.563 110.549 -0.986 0.014 0.636
C6 C5 #5 H5 1 1 5 0 110.105 110.549 -0.444 0.003 0.636
C6 C5 #5 H51 1 1 5 0 109.416 110.549 -1.133 0.018 0.636
H5 C5 #5 H51 5 1 5 0 106.842 108.836 -1.994 0.046 0.516
C5 C6 #6 C7 1 1 1 0 110.867 109.608 1.259 0.029 0.851
C5 C6 #6 H6 1 1 5 0 110.160 110.549 -0.389 0.002 0.636
C5 C6 #6 H61 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
C7 C6 #6 H6 1 1 5 0 109.672 110.549 -0.877 0.011 0.636
C7 C6 #6 H61 1 1 5 0 109.689 110.549 -0.860 0.010 0.636
H6 C6 #6 H61 5 1 5 0 106.907 108.836 -1.929 0.043 0.516
C6 C7 #7 C8 1 1 2 0 112.936 109.445 3.491 0.192 0.736
C6 C7 #7 H7 1 1 5 0 109.330 110.549 -1.219 0.021 0.636
C6 C7 #7 H71 1 1 5 0 108.221 110.549 -2.328 0.077 0.636
C8 C7 #7 H7 2 1 5 0 108.517 110.292 -1.775 0.044 0.632
C8 C7 #7 H71 2 1 5 0 110.505 110.292 0.213 0.001 0.632
H7 C7 #7 H71 5 1 5 0 107.168 108.836 -1.668 0.032 0.516
C3 C8 #8 C7 2 2 1 0 124.076 122.141 1.935 0.054 0.672
C3 C8 #8 C9 2 2 3 1 119.662 111.297 8.365 0.787 0.545
C7 C8 #8 C9 1 2 3 1 116.256 116.104 0.152 0.000 0.698
C8 C9 #9 N10 2 3 10 1 115.815 111.721 4.094 0.372 1.042
C8 C9 #9 O16 2 3 7 1 122.261 122.623 -0.362 0.003 0.936
N10 C9 #9 O16 10 3 7 0 121.924 127.152 -5.228 0.563 0.907
C1 N10 #10 C9 2 10 3 0 124.472 120.703 3.769 0.303 1.000
C1 N10 #10 H10 2 10 28 0 119.121 118.553 0.568 0.004 0.638
C9 N10 #10 H10 3 10 28 0 116.351 120.277 -3.926 0.200 0.575
C1 O11 #11 C12 2 6 1 0 111.490 103.614 7.876 1.243 0.967
O11 C12 #12 C13 6 1 1 0 108.058 108.133 -0.075 0.000 0.992
O11 C12 #12 H12 6 1 5 0 110.331 108.577 1.754 0.052 0.781
O11 C12 #12 H121 6 1 5 0 110.191 108.577 1.614 0.044 0.781
C13 C12 #12 H12 1 1 5 0 109.491 110.549 -1.058 0.016 0.636
C13 C12 #12 H121 1 1 5 0 109.516 110.549 -1.033 0.015 0.636
H12 C12 #12 H121 5 1 5 0 109.235 108.836 0.399 0.002 0.516
C12 C13 #13 H13 1 1 5 0 110.610 110.549 0.061 0.000 0.636
C12 C13 #13 H131 1 1 5 0 110.585 110.549 0.036 0.000 0.636
C12 C13 #13 H132 1 1 5 0 110.898 110.549 0.349 0.002 0.636
H13 C13 #13 H131 5 1 5 0 106.941 108.836 -1.895 0.041 0.516
H13 C13 #13 H132 5 1 5 0 108.857 108.836 0.021 0.000 0.516
H131 C13 #13 H132 5 1 5 0 108.841 108.836 0.005 0.000 0.516
C2 C14 #14 N15 2 4 42 1 178.408 180.000 -1.592 0.026 0.474
TOTAL ANGLE STRAIN ENERGY = 5.2814
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N10 2 2 10 0 120.817 -0.011 0.014 0.000 0.300
N10 C1 #1 C2 10 2 2 0 120.817 -0.011 0.005 0.000 0.300
C2 C1 #1 O11 2 2 6 0 123.710 2.443 0.014 0.010 0.118
O11 C1 #1 C2 6 2 2 0 123.710 2.443 0.002 0.006 0.576
N10 C1 #1 O11 10 2 6 0 115.345 -0.576 0.005 -0.002 0.300
O11 C1 #1 N10 6 2 10 0 115.345 -0.576 0.002 -0.001 0.300
C1 C2 #2 C3 2 2 2 1 118.983 -2.567 0.014 -0.020 0.219
C3 C2 #2 C1 2 2 2 1 118.983 -2.567 0.039 -0.063 0.250
C1 C2 #2 C14 2 2 4 2 120.144 -0.909 0.014 -0.010 0.300
C14 C2 #2 C1 4 2 2 2 120.144 -0.909 0.013 -0.009 0.300
C3 C2 #2 C14 2 2 4 3 120.873 1.079 0.039 0.032 0.300
C14 C2 #2 C3 4 2 2 3 120.873 1.079 0.013 0.010 0.300
C2 C3 #3 C4 2 2 1 2 118.692 1.763 0.039 0.046 0.269
C4 C3 #3 C2 1 2 2 2 118.692 1.763 0.033 0.032 0.222
C2 C3 #3 C8 2 2 2 1 120.197 -1.353 0.039 -0.033 0.250
C8 C3 #3 C2 2 2 2 1 120.197 -1.353 0.019 -0.014 0.219
C4 C3 #3 C8 1 2 2 0 121.111 -1.030 0.033 -0.017 0.203
C8 C3 #3 C4 2 2 1 0 121.111 -1.030 0.019 -0.010 0.207
C3 C4 #4 C5 2 1 1 0 113.788 4.343 0.033 0.071 0.197
C5 C4 #4 C3 1 1 2 0 113.788 4.343 0.024 0.035 0.136
C3 C4 #4 H4 2 1 5 0 108.560 -1.732 0.033 -0.034 0.234
H4 C4 #4 C3 5 1 2 0 108.560 -1.732 0.005 -0.002 0.088
C3 C4 #4 H41 2 1 5 0 110.599 0.307 0.033 0.006 0.234
H41 C4 #4 C3 5 1 2 0 110.599 0.307 0.004 0.000 0.088
C5 C4 #4 H4 1 1 5 0 108.953 -1.596 0.024 -0.022 0.227
H4 C4 #4 C5 5 1 1 0 108.953 -1.596 0.005 -0.001 0.070
C5 C4 #4 H41 1 1 5 0 107.409 -3.140 0.024 -0.042 0.227
H41 C4 #4 C5 5 1 1 0 107.409 -3.140 0.004 -0.002 0.070
H4 C4 #4 H41 5 1 5 0 107.331 -1.505 0.005 -0.002 0.115
H41 C4 #4 H4 5 1 5 0 107.331 -1.505 0.004 -0.002 0.115
C4 C5 #5 C6 1 1 1 0 111.222 1.614 0.024 0.020 0.206
C6 C5 #5 C4 1 1 1 0 111.222 1.614 0.014 0.012 0.206
C4 C5 #5 H5 1 1 5 0 109.591 -0.958 0.024 -0.013 0.227
H5 C5 #5 C4 5 1 1 0 109.591 -0.958 0.003 0.000 0.070
C4 C5 #5 H51 1 1 5 0 109.563 -0.986 0.024 -0.013 0.227
H51 C5 #5 C4 5 1 1 0 109.563 -0.986 0.005 -0.001 0.070
C6 C5 #5 H5 1 1 5 0 110.105 -0.444 0.014 -0.004 0.227
H5 C5 #5 C6 5 1 1 0 110.105 -0.444 0.003 0.000 0.070
C6 C5 #5 H51 1 1 5 0 109.416 -1.133 0.014 -0.009 0.227
H51 C5 #5 C6 5 1 1 0 109.416 -1.133 0.005 -0.001 0.070
H5 C5 #5 H51 5 1 5 0 106.842 -1.994 0.003 -0.002 0.115
H51 C5 #5 H5 5 1 5 0 106.842 -1.994 0.005 -0.003 0.115
C5 C6 #6 C7 1 1 1 0 110.867 1.259 0.014 0.009 0.206
C7 C6 #6 C5 1 1 1 0 110.867 1.259 0.021 0.014 0.206
C5 C6 #6 H6 1 1 5 0 110.160 -0.389 0.014 -0.003 0.227
H6 C6 #6 C5 5 1 1 0 110.160 -0.389 0.003 0.000 0.070
C5 C6 #6 H61 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227
H61 C6 #6 C5 5 1 1 0 109.463 -1.086 0.005 -0.001 0.070
C7 C6 #6 H6 1 1 5 0 109.672 -0.877 0.021 -0.010 0.227
H6 C6 #6 C7 5 1 1 0 109.672 -0.877 0.003 0.000 0.070
C7 C6 #6 H61 1 1 5 0 109.689 -0.860 0.021 -0.010 0.227
H61 C6 #6 C7 5 1 1 0 109.689 -0.860 0.005 -0.001 0.070
H6 C6 #6 H61 5 1 5 0 106.907 -1.929 0.003 -0.002 0.115
H61 C6 #6 H6 5 1 5 0 106.907 -1.929 0.005 -0.003 0.115
C6 C7 #7 C8 1 1 2 0 112.936 3.491 0.021 0.025 0.136
C8 C7 #7 C6 2 1 1 0 112.936 3.491 0.022 0.037 0.197
C6 C7 #7 H7 1 1 5 0 109.330 -1.219 0.021 -0.014 0.227
H7 C7 #7 C6 5 1 1 0 109.330 -1.219 0.004 -0.001 0.070
C6 C7 #7 H71 1 1 5 0 108.221 -2.328 0.021 -0.028 0.227
H71 C7 #7 C6 5 1 1 0 108.221 -2.328 0.003 -0.001 0.070
C8 C7 #7 H7 2 1 5 0 108.517 -1.775 0.022 -0.023 0.234
H7 C7 #7 C8 5 1 2 0 108.517 -1.775 0.004 -0.002 0.088
C8 C7 #7 H71 2 1 5 0 110.505 0.213 0.022 0.003 0.234
H71 C7 #7 C8 5 1 2 0 110.505 0.213 0.003 0.000 0.088
H7 C7 #7 H71 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115
H71 C7 #7 H7 5 1 5 0 107.168 -1.668 0.003 -0.002 0.115
C3 C8 #8 C7 2 2 1 0 124.076 1.935 0.019 0.019 0.207
C7 C8 #8 C3 1 2 2 0 124.076 1.935 0.022 0.021 0.203
C3 C8 #8 C9 2 2 3 2 119.662 8.365 0.019 0.062 0.155
C9 C8 #8 C3 3 2 2 2 119.662 8.365 0.028 0.067 0.112
C7 C8 #8 C9 1 2 3 2 116.256 0.152 0.022 0.002 0.244
C9 C8 #8 C7 3 2 1 2 116.256 0.152 0.028 0.003 0.292
C8 C9 #9 N10 2 3 10 1 115.815 4.094 0.028 0.087 0.298
N10 C9 #9 C8 10 3 2 1 115.815 4.094 -0.001 -0.003 0.600
C8 C9 #9 O16 2 3 7 1 122.261 -0.362 0.028 -0.006 0.214
O16 C9 #9 C8 7 3 2 1 122.261 -0.362 0.003 -0.002 0.794
N10 C9 #9 O16 10 3 7 0 121.924 -5.228 -0.001 0.002 0.353
O16 C9 #9 N10 7 3 10 0 121.924 -5.228 0.003 -0.033 0.771
C1 N10 #10 C9 2 10 3 0 124.472 3.769 0.005 0.013 0.300
C9 N10 #10 C1 3 10 2 0 124.472 3.769 -0.001 -0.001 0.300
C1 N10 #10 H10 2 10 28 0 119.121 0.568 0.005 0.002 0.300
H10 N10 #10 C1 28 10 2 0 119.121 0.568 -0.004 -0.001 0.100
C9 N10 #10 H10 3 10 28 0 116.351 -3.926 -0.001 0.001 0.137
H10 N10 #10 C9 28 10 3 0 116.351 -3.926 -0.004 0.002 0.066
C1 O11 #11 C12 2 6 1 0 111.490 7.876 0.002 0.012 0.375
C12 O11 #11 C1 1 6 2 0 111.490 7.876 0.015 0.045 0.157
O11 C12 #12 C13 6 1 1 0 108.058 -0.075 0.015 -0.001 0.417
C13 C12 #12 O11 1 1 6 0 108.058 -0.075 0.009 0.000 0.173
O11 C12 #12 H12 6 1 5 0 110.331 1.754 0.015 0.028 0.436
H12 C12 #12 O11 5 1 6 0 110.331 1.754 0.004 0.000 0.013
O11 C12 #12 H121 6 1 5 0 110.191 1.614 0.015 0.026 0.436
H121 C12 #12 O11 5 1 6 0 110.191 1.614 0.003 0.000 0.013
C13 C12 #12 H12 1 1 5 0 109.491 -1.058 0.009 -0.005 0.227
H12 C12 #12 C13 5 1 1 0 109.491 -1.058 0.004 -0.001 0.070
C13 C12 #12 H121 1 1 5 0 109.516 -1.033 0.009 -0.005 0.227
H121 C12 #12 C13 5 1 1 0 109.516 -1.033 0.003 -0.001 0.070
H12 C12 #12 H121 5 1 5 0 109.235 0.399 0.004 0.000 0.115
H121 C12 #12 H12 5 1 5 0 109.235 0.399 0.003 0.000 0.115
C12 C13 #13 H13 1 1 5 0 110.610 0.061 0.009 0.000 0.227
H13 C13 #13 C12 5 1 1 0 110.610 0.061 0.002 0.000 0.070
C12 C13 #13 H131 1 1 5 0 110.585 0.036 0.009 0.000 0.227
H131 C13 #13 C12 5 1 1 0 110.585 0.036 0.002 0.000 0.070
C12 C13 #13 H132 1 1 5 0 110.898 0.349 0.009 0.002 0.227
H132 C13 #13 C12 5 1 1 0 110.898 0.349 0.001 0.000 0.070
H13 C13 #13 H131 5 1 5 0 106.941 -1.895 0.002 -0.001 0.115
H131 C13 #13 H13 5 1 5 0 106.941 -1.895 0.002 -0.001 0.115
H13 C13 #13 H132 5 1 5 0 108.857 0.021 0.002 0.000 0.115
H132 C13 #13 H13 5 1 5 0 108.857 0.021 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 108.841 0.005 0.002 0.000 0.115
H132 C13 #13 H131 5 1 5 0 108.841 0.005 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2603
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N10 O11 #11 2 2 10 6 -3.588 0.006 0.020
C2 C1 O11 N10 #10 2 2 6 10 3.705 0.006 0.020
N10 C1 O11 C2 #2 10 2 6 2 -3.410 0.005 0.020
C1 C2 C3 C14 #14 2 2 2 4 0.000 0.000 0.020
C1 C2 C14 C3 #3 2 2 4 2 0.000 0.000 0.020
C3 C2 C14 C1 #1 2 2 4 2 0.000 0.000 0.020
C2 C3 C4 C8 #8 2 2 1 2 0.000 0.000 0.027
C2 C3 C8 C4 #4 2 2 2 1 0.000 0.000 0.027
C4 C3 C8 C2 #2 1 2 2 2 0.000 0.000 0.027
C3 C8 C7 C9 #9 2 2 1 3 -0.807 0.000 0.026
C3 C8 C9 C7 #7 2 2 3 1 0.769 0.000 0.026
C7 C8 C9 C3 #3 1 2 3 2 -0.745 0.000 0.026
C8 C9 N10 O16 #16 2 3 10 7 -0.221 0.000 0.116
C8 C9 O16 N10 #10 2 3 7 10 0.236 0.000 0.116
N10 C9 O16 C8 #8 10 3 7 2 -0.235 0.000 0.116
C1 N10 C9 H10 #25 2 10 3 28 -2.480 -0.003 -0.020
C1 N10 H10 C9 #9 2 10 28 3 2.340 -0.002 -0.020
C9 N10 H10 C1 #1 3 10 28 2 -2.281 -0.002 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0108
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 2 2 2 1 1 177.275 0.003 -0.418 2.089 -0.310
C1 C2 #2 C3 #3 C8 2 2 2 2 1 -2.677 0.970 0.094 1.621 0.877
C1 N10 #10 C9 #9 C8 2 10 3 2 2 -0.420 0.000 0.000 6.000 0.000
C1 N10 #10 C9 #9 O16 2 10 3 7 0 179.841 0.000 0.000 6.000 0.000
C1 O11 #11 C12 #12 C13 2 6 1 1 0 -175.443 0.003 0.000 0.000 0.200
C1 O11 #11 C12 #12 H12 2 6 1 5 0 -55.768 0.004 0.000 0.000 0.306
C1 O11 #11 C12 #12 H121 2 6 1 5 0 64.935 0.005 0.000 0.000 0.306
C2 C1 #1 N10 #10 C9 2 2 10 3 0 -1.107 0.002 0.000 6.000 0.000
C2 C1 #1 N10 #10 H10 2 2 10 28 0 176.054 0.028 0.000 6.000 0.000
C2 C1 #1 O11 #11 C12 2 2 6 1 0 103.351 2.124 -1.953 3.953 -1.055
C2 C3 #3 C4 #4 C5 2 2 1 1 2 -166.935 0.000 0.000 0.000 0.000
C2 C3 #3 C4 #4 H4 2 2 1 5 2 71.570 0.005 0.000 0.000 0.055
C2 C3 #3 C4 #4 H41 2 2 1 5 2 -45.939 0.007 0.000 0.000 0.055
C2 C3 #3 C8 #8 C7 2 2 2 1 0 -177.889 0.016 0.000 12.000 0.000
C2 C3 #3 C8 #8 C9 2 2 2 3 0 1.182 0.005 0.000 12.000 0.000
C3 C2 #2 C1 #1 N10 2 2 2 10 0 2.608 0.025 0.000 12.000 0.000
C3 C2 #2 C1 #1 O11 2 2 2 6 0 178.293 0.011 0.000 12.000 0.000
C3 C4 #4 C5 #5 C6 2 1 1 1 0 -43.423 0.056 -0.295 0.438 0.584
C3 C4 #4 C5 #5 H5 2 1 1 5 0 -165.402 -0.001 0.321 -0.411 0.144
C3 C4 #4 C5 #5 H51 2 1 1 5 0 77.672 -0.169 0.321 -0.411 0.144
C3 C8 #8 C7 #7 C6 2 2 1 1 0 13.697 -1.024 -0.494 0.274 -0.630
C3 C8 #8 C7 #7 H7 2 2 1 5 0 -107.688 -0.679 0.501 -0.410 -0.535
C3 C8 #8 C7 #7 H71 2 2 1 5 0 135.079 -0.587 0.501 -0.410 -0.535
C3 C8 #8 C9 #9 N10 2 2 3 10 1 0.314 0.475 0.095 1.583 0.380
C3 C8 #8 C9 #9 O16 2 2 3 7 1 -179.948 0.000 0.362 1.978 0.000
C4 C3 #3 C2 #2 C14 1 2 2 4 1 -2.662 0.004 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 1 2 2 1 0 2.160 -0.386 -0.403 12.000 0.000
C4 C3 #3 C8 #8 C9 1 2 2 3 0 -178.768 0.006 0.000 12.000 0.000
C4 C5 #5 C6 #6 C7 1 1 1 1 0 59.303 0.581 0.103 0.681 0.332
C4 C5 #5 C6 #6 H6 1 1 1 5 0 -179.115 0.000 0.639 -0.630 0.264
C4 C5 #5 C6 #6 H61 1 1 1 5 0 -61.837 -0.019 0.639 -0.630 0.264
C5 C4 #4 C3 #3 C8 1 1 2 2 0 13.016 -1.033 -0.494 0.274 -0.630
C5 C6 #6 C7 #7 C8 1 1 1 2 0 -43.832 0.055 -0.295 0.438 0.584
C5 C6 #6 C7 #7 H7 1 1 1 5 0 77.092 -0.158 0.639 -0.630 0.264
C5 C6 #6 C7 #7 H71 1 1 1 5 0 -166.498 0.006 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H4 1 1 1 5 0 77.854 -0.162 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H41 1 1 1 5 0 -166.185 0.006 0.639 -0.630 0.264
C6 C7 #7 C8 #8 C9 1 1 2 3 2 -165.404 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H5 1 1 1 5 0 -179.018 0.000 0.639 -0.630 0.264
C7 C6 #6 C5 #5 H51 1 1 1 5 0 -61.878 -0.019 0.639 -0.630 0.264
C7 C8 #8 C9 #9 N10 1 2 3 10 1 179.456 0.000 -0.084 2.214 -0.610
C7 C8 #8 C9 #9 O16 1 2 3 7 1 -0.806 -0.718 -0.401 2.028 -0.318
C8 C3 #3 C2 #2 C14 2 2 2 4 1 177.387 0.004 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 2 2 1 5 0 -108.479 -0.685 0.501 -0.410 -0.535
C8 C3 #3 C4 #4 H41 2 2 1 5 0 134.012 -0.602 0.501 -0.410 -0.535
C8 C7 #7 C6 #6 H6 2 1 1 5 0 -165.700 -0.001 0.321 -0.411 0.144
C8 C7 #7 C6 #6 H61 2 1 1 5 0 77.174 -0.167 0.321 -0.411 0.144
C8 C9 #9 N10 #10 H10 2 3 10 28 2 -177.652 0.012 -0.287 7.142 0.120
C9 C8 #8 C7 #7 H7 3 2 1 5 2 73.211 -0.012 0.000 0.000 -0.108
C9 C8 #8 C7 #7 H71 3 2 1 5 2 -44.021 -0.018 0.000 0.000 -0.108
C9 N10 #10 C1 #1 O11 3 10 2 6 0 -177.136 0.015 0.000 6.000 0.000
N10 C1 #1 C2 #2 C14 10 2 2 4 0 -177.455 0.024 0.000 12.000 0.000
N10 C1 #1 O11 #11 C12 10 2 6 1 0 -80.748 3.020 0.000 3.100 0.000
O11 C1 #1 C2 #2 C14 6 2 2 4 0 -1.770 0.011 0.000 12.000 0.000
O11 C1 #1 N10 #10 H10 6 2 10 28 0 0.025 0.000 0.000 6.000 0.000
O11 C12 #12 C13 #13 H13 6 1 1 5 0 -59.085 0.294 -0.654 1.072 0.279
O11 C12 #12 C13 #13 H131 6 1 1 5 0 59.195 0.297 -0.654 1.072 0.279
O11 C12 #12 C13 #13 H132 6 1 1 5 0 -179.963 0.000 -0.654 1.072 0.279
O16 C9 #9 N10 #10 H10 7 3 10 28 0 2.609 0.993 1.435 4.975 -0.454
H4 C4 #4 C5 #5 H5 5 1 1 5 0 -44.125 -0.377 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H51 5 1 1 5 0 -161.052 -0.067 0.284 -1.386 0.314
H41 C4 #4 C5 #5 H5 5 1 1 5 0 71.836 -1.036 0.284 -1.386 0.314
H41 C4 #4 C5 #5 H51 5 1 1 5 0 -45.090 -0.407 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H6 5 1 1 5 0 -57.435 -0.765 0.284 -1.386 0.314
H5 C5 #5 C6 #6 H61 5 1 1 5 0 59.843 -0.823 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H6 5 1 1 5 0 59.704 -0.820 0.284 -1.386 0.314
H51 C5 #5 C6 #6 H61 5 1 1 5 0 176.983 -0.002 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H7 5 1 1 5 0 -44.776 -0.397 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H71 5 1 1 5 0 71.634 -1.033 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H7 5 1 1 5 0 -161.902 -0.061 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H71 5 1 1 5 0 -45.492 -0.420 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H13 5 1 1 5 0 -179.288 0.000 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H131 5 1 1 5 0 -61.007 -0.849 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H132 5 1 1 5 0 59.834 -0.823 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H13 5 1 1 5 0 60.962 -0.848 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H131 5 1 1 5 0 179.243 0.000 0.284 -1.386 0.314
H121 C12 #12 C13 #13 H132 5 1 1 5 0 -59.916 -0.825 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -6.9281
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-4.773 25.060 55.428 -30.367 -32.235 2.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.795 -0.049 0.163 -0.212 1.662 4.075 0.067
C5 #5 C2 #2 3.898 -0.061 0.117 -0.178 0.000 4.075 0.067
C6 #6 C2 #2 4.345 -0.058 0.029 -0.087 0.000 4.075 0.067
C6 #6 C3 #3 2.887 2.061 3.294 -1.233 0.000 4.075 0.067
C7 #7 C1 #1 4.303 -0.060 0.033 -0.093 1.958 4.075 0.067
C7 #7 C2 #2 3.864 -0.058 0.130 -0.188 0.572 4.075 0.067
C7 #7 C4 #4 2.978 0.945 1.773 -0.828 1.571 3.938 0.068
C8 #8 C1 #1 2.802 3.859 5.680 -1.821 -2.007 4.193 0.068
C8 #8 C5 #5 2.856 2.317 3.637 -1.319 0.000 4.075 0.067
C9 #9 C2 #2 2.832 2.697 4.145 -1.448 3.458 4.095 0.067
C9 #9 C4 #4 3.875 -0.067 0.090 -0.157 5.399 3.961 0.068
C9 #9 C5 #5 4.343 -0.054 0.020 -0.074 0.000 3.961 0.068
C9 #9 C6 #6 3.881 -0.067 0.088 -0.155 0.000 3.961 0.068
N10 #10 C3 #3 2.762 3.199 4.815 -1.617 6.598 4.055 0.068
N10 #10 C4 #4 4.276 -0.056 0.022 -0.078 -5.719 3.914 0.070
N10 #10 C7 #7 3.776 -0.066 0.110 -0.176 -4.848 3.914 0.070
O11 #11 C3 #3 3.723 -0.054 0.127 -0.180 3.254 3.936 0.063
O11 #11 C8 #8 4.173 -0.056 0.029 -0.085 3.472 3.936 0.063
O11 #11 C9 #9 3.615 -0.060 0.126 -0.186 -14.923 3.799 0.067
C12 #12 C2 #2 3.276 0.364 0.913 -0.549 1.363 4.075 0.067
C12 #12 C3 #3 4.515 -0.050 0.017 -0.068 -2.815 4.075 0.067
C12 #12 C9 #9 4.256 -0.058 0.027 -0.085 13.291 3.961 0.068
C12 #12 N10 #10 2.991 0.845 1.644 -0.799 -12.361 3.914 0.070
C13 #13 C1 #1 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067
C13 #13 C2 #2 4.527 -0.050 0.017 -0.067 0.000 4.075 0.067
C13 #13 N10 #10 4.339 -0.053 0.018 -0.071 0.000 3.914 0.070
C14 #14 C4 #4 2.931 1.634 2.720 -1.086 5.681 4.053 0.067
C14 #14 C5 #5 4.439 -0.053 0.020 -0.074 0.000 4.053 0.067
C14 #14 C8 #8 3.746 -0.014 0.261 -0.274 -3.997 4.174 0.068
C14 #14 C9 #9 4.259 -0.063 0.038 -0.100 23.347 4.073 0.067
C14 #14 N10 #10 3.666 -0.030 0.225 -0.254 -17.777 4.032 0.068
C14 #14 O11 #11 2.829 1.545 2.575 -1.030 -15.185 3.909 0.064
C14 #14 C12 #12 3.606 -0.001 0.285 -0.286 12.516 4.053 0.067
C14 #14 C13 #13 4.531 -0.049 0.016 -0.064 0.000 4.053 0.067
N15 #15 C1 #1 3.476 0.080 0.450 -0.370 -7.307 4.055 0.068
N15 #15 C3 #3 3.563 0.022 0.337 -0.316 5.308 4.055 0.068
N15 #15 C4 #4 3.617 -0.046 0.188 -0.234 -6.972 3.914 0.070
N15 #15 O11 #11 3.600 -0.067 0.116 -0.183 18.077 3.742 0.071
N15 #15 C12 #12 4.240 -0.058 0.025 -0.083 -12.074 3.914 0.070
O16 #16 C1 #1 3.532 -0.018 0.220 -0.238 -7.359 3.916 0.061
O16 #16 C2 #2 4.056 -0.058 0.039 -0.097 -2.996 3.916 0.061
O16 #16 C3 #3 3.583 -0.032 0.185 -0.217 5.400 3.916 0.061
O16 #16 C6 #6 4.324 -0.042 0.010 -0.052 0.000 3.747 0.067
O16 #16 C7 #7 2.833 0.931 1.745 -0.814 -6.806 3.747 0.067
H4 #17 C2 #2 2.915 0.274 0.544 -0.271 0.000 3.793 0.025
H4 #17 C6 #6 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H4 #17 C7 #7 3.571 -0.028 0.031 -0.059 0.000 3.599 0.028
H4 #17 C8 #8 3.123 0.085 0.258 -0.174 0.000 3.793 0.025
H4 #17 C14 #14 3.012 0.147 0.360 -0.213 0.000 3.763 0.025
H4 #17 N15 #15 3.526 -0.030 0.034 -0.064 0.000 3.563 0.030
H41 #18 C1 #1 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H41 #18 C2 #2 2.769 0.538 0.915 -0.376 0.000 3.793 0.025
H41 #18 C6 #6 3.436 -0.026 0.050 -0.076 0.000 3.599 0.028
H41 #18 C7 #7 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028
H41 #18 C8 #8 3.287 0.019 0.144 -0.125 0.000 3.793 0.025
H41 #18 C14 #14 2.727 0.598 1.000 -0.402 0.000 3.763 0.025
H41 #18 N15 #15 3.177 -0.002 0.124 -0.125 0.000 3.563 0.030
H5 #19 C3 #3 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025
H5 #19 C7 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H5 #19 C8 #8 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025
H5 #19 H4 #17 2.386 0.119 0.298 -0.179 0.000 2.970 0.022
H5 #19 H41 #18 2.539 0.028 0.147 -0.120 0.000 2.970 0.022
H51 #20 C3 #3 2.946 0.234 0.487 -0.253 0.000 3.793 0.025
H51 #20 C7 #7 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H51 #20 C8 #8 3.134 0.079 0.249 -0.170 0.000 3.793 0.025
H51 #20 H4 #17 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022
H51 #20 H41 #18 2.366 0.138 0.326 -0.189 0.000 2.970 0.022
H6 #21 C3 #3 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025
H6 #21 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028
H6 #21 C8 #8 3.453 -0.011 0.080 -0.091 0.000 3.793 0.025
H6 #21 H5 #19 2.482 0.053 0.192 -0.138 0.000 2.970 0.022
H6 #21 H51 #20 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H61 #22 C3 #3 3.157 0.067 0.229 -0.162 0.000 3.793 0.025
H61 #22 C4 #4 2.771 0.304 0.609 -0.305 0.000 3.599 0.028
H61 #22 C8 #8 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H61 #22 H4 #17 2.728 -0.013 0.063 -0.075 0.000 2.970 0.022
H61 #22 H5 #19 2.488 0.050 0.187 -0.136 0.000 2.970 0.022
H61 #22 H51 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H7 #23 C3 #3 3.139 0.076 0.244 -0.168 0.000 3.793 0.025
H7 #23 C4 #4 3.562 -0.028 0.032 -0.060 0.000 3.599 0.028
H7 #23 C5 #5 2.892 0.154 0.387 -0.232 0.000 3.599 0.028
H7 #23 C9 #9 2.898 0.172 0.410 -0.238 0.000 3.633 0.027
H7 #23 O16 #16 2.971 -0.013 0.124 -0.138 0.000 3.280 0.036
H7 #23 H51 #20 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H7 #23 H6 #21 2.394 0.112 0.287 -0.175 0.000 2.970 0.022
H7 #23 H61 #22 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022
H71 #24 C3 #3 3.307 0.014 0.134 -0.120 0.000 3.793 0.025
H71 #24 C4 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028
H71 #24 C5 #5 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H71 #24 C9 #9 2.716 0.447 0.809 -0.361 0.000 3.633 0.027
H71 #24 O16 #16 2.626 0.213 0.519 -0.307 0.000 3.280 0.036
H71 #24 H6 #21 2.548 0.025 0.142 -0.117 0.000 2.970 0.022
H71 #24 H61 #22 2.381 0.124 0.305 -0.181 0.000 2.970 0.022
H10 #25 C2 #2 3.264 -0.029 0.053 -0.082 1.807 3.403 0.031
H10 #25 C8 #8 3.342 -0.031 0.039 -0.070 -3.363 3.403 0.031
H10 #25 O11 #11 2.473 -0.019 0.018 -0.037 -13.027 2.469 0.019
H10 #25 C12 #12 2.954 -0.010 0.120 -0.130 11.452 3.276 0.033
H10 #25 O16 #16 2.469 -0.019 0.017 -0.035 -20.850 2.443 0.019
H12 #26 C1 #1 2.566 1.241 1.852 -0.611 0.000 3.793 0.025
H12 #26 C2 #2 3.126 0.083 0.256 -0.173 0.000 3.793 0.025
H12 #26 N10 #10 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030
H12 #26 C14 #14 3.272 0.016 0.141 -0.125 0.000 3.763 0.025
H12 #26 N15 #15 3.811 -0.026 0.012 -0.038 0.000 3.563 0.030
H121 #27 C1 #1 2.634 0.948 1.465 -0.518 0.000 3.793 0.025
H121 #27 C2 #2 3.766 -0.025 0.027 -0.052 0.000 3.793 0.025
H121 #27 N10 #10 2.776 0.270 0.570 -0.300 0.000 3.563 0.030
H121 #27 H10 #25 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
H13 #28 C1 #1 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H13 #28 O11 #11 2.641 0.236 0.550 -0.314 0.000 3.325 0.035
H13 #28 H12 #26 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H13 #28 H121 #27 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H131 #29 C1 #1 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025
H131 #29 O11 #11 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H131 #29 H12 #26 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H131 #29 H121 #27 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H132 #30 O11 #11 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H132 #30 H12 #26 2.494 0.047 0.182 -0.134 0.000 2.970 0.022
H132 #30 H121 #27 2.494 0.047 0.181 -0.134 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E 981051408
New Structure Name/Conformational Index: CUGGOA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL2 #1 CL CL4 #2 CL CL5 #3 CL CL61 #4 CL
CL62 #5 CL O11 #6 O=CO O12 #7 OC=O O61 #8 O2N
O62 #9 O2N N6 #10 NO2 C1 #11 COO C2 #12 CR
C3 #13 C=C C4 #14 C=C C5 #15 CR C6 #16 CR
C7 #17 CR H1 #18 HOCO H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL2 #1 12 CL4 #2 12 CL5 #3 12 CL61 #4 12
CL62 #5 12 O11 #6 7 O12 #7 6 O61 #8 32
O62 #9 32 N6 #10 45 C1 #11 3 C2 #12 1
C3 #13 2 C4 #14 2 C5 #15 1 C6 #16 1
C7 #17 1 H1 #18 24 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL2 #1 0.000 CL4 #2 0.000 CL5 #3 0.000 CL61 #4 0.000
CL62 #5 0.000 O11 #6 0.000 O12 #7 0.000 O61 #8 0.000
O62 #9 0.000 N6 #10 0.000 C1 #11 0.000 C2 #12 0.000
C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000
C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL2 #1 -0.290 CL4 #2 -0.140 CL5 #3 -0.290 CL61 #4 -0.290
CL62 #5 -0.290 O11 #6 -0.570 O12 #7 -0.650 O61 #8 -0.520
O62 #9 -0.520 N6 #10 0.800 C1 #11 0.659 C2 #12 0.489
C3 #13 -0.288 C4 #14 0.002 C5 #15 0.428 C6 #16 0.820
C7 #17 0.000 H1 #18 0.500 H2 #19 0.150 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 90.33659
Bond Stretching 5.08667
Angle Bending 11.56038
Out-of-Plane Bending 0.08949
Stretch-Bend 1.87201
Bond Torsion
Rotatable Bonds 1.43238
Ring Bonds 0.00000
Total Torsion 1.43238
Nonbonded
vdW Repulsion 64.06166
vdW Attraction -41.50954
Net vdW 22.55211
Electrostatic 47.74355
RMS gradient = 2.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL2 #1 C2 #12 12 1 0 1.797 1.773 0.024 0.114 2.974
CL4 #2 C4 #14 12 2 0 1.749 1.720 0.029 0.198 3.390
CL5 #3 C5 #15 12 1 0 1.821 1.773 0.048 0.443 2.974
CL61 #4 C6 #16 12 1 0 1.800 1.773 0.027 0.145 2.974
CL62 #5 C6 #16 12 1 0 1.800 1.773 0.027 0.143 2.974
O11 #6 C1 #11 7 3 0 1.224 1.222 0.002 0.003 12.950
O12 #7 C1 #11 6 3 0 1.349 1.355 -0.006 0.013 5.801
O12 #7 H1 #18 6 24 0 0.982 0.981 0.001 0.000 7.403
O61 #8 N6 #10 32 45 0 1.241 1.233 0.008 0.046 9.420
O62 #9 N6 #10 32 45 0 1.244 1.233 0.011 0.076 9.420
N6 #10 C6 #16 45 1 0 1.540 1.480 0.060 0.882 3.844
C1 #11 C2 #12 3 1 0 1.541 1.492 0.049 0.652 4.190
C2 #12 C3 #13 1 2 0 1.525 1.482 0.043 0.548 4.539
C2 #12 C7 #17 1 1 0 1.536 1.508 0.028 0.225 4.258
C3 #13 C4 #14 2 2 0 1.352 1.333 0.019 0.248 9.505
C3 #13 H2 #19 2 5 0 1.093 1.083 0.010 0.033 5.170
C4 #14 C5 #15 2 1 0 1.529 1.482 0.047 0.665 4.539
C5 #15 C6 #16 1 1 0 1.556 1.508 0.048 0.635 4.258
C5 #15 H3 #20 1 5 0 1.090 1.093 -0.003 0.003 4.766
C7 #17 H4 #21 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #17 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #17 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 5.0867
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O12 #7 H1 3 6 24 0 105.097 111.948 -6.851 0.629 0.583
O61 N6 #10 O62 32 45 32 0 123.206 128.036 -4.830 0.775 1.467
O61 N6 #10 C6 32 45 1 0 118.380 118.182 0.198 0.001 1.260
O62 N6 #10 C6 32 45 1 0 118.400 118.182 0.218 0.001 1.260
O11 C1 #11 O12 7 3 6 0 119.115 124.425 -5.310 0.740 1.155
O11 C1 #11 C2 7 3 1 0 126.145 124.410 1.735 0.061 0.938
O12 C1 #11 C2 6 3 1 0 114.660 109.716 4.944 0.540 1.043
CL2 C2 #12 C1 12 1 3 0 107.130 106.064 1.066 0.028 1.136
CL2 C2 #12 C3 12 1 2 0 109.428 109.410 0.018 0.000 1.070
CL2 C2 #12 C7 12 1 1 0 107.674 108.679 -1.005 0.024 1.056
C1 C2 #12 C3 3 1 2 0 112.060 104.829 7.231 0.726 0.667
C1 C2 #12 C7 3 1 1 0 110.817 107.517 3.300 0.181 0.777
C3 C2 #12 C7 2 1 1 0 109.600 109.445 0.155 0.000 0.736
C2 C3 #13 C4 1 2 2 0 131.392 122.141 9.251 1.179 0.672
C2 C3 #13 H2 1 2 5 0 112.706 120.108 -7.402 0.563 0.446
C4 C3 #13 H2 2 2 5 0 115.885 121.004 -5.119 0.318 0.535
CL4 C4 #14 C3 12 2 2 0 115.812 120.132 -4.320 0.392 0.931
CL4 C4 #14 C5 12 2 1 0 115.698 115.343 0.356 0.003 0.983
C3 C4 #14 C5 2 2 1 0 128.486 122.141 6.345 0.567 0.672
CL5 C5 #15 C4 12 1 2 0 107.116 109.410 -2.294 0.125 1.070
CL5 C5 #15 C6 12 1 1 0 112.760 108.679 4.081 0.375 1.056
CL5 C5 #15 H3 12 1 5 0 102.847 108.162 -5.315 0.448 0.698
C4 C5 #15 C6 2 1 1 0 117.356 109.445 7.911 0.954 0.736
C4 C5 #15 H3 2 1 5 0 106.909 110.292 -3.383 0.162 0.632
C6 C5 #15 H3 1 1 5 0 108.735 110.549 -1.814 0.046 0.636
CL61 C6 #16 CL62 12 1 12 0 108.887 110.422 -1.535 0.057 1.096
CL61 C6 #16 N6 12 1 45 0 103.791 101.430 2.361 0.163 1.353
CL61 C6 #16 C5 12 1 1 0 112.996 108.679 4.317 0.418 1.056
CL62 C6 #16 N6 12 1 45 0 105.269 101.430 3.839 0.426 1.353
CL62 C6 #16 C5 12 1 1 0 114.756 108.679 6.077 0.819 1.056
N6 C6 #16 C5 45 1 1 0 110.305 105.028 5.277 0.704 1.197
C2 C7 #17 H4 1 1 5 0 110.945 110.549 0.396 0.002 0.636
C2 C7 #17 H5 1 1 5 0 111.670 110.549 1.121 0.017 0.636
C2 C7 #17 H6 1 1 5 0 112.044 110.549 1.495 0.031 0.636
H4 C7 #17 H5 5 1 5 0 107.694 108.836 -1.142 0.015 0.516
H4 C7 #17 H6 5 1 5 0 107.015 108.836 -1.821 0.038 0.516
H5 C7 #17 H6 5 1 5 0 107.226 108.836 -1.610 0.030 0.516
TOTAL ANGLE STRAIN ENERGY = 11.5604
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O12 #7 H1 3 6 24 0 105.097 -6.851 -0.006 0.021 0.215
H1 O12 #7 C1 24 6 3 0 105.097 -6.851 0.001 -0.001 0.064
O61 N6 #10 O62 32 45 32 0 123.206 -4.830 0.008 -0.030 0.300
O62 N6 #10 O61 32 45 32 0 123.206 -4.830 0.011 -0.039 0.300
O61 N6 #10 C6 32 45 1 0 118.380 0.198 0.008 0.001 0.300
C6 N6 #10 O61 1 45 32 0 118.380 0.198 0.060 0.009 0.300
O62 N6 #10 C6 32 45 1 0 118.400 0.218 0.011 0.002 0.300
C6 N6 #10 O62 1 45 32 0 118.400 0.218 0.060 0.010 0.300
O11 C1 #11 O12 7 3 6 0 119.115 -5.310 0.002 -0.013 0.578
O12 C1 #11 O11 6 3 7 0 119.115 -5.310 -0.006 0.037 0.494
O11 C1 #11 C2 7 3 1 0 126.145 1.735 0.002 0.006 0.856
C2 C1 #11 O11 1 3 7 0 126.145 1.735 0.049 0.033 0.154
O12 C1 #11 C2 6 3 1 0 114.660 4.944 -0.006 -0.051 0.732
C2 C1 #11 O12 1 3 6 0 114.660 4.944 0.049 0.205 0.338
CL2 C2 #12 C1 12 1 3 0 107.130 1.066 0.024 0.032 0.500
C1 C2 #12 CL2 3 1 12 0 107.130 1.066 0.049 0.039 0.300
CL2 C2 #12 C3 12 1 2 0 109.428 0.018 0.024 0.001 0.500
C3 C2 #12 CL2 2 1 12 0 109.428 0.018 0.043 0.001 0.300
CL2 C2 #12 C7 12 1 1 0 107.674 -1.005 0.024 -0.023 0.386
C7 C2 #12 CL2 1 1 12 0 107.674 -1.005 0.028 -0.012 0.176
C1 C2 #12 C3 3 1 2 0 112.060 7.231 0.049 0.019 0.022
C3 C2 #12 C1 2 1 3 0 112.060 7.231 0.043 0.160 0.206
C1 C2 #12 C7 3 1 1 0 110.817 3.300 0.049 0.037 0.092
C7 C2 #12 C1 1 1 3 0 110.817 3.300 0.028 0.049 0.211
C3 C2 #12 C7 2 1 1 0 109.600 0.155 0.043 0.003 0.197
C7 C2 #12 C3 1 1 2 0 109.600 0.155 0.028 0.001 0.136
C2 C3 #13 C4 1 2 2 0 131.392 9.251 0.043 0.202 0.203
C4 C3 #13 C2 2 2 1 0 131.392 9.251 0.019 0.093 0.207
C2 C3 #13 H2 1 2 5 0 112.706 -7.402 0.043 -0.171 0.215
H2 C3 #13 C2 5 2 1 0 112.706 -7.402 0.010 -0.023 0.128
C4 C3 #13 H2 2 2 5 0 115.885 -5.119 0.019 -0.052 0.207
H2 C3 #13 C4 5 2 2 0 115.885 -5.119 0.010 -0.019 0.157
CL4 C4 #14 C3 12 2 2 0 115.812 -4.320 0.029 -0.159 0.500
C3 C4 #14 CL4 2 2 12 0 115.812 -4.320 0.019 -0.063 0.300
CL4 C4 #14 C5 12 2 1 0 115.698 0.356 0.029 0.013 0.500
C5 C4 #14 CL4 1 2 12 0 115.698 0.356 0.047 0.013 0.300
C3 C4 #14 C5 2 2 1 0 128.486 6.345 0.019 0.064 0.207
C5 C4 #14 C3 1 2 2 0 128.486 6.345 0.047 0.153 0.203
CL5 C5 #15 C4 12 1 2 0 107.116 -2.294 0.048 -0.137 0.500
C4 C5 #15 CL5 2 1 12 0 107.116 -2.294 0.047 -0.082 0.300
CL5 C5 #15 C6 12 1 1 0 112.760 4.081 0.048 0.189 0.386
C6 C5 #15 CL5 1 1 12 0 112.760 4.081 0.048 0.086 0.176
CL5 C5 #15 H3 12 1 5 0 102.847 -5.315 0.048 -0.242 0.380
H3 C5 #15 CL5 5 1 12 0 102.847 -5.315 -0.003 -0.001 -0.018
C4 C5 #15 C6 2 1 1 0 117.356 7.911 0.047 0.185 0.197
C6 C5 #15 C4 1 1 2 0 117.356 7.911 0.048 0.129 0.136
C4 C5 #15 H3 2 1 5 0 106.909 -3.383 0.047 -0.094 0.234
H3 C5 #15 C4 5 1 2 0 106.909 -3.383 -0.003 0.002 0.088
C6 C5 #15 H3 1 1 5 0 108.735 -1.814 0.048 -0.049 0.227
H3 C5 #15 C6 5 1 1 0 108.735 -1.814 -0.003 0.001 0.070
CL61 C6 #16 CL62 12 1 12 0 108.887 -1.535 0.027 -0.052 0.508
CL62 C6 #16 CL61 12 1 12 0 108.887 -1.535 0.027 -0.052 0.508
CL61 C6 #16 N6 12 1 45 0 103.791 2.361 0.027 0.079 0.500
N6 C6 #16 CL61 45 1 12 0 103.791 2.361 0.060 0.107 0.300
CL61 C6 #16 C5 12 1 1 0 112.996 4.317 0.027 0.112 0.386
C5 C6 #16 CL61 1 1 12 0 112.996 4.317 0.048 0.091 0.176
CL62 C6 #16 N6 12 1 45 0 105.269 3.839 0.027 0.128 0.500
N6 C6 #16 CL62 45 1 12 0 105.269 3.839 0.060 0.173 0.300
CL62 C6 #16 C5 12 1 1 0 114.756 6.077 0.027 0.156 0.386
C5 C6 #16 CL62 1 1 12 0 114.756 6.077 0.048 0.128 0.176
N6 C6 #16 C5 45 1 1 0 110.305 5.277 0.060 0.238 0.300
C5 C6 #16 N6 1 1 45 0 110.305 5.277 0.048 0.190 0.300
C2 C7 #17 H4 1 1 5 0 110.945 0.396 0.028 0.006 0.227
H4 C7 #17 C2 5 1 1 0 110.945 0.396 0.004 0.000 0.070
C2 C7 #17 H5 1 1 5 0 111.670 1.121 0.028 0.018 0.227
H5 C7 #17 C2 5 1 1 0 111.670 1.121 0.004 0.001 0.070
C2 C7 #17 H6 1 1 5 0 112.044 1.495 0.028 0.024 0.227
H6 C7 #17 C2 5 1 1 0 112.044 1.495 0.003 0.001 0.070
H4 C7 #17 H5 5 1 5 0 107.694 -1.142 0.004 -0.001 0.115
H5 C7 #17 H4 5 1 5 0 107.694 -1.142 0.004 -0.001 0.115
H4 C7 #17 H6 5 1 5 0 107.015 -1.821 0.004 -0.002 0.115
H6 C7 #17 H4 5 1 5 0 107.015 -1.821 0.003 -0.002 0.115
H5 C7 #17 H6 5 1 5 0 107.226 -1.610 0.004 -0.002 0.115
H6 C7 #17 H5 5 1 5 0 107.226 -1.610 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8720
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O61 N6 O62 C6 #16 32 45 32 1 1.208 0.005 0.150
O61 N6 C6 O62 #9 32 45 1 32 -1.148 0.004 0.150
O62 N6 C6 O61 #8 32 45 1 32 1.149 0.004 0.150
O11 C1 O12 C2 #12 7 3 6 1 2.781 0.024 0.141
O11 C1 C2 O12 #7 7 3 1 6 -3.008 0.028 0.141
O12 C1 C2 O11 #6 6 3 1 7 2.673 0.022 0.141
C2 C3 C4 H2 #19 1 2 2 5 -1.503 0.001 0.013
C2 C3 H2 C4 #14 1 2 5 2 1.222 0.000 0.013
C4 C3 H2 C2 #12 2 2 5 1 -1.253 0.000 0.013
CL4 C4 C3 C5 #15 12 2 2 1 -0.611 0.000 0.020
CL4 C4 C5 C3 #13 12 2 1 2 0.611 0.000 0.020
C3 C4 C5 CL4 #2 2 2 1 12 -0.703 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0895
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL2 C2 #12 C1 #11 O11 12 1 3 7 0 92.640 0.627 0.000 0.400 0.400
CL2 C2 #12 C1 #11 O12 12 1 3 6 0 -84.050 0.500 0.000 0.400 0.300
CL2 C2 #12 C3 #13 C4 12 1 2 2 0 -55.500 -0.009 0.000 0.000 -0.650
CL2 C2 #12 C3 #13 H2 12 1 2 5 0 122.871 0.000 0.000 0.000 0.000
CL2 C2 #12 C7 #17 H4 12 1 1 5 0 175.417 0.003 0.678 -0.602 0.398
CL2 C2 #12 C7 #17 H5 12 1 1 5 0 -64.433 0.001 0.678 -0.602 0.398
CL2 C2 #12 C7 #17 H6 12 1 1 5 0 55.878 0.121 0.678 -0.602 0.398
CL4 C4 #14 C3 #13 C2 12 2 2 1 0 177.165 0.029 0.000 12.000 0.000
CL4 C4 #14 C3 #13 H2 12 2 2 5 0 -1.164 0.005 0.000 12.000 0.000
CL4 C4 #14 C5 #15 CL5 12 2 1 12 0 -74.596 0.000 0.000 0.000 0.000
CL4 C4 #14 C5 #15 C6 12 2 1 1 0 53.363 0.000 0.000 0.000 0.000
CL4 C4 #14 C5 #15 H3 12 2 1 5 0 175.724 0.000 0.000 0.000 0.000
CL5 C5 #15 C4 #14 C3 12 1 2 2 0 104.624 -0.550 0.000 0.000 -0.650
CL5 C5 #15 C6 #16 CL61 12 1 1 12 0 170.305 0.056 0.000 0.000 0.893
CL5 C5 #15 C6 #16 CL62 12 1 1 12 0 44.647 0.137 0.000 0.000 0.893
CL5 C5 #15 C6 #16 N6 12 1 1 45 0 -74.028 0.039 0.000 0.000 0.300
CL61 C6 #16 N6 #10 O61 12 1 45 32 0 113.571 0.097 0.000 0.000 0.100
CL61 C6 #16 N6 #10 O62 12 1 45 32 0 -65.123 0.002 0.000 0.000 0.100
CL61 C6 #16 C5 #15 C4 12 1 1 2 0 45.106 0.043 0.000 0.000 0.300
CL61 C6 #16 C5 #15 H3 12 1 1 5 0 -76.311 -0.081 0.678 -0.602 0.398
CL62 C6 #16 N6 #10 O61 12 1 45 32 0 -132.066 0.090 0.000 0.000 0.100
CL62 C6 #16 N6 #10 O62 12 1 45 32 0 49.239 0.008 0.000 0.000 0.100
CL62 C6 #16 C5 #15 C4 12 1 1 2 0 -80.551 0.079 0.000 0.000 0.300
CL62 C6 #16 C5 #15 H3 12 1 1 5 0 158.032 0.058 0.678 -0.602 0.398
O11 C1 #11 O12 #7 H1 7 3 6 24 0 -1.224 1.607 1.662 6.152 -0.058
O11 C1 #11 C2 #12 C3 7 3 1 2 0 -27.390 -0.372 -0.758 0.112 0.563
O11 C1 #11 C2 #12 C7 7 3 1 1 0 -150.163 0.250 0.825 0.139 0.325
O12 C1 #11 C2 #12 C3 6 3 1 2 0 155.920 0.171 0.000 0.400 0.300
O12 C1 #11 C2 #12 C7 6 3 1 1 0 33.148 -0.123 -0.117 -0.333 0.202
O61 N6 #10 C6 #16 C5 32 45 1 1 0 -7.744 0.096 0.000 0.000 0.100
O62 N6 #10 C6 #16 C5 32 45 1 1 0 173.562 0.003 0.000 0.000 0.100
N6 C6 #16 C5 #15 C4 45 1 1 2 0 160.773 0.070 0.000 0.000 0.300
N6 C6 #16 C5 #15 H3 45 1 1 5 0 39.356 0.079 0.000 0.000 0.300
C1 C2 #12 C3 #13 C4 3 1 2 2 0 63.180 -0.806 -0.577 -0.482 -0.427
C1 C2 #12 C3 #13 H2 3 1 2 5 0 -118.449 0.144 0.082 0.000 0.123
C1 C2 #12 C7 #17 H4 3 1 1 5 0 58.553 -0.153 -0.256 0.058 0.000
C1 C2 #12 C7 #17 H5 3 1 1 5 0 178.704 0.000 -0.256 0.058 0.000
C1 C2 #12 C7 #17 H6 3 1 1 5 0 -60.986 -0.146 -0.256 0.058 0.000
C2 C1 #11 O12 #7 H1 1 3 6 24 0 175.716 0.020 -1.166 5.078 -0.545
C2 C3 #13 C4 #14 C5 1 2 2 1 0 -2.054 -0.387 -0.403 12.000 0.000
C3 C2 #12 C7 #17 H4 2 1 1 5 0 -65.634 -0.111 0.321 -0.411 0.144
C3 C2 #12 C7 #17 H5 2 1 1 5 0 54.517 -0.016 0.321 -0.411 0.144
C3 C2 #12 C7 #17 H6 2 1 1 5 0 174.827 0.000 0.321 -0.411 0.144
C3 C4 #14 C5 #15 C6 2 2 1 1 0 -127.417 -0.531 -0.494 0.274 -0.630
C3 C4 #14 C5 #15 H3 2 2 1 5 0 -5.056 -0.029 0.501 -0.410 -0.535
C4 C3 #13 C2 #12 C7 2 2 1 1 0 -173.360 -0.017 -0.494 0.274 -0.630
C5 C4 #14 C3 #13 H2 1 2 2 5 0 179.617 0.001 0.000 12.000 0.000
C7 C2 #12 C3 #13 H2 1 1 2 5 0 5.010 0.427 0.075 0.000 0.358
TOTAL TORSION STRAIN ENERGY = 1.4324
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
71.728 22.552 64.062 -41.510 47.744 1.432
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL4 #2 CL2 #1 4.899 -0.142 0.026 -0.168 2.724 4.089 0.276
CL5 #3 CL2 #1 3.764 -0.168 0.780 -0.948 7.323 4.089 0.276
CL5 #3 CL4 #2 3.468 0.458 2.070 -1.612 2.874 4.089 0.276
CL61 #4 CL4 #2 3.708 -0.108 0.938 -1.045 3.588 4.089 0.276
CL61 #4 CL5 #3 4.453 -0.224 0.091 -0.316 4.652 4.089 0.276
CL62 #5 CL4 #2 3.364 0.964 2.925 -1.961 3.949 4.089 0.276
CL62 #5 CL5 #3 3.266 1.684 4.059 -2.374 6.316 4.089 0.276
O11 #6 CL2 #1 3.446 -0.022 0.502 -0.524 11.776 3.845 0.128
O11 #6 CL61 #4 3.158 0.465 1.387 -0.922 17.110 3.845 0.128
O12 #7 CL2 #1 3.309 0.165 0.891 -0.726 13.977 3.866 0.132
O61 #8 CL5 #3 3.270 0.283 1.112 -0.830 15.084 3.888 0.135
O61 #8 CL61 #4 3.510 -0.042 0.481 -0.524 10.549 3.888 0.135
O61 #8 CL62 #5 3.678 -0.115 0.271 -0.387 10.075 3.888 0.135
O61 #8 O11 #6 3.751 -0.069 0.038 -0.107 25.896 3.559 0.076
O62 #9 CL5 #3 4.441 -0.089 0.024 -0.112 11.150 3.888 0.135
O62 #9 CL61 #4 3.033 1.202 2.549 -1.347 12.182 3.888 0.135
O62 #9 CL62 #5 2.919 2.070 3.793 -1.723 12.651 3.888 0.135
N6 #10 CL4 #2 4.796 -0.078 0.016 -0.094 -7.673 4.059 0.141
N6 #10 CL5 #3 3.373 0.396 1.335 -0.939 -16.874 4.059 0.141
N6 #10 O11 #6 3.925 -0.065 0.045 -0.110 -38.089 3.805 0.067
C1 #11 CL4 #2 4.874 -0.068 0.012 -0.079 -6.222 4.038 0.136
C1 #11 CL5 #3 4.894 -0.066 0.011 -0.077 -12.837 4.038 0.136
C1 #11 CL61 #4 4.182 -0.130 0.087 -0.217 -14.994 4.038 0.136
C2 #12 CL4 #2 4.139 -0.131 0.092 -0.223 -4.071 4.017 0.136
C2 #12 CL5 #3 4.319 -0.116 0.053 -0.169 -10.782 4.017 0.136
C2 #12 CL61 #4 4.710 -0.079 0.017 -0.095 -9.897 4.017 0.136
C3 #13 CL5 #3 3.678 0.005 0.597 -0.592 5.583 4.142 0.136
C3 #13 CL61 #4 3.986 -0.128 0.222 -0.351 6.877 4.142 0.136
C3 #13 CL62 #5 4.915 -0.074 0.014 -0.089 5.590 4.142 0.136
C3 #13 O11 #6 2.921 1.018 1.830 -0.812 13.771 3.916 0.061
C3 #13 O12 #7 3.719 -0.053 0.128 -0.182 12.380 3.936 0.063
C4 #14 CL2 #1 3.325 0.767 1.904 -1.137 -0.039 4.142 0.136
C4 #14 CL61 #4 3.191 1.468 2.948 -1.479 -0.040 4.142 0.136
C4 #14 CL62 #5 3.586 0.109 0.807 -0.697 -0.036 4.142 0.136
C4 #14 O11 #6 3.179 0.277 0.748 -0.471 -0.106 3.916 0.061
C4 #14 O61 #8 4.169 -0.058 0.033 -0.091 -0.074 3.955 0.064
C4 #14 N6 #10 3.929 -0.063 0.124 -0.187 0.090 4.115 0.069
C4 #14 C1 #11 3.278 0.393 0.960 -0.567 0.089 4.095 0.067
C5 #15 CL2 #1 3.472 0.115 0.817 -0.702 -11.707 4.017 0.136
C5 #15 O11 #6 3.082 0.234 0.707 -0.473 -25.877 3.747 0.067
C5 #15 O61 #8 2.700 2.037 3.282 -1.245 -20.164 3.795 0.069
C5 #15 O62 #9 3.692 -0.067 0.098 -0.165 -14.818 3.795 0.069
C5 #15 C1 #11 3.533 -0.005 0.281 -0.285 26.152 3.961 0.068
C5 #15 C2 #12 3.313 0.141 0.558 -0.417 15.513 3.938 0.068
C6 #16 CL4 #2 3.288 0.528 1.526 -0.998 -8.567 4.017 0.136
C6 #16 O11 #6 3.548 -0.057 0.133 -0.190 -43.152 3.747 0.067
C6 #16 C1 #11 4.391 -0.051 0.018 -0.069 40.416 3.961 0.068
C6 #16 C3 #13 3.785 -0.047 0.168 -0.215 -15.349 4.075 0.067
C7 #17 O11 #6 3.659 -0.065 0.090 -0.156 0.000 3.747 0.067
C7 #17 O12 #7 2.764 1.417 2.431 -1.014 0.000 3.771 0.068
C7 #17 C4 #14 3.827 -0.054 0.147 -0.200 0.000 4.075 0.067
H1 #18 O11 #6 2.204 -0.006 0.069 -0.074 -31.492 2.443 0.019
H1 #18 C2 #12 3.249 -0.033 0.037 -0.070 18.463 3.276 0.033
H2 #19 CL2 #1 3.495 -0.043 0.113 -0.156 -3.056 3.713 0.053
H2 #19 CL4 #2 2.658 1.448 2.360 -0.912 -1.931 3.713 0.053
H2 #19 C1 #11 3.287 -0.010 0.096 -0.105 7.378 3.633 0.027
H2 #19 C5 #15 3.534 -0.028 0.035 -0.063 4.464 3.599 0.028
H2 #19 C7 #17 2.503 1.065 1.651 -0.586 0.000 3.599 0.028
H3 #20 CL2 #1 2.844 0.615 1.206 -0.592 0.000 3.713 0.053
H3 #20 CL4 #2 3.693 -0.053 0.056 -0.109 0.000 3.713 0.053
H3 #20 CL61 #4 3.132 0.102 0.420 -0.318 0.000 3.713 0.053
H3 #20 CL62 #5 3.733 -0.052 0.049 -0.101 0.000 3.713 0.053
H3 #20 O11 #6 2.401 0.765 1.308 -0.544 0.000 3.280 0.036
H3 #20 O61 #8 2.323 1.427 2.185 -0.758 0.000 3.368 0.034
H3 #20 N6 #10 2.608 0.824 1.326 -0.502 0.000 3.667 0.028
H3 #20 C1 #11 2.823 0.260 0.542 -0.282 0.000 3.633 0.027
H3 #20 C2 #12 2.862 0.185 0.434 -0.249 0.000 3.599 0.028
H3 #20 C3 #13 2.690 0.754 1.207 -0.453 0.000 3.793 0.025
H4 #21 CL2 #1 3.687 -0.053 0.057 -0.110 0.000 3.713 0.053
H4 #21 O12 #7 2.926 0.010 0.172 -0.162 0.000 3.325 0.035
H4 #21 C1 #11 2.777 0.330 0.643 -0.313 0.000 3.633 0.027
H4 #21 C3 #13 2.802 0.465 0.814 -0.349 0.000 3.793 0.025
H4 #21 H2 #19 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H5 #22 CL2 #1 2.940 0.370 0.848 -0.477 0.000 3.713 0.053
H5 #22 C1 #11 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027
H5 #22 C3 #13 2.723 0.654 1.073 -0.418 0.000 3.793 0.025
H5 #22 C4 #14 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025
H5 #22 H2 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H6 #23 CL2 #1 2.868 0.544 1.104 -0.560 0.000 3.713 0.053
H6 #23 O12 #7 2.537 0.434 0.841 -0.407 0.000 3.325 0.035
H6 #23 C1 #11 2.813 0.275 0.563 -0.288 0.000 3.633 0.027
H6 #23 C3 #13 3.471 -0.013 0.075 -0.088 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE 981051408
New Structure Name/Conformational Index: CUGLOF
RING 1 HAS 5 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 5 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
SUBRING 4 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR4R
C5 #5 CR4R C6 #6 CR4R C7 #7 CR4R C8 #8 CR4R
C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2
N3 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O2N
O4 #17 O2N O5 #18 O2N O6 #19 O2N H1 #20 HC
H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC
H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 20
C5 #5 20 C6 #6 20 C7 #7 20 C8 #8 20
C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45
N3 #13 45 O1 #14 32 O2 #15 32 O3 #16 32
O4 #17 32 O5 #18 32 O6 #19 32 H1 #20 5
H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5
H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000
O4 #17 0.000 O5 #18 0.000 O6 #19 0.000 H1 #20 0.000
H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000
H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.241 C8 #8 0.000
C9 #9 0.480 C10 #10 0.000 N1 #11 0.800 N2 #12 0.800
N3 #13 0.799 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.520
O4 #17 -0.520 O5 #18 -0.520 O6 #19 -0.520 H1 #20 0.000
H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000
H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.29488
Bond Stretching 3.98799
Angle Bending 43.50684
Out-of-Plane Bending 0.05522
Stretch-Bend -2.08326
Bond Torsion
Rotatable Bonds 0.62713
Ring Bonds 11.47099
Total Torsion 12.09812
Nonbonded
vdW Repulsion 63.49963
vdW Attraction -40.90709
Net vdW 22.59254
Electrostatic -54.86257
RMS gradient = 2.50E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C4 #4 20 20 0 1.568 1.526 0.042 0.434 3.663
C1 #1 C6 #6 20 20 0 1.557 1.526 0.031 0.241 3.663
C1 #1 C9 #9 20 1 0 1.525 1.504 0.021 0.137 4.650
C1 #1 H1 #20 20 5 0 1.092 1.093 -0.001 0.001 4.852
C2 #2 C3 #3 1 1 0 1.560 1.508 0.052 0.749 4.258
C2 #2 C7 #7 1 20 0 1.549 1.504 0.045 0.625 4.650
C2 #2 C9 #9 1 1 0 1.535 1.508 0.027 0.205 4.258
C2 #2 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 C4 #4 1 20 0 1.553 1.504 0.049 0.726 4.650
C3 #3 C10 #10 1 1 0 1.526 1.508 0.018 0.094 4.258
C3 #3 H3 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
C4 #4 C5 #5 20 20 0 1.550 1.526 0.024 0.140 3.663
C4 #4 H4 #23 20 5 0 1.090 1.093 -0.003 0.003 4.852
C5 #5 C6 #6 20 20 0 1.525 1.526 -0.001 0.000 3.663
C5 #5 C8 #8 20 20 0 1.550 1.526 0.024 0.148 3.663
C5 #5 H5 #24 20 5 0 1.087 1.093 -0.006 0.013 4.852
C6 #6 C7 #7 20 20 0 1.545 1.526 0.019 0.096 3.663
C6 #6 H6 #25 20 5 0 1.087 1.093 -0.006 0.011 4.852
C7 #7 C8 #8 20 20 0 1.552 1.526 0.026 0.173 3.663
C7 #7 N3 #13 20 45 0 1.481 1.480 0.001 0.001 3.844
C8 #8 C10 #10 20 1 0 1.520 1.504 0.016 0.088 4.650
C8 #8 H7 #26 20 5 0 1.090 1.093 -0.003 0.002 4.852
C9 #9 N1 #11 1 45 0 1.486 1.480 0.006 0.009 3.844
C9 #9 N2 #12 1 45 0 1.490 1.480 0.010 0.030 3.844
C10 #10 H8 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #10 H9 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
N1 #11 O1 #14 45 32 0 1.237 1.233 0.004 0.010 9.420
N1 #11 O2 #15 45 32 0 1.237 1.233 0.004 0.012 9.420
N2 #12 O3 #16 45 32 0 1.238 1.233 0.005 0.017 9.420
N2 #12 O4 #17 45 32 0 1.238 1.233 0.005 0.017 9.420
N3 #13 O5 #18 45 32 0 1.234 1.233 0.001 0.001 9.420
N3 #13 O6 #19 45 32 0 1.235 1.233 0.002 0.003 9.420
TOTAL BOND STRAIN ENERGY = 3.9880
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 C1 #1 C6 20 20 20 4 87.484 90.294 -2.810 0.203 1.149
C4 C1 #1 C9 20 20 1 0 104.724 113.313 -8.589 0.861 0.502
C4 C1 #1 H1 20 20 5 0 116.556 113.940 2.616 0.083 0.564
C6 C1 #1 C9 20 20 1 0 103.800 113.313 -9.513 1.062 0.502
C6 C1 #1 H1 20 20 5 0 115.977 113.940 2.037 0.051 0.564
C9 C1 #1 H1 1 20 5 0 122.279 114.057 8.222 0.583 0.417
C3 C2 #2 C7 1 1 20 0 97.794 108.659 -10.865 2.843 1.021
C3 C2 #2 C9 1 1 1 0 103.192 109.608 -6.416 0.802 0.851
C3 C2 #2 H2 1 1 5 0 113.840 110.549 3.291 0.148 0.636
C7 C2 #2 C9 20 1 1 0 105.022 108.659 -3.637 0.304 1.021
C7 C2 #2 H2 20 1 5 0 115.285 111.000 4.285 0.276 0.706
C9 C2 #2 H2 1 1 5 0 118.985 110.549 8.436 0.934 0.636
C2 C3 #3 C4 1 1 20 0 99.927 108.659 -8.732 1.811 1.021
C2 C3 #3 C10 1 1 1 0 104.287 109.608 -5.321 0.548 0.851
C2 C3 #3 H3 1 1 5 0 115.399 110.549 4.850 0.317 0.636
C4 C3 #3 C10 20 1 1 0 104.537 108.659 -4.122 0.391 1.021
C4 C3 #3 H3 20 1 5 0 114.418 111.000 3.418 0.177 0.706
C10 C3 #3 H3 1 1 5 0 116.338 110.549 5.789 0.448 0.636
C1 C4 #4 C3 20 20 1 0 106.036 113.313 -7.277 0.612 0.502
C1 C4 #4 C5 20 20 20 4 88.665 90.294 -1.629 0.068 1.149
C1 C4 #4 H4 20 20 5 0 119.058 113.940 5.118 0.312 0.564
C3 C4 #4 C5 1 20 20 0 102.266 113.313 -11.047 1.447 0.502
C3 C4 #4 H4 1 20 5 0 118.507 114.057 4.450 0.175 0.417
C5 C4 #4 H4 20 20 5 0 117.407 113.940 3.467 0.145 0.564
C4 C5 #5 C6 20 20 20 4 89.309 90.294 -0.985 0.025 1.149
C4 C5 #5 C8 20 20 20 0 105.049 108.644 -3.595 0.293 1.008
C4 C5 #5 H5 20 20 5 0 121.104 113.940 7.164 0.603 0.564
C6 C5 #5 C8 20 20 20 4 89.813 90.294 -0.481 0.006 1.149
C6 C5 #5 H5 20 20 5 0 119.792 113.940 5.852 0.406 0.564
C8 C5 #5 H5 20 20 5 0 123.136 113.940 9.196 0.978 0.564
C1 C6 #6 C5 20 20 20 4 89.961 90.294 -0.333 0.003 1.149
C1 C6 #6 C7 20 20 20 0 104.381 108.644 -4.263 0.414 1.008
C1 C6 #6 H6 20 20 5 0 122.717 113.940 8.777 0.894 0.564
C5 C6 #6 C7 20 20 20 4 88.656 90.294 -1.638 0.068 1.149
C5 C6 #6 H6 20 20 5 0 119.131 113.940 5.191 0.321 0.564
C7 C6 #6 H6 20 20 5 0 122.821 113.940 8.881 0.915 0.564
C2 C7 #7 C6 1 20 20 0 103.447 113.313 -9.866 1.145 0.502
C2 C7 #7 C8 1 20 20 0 107.966 113.313 -5.347 0.326 0.502
C2 C7 #7 N3 1 20 45 0 116.774 108.074 8.700 1.764 1.132
C6 C7 #7 C8 20 20 20 4 88.993 90.294 -1.301 0.043 1.149
C6 C7 #7 N3 20 20 45 0 118.959 110.090 8.869 1.752 1.083
C8 C7 #7 N3 20 20 45 0 116.764 110.090 6.674 1.008 1.083
C5 C8 #8 C7 20 20 20 4 87.508 90.294 -2.786 0.199 1.149
C5 C8 #8 C10 20 20 1 0 103.033 113.313 -10.280 1.247 0.502
C5 C8 #8 H7 20 20 5 0 116.638 113.940 2.698 0.088 0.564
C7 C8 #8 C10 20 20 1 0 104.206 113.313 -9.107 0.971 0.502
C7 C8 #8 H7 20 20 5 0 118.684 113.940 4.744 0.269 0.564
C10 C8 #8 H7 1 20 5 0 120.940 114.057 6.883 0.412 0.417
C1 C9 #9 C2 20 1 1 0 97.095 108.659 -11.564 3.235 1.021
C1 C9 #9 N1 20 1 45 0 114.543 106.335 8.208 1.628 1.169
C1 C9 #9 N2 20 1 45 0 114.044 106.335 7.709 1.441 1.169
C2 C9 #9 N1 1 1 45 0 114.413 105.028 9.385 2.160 1.197
C2 C9 #9 N2 1 1 45 0 113.423 105.028 8.395 1.741 1.197
N1 C9 #9 N2 45 1 45 0 103.807 102.088 1.719 0.089 1.391
C3 C10 #10 C8 1 1 20 0 97.031 108.659 -11.628 3.272 1.021
C3 C10 #10 H8 1 1 5 0 112.595 110.549 2.046 0.058 0.636
C3 C10 #10 H9 1 1 5 0 112.650 110.549 2.101 0.061 0.636
C8 C10 #10 H8 20 1 5 0 112.439 111.000 1.439 0.032 0.706
C8 C10 #10 H9 20 1 5 0 111.925 111.000 0.925 0.013 0.706
H8 C10 #10 H9 5 1 5 0 109.752 108.836 0.916 0.009 0.516
C9 N1 #11 O1 1 45 32 0 117.351 118.182 -0.831 0.019 1.260
C9 N1 #11 O2 1 45 32 0 117.487 118.182 -0.695 0.013 1.260
O1 N1 #11 O2 32 45 32 0 125.142 128.036 -2.894 0.275 1.467
C9 N2 #12 O3 1 45 32 0 117.651 118.182 -0.531 0.008 1.260
C9 N2 #12 O4 1 45 32 0 117.579 118.182 -0.603 0.010 1.260
O3 N2 #12 O4 32 45 32 0 124.735 128.036 -3.301 0.359 1.467
C7 N3 #13 O5 20 45 32 0 117.226 118.893 -1.667 0.077 1.245
C7 N3 #13 O6 20 45 32 0 116.807 118.893 -2.086 0.120 1.245
O5 N3 #13 O6 32 45 32 0 125.966 128.036 -2.070 0.140 1.467
TOTAL ANGLE STRAIN ENERGY = 43.5068
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 C1 #1 C6 20 20 20 4 87.484 -2.810 0.042 -0.084 0.283
C6 C1 #1 C4 20 20 20 4 87.484 -2.810 0.031 -0.062 0.283
C4 C1 #1 C9 20 20 1 0 104.724 -8.589 0.042 -0.004 0.004
C9 C1 #1 C4 1 20 20 0 104.724 -8.589 0.021 -0.080 0.179
C4 C1 #1 H1 20 20 5 0 116.556 2.616 0.042 0.022 0.079
H1 C1 #1 C4 5 20 20 0 116.556 2.616 -0.001 -0.001 0.101
C6 C1 #1 C9 20 20 1 0 103.800 -9.513 0.031 -0.003 0.004
C9 C1 #1 C6 1 20 20 0 103.800 -9.513 0.021 -0.088 0.179
C6 C1 #1 H1 20 20 5 0 115.977 2.037 0.031 0.013 0.079
H1 C1 #1 C6 5 20 20 0 115.977 2.037 -0.001 -0.001 0.101
C9 C1 #1 H1 1 20 5 0 122.279 8.222 0.021 0.124 0.290
H1 C1 #1 C9 5 20 1 0 122.279 8.222 -0.001 -0.003 0.098
C3 C2 #2 C7 1 1 20 0 97.794 -10.865 0.052 -0.426 0.300
C7 C2 #2 C3 20 1 1 0 97.794 -10.865 0.045 -0.370 0.300
C3 C2 #2 C9 1 1 1 0 103.192 -6.416 0.052 -0.173 0.206
C9 C2 #2 C3 1 1 1 0 103.192 -6.416 0.027 -0.088 0.206
C3 C2 #2 H2 1 1 5 0 113.840 3.291 0.052 0.098 0.227
H2 C2 #2 C3 5 1 1 0 113.840 3.291 0.000 0.000 0.070
C7 C2 #2 C9 20 1 1 0 105.022 -3.637 0.045 -0.124 0.300
C9 C2 #2 C7 1 1 20 0 105.022 -3.637 0.027 -0.073 0.300
C7 C2 #2 H2 20 1 5 0 115.285 4.285 0.045 0.159 0.327
H2 C2 #2 C7 5 1 20 0 115.285 4.285 0.000 0.000 0.069
C9 C2 #2 H2 1 1 5 0 118.985 8.436 0.027 0.128 0.227
H2 C2 #2 C9 5 1 1 0 118.985 8.436 0.000 0.001 0.070
C2 C3 #3 C4 1 1 20 0 99.927 -8.732 0.052 -0.343 0.300
C4 C3 #3 C2 20 1 1 0 99.927 -8.732 0.049 -0.322 0.300
C2 C3 #3 C10 1 1 1 0 104.287 -5.321 0.052 -0.143 0.206
C10 C3 #3 C2 1 1 1 0 104.287 -5.321 0.018 -0.049 0.206
C2 C3 #3 H3 1 1 5 0 115.399 4.850 0.052 0.144 0.227
H3 C3 #3 C2 5 1 1 0 115.399 4.850 -0.001 -0.001 0.070
C4 C3 #3 C10 20 1 1 0 104.537 -4.122 0.049 -0.152 0.300
C10 C3 #3 C4 1 1 20 0 104.537 -4.122 0.018 -0.055 0.300
C4 C3 #3 H3 20 1 5 0 114.418 3.418 0.049 0.137 0.327
H3 C3 #3 C4 5 1 20 0 114.418 3.418 -0.001 -0.001 0.069
C10 C3 #3 H3 1 1 5 0 116.338 5.789 0.018 0.059 0.227
H3 C3 #3 C10 5 1 1 0 116.338 5.789 -0.001 -0.002 0.070
C1 C4 #4 C3 20 20 1 0 106.036 -7.277 0.042 -0.003 0.004
C3 C4 #4 C1 1 20 20 0 106.036 -7.277 0.049 -0.160 0.179
C1 C4 #4 C5 20 20 20 4 88.665 -1.629 0.042 -0.049 0.283
C5 C4 #4 C1 20 20 20 4 88.665 -1.629 0.024 -0.027 0.283
C1 C4 #4 H4 20 20 5 0 119.058 5.118 0.042 0.043 0.079
H4 C4 #4 C1 5 20 20 0 119.058 5.118 -0.003 -0.004 0.101
C3 C4 #4 C5 1 20 20 0 102.266 -11.047 0.049 -0.243 0.179
C5 C4 #4 C3 20 20 1 0 102.266 -11.047 0.024 -0.003 0.004
C3 C4 #4 H4 1 20 5 0 118.507 4.450 0.049 0.158 0.290
H4 C4 #4 C3 5 20 1 0 118.507 4.450 -0.003 -0.003 0.098
C5 C4 #4 H4 20 20 5 0 117.407 3.467 0.024 0.016 0.079
H4 C4 #4 C5 5 20 20 0 117.407 3.467 -0.003 -0.003 0.101
C4 C5 #5 C6 20 20 20 4 89.309 -0.985 0.024 -0.017 0.283
C6 C5 #5 C4 20 20 20 4 89.309 -0.985 -0.001 0.001 0.283
C4 C5 #5 C8 20 20 20 0 105.049 -3.595 0.024 -0.064 0.300
C8 C5 #5 C4 20 20 20 0 105.049 -3.595 0.024 -0.066 0.300
C4 C5 #5 H5 20 20 5 0 121.104 7.164 0.024 0.033 0.079
H5 C5 #5 C4 5 20 20 0 121.104 7.164 -0.006 -0.011 0.101
C6 C5 #5 C8 20 20 20 4 89.813 -0.481 -0.001 0.000 0.283
C8 C5 #5 C6 20 20 20 4 89.813 -0.481 0.024 -0.008 0.283
C6 C5 #5 H5 20 20 5 0 119.792 5.852 -0.001 -0.001 0.079
H5 C5 #5 C6 5 20 20 0 119.792 5.852 -0.006 -0.009 0.101
C8 C5 #5 H5 20 20 5 0 123.136 9.196 0.024 0.044 0.079
H5 C5 #5 C8 5 20 20 0 123.136 9.196 -0.006 -0.014 0.101
C1 C6 #6 C5 20 20 20 4 89.961 -0.333 0.031 -0.007 0.283
C5 C6 #6 C1 20 20 20 4 89.961 -0.333 -0.001 0.000 0.283
C1 C6 #6 C7 20 20 20 0 104.381 -4.263 0.031 -0.100 0.300
C7 C6 #6 C1 20 20 20 0 104.381 -4.263 0.019 -0.063 0.300
C1 C6 #6 H6 20 20 5 0 122.717 8.777 0.031 0.054 0.079
H6 C6 #6 C1 5 20 20 0 122.717 8.777 -0.006 -0.012 0.101
C5 C6 #6 C7 20 20 20 4 88.656 -1.638 -0.001 0.001 0.283
C7 C6 #6 C5 20 20 20 4 88.656 -1.638 0.019 -0.023 0.283
C5 C6 #6 H6 20 20 5 0 119.131 5.191 -0.001 -0.001 0.079
H6 C6 #6 C5 5 20 20 0 119.131 5.191 -0.006 -0.007 0.101
C7 C6 #6 H6 20 20 5 0 122.821 8.881 0.019 0.034 0.079
H6 C6 #6 C7 5 20 20 0 122.821 8.881 -0.006 -0.013 0.101
C2 C7 #7 C6 1 20 20 0 103.447 -9.866 0.045 -0.201 0.179
C6 C7 #7 C2 20 20 1 0 103.447 -9.866 0.019 -0.002 0.004
C2 C7 #7 C8 1 20 20 0 107.966 -5.347 0.045 -0.109 0.179
C8 C7 #7 C2 20 20 1 0 107.966 -5.347 0.026 -0.001 0.004
C2 C7 #7 N3 1 20 45 0 116.774 8.700 0.045 0.296 0.300
N3 C7 #7 C2 45 20 1 0 116.774 8.700 0.001 0.010 0.300
C6 C7 #7 C8 20 20 20 4 88.993 -1.301 0.019 -0.018 0.283
C8 C7 #7 C6 20 20 20 4 88.993 -1.301 0.026 -0.024 0.283
C6 C7 #7 N3 20 20 45 0 118.959 8.869 0.019 0.130 0.300
N3 C7 #7 C6 45 20 20 0 118.959 8.869 0.001 0.010 0.300
C8 C7 #7 N3 20 20 45 0 116.764 6.674 0.026 0.132 0.300
N3 C7 #7 C8 45 20 20 0 116.764 6.674 0.001 0.007 0.300
C5 C8 #8 C7 20 20 20 4 87.508 -2.786 0.024 -0.048 0.283
C7 C8 #8 C5 20 20 20 4 87.508 -2.786 0.026 -0.052 0.283
C5 C8 #8 C10 20 20 1 0 103.033 -10.280 0.024 -0.003 0.004
C10 C8 #8 C5 1 20 20 0 103.033 -10.280 0.016 -0.076 0.179
C5 C8 #8 H7 20 20 5 0 116.638 2.698 0.024 0.013 0.079
H7 C8 #8 C5 5 20 20 0 116.638 2.698 -0.003 -0.002 0.101
C7 C8 #8 C10 20 20 1 0 104.206 -9.107 0.026 -0.002 0.004
C10 C8 #8 C7 1 20 20 0 104.206 -9.107 0.016 -0.067 0.179
C7 C8 #8 H7 20 20 5 0 118.684 4.744 0.026 0.025 0.079
H7 C8 #8 C7 5 20 20 0 118.684 4.744 -0.003 -0.003 0.101
C10 C8 #8 H7 1 20 5 0 120.940 6.883 0.016 0.082 0.290
H7 C8 #8 C10 5 20 1 0 120.940 6.883 -0.003 -0.004 0.098
C1 C9 #9 C2 20 1 1 0 97.095 -11.564 0.021 -0.180 0.300
C2 C9 #9 C1 1 1 20 0 97.095 -11.564 0.027 -0.231 0.300
C1 C9 #9 N1 20 1 45 0 114.543 8.208 0.021 0.128 0.300
N1 C9 #9 C1 45 1 20 0 114.543 8.208 0.006 0.036 0.300
C1 C9 #9 N2 20 1 45 0 114.044 7.709 0.021 0.120 0.300
N2 C9 #9 C1 45 1 20 0 114.044 7.709 0.010 0.061 0.300
C2 C9 #9 N1 1 1 45 0 114.413 9.385 0.027 0.188 0.300
N1 C9 #9 C2 45 1 1 0 114.413 9.385 0.006 0.041 0.300
C2 C9 #9 N2 1 1 45 0 113.423 8.395 0.027 0.168 0.300
N2 C9 #9 C2 45 1 1 0 113.423 8.395 0.010 0.066 0.300
N1 C9 #9 N2 45 1 45 0 103.807 1.719 0.006 0.007 0.300
N2 C9 #9 N1 45 1 45 0 103.807 1.719 0.010 0.014 0.300
C3 C10 #10 C8 1 1 20 0 97.031 -11.628 0.018 -0.156 0.300
C8 C10 #10 C3 20 1 1 0 97.031 -11.628 0.016 -0.144 0.300
C3 C10 #10 H8 1 1 5 0 112.595 2.046 0.018 0.021 0.227
H8 C10 #10 C3 5 1 1 0 112.595 2.046 0.001 0.000 0.070
C3 C10 #10 H9 1 1 5 0 112.650 2.101 0.018 0.021 0.227
H9 C10 #10 C3 5 1 1 0 112.650 2.101 0.002 0.001 0.070
C8 C10 #10 H8 20 1 5 0 112.439 1.439 0.016 0.019 0.327
H8 C10 #10 C8 5 1 20 0 112.439 1.439 0.001 0.000 0.069
C8 C10 #10 H9 20 1 5 0 111.925 0.925 0.016 0.013 0.327
H9 C10 #10 C8 5 1 20 0 111.925 0.925 0.002 0.000 0.069
H8 C10 #10 H9 5 1 5 0 109.752 0.916 0.001 0.000 0.115
H9 C10 #10 H8 5 1 5 0 109.752 0.916 0.002 0.000 0.115
C9 N1 #11 O1 1 45 32 0 117.351 -0.831 0.006 -0.004 0.300
O1 N1 #11 C9 32 45 1 0 117.351 -0.831 0.004 -0.002 0.300
C9 N1 #11 O2 1 45 32 0 117.487 -0.695 0.006 -0.003 0.300
O2 N1 #11 C9 32 45 1 0 117.487 -0.695 0.004 -0.002 0.300
O1 N1 #11 O2 32 45 32 0 125.142 -2.894 0.004 -0.008 0.300
O2 N1 #11 O1 32 45 32 0 125.142 -2.894 0.004 -0.009 0.300
C9 N2 #12 O3 1 45 32 0 117.651 -0.531 0.010 -0.004 0.300
O3 N2 #12 C9 32 45 1 0 117.651 -0.531 0.005 -0.002 0.300
C9 N2 #12 O4 1 45 32 0 117.579 -0.603 0.010 -0.005 0.300
O4 N2 #12 C9 32 45 1 0 117.579 -0.603 0.005 -0.002 0.300
O3 N2 #12 O4 32 45 32 0 124.735 -3.301 0.005 -0.013 0.300
O4 N2 #12 O3 32 45 32 0 124.735 -3.301 0.005 -0.013 0.300
C7 N3 #13 O5 20 45 32 0 117.226 -1.667 0.001 -0.002 0.300
O5 N3 #13 C7 32 45 20 0 117.226 -1.667 0.001 -0.002 0.300
C7 N3 #13 O6 20 45 32 0 116.807 -2.086 0.001 -0.002 0.300
O6 N3 #13 C7 32 45 20 0 116.807 -2.086 0.002 -0.003 0.300
O5 N3 #13 O6 32 45 32 0 125.966 -2.070 0.001 -0.002 0.300
O6 N3 #13 O5 32 45 32 0 125.966 -2.070 0.002 -0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -2.0833
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C9 N1 O1 O2 #15 1 45 32 32 -1.356 0.006 0.150
C9 N1 O2 O1 #14 1 45 32 32 1.358 0.006 0.150
O1 N1 O2 C9 #9 32 45 32 1 -1.473 0.007 0.150
C9 N2 O3 O4 #17 1 45 32 32 1.833 0.011 0.150
C9 N2 O4 O3 #16 1 45 32 32 -1.832 0.011 0.150
O3 N2 O4 C9 #9 32 45 32 1 1.976 0.013 0.150
C7 N3 O5 O6 #19 20 45 32 32 -0.316 0.000 0.150
C7 N3 O6 O5 #18 20 45 32 32 0.315 0.000 0.150
O5 N3 O6 C7 #7 32 45 32 20 -0.347 0.000 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0552
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C4 #4 C3 #3 C2 20 20 1 1 5 -15.634 0.295 0.000 0.000 0.350
C1 C4 #4 C3 #3 C10 20 20 1 1 0 -123.343 0.347 0.000 0.000 0.350
C1 C4 #4 C3 #3 H3 20 20 1 5 0 108.261 0.328 0.000 0.000 0.361
C1 C4 #4 C5 #5 C6 20 20 20 20 4 16.167 0.000 0.000 0.000 0.000
C1 C4 #4 C5 #5 C8 20 20 20 20 0 105.788 0.174 0.000 0.000 0.200
C1 C4 #4 C5 #5 H5 20 20 20 5 0 -108.795 0.262 -0.057 0.000 0.307
C1 C6 #6 C5 #5 C4 20 20 20 20 4 -16.281 0.000 0.000 0.000 0.000
C1 C6 #6 C5 #5 C8 20 20 20 20 0 -121.334 0.200 0.000 0.000 0.200
C1 C6 #6 C5 #5 H5 20 20 20 5 0 109.762 0.267 -0.057 0.000 0.307
C1 C6 #6 C7 #7 C2 20 20 20 1 5 -1.697 0.236 0.000 0.000 0.236
C1 C6 #6 C7 #7 C8 20 20 20 20 0 106.543 0.176 0.000 0.000 0.200
C1 C6 #6 C7 #7 N3 20 20 20 45 0 -133.124 0.177 0.000 0.000 0.200
C1 C9 #9 C2 #2 C3 20 1 1 1 5 -54.000 -0.328 0.200 -0.800 1.500
C1 C9 #9 C2 #2 C7 20 1 1 20 5 47.953 -0.130 0.200 -0.800 1.500
C1 C9 #9 C2 #2 H2 20 1 1 5 0 178.813 0.000 0.000 0.000 0.300
C1 C9 #9 N1 #11 O1 20 1 45 32 0 -144.411 0.064 0.000 0.000 0.100
C1 C9 #9 N1 #11 O2 20 1 45 32 0 34.060 0.039 0.000 0.000 0.100
C1 C9 #9 N2 #12 O3 20 1 45 32 0 148.690 0.053 0.000 0.000 0.100
C1 C9 #9 N2 #12 O4 20 1 45 32 0 -29.242 0.052 0.000 0.000 0.100
C2 C3 #3 C4 #4 C5 1 1 20 20 0 76.526 0.062 0.000 0.000 0.350
C2 C3 #3 C4 #4 H4 1 1 20 5 0 -152.620 0.151 0.000 0.000 0.350
C2 C3 #3 C10 #10 C8 1 1 1 20 5 -54.234 -0.334 0.200 -0.800 1.500
C2 C3 #3 C10 #10 H8 1 1 1 5 0 63.663 -0.042 0.639 -0.630 0.264
C2 C3 #3 C10 #10 H9 1 1 1 5 0 -171.566 0.003 0.639 -0.630 0.264
C2 C7 #7 C6 #6 C5 1 20 20 20 0 -91.312 -0.020 -0.063 -0.064 0.140
C2 C7 #7 C6 #6 H6 1 20 20 5 0 144.333 0.258 0.067 0.081 0.347
C2 C7 #7 C8 #8 C5 1 20 20 20 0 87.160 -0.037 -0.063 -0.064 0.140
C2 C7 #7 C8 #8 C10 1 20 20 1 5 -15.656 0.199 0.000 0.000 0.236
C2 C7 #7 C8 #8 H7 1 20 20 5 0 -153.648 0.160 0.067 0.081 0.347
C2 C7 #7 N3 #13 O5 1 20 45 32 0 -107.079 0.000 0.000 0.000 0.000
C2 C7 #7 N3 #13 O6 1 20 45 32 0 72.567 0.000 0.000 0.000 0.000
C2 C9 #9 C1 #1 C4 1 1 20 20 5 42.551 0.068 0.000 0.000 0.350
C2 C9 #9 C1 #1 C6 1 1 20 20 5 -48.469 0.031 0.000 0.000 0.350
C2 C9 #9 C1 #1 H1 1 1 20 5 0 178.010 0.001 0.000 0.000 0.350
C2 C9 #9 N1 #11 O1 1 1 45 32 0 -33.533 0.041 0.000 0.000 0.100
C2 C9 #9 N1 #11 O2 1 1 45 32 0 144.939 0.063 0.000 0.000 0.100
C2 C9 #9 N2 #12 O3 1 1 45 32 0 38.772 0.028 0.000 0.000 0.100
C2 C9 #9 N2 #12 O4 1 1 45 32 0 -139.160 0.077 0.000 0.000 0.100
C3 C2 #2 C7 #7 C6 1 1 20 20 0 76.873 0.064 0.000 0.000 0.350
C3 C2 #2 C7 #7 C8 1 1 20 20 5 -16.482 0.289 0.000 0.000 0.350
C3 C2 #2 C7 #7 N3 1 1 20 45 0 -150.419 0.171 0.000 0.000 0.350
C3 C2 #2 C9 #9 N1 1 1 1 45 0 -175.076 0.005 0.000 0.000 0.300
C3 C2 #2 C9 #9 N2 1 1 1 45 0 66.091 0.008 0.000 0.000 0.300
C3 C4 #4 C1 #1 C6 1 20 20 20 0 86.542 -0.040 -0.063 -0.064 0.140
C3 C4 #4 C1 #1 C9 1 20 20 1 5 -17.069 0.192 0.000 0.000 0.236
C3 C4 #4 C1 #1 H1 1 20 20 5 0 -155.542 0.141 0.067 0.081 0.347
C3 C4 #4 C5 #5 C6 1 20 20 20 0 -89.956 -0.026 -0.063 -0.064 0.140
C3 C4 #4 C5 #5 C8 1 20 20 20 5 -0.336 0.236 0.000 0.000 0.236
C3 C4 #4 C5 #5 H5 1 20 20 5 0 145.081 0.250 0.067 0.081 0.347
C3 C10 #10 C8 #8 C5 1 1 20 20 5 -49.514 0.026 0.000 0.000 0.350
C3 C10 #10 C8 #8 C7 1 1 20 20 5 41.206 0.078 0.000 0.000 0.350
C3 C10 #10 C8 #8 H7 1 1 20 5 0 178.009 0.001 0.000 0.000 0.350
C4 C1 #1 C6 #6 C5 20 20 20 20 4 16.096 0.000 0.000 0.000 0.000
C4 C1 #1 C6 #6 C7 20 20 20 20 0 -72.506 0.021 0.000 0.000 0.200
C4 C1 #1 C6 #6 H6 20 20 20 5 0 141.418 0.214 -0.057 0.000 0.307
C4 C1 #1 C9 #9 N1 20 20 1 45 0 163.529 0.061 0.000 0.000 0.350
C4 C1 #1 C9 #9 N2 20 20 1 45 0 -77.064 0.065 0.000 0.000 0.350
C4 C3 #3 C2 #2 C7 20 1 1 20 0 -64.012 0.003 0.000 0.000 0.300
C4 C3 #3 C2 #2 C9 20 1 1 1 5 43.492 0.057 0.200 -0.800 1.500
C4 C3 #3 C2 #2 H2 20 1 1 5 0 173.862 0.008 0.000 0.000 0.300
C4 C3 #3 C10 #10 C8 20 1 1 20 5 50.232 -0.213 0.200 -0.800 1.500
C4 C3 #3 C10 #10 H8 20 1 1 5 0 168.129 0.028 0.000 0.000 0.300
C4 C3 #3 C10 #10 H9 20 1 1 5 0 -67.100 0.010 0.000 0.000 0.300
C4 C5 #5 C6 #6 C7 20 20 20 20 0 88.105 0.090 0.000 0.000 0.200
C4 C5 #5 C6 #6 H6 20 20 20 5 0 -144.479 0.192 -0.057 0.000 0.307
C4 C5 #5 C8 #8 C7 20 20 20 20 0 -72.351 0.020 0.000 0.000 0.200
C4 C5 #5 C8 #8 C10 20 20 20 1 5 31.657 0.108 0.000 0.000 0.236
C4 C5 #5 C8 #8 H7 20 20 20 5 0 166.608 0.035 -0.057 0.000 0.307
C5 C4 #4 C1 #1 C6 20 20 20 20 4 -15.840 0.000 0.000 0.000 0.000
C5 C4 #4 C1 #1 C9 20 20 20 1 0 -119.450 0.075 -0.063 -0.064 0.140
C5 C4 #4 C1 #1 H1 20 20 20 5 0 102.077 0.222 -0.057 0.000 0.307
C5 C4 #4 C3 #3 C10 20 20 1 1 5 -31.184 0.164 0.000 0.000 0.350
C5 C4 #4 C3 #3 H3 20 20 1 5 0 -159.580 0.094 0.000 0.000 0.361
C5 C6 #6 C1 #1 C9 20 20 20 1 0 120.643 0.077 -0.063 -0.064 0.140
C5 C6 #6 C1 #1 H1 20 20 20 5 0 -102.354 0.224 -0.057 0.000 0.307
C5 C6 #6 C7 #7 C8 20 20 20 20 4 16.928 0.000 0.000 0.000 0.000
C5 C6 #6 C7 #7 N3 20 20 20 45 0 137.261 0.162 0.000 0.000 0.200
C5 C8 #8 C7 #7 C6 20 20 20 20 4 -16.656 0.000 0.000 0.000 0.000
C5 C8 #8 C7 #7 N3 20 20 20 45 0 -138.898 0.155 0.000 0.000 0.200
C5 C8 #8 C10 #10 H8 20 20 1 5 0 -167.534 0.037 0.000 0.000 0.361
C5 C8 #8 C10 #10 H9 20 20 1 5 0 68.386 0.017 0.000 0.000 0.361
C6 C1 #1 C4 #4 H4 20 20 20 5 0 -136.756 0.244 -0.057 0.000 0.307
C6 C1 #1 C9 #9 N1 20 20 1 45 0 72.509 0.036 0.000 0.000 0.350
C6 C1 #1 C9 #9 N2 20 20 1 45 0 -168.084 0.033 0.000 0.000 0.350
C6 C5 #5 C4 #4 H4 20 20 20 5 0 138.522 0.233 -0.057 0.000 0.307
C6 C5 #5 C8 #8 C7 20 20 20 20 4 16.883 0.000 0.000 0.000 0.000
C6 C5 #5 C8 #8 C10 20 20 20 1 0 120.891 0.077 -0.063 -0.064 0.140
C6 C5 #5 C8 #8 H7 20 20 20 5 0 -104.159 0.236 -0.057 0.000 0.307
C6 C7 #7 C2 #2 C9 20 20 1 1 5 -29.101 0.183 0.000 0.000 0.350
C6 C7 #7 C2 #2 H2 20 20 1 5 0 -162.074 0.074 0.000 0.000 0.361
C6 C7 #7 C8 #8 C10 20 20 20 1 0 -119.472 0.075 -0.063 -0.064 0.140
C6 C7 #7 C8 #8 H7 20 20 20 5 0 102.536 0.225 -0.057 0.000 0.307
C6 C7 #7 N3 #13 O5 20 20 45 32 0 18.154 0.000 0.000 0.000 0.000
C6 C7 #7 N3 #13 O6 20 20 45 32 0 -162.200 0.000 0.000 0.000 0.000
C7 C2 #2 C3 #3 C10 20 1 1 1 5 43.898 0.039 0.200 -0.800 1.500
C7 C2 #2 C3 #3 H3 20 1 1 5 0 172.780 0.011 0.000 0.000 0.300
C7 C2 #2 C9 #9 N1 20 1 1 45 0 -73.123 0.034 0.000 0.000 0.300
C7 C2 #2 C9 #9 N2 20 1 1 45 0 168.044 0.028 0.000 0.000 0.300
C7 C6 #6 C1 #1 C9 20 20 20 1 5 32.041 0.105 0.000 0.000 0.236
C7 C6 #6 C1 #1 H1 20 20 20 5 0 169.044 0.024 -0.057 0.000 0.307
C7 C6 #6 C5 #5 C8 20 20 20 20 4 -16.948 0.000 0.000 0.000 0.000
C7 C6 #6 C5 #5 H5 20 20 20 5 0 -145.852 0.182 -0.057 0.000 0.307
C7 C8 #8 C5 #5 H5 20 20 20 5 0 143.127 0.202 -0.057 0.000 0.307
C7 C8 #8 C10 #10 H8 20 20 1 5 0 -76.814 0.066 0.000 0.000 0.361
C7 C8 #8 C10 #10 H9 20 20 1 5 0 159.105 0.098 0.000 0.000 0.361
C8 C5 #5 C4 #4 H4 20 20 20 5 0 -131.857 0.269 -0.057 0.000 0.307
C8 C5 #5 C6 #6 H6 20 20 20 5 0 110.469 0.270 -0.057 0.000 0.307
C8 C7 #7 C2 #2 C9 20 20 1 1 0 -122.457 0.349 0.000 0.000 0.350
C8 C7 #7 C2 #2 H2 20 20 1 5 0 104.570 0.305 0.000 0.000 0.361
C8 C7 #7 C6 #6 H6 20 20 20 5 0 -107.427 0.255 -0.057 0.000 0.307
C8 C7 #7 N3 #13 O5 20 20 45 32 0 123.023 0.000 0.000 0.000 0.000
C8 C7 #7 N3 #13 O6 20 20 45 32 0 -57.331 0.000 0.000 0.000 0.000
C8 C10 #10 C3 #3 H3 20 1 1 5 0 177.454 0.001 0.000 0.000 0.300
C9 C1 #1 C4 #4 H4 1 20 20 5 0 119.634 0.425 0.067 0.081 0.347
C9 C1 #1 C6 #6 H6 1 20 20 5 0 -114.035 0.426 0.067 0.081 0.347
C9 C2 #2 C3 #3 C10 1 1 1 1 0 151.402 0.316 0.103 0.681 0.332
C9 C2 #2 C3 #3 H3 1 1 1 5 0 -79.716 -0.169 0.639 -0.630 0.264
C9 C2 #2 C7 #7 N3 1 1 20 45 0 103.606 0.289 0.000 0.000 0.350
C10 C3 #3 C2 #2 H2 1 1 1 5 0 -78.229 -0.163 0.639 -0.630 0.264
C10 C3 #3 C4 #4 H4 1 1 20 5 0 99.670 0.260 0.000 0.000 0.350
C10 C8 #8 C5 #5 H5 1 20 20 5 0 -112.866 0.424 0.067 0.081 0.347
C10 C8 #8 C7 #7 N3 1 20 20 45 0 118.286 0.200 0.000 0.000 0.200
N1 C9 #9 C1 #1 H1 45 1 20 5 0 -61.012 0.000 0.000 0.000 0.350
N1 C9 #9 C2 #2 H2 45 1 1 5 0 57.736 0.001 0.000 0.000 0.300
N1 C9 #9 N2 #12 O3 45 1 45 32 0 -85.999 0.040 0.000 0.000 0.100
N1 C9 #9 N2 #12 O4 45 1 45 32 0 96.069 0.066 0.000 0.000 0.100
N2 C9 #9 C1 #1 H1 45 1 20 5 0 58.395 0.001 0.000 0.000 0.350
N2 C9 #9 C2 #2 H2 45 1 1 5 0 -61.096 0.000 0.000 0.000 0.300
N2 C9 #9 N1 #11 O1 45 1 45 32 0 90.598 0.052 0.000 0.000 0.100
N2 C9 #9 N1 #11 O2 45 1 45 32 0 -90.931 0.052 0.000 0.000 0.100
N3 C7 #7 C2 #2 H2 45 20 1 5 0 -29.366 0.181 0.000 0.000 0.350
N3 C7 #7 C6 #6 H6 45 20 20 5 0 12.906 0.178 0.000 0.000 0.200
N3 C7 #7 C8 #8 H7 45 20 20 5 0 -19.706 0.151 0.000 0.000 0.200
H1 C1 #1 C4 #4 H4 5 20 20 5 0 -18.839 0.329 0.000 0.000 0.424
H1 C1 #1 C6 #6 H6 5 20 20 5 0 22.968 0.288 0.000 0.000 0.424
H2 C2 #2 C3 #3 H3 5 1 1 5 0 50.654 -0.578 0.284 -1.386 0.314
H3 C3 #3 C4 #4 H4 5 1 20 5 0 -28.726 0.183 0.000 0.000 0.344
H3 C3 #3 C10 #10 H8 5 1 1 5 0 -64.649 -0.924 0.284 -1.386 0.314
H3 C3 #3 C10 #10 H9 5 1 1 5 0 60.122 -0.829 0.284 -1.386 0.314
H4 C4 #4 C5 #5 H5 5 20 20 5 0 13.559 0.373 0.000 0.000 0.424
H5 C5 #5 C6 #6 H6 5 20 20 5 0 -18.435 0.333 0.000 0.000 0.424
H5 C5 #5 C8 #8 H7 5 20 20 5 0 22.085 0.297 0.000 0.000 0.424
H7 C8 #8 C10 #10 H8 5 20 1 5 0 59.989 0.000 0.000 0.000 0.344
H7 C8 #8 C10 #10 H9 5 20 1 5 0 -64.092 0.004 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 12.0981
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-31.643 22.593 63.500 -40.907 -54.863 0.627
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C2 #2 2.863 1.558 2.623 -1.065 0.000 3.938 0.068
C6 #6 C3 #3 2.844 1.686 2.798 -1.112 0.000 3.938 0.068
C7 #7 C4 #4 2.606 4.242 6.179 -1.938 0.000 3.938 0.068
C8 #8 C1 #1 3.106 0.510 1.143 -0.632 0.000 3.938 0.068
C9 #9 C5 #5 3.241 0.235 0.715 -0.480 0.000 3.938 0.068
C9 #9 C8 #8 3.551 -0.020 0.246 -0.266 0.000 3.938 0.068
C10 #10 C1 #1 3.537 -0.015 0.258 -0.273 0.000 3.938 0.068
C10 #10 C6 #6 3.226 0.260 0.755 -0.496 0.000 3.938 0.068
C10 #10 C9 #9 3.678 -0.052 0.160 -0.212 0.000 3.938 0.068
N1 #11 C3 #3 3.809 -0.064 0.124 -0.187 0.000 3.984 0.070
N1 #11 C4 #4 3.810 -0.064 0.123 -0.187 0.000 3.984 0.070
N1 #11 C5 #5 4.277 -0.060 0.028 -0.088 0.000 3.984 0.070
N1 #11 C6 #6 3.033 0.888 1.705 -0.817 0.000 3.984 0.070
N1 #11 C7 #7 3.065 0.765 1.529 -0.763 15.409 3.984 0.070
N1 #11 C8 #8 4.487 -0.049 0.015 -0.064 0.000 3.984 0.070
N2 #12 C3 #3 2.943 1.324 2.315 -0.992 0.000 3.984 0.070
N2 #12 C4 #4 3.104 0.638 1.343 -0.705 0.000 3.984 0.070
N2 #12 C5 #5 4.329 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #12 C6 #6 3.799 -0.063 0.127 -0.190 0.000 3.984 0.070
N2 #12 C7 #7 3.809 -0.064 0.123 -0.187 12.441 3.984 0.070
N2 #12 C10 #10 4.427 -0.052 0.018 -0.070 0.000 3.984 0.070
N3 #13 C1 #1 3.694 -0.048 0.180 -0.228 0.000 3.984 0.070
N3 #13 C3 #3 3.686 -0.046 0.185 -0.232 0.000 3.984 0.070
N3 #13 C4 #4 4.083 -0.068 0.051 -0.119 0.000 3.984 0.070
N3 #13 C5 #5 3.445 0.059 0.419 -0.360 0.000 3.984 0.070
N3 #13 C9 #9 3.421 0.078 0.454 -0.376 27.542 3.984 0.070
N3 #13 C10 #10 3.534 0.004 0.309 -0.305 0.000 3.984 0.070
N3 #13 N1 #11 3.453 0.086 0.479 -0.393 60.580 4.028 0.072
O1 #14 C1 #1 3.582 -0.058 0.143 -0.201 0.000 3.795 0.069
O1 #14 C2 #2 2.798 1.339 2.332 -0.993 0.000 3.795 0.069
O1 #14 C3 #3 4.281 -0.048 0.014 -0.063 0.000 3.795 0.069
O1 #14 C6 #6 3.797 -0.069 0.068 -0.137 0.000 3.795 0.069
O1 #14 C7 #7 3.355 0.010 0.318 -0.308 -12.222 3.795 0.069
O1 #14 N2 #12 3.024 0.564 1.235 -0.671 -33.701 3.850 0.070
O1 #14 N3 #13 3.304 0.079 0.458 -0.379 -41.132 3.850 0.070
O2 #15 C1 #1 2.800 1.323 2.309 -0.986 0.000 3.795 0.069
O2 #15 C2 #2 3.593 -0.060 0.138 -0.197 0.000 3.795 0.069
O2 #15 C4 #4 4.314 -0.047 0.013 -0.059 0.000 3.795 0.069
O2 #15 C6 #6 3.339 0.019 0.337 -0.318 0.000 3.795 0.069
O2 #15 C7 #7 3.843 -0.068 0.059 -0.127 -10.689 3.795 0.069
O2 #15 N2 #12 3.028 0.550 1.214 -0.664 -33.648 3.850 0.070
O2 #15 N3 #13 4.204 -0.056 0.022 -0.079 -32.435 3.850 0.070
O3 #16 C1 #1 3.601 -0.060 0.134 -0.194 0.000 3.795 0.069
O3 #16 C2 #2 2.817 1.230 2.181 -0.951 0.000 3.795 0.069
O3 #16 C3 #3 3.262 0.074 0.443 -0.370 0.000 3.795 0.069
O3 #16 C4 #4 3.910 -0.067 0.047 -0.114 0.000 3.795 0.069
O3 #16 C7 #7 4.308 -0.047 0.013 -0.060 -9.548 3.795 0.069
O3 #16 N1 #11 2.986 0.682 1.409 -0.727 -34.114 3.850 0.070
O3 #16 O1 #14 3.202 0.010 0.349 -0.339 27.609 3.620 0.076
O3 #16 O2 #15 3.885 -0.065 0.031 -0.096 22.817 3.620 0.076
O4 #17 C1 #1 2.772 1.499 2.551 -1.052 0.000 3.795 0.069
O4 #17 C2 #2 3.560 -0.055 0.154 -0.210 0.000 3.795 0.069
O4 #17 C3 #3 3.662 -0.066 0.109 -0.174 0.000 3.795 0.069
O4 #17 C4 #4 3.372 0.001 0.299 -0.298 0.000 3.795 0.069
O4 #17 C6 #6 4.276 -0.048 0.015 -0.063 0.000 3.795 0.069
O4 #17 N1 #11 3.077 0.423 1.022 -0.600 -33.123 3.850 0.070
O4 #17 O1 #14 3.977 -0.060 0.022 -0.082 22.297 3.620 0.076
O4 #17 O2 #15 3.326 -0.044 0.221 -0.265 26.597 3.620 0.076
O5 #18 C1 #1 3.960 -0.065 0.040 -0.104 0.000 3.795 0.069
O5 #18 C2 #2 3.397 -0.010 0.274 -0.284 0.000 3.795 0.069
O5 #18 C5 #5 4.010 -0.062 0.034 -0.096 0.000 3.795 0.069
O5 #18 C6 #6 2.832 1.146 2.063 -0.918 0.000 3.795 0.069
O5 #18 C8 #8 3.510 -0.046 0.184 -0.230 0.000 3.795 0.069
O5 #18 C9 #9 3.773 -0.069 0.074 -0.143 -21.697 3.795 0.069
O5 #18 N1 #11 3.373 0.028 0.359 -0.331 -40.347 3.850 0.070
O5 #18 O1 #14 3.248 -0.015 0.295 -0.310 27.230 3.620 0.076
O5 #18 O2 #15 3.818 -0.069 0.038 -0.108 23.215 3.620 0.076
O6 #19 C2 #2 3.115 0.254 0.752 -0.498 0.000 3.795 0.069
O6 #19 C3 #3 4.092 -0.058 0.026 -0.084 0.000 3.795 0.069
O6 #19 C5 #5 4.229 -0.051 0.017 -0.068 0.000 3.795 0.069
O6 #19 C6 #6 3.694 -0.067 0.097 -0.165 0.000 3.795 0.069
O6 #19 C8 #8 2.997 0.509 1.148 -0.639 0.000 3.795 0.069
O6 #19 C9 #9 4.265 -0.049 0.015 -0.064 -19.226 3.795 0.069
O6 #19 C10 #10 3.640 -0.064 0.117 -0.181 0.000 3.795 0.069
O6 #19 N1 #11 4.367 -0.048 0.013 -0.061 -31.265 3.850 0.070
O6 #19 O1 #14 3.964 -0.061 0.023 -0.084 22.368 3.620 0.076
H1 #20 C2 #2 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028
H1 #20 C3 #3 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H1 #20 C5 #5 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H1 #20 C7 #7 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028
H1 #20 N1 #11 2.982 0.122 0.335 -0.212 0.000 3.667 0.028
H1 #20 N2 #12 2.960 0.141 0.364 -0.223 0.000 3.667 0.028
H1 #20 O2 #15 2.800 0.096 0.325 -0.229 0.000 3.368 0.034
H1 #20 O4 #17 2.752 0.139 0.395 -0.256 0.000 3.368 0.034
H2 #21 C1 #1 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H2 #21 C4 #4 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028
H2 #21 C5 #5 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028
H2 #21 C6 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H2 #21 C8 #8 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H2 #21 C10 #10 2.871 0.175 0.419 -0.244 0.000 3.599 0.028
H2 #21 N1 #11 2.922 0.176 0.419 -0.242 0.000 3.667 0.028
H2 #21 N2 #12 2.929 0.169 0.408 -0.238 0.000 3.667 0.028
H2 #21 N3 #13 2.766 0.401 0.746 -0.345 0.000 3.667 0.028
H2 #21 O1 #14 2.718 0.175 0.453 -0.277 0.000 3.368 0.034
H2 #21 O3 #16 2.753 0.138 0.393 -0.256 0.000 3.368 0.034
H2 #21 O5 #18 3.665 -0.028 0.012 -0.040 0.000 3.368 0.034
H2 #21 O6 #19 2.918 0.026 0.202 -0.175 0.000 3.368 0.034
H3 #22 C1 #1 3.184 0.004 0.128 -0.125 0.000 3.599 0.028
H3 #22 C5 #5 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028
H3 #22 C6 #6 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028
H3 #22 C7 #7 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H3 #22 C8 #8 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H3 #22 C9 #9 2.887 0.159 0.394 -0.235 0.000 3.599 0.028
H3 #22 N2 #12 2.839 0.277 0.569 -0.291 0.000 3.667 0.028
H3 #22 O3 #16 2.883 0.043 0.232 -0.190 0.000 3.368 0.034
H3 #22 O4 #17 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034
H3 #22 H2 #21 2.612 0.006 0.106 -0.100 0.000 2.970 0.022
H4 #23 C2 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H4 #23 C6 #6 3.099 0.028 0.176 -0.149 0.000 3.599 0.028
H4 #23 C7 #7 3.688 -0.027 0.020 -0.048 0.000 3.599 0.028
H4 #23 C8 #8 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028
H4 #23 C9 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028
H4 #23 C10 #10 3.099 0.028 0.176 -0.148 0.000 3.599 0.028
H4 #23 N2 #12 3.544 -0.027 0.043 -0.069 0.000 3.667 0.028
H4 #23 O4 #17 3.482 -0.033 0.022 -0.055 0.000 3.368 0.034
H4 #23 H1 #20 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H4 #23 H3 #22 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H5 #24 C1 #1 2.927 0.124 0.338 -0.215 0.000 3.599 0.028
H5 #24 C3 #3 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H5 #24 C7 #7 3.131 0.017 0.156 -0.139 0.000 3.599 0.028
H5 #24 C10 #10 3.203 0.000 0.120 -0.120 0.000 3.599 0.028
H5 #24 H4 #23 2.623 0.004 0.101 -0.097 0.000 2.970 0.022
H6 #25 C2 #2 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H6 #25 C4 #4 3.137 0.016 0.153 -0.137 0.000 3.599 0.028
H6 #25 C8 #8 2.922 0.128 0.346 -0.217 0.000 3.599 0.028
H6 #25 C9 #9 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028
H6 #25 N1 #11 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028
H6 #25 N3 #13 2.888 0.214 0.475 -0.261 0.000 3.667 0.028
H6 #25 O2 #15 3.427 -0.034 0.028 -0.062 0.000 3.368 0.034
H6 #25 O5 #18 2.677 0.228 0.533 -0.305 0.000 3.368 0.034
H6 #25 H1 #20 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022
H6 #25 H5 #24 2.612 0.006 0.106 -0.100 0.000 2.970 0.022
H7 #26 C2 #2 3.483 -0.027 0.042 -0.069 0.000 3.599 0.028
H7 #26 C3 #3 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H7 #26 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H7 #26 C6 #6 2.853 0.194 0.447 -0.253 0.000 3.599 0.028
H7 #26 N3 #13 2.794 0.349 0.672 -0.323 0.000 3.667 0.028
H7 #26 O5 #18 3.641 -0.029 0.013 -0.041 0.000 3.368 0.034
H7 #26 O6 #19 3.006 -0.003 0.142 -0.144 0.000 3.368 0.034
H7 #26 H5 #24 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H8 #27 C2 #2 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H8 #27 C4 #4 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H8 #27 C5 #5 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028
H8 #27 C7 #7 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H8 #27 N3 #13 3.565 -0.027 0.040 -0.067 0.000 3.667 0.028
H8 #27 O6 #19 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034
H8 #27 H2 #21 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022
H8 #27 H3 #22 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022
H8 #27 H7 #26 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H9 #28 C2 #2 3.430 -0.025 0.051 -0.077 0.000 3.599 0.028
H9 #28 C4 #4 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H9 #28 C5 #5 2.716 0.403 0.751 -0.348 0.000 3.599 0.028
H9 #28 C7 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H9 #28 H3 #22 2.628 0.003 0.098 -0.096 0.000 2.970 0.022
H9 #28 H4 #23 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H9 #28 H7 #26 2.697 -0.009 0.072 -0.081 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL 981051408
New Structure Name/Conformational Index: CUJYUB10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S O1 #2 -O- C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CR C6 #8 CB
C7 #9 C=N C8 #10 CR N1 #11 NPD+ N2 #12 N=C
H1 #13 HO H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 O1 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 1 C6 #8 37
C7 #9 3 C8 #10 1 N1 #11 58 N2 #12 9
H1 #13 21 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 N1 #11 1.000 N2 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 O1 #2 -0.337 C1 #3 -0.150 C2 #4 -0.150
C3 #5 -0.150 C4 #6 0.211 C5 #7 0.488 C6 #8 0.447
C7 #9 0.505 C8 #10 0.230 N1 #11 -0.210 N2 #12 -0.513
H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 77.34275
Bond Stretching 2.45778
Angle Bending 6.13781
Out-of-Plane Bending 0.01620
Stretch-Bend 1.22785
Bond Torsion
Rotatable Bonds 7.92815
Ring Bonds 0.09449
Total Torsion 8.02265
Nonbonded
vdW Repulsion 51.89514
vdW Attraction -25.25206
Net vdW 26.64309
Electrostatic 32.83737
RMS gradient = 3.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C7 #9 15 3 0 1.759 1.748 0.011 0.029 3.536
S1 #1 C8 #10 15 1 0 1.807 1.805 0.002 0.001 2.893
O1 #2 N2 #12 6 9 0 1.399 1.395 0.004 0.005 4.491
O1 #2 H1 #13 6 21 0 0.977 0.972 0.005 0.017 7.794
C1 #3 C2 #4 37 37 0 1.389 1.374 0.015 0.082 5.573
C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.304 5.573
C1 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.010 5.306
C2 #4 C3 #5 37 37 0 1.385 1.374 0.011 0.050 5.573
C2 #4 H3 #15 37 5 0 1.090 1.084 0.006 0.012 5.306
C3 #5 C4 #6 37 37 0 1.389 1.374 0.015 0.089 5.573
C3 #5 H4 #16 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #6 N1 #11 37 58 0 1.355 1.326 0.029 0.438 7.432
C4 #6 H5 #17 37 5 0 1.088 1.084 0.004 0.005 5.306
C5 #7 N1 #11 1 58 0 1.478 1.451 0.027 0.222 4.329
C5 #7 H6 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H7 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H8 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #8 C7 #9 37 3 1 1.490 1.457 0.033 0.339 4.488
C6 #8 N1 #11 37 58 0 1.365 1.326 0.039 0.761 7.432
C7 #9 N2 #12 3 9 0 1.301 1.290 0.011 0.084 10.077
C8 #10 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 H11 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.4578
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C7 S1 #1 C8 3 15 1 0 100.175 97.326 2.849 0.231 1.325
N2 O1 #2 H1 9 6 21 0 104.013 101.592 2.421 0.141 1.115
C2 C1 #3 C6 37 37 37 0 119.990 119.977 0.013 0.000 0.669
C2 C1 #3 H2 37 37 5 0 119.018 120.571 -1.553 0.030 0.563
C6 C1 #3 H2 37 37 5 0 120.979 120.571 0.408 0.002 0.563
C1 C2 #4 C3 37 37 37 0 119.117 119.977 -0.860 0.011 0.669
C1 C2 #4 H3 37 37 5 0 120.394 120.571 -0.177 0.000 0.563
C3 C2 #4 H3 37 37 5 0 120.485 120.571 -0.086 0.000 0.563
C2 C3 #5 C4 37 37 37 0 119.519 119.977 -0.458 0.003 0.669
C2 C3 #5 H4 37 37 5 0 120.182 120.571 -0.389 0.002 0.563
C4 C3 #5 H4 37 37 5 0 120.298 120.571 -0.273 0.001 0.563
C3 C4 #6 N1 37 37 58 0 121.318 120.052 1.266 0.035 1.014
C3 C4 #6 H5 37 37 5 0 120.886 120.571 0.315 0.001 0.563
N1 C4 #6 H5 58 37 5 0 117.797 113.316 4.481 0.298 0.699
N1 C5 #7 H6 58 1 5 0 109.369 105.481 3.888 0.242 0.750
N1 C5 #7 H7 58 1 5 0 108.100 105.481 2.619 0.111 0.750
N1 C5 #7 H8 58 1 5 0 109.350 105.481 3.869 0.239 0.750
H6 C5 #7 H7 5 1 5 0 112.694 108.836 3.858 0.164 0.516
H6 C5 #7 H8 5 1 5 0 107.890 108.836 -0.946 0.010 0.516
H7 C5 #7 H8 5 1 5 0 109.402 108.836 0.566 0.004 0.516
C1 C6 #8 C7 37 37 3 1 120.476 114.475 6.001 0.604 0.798
C1 C6 #8 N1 37 37 58 0 119.885 120.052 -0.167 0.001 1.014
C7 C6 #8 N1 3 37 58 1 119.578 111.566 8.012 1.506 1.134
S1 C7 #9 C6 15 3 37 1 115.467 113.305 2.162 0.105 1.037
S1 C7 #9 N2 15 3 9 0 125.877 119.679 6.198 0.835 1.036
C6 C7 #9 N2 37 3 9 1 118.656 119.569 -0.913 0.018 0.997
S1 C8 #10 H9 15 1 5 0 109.063 109.609 -0.546 0.004 0.576
S1 C8 #10 H10 15 1 5 0 110.393 109.609 0.784 0.008 0.576
S1 C8 #10 H11 15 1 5 0 111.414 109.609 1.805 0.041 0.576
H9 C8 #10 H10 5 1 5 0 108.435 108.836 -0.401 0.002 0.516
H9 C8 #10 H11 5 1 5 0 108.184 108.836 -0.652 0.005 0.516
H10 C8 #10 H11 5 1 5 0 109.277 108.836 0.441 0.002 0.516
C4 N1 #11 C5 37 58 1 0 118.024 119.236 -1.212 0.033 1.003
C4 N1 #11 C6 37 58 37 0 120.164 122.710 -2.546 0.144 0.996
C5 N1 #11 C6 1 58 37 0 121.810 119.236 2.574 0.143 1.003
O1 N2 #12 C7 6 9 3 0 112.793 106.872 5.921 1.163 1.579
TOTAL ANGLE STRAIN ENERGY = 6.1378
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C7 S1 #1 C8 3 15 1 0 100.175 2.849 0.011 0.023 0.300
C8 S1 #1 C7 1 15 3 0 100.175 2.849 0.002 0.004 0.300
N2 O1 #2 H1 9 6 21 0 104.013 2.421 0.004 0.007 0.300
H1 O1 #2 N2 21 6 9 0 104.013 2.421 0.005 0.003 0.100
C2 C1 #3 C6 37 37 37 0 119.990 0.013 0.015 0.000 -0.411
C6 C1 #3 C2 37 37 37 0 119.990 0.013 0.028 0.000 -0.411
C2 C1 #3 H2 37 37 5 0 119.018 -1.553 0.015 -0.014 0.250
H2 C1 #3 C2 5 37 37 0 119.018 -1.553 0.005 -0.006 0.279
C6 C1 #3 H2 37 37 5 0 120.979 0.408 0.028 0.007 0.250
H2 C1 #3 C6 5 37 37 0 120.979 0.408 0.005 0.001 0.279
C1 C2 #4 C3 37 37 37 0 119.117 -0.860 0.015 0.013 -0.411
C3 C2 #4 C1 37 37 37 0 119.117 -0.860 0.011 0.010 -0.411
C1 C2 #4 H3 37 37 5 0 120.394 -0.177 0.015 -0.002 0.250
H3 C2 #4 C1 5 37 37 0 120.394 -0.177 0.006 -0.001 0.279
C3 C2 #4 H3 37 37 5 0 120.485 -0.086 0.011 -0.001 0.250
H3 C2 #4 C3 5 37 37 0 120.485 -0.086 0.006 0.000 0.279
C2 C3 #5 C4 37 37 37 0 119.519 -0.458 0.011 0.005 -0.411
C4 C3 #5 C2 37 37 37 0 119.519 -0.458 0.015 0.007 -0.411
C2 C3 #5 H4 37 37 5 0 120.182 -0.389 0.011 -0.003 0.250
H4 C3 #5 C2 5 37 37 0 120.182 -0.389 0.005 -0.001 0.279
C4 C3 #5 H4 37 37 5 0 120.298 -0.273 0.015 -0.003 0.250
H4 C3 #5 C4 5 37 37 0 120.298 -0.273 0.005 -0.001 0.279
C3 C4 #6 N1 37 37 58 0 121.318 1.266 0.015 0.014 0.300
N1 C4 #6 C3 58 37 37 0 121.318 1.266 0.029 0.028 0.300
C3 C4 #6 H5 37 37 5 0 120.886 0.315 0.015 0.003 0.250
H5 C4 #6 C3 5 37 37 0 120.886 0.315 0.004 0.001 0.279
N1 C4 #6 H5 58 37 5 0 117.797 4.481 0.029 0.100 0.300
H5 C4 #6 N1 5 37 58 0 117.797 4.481 0.004 0.004 0.100
N1 C5 #7 H6 58 1 5 0 109.369 3.888 0.027 0.080 0.300
H6 C5 #7 N1 5 1 58 0 109.369 3.888 -0.001 -0.001 0.100
N1 C5 #7 H7 58 1 5 0 108.100 2.619 0.027 0.054 0.300
H7 C5 #7 N1 5 1 58 0 108.100 2.619 -0.001 -0.001 0.100
N1 C5 #7 H8 58 1 5 0 109.350 3.869 0.027 0.080 0.300
H8 C5 #7 N1 5 1 58 0 109.350 3.869 0.001 0.001 0.100
H6 C5 #7 H7 5 1 5 0 112.694 3.858 -0.001 -0.001 0.115
H7 C5 #7 H6 5 1 5 0 112.694 3.858 -0.001 -0.001 0.115
H6 C5 #7 H8 5 1 5 0 107.890 -0.946 -0.001 0.000 0.115
H8 C5 #7 H6 5 1 5 0 107.890 -0.946 0.001 0.000 0.115
H7 C5 #7 H8 5 1 5 0 109.402 0.566 -0.001 0.000 0.115
H8 C5 #7 H7 5 1 5 0 109.402 0.566 0.001 0.000 0.115
C1 C6 #8 C7 37 37 3 1 120.476 6.001 0.028 0.093 0.217
C7 C6 #8 C1 3 37 37 1 120.476 6.001 0.033 0.090 0.179
C1 C6 #8 N1 37 37 58 0 119.885 -0.167 0.028 -0.004 0.300
N1 C6 #8 C1 58 37 37 0 119.885 -0.167 0.039 -0.005 0.300
C7 C6 #8 N1 3 37 58 1 119.578 8.012 0.033 0.202 0.300
N1 C6 #8 C7 58 37 3 1 119.578 8.012 0.039 0.237 0.300
S1 C7 #9 C6 15 3 37 2 115.467 2.162 0.011 0.029 0.500
C6 C7 #9 S1 37 3 15 2 115.467 2.162 0.033 0.055 0.300
S1 C7 #9 N2 15 3 9 0 125.877 6.198 0.011 0.084 0.500
N2 C7 #9 S1 9 3 15 0 125.877 6.198 0.011 0.051 0.300
C6 C7 #9 N2 37 3 9 2 118.656 -0.913 0.033 -0.023 0.300
N2 C7 #9 C6 9 3 37 2 118.656 -0.913 0.011 -0.008 0.300
S1 C8 #10 H9 15 1 5 0 109.063 -0.546 0.002 -0.001 0.255
H9 C8 #10 S1 5 1 15 0 109.063 -0.546 0.000 0.000 0.018
S1 C8 #10 H10 15 1 5 0 110.393 0.784 0.002 0.001 0.255
H10 C8 #10 S1 5 1 15 0 110.393 0.784 0.000 0.000 0.018
S1 C8 #10 H11 15 1 5 0 111.414 1.805 0.002 0.002 0.255
H11 C8 #10 S1 5 1 15 0 111.414 1.805 -0.001 0.000 0.018
H9 C8 #10 H10 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
H10 C8 #10 H9 5 1 5 0 108.435 -0.401 0.000 0.000 0.115
H9 C8 #10 H11 5 1 5 0 108.184 -0.652 0.000 0.000 0.115
H11 C8 #10 H9 5 1 5 0 108.184 -0.652 -0.001 0.000 0.115
H10 C8 #10 H11 5 1 5 0 109.277 0.441 0.000 0.000 0.115
H11 C8 #10 H10 5 1 5 0 109.277 0.441 -0.001 0.000 0.115
C4 N1 #11 C5 37 58 1 0 118.024 -1.212 0.029 -0.027 0.300
C5 N1 #11 C4 1 58 37 0 118.024 -1.212 0.027 -0.025 0.300
C4 N1 #11 C6 37 58 37 0 120.164 -2.546 0.029 -0.057 0.300
C6 N1 #11 C4 37 58 37 0 120.164 -2.546 0.039 -0.075 0.300
C5 N1 #11 C6 1 58 37 0 121.810 2.574 0.027 0.053 0.300
C6 N1 #11 C5 37 58 1 0 121.810 2.574 0.039 0.076 0.300
O1 N2 #12 C7 6 9 3 0 112.793 5.921 0.004 0.017 0.300
C7 N2 #12 O1 3 9 6 0 112.793 5.921 0.011 0.049 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2279
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 H2 #14 37 37 37 5 -1.131 0.000 0.015
C2 C1 H2 C6 #8 37 37 5 37 1.120 0.000 0.015
C6 C1 H2 C2 #4 37 37 5 37 -1.142 0.000 0.015
C1 C2 C3 H3 #15 37 37 37 5 0.663 0.000 0.015
C1 C2 H3 C3 #5 37 37 5 37 -0.671 0.000 0.015
C3 C2 H3 C1 #3 37 37 5 37 0.672 0.000 0.015
C2 C3 C4 H4 #16 37 37 37 5 0.252 0.000 0.015
C2 C3 H4 C4 #6 37 37 5 37 -0.253 0.000 0.015
C4 C3 H4 C2 #4 37 37 5 37 0.254 0.000 0.015
C3 C4 N1 H5 #17 37 37 58 5 -0.065 0.000 0.035
C3 C4 H5 N1 #11 37 37 5 58 0.064 0.000 0.035
N1 C4 H5 C3 #5 58 37 5 37 -0.062 0.000 0.035
C1 C6 C7 N1 #11 37 37 3 58 2.465 0.005 0.035
C1 C6 N1 C7 #9 37 37 58 3 -2.450 0.005 0.035
C7 C6 N1 C1 #3 3 37 58 37 2.443 0.005 0.035
S1 C7 C6 N2 #12 15 3 37 9 -0.167 0.000 0.130
S1 C7 N2 C6 #8 15 3 9 37 0.186 0.000 0.130
C6 C7 N2 S1 #1 37 3 9 15 -0.172 0.000 0.130
C4 N1 C5 C6 #8 37 58 1 37 0.433 0.000 0.025
C4 N1 C6 C5 #7 37 58 37 1 -0.442 0.000 0.025
C5 N1 C6 C4 #6 1 58 37 37 0.450 0.000 0.025
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C7 #9 C6 #8 C1 15 3 37 37 1 48.088 1.384 0.000 2.500 0.000
S1 C7 #9 C6 #8 N1 15 3 37 58 1 -134.746 1.261 0.000 2.500 0.000
S1 C7 #9 N2 #12 O1 15 3 9 6 0 -1.348 0.009 0.000 16.000 0.000
O1 N2 #12 C7 #9 C6 6 9 3 37 0 178.440 0.012 0.000 16.000 0.000
C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.268 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H4 37 37 37 5 0 -179.441 0.001 0.000 7.000 0.000
C1 C6 #8 C7 #9 N2 37 37 3 9 1 -131.722 1.393 0.000 2.500 0.000
C1 C6 #8 N1 #11 C4 37 37 58 37 0 0.483 0.000 0.000 6.000 0.000
C1 C6 #8 N1 #11 C5 37 37 58 1 0 -178.997 0.002 0.000 6.000 0.000
C2 C1 #3 C6 #8 C7 37 37 37 3 0 177.410 0.014 0.000 7.000 0.000
C2 C1 #3 C6 #8 N1 37 37 37 58 0 0.253 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 N1 37 37 37 58 0 0.471 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H5 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.620 0.001 0.000 7.000 0.000
C3 C2 #4 C1 #3 H2 37 37 37 5 0 178.086 0.008 0.000 7.000 0.000
C3 C4 #6 N1 #11 C5 37 37 58 1 0 178.649 0.003 0.000 6.000 0.000
C3 C4 #6 N1 #11 C6 37 37 58 37 0 -0.851 0.001 0.000 6.000 0.000
C4 C3 #5 C2 #4 H3 37 37 37 5 0 179.499 0.001 0.000 7.000 0.000
C4 N1 #11 C5 #7 H6 37 58 1 5 0 -136.482 0.000 0.000 0.000 0.000
C4 N1 #11 C5 #7 H7 37 58 1 5 0 100.484 0.000 0.000 0.000 0.000
C4 N1 #11 C5 #7 H8 37 58 1 5 0 -18.541 0.000 0.000 0.000 0.000
C4 N1 #11 C6 #8 C7 37 58 37 3 0 -176.700 0.020 0.000 6.000 0.000
C5 N1 #11 C4 #6 H5 1 58 37 5 0 -1.278 0.003 0.000 6.000 0.000
C5 N1 #11 C6 #8 C7 1 58 37 3 0 3.820 0.027 0.000 6.000 0.000
C6 C1 #3 C2 #4 H3 37 37 37 5 0 -179.852 0.000 0.000 7.000 0.000
C6 C7 #9 S1 #1 C8 37 3 15 1 2 114.139 1.185 0.000 1.423 0.000
C6 N1 #11 C4 #6 H5 37 58 37 5 0 179.223 0.001 0.000 6.000 0.000
C6 N1 #11 C5 #7 H6 37 58 1 5 0 43.008 0.000 0.000 0.000 0.000
C6 N1 #11 C5 #7 H7 37 58 1 5 0 -80.026 0.000 0.000 0.000 0.000
C6 N1 #11 C5 #7 H8 37 58 1 5 0 160.949 0.000 0.000 0.000 0.000
C7 S1 #1 C8 #10 H9 3 15 1 5 0 -170.868 0.022 0.000 0.000 0.400
C7 S1 #1 C8 #10 H10 3 15 1 5 0 -51.829 0.018 0.000 0.000 0.400
C7 S1 #1 C8 #10 H11 3 15 1 5 0 69.780 0.026 0.000 0.000 0.400
C7 C6 #8 C1 #3 H2 3 37 37 5 0 -1.271 0.003 0.000 7.000 0.000
C7 N2 #12 O1 #2 H1 3 9 6 21 0 -167.837 0.160 0.000 3.600 0.000
C8 S1 #1 C7 #9 N2 1 15 3 9 0 -66.067 1.189 0.000 1.423 0.000
N1 C4 #6 C3 #5 H4 58 37 37 5 0 -179.821 0.000 0.000 7.000 0.000
N1 C6 #8 C1 #3 H2 58 37 37 5 0 -178.428 0.005 0.000 7.000 0.000
N1 C6 #8 C7 #9 N2 58 37 3 9 1 45.444 1.269 0.000 2.500 0.000
H2 C1 #3 C2 #4 H3 5 37 37 5 0 -1.145 0.003 0.000 7.000 0.000
H3 C2 #4 C3 #5 H4 5 37 37 5 0 -0.210 0.000 0.000 7.000 0.000
H4 C3 #5 C4 #6 H5 5 37 37 5 0 0.104 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.0226
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
67.409 26.643 51.895 -25.252 32.837 7.928
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 2.877 3.577 5.726 -2.148 10.639 4.057 0.117
C1 #3 S1 #1 3.189 2.310 4.123 -1.813 4.279 4.286 0.134
C2 #4 S1 #1 4.520 -0.121 0.067 -0.189 4.044 4.286 0.134
C4 #6 S1 #1 5.008 -0.079 0.017 -0.096 -5.139 4.286 0.134
C4 #6 C1 #3 2.745 4.693 6.766 -2.073 -2.820 4.193 0.068
C5 #7 S1 #1 4.355 -0.120 0.075 -0.196 -13.647 4.180 0.128
C5 #7 O1 #2 4.001 -0.061 0.032 -0.092 -13.481 3.771 0.068
C5 #7 C1 #3 3.768 -0.044 0.178 -0.222 -4.775 4.075 0.067
C5 #7 C2 #4 4.254 -0.062 0.038 -0.100 -5.647 4.075 0.067
C5 #7 C3 #5 3.727 -0.035 0.203 -0.238 -4.826 4.075 0.067
C6 #8 O1 #2 3.645 -0.042 0.164 -0.207 -10.158 3.936 0.063
C6 #8 C3 #5 2.764 4.410 6.398 -1.988 -5.938 4.193 0.068
C7 #9 C2 #4 3.784 -0.044 0.180 -0.224 -4.919 4.095 0.067
C7 #9 C3 #5 4.253 -0.063 0.041 -0.104 -5.843 4.095 0.067
C7 #9 C4 #6 3.718 -0.028 0.224 -0.251 7.039 4.095 0.067
C7 #9 C5 #7 2.882 1.546 2.606 -1.060 20.927 3.961 0.068
C8 #10 O1 #2 3.089 0.260 0.757 -0.497 -8.200 3.771 0.068
C8 #10 C1 #3 4.584 -0.047 0.014 -0.061 -2.473 4.075 0.067
C8 #10 C5 #7 4.435 -0.048 0.014 -0.062 8.310 3.938 0.068
C8 #10 C6 #8 3.784 -0.047 0.169 -0.216 6.681 4.075 0.067
N1 #11 S1 #1 3.888 -0.107 0.231 -0.337 4.927 4.092 0.121
N1 #11 C2 #4 2.777 2.325 3.627 -1.303 2.775 3.975 0.064
N2 #12 C1 #3 3.547 0.011 0.308 -0.297 5.327 4.015 0.066
N2 #12 C4 #6 4.228 -0.061 0.034 -0.095 -8.403 4.015 0.066
N2 #12 C5 #7 2.824 1.510 2.569 -1.059 -28.927 3.867 0.069
N2 #12 C8 #10 3.289 0.106 0.502 -0.397 -8.800 3.867 0.069
N2 #12 N1 #11 2.930 0.591 1.286 -0.695 9.003 3.736 0.072
H1 #13 C7 #9 3.023 -0.018 0.098 -0.116 16.365 3.299 0.033
H2 #14 S1 #1 2.917 0.790 1.401 -0.611 -6.228 3.929 0.044
H2 #14 C3 #5 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H2 #14 C4 #6 3.834 -0.024 0.021 -0.046 2.706 3.793 0.025
H2 #14 C7 #9 2.742 0.394 0.734 -0.340 6.756 3.633 0.027
H2 #14 N1 #11 3.387 -0.033 0.036 -0.068 -2.283 3.409 0.033
H3 #15 C4 #6 3.390 -0.003 0.099 -0.102 2.292 3.793 0.025
H3 #15 C6 #8 3.408 -0.005 0.093 -0.099 4.831 3.793 0.025
H3 #15 H2 #14 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H4 #16 C1 #3 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025
H4 #16 C6 #8 3.852 -0.024 0.020 -0.044 5.709 3.793 0.025
H4 #16 N1 #11 3.374 -0.033 0.037 -0.070 -2.291 3.409 0.033
H4 #16 H3 #15 2.485 0.051 0.189 -0.137 2.210 2.970 0.022
H5 #17 C1 #3 3.833 -0.024 0.022 -0.046 -1.924 3.793 0.025
H5 #17 C2 #4 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H5 #17 C5 #7 2.580 0.760 1.242 -0.482 6.931 3.599 0.028
H5 #17 C6 #8 3.329 0.008 0.123 -0.115 4.944 3.793 0.025
H5 #17 H4 #16 2.497 0.046 0.179 -0.133 2.200 2.970 0.022
H6 #18 S1 #1 3.822 -0.043 0.063 -0.107 0.000 3.929 0.044
H6 #18 O1 #2 3.561 -0.031 0.015 -0.045 0.000 3.325 0.035
H6 #18 C1 #3 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H6 #18 C4 #6 3.228 0.037 0.177 -0.140 0.000 3.793 0.025
H6 #18 C6 #8 2.686 0.765 1.222 -0.457 0.000 3.793 0.025
H6 #18 C7 #9 2.642 0.631 1.062 -0.431 0.000 3.633 0.027
H6 #18 C8 #10 3.539 -0.028 0.035 -0.063 0.000 3.599 0.028
H6 #18 N2 #12 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H7 #19 C4 #6 2.998 0.179 0.405 -0.226 0.000 3.793 0.025
H7 #19 C6 #8 2.906 0.286 0.562 -0.276 0.000 3.793 0.025
H7 #19 C7 #9 3.073 0.050 0.213 -0.163 0.000 3.633 0.027
H7 #19 N2 #12 2.575 0.597 1.042 -0.445 0.000 3.489 0.031
H7 #19 H5 #17 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H8 #20 C3 #5 3.887 -0.024 0.018 -0.042 0.000 3.793 0.025
H8 #20 C4 #6 2.509 1.545 2.249 -0.704 0.000 3.793 0.025
H8 #20 C6 #8 3.351 0.004 0.114 -0.110 0.000 3.793 0.025
H8 #20 H5 #17 2.204 0.386 0.683 -0.297 0.000 2.970 0.022
H9 #21 C7 #9 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027
H10 #22 O1 #2 3.548 -0.031 0.015 -0.046 0.000 3.325 0.035
H10 #22 C5 #7 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028
H10 #22 C6 #8 3.575 -0.020 0.052 -0.072 0.000 3.793 0.025
H10 #22 C7 #9 2.845 0.231 0.499 -0.268 0.000 3.633 0.027
H10 #22 N2 #12 3.424 -0.031 0.040 -0.070 0.000 3.489 0.031
H10 #22 H6 #18 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022
H11 #23 O1 #2 2.537 0.435 0.843 -0.407 0.000 3.325 0.035
H11 #23 C7 #9 3.024 0.075 0.255 -0.181 0.000 3.633 0.027
H11 #23 N2 #12 3.137 -0.007 0.117 -0.125 0.000 3.489 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO 981051408
New Structure Name/Conformational Index: CULGEV10
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N N1 #2 NSO2 O1 #3 O2S O2 #4 O2S
O3 #5 OR C1 #6 CR3R C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 N1 #2 43 O1 #3 32 O2 #4 32
O3 #5 6 C1 #6 22 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 N1 #2 -0.452 O1 #3 -0.650 O2 #4 -0.650
O3 #5 -0.065 C1 #6 0.311 C2 #7 -0.032 C3 #8 -0.150
C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150
C8 #13 0.105 H1 #14 0.100 H2 #15 0.150 H3 #16 0.150
H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 6.39876
Bond Stretching 1.82791
Angle Bending 2.73582
Out-of-Plane Bending 0.00198
Stretch-Bend -0.76862
Bond Torsion
Rotatable Bonds 2.12720
Ring Bonds 1.72667
Total Torsion 3.85387
Nonbonded
vdW Repulsion 33.84216
vdW Attraction -17.75456
Net vdW 16.08760
Electrostatic -17.33980
RMS gradient = 3.75E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 18 43 0 1.708 1.710 -0.002 0.001 3.301
S1 #1 O1 #3 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 C8 #13 18 1 0 1.777 1.772 0.005 0.006 3.258
N1 #2 O3 #5 43 6 0 1.421 1.426 -0.005 0.007 3.937
N1 #2 C1 #6 43 22 0 1.471 1.466 0.005 0.007 4.070
O3 #5 C1 #6 6 22 0 1.443 1.433 0.010 0.033 4.556
C1 #6 C2 #7 22 37 0 1.503 1.471 0.032 0.311 4.481
C1 #6 H1 #14 22 5 0 1.086 1.082 0.004 0.006 5.191
C2 #7 C3 #8 37 37 0 1.406 1.374 0.032 0.378 5.573
C2 #7 C7 #12 37 37 0 1.406 1.374 0.032 0.386 5.573
C3 #8 C4 #9 37 37 0 1.397 1.374 0.023 0.211 5.573
C3 #8 H2 #15 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #9 C5 #10 37 37 0 1.392 1.374 0.018 0.124 5.573
C4 #9 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #10 C6 #11 37 37 0 1.392 1.374 0.018 0.123 5.573
C5 #10 H4 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.206 5.573
C6 #11 H5 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #12 H6 #19 37 5 0 1.089 1.084 0.005 0.010 5.306
C8 #13 H7 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #13 H8 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766
C8 #13 H9 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8279
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 O1 43 18 32 0 110.480 108.548 1.932 0.127 1.569
N1 S1 #1 O2 43 18 32 0 107.556 108.548 -0.992 0.034 1.569
N1 S1 #1 C8 43 18 1 0 99.821 98.014 1.807 0.102 1.449
O1 S1 #1 O2 32 18 32 0 120.511 120.924 -0.413 0.006 1.569
O1 S1 #1 C8 32 18 1 0 108.294 107.066 1.228 0.047 1.446
O2 S1 #1 C8 32 18 1 0 108.184 107.066 1.118 0.039 1.446
S1 N1 #2 O3 18 43 6 0 106.965 104.311 2.654 0.254 1.673
S1 N1 #2 C1 18 43 22 0 113.310 112.379 0.931 0.022 1.171
O3 N1 #2 C1 6 43 22 3 59.839 54.827 5.012 0.148 0.279
N1 O3 #5 C1 43 6 22 3 61.789 57.087 4.702 0.131 0.279
N1 C1 #6 O3 43 22 6 3 58.372 68.138 -9.766 0.400 0.179
N1 C1 #6 C2 43 22 37 0 119.300 119.789 -0.489 0.005 0.936
N1 C1 #6 H1 43 22 5 0 114.719 112.128 2.591 0.095 0.658
O3 C1 #6 C2 6 22 37 0 117.632 118.170 -0.538 0.007 1.093
O3 C1 #6 H1 6 22 5 0 117.280 117.836 -0.556 0.005 0.683
C2 C1 #6 H1 37 22 5 0 116.777 119.438 -2.661 0.084 0.532
C1 C2 #7 C3 22 37 37 0 121.403 125.777 -4.374 0.348 0.805
C1 C2 #7 C7 22 37 37 0 121.174 125.777 -4.603 0.386 0.805
C3 C2 #7 C7 37 37 37 0 117.414 119.977 -2.563 0.098 0.669
C2 C3 #8 C4 37 37 37 0 121.396 119.977 1.419 0.029 0.669
C2 C3 #8 H2 37 37 5 0 119.677 120.571 -0.894 0.010 0.563
C4 C3 #8 H2 37 37 5 0 118.927 120.571 -1.644 0.034 0.563
C3 C4 #9 C5 37 37 37 0 119.997 119.977 0.020 0.000 0.669
C3 C4 #9 H3 37 37 5 0 119.986 120.571 -0.585 0.004 0.563
C5 C4 #9 H3 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C4 C5 #10 C6 37 37 37 0 119.794 119.977 -0.183 0.000 0.669
C4 C5 #10 H4 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
C6 C5 #10 H4 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C5 C6 #11 C7 37 37 37 0 119.979 119.977 0.002 0.000 0.669
C5 C6 #11 H5 37 37 5 0 120.074 120.571 -0.497 0.003 0.563
C7 C6 #11 H5 37 37 5 0 119.946 120.571 -0.625 0.005 0.563
C2 C7 #12 C6 37 37 37 0 121.420 119.977 1.443 0.030 0.669
C2 C7 #12 H6 37 37 5 0 119.568 120.571 -1.003 0.013 0.563
C6 C7 #12 H6 37 37 5 0 119.012 120.571 -1.559 0.030 0.563
S1 C8 #13 H7 18 1 5 0 107.979 106.855 1.124 0.018 0.663
S1 C8 #13 H8 18 1 5 0 108.988 106.855 2.133 0.065 0.663
S1 C8 #13 H9 18 1 5 0 109.001 106.855 2.146 0.066 0.663
H7 C8 #13 H8 5 1 5 0 109.850 108.836 1.014 0.012 0.516
H7 C8 #13 H9 5 1 5 0 109.842 108.836 1.006 0.011 0.516
H8 C8 #13 H9 5 1 5 0 111.113 108.836 2.277 0.058 0.516
TOTAL ANGLE STRAIN ENERGY = 2.7358
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 O1 43 18 32 0 110.480 1.932 -0.002 -0.003 0.281
O1 S1 #1 N1 32 18 43 0 110.480 1.932 0.000 0.000 0.384
N1 S1 #1 O2 43 18 32 0 107.556 -0.992 -0.002 0.001 0.281
O2 S1 #1 N1 32 18 43 0 107.556 -0.992 -0.001 0.001 0.384
N1 S1 #1 C8 43 18 1 0 99.821 1.807 -0.002 -0.006 0.607
C8 S1 #1 N1 1 18 43 0 99.821 1.807 0.005 0.000 -0.008
O1 S1 #1 O2 32 18 32 0 120.511 -0.413 0.000 0.000 0.404
O2 S1 #1 O1 32 18 32 0 120.511 -0.413 -0.001 0.000 0.404
O1 S1 #1 C8 32 18 1 0 108.294 1.228 0.000 0.000 0.390
C8 S1 #1 O1 1 18 32 0 108.294 1.228 0.005 -0.001 -0.091
O2 S1 #1 C8 32 18 1 0 108.184 1.118 -0.001 -0.001 0.390
C8 S1 #1 O2 1 18 32 0 108.184 1.118 0.005 -0.001 -0.091
S1 N1 #2 O3 18 43 6 0 106.965 2.654 -0.002 -0.007 0.500
O3 N1 #2 S1 6 43 18 0 106.965 2.654 -0.005 -0.010 0.300
S1 N1 #2 C1 18 43 22 0 113.310 0.931 -0.002 -0.002 0.500
C1 N1 #2 S1 22 43 18 0 113.310 0.931 0.005 0.003 0.300
O3 N1 #2 C1 6 43 22 5 59.839 5.012 -0.005 -0.018 0.300
C1 N1 #2 O3 22 43 6 5 59.839 5.012 0.005 0.018 0.300
N1 O3 #5 C1 43 6 22 5 61.789 4.702 -0.005 -0.017 0.300
C1 O3 #5 N1 22 6 43 5 61.789 4.702 0.010 0.036 0.300
N1 C1 #6 O3 43 22 6 5 58.372 -9.766 0.005 -0.035 0.300
O3 C1 #6 N1 6 22 43 5 58.372 -9.766 0.010 -0.074 0.300
N1 C1 #6 C2 43 22 37 0 119.300 -0.489 0.005 -0.002 0.300
C2 C1 #6 N1 37 22 43 0 119.300 -0.489 0.032 -0.012 0.300
N1 C1 #6 H1 43 22 5 0 114.719 2.591 0.005 0.009 0.300
H1 C1 #6 N1 5 22 43 0 114.719 2.591 0.004 0.003 0.100
O3 C1 #6 C2 6 22 37 0 117.632 -0.538 0.010 -0.004 0.300
C2 C1 #6 O3 37 22 6 0 117.632 -0.538 0.032 -0.013 0.300
O3 C1 #6 H1 6 22 5 0 117.280 -0.556 0.010 -0.004 0.300
H1 C1 #6 O3 5 22 6 0 117.280 -0.556 0.004 -0.001 0.100
C2 C1 #6 H1 37 22 5 0 116.777 -2.661 0.032 -0.064 0.300
H1 C1 #6 C2 5 22 37 0 116.777 -2.661 0.004 -0.003 0.100
C1 C2 #7 C3 22 37 37 0 121.403 -4.374 0.032 -0.106 0.300
C3 C2 #7 C1 37 37 22 0 121.403 -4.374 0.032 -0.104 0.300
C1 C2 #7 C7 22 37 37 0 121.174 -4.603 0.032 -0.111 0.300
C7 C2 #7 C1 37 37 22 0 121.174 -4.603 0.032 -0.111 0.300
C3 C2 #7 C7 37 37 37 0 117.414 -2.563 0.032 0.084 -0.411
C7 C2 #7 C3 37 37 37 0 117.414 -2.563 0.032 0.085 -0.411
C2 C3 #8 C4 37 37 37 0 121.396 1.419 0.032 -0.046 -0.411
C4 C3 #8 C2 37 37 37 0 121.396 1.419 0.023 -0.034 -0.411
C2 C3 #8 H2 37 37 5 0 119.677 -0.894 0.032 -0.018 0.250
H2 C3 #8 C2 5 37 37 0 119.677 -0.894 0.005 -0.003 0.279
C4 C3 #8 H2 37 37 5 0 118.927 -1.644 0.023 -0.024 0.250
H2 C3 #8 C4 5 37 37 0 118.927 -1.644 0.005 -0.005 0.279
C3 C4 #9 C5 37 37 37 0 119.997 0.020 0.023 0.000 -0.411
C5 C4 #9 C3 37 37 37 0 119.997 0.020 0.018 0.000 -0.411
C3 C4 #9 H3 37 37 5 0 119.986 -0.585 0.023 -0.009 0.250
H3 C4 #9 C3 5 37 37 0 119.986 -0.585 0.003 -0.001 0.279
C5 C4 #9 H3 37 37 5 0 120.017 -0.554 0.018 -0.006 0.250
H3 C4 #9 C5 5 37 37 0 120.017 -0.554 0.003 -0.001 0.279
C4 C5 #10 C6 37 37 37 0 119.794 -0.183 0.018 0.003 -0.411
C6 C5 #10 C4 37 37 37 0 119.794 -0.183 0.018 0.003 -0.411
C4 C5 #10 H4 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250
H4 C5 #10 C4 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
C6 C5 #10 H4 37 37 5 0 120.090 -0.481 0.018 -0.005 0.250
H4 C5 #10 C6 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C5 C6 #11 C7 37 37 37 0 119.979 0.002 0.018 0.000 -0.411
C7 C6 #11 C5 37 37 37 0 119.979 0.002 0.023 0.000 -0.411
C5 C6 #11 H5 37 37 5 0 120.074 -0.497 0.018 -0.006 0.250
H5 C6 #11 C5 5 37 37 0 120.074 -0.497 0.003 -0.001 0.279
C7 C6 #11 H5 37 37 5 0 119.946 -0.625 0.023 -0.009 0.250
H5 C6 #11 C7 5 37 37 0 119.946 -0.625 0.003 -0.001 0.279
C2 C7 #12 C6 37 37 37 0 121.420 1.443 0.032 -0.048 -0.411
C6 C7 #12 C2 37 37 37 0 121.420 1.443 0.023 -0.035 -0.411
C2 C7 #12 H6 37 37 5 0 119.568 -1.003 0.032 -0.020 0.250
H6 C7 #12 C2 5 37 37 0 119.568 -1.003 0.005 -0.004 0.279
C6 C7 #12 H6 37 37 5 0 119.012 -1.559 0.023 -0.023 0.250
H6 C7 #12 C6 5 37 37 0 119.012 -1.559 0.005 -0.006 0.279
S1 C8 #13 H7 18 1 5 0 107.979 1.124 0.005 0.003 0.218
H7 C8 #13 S1 5 1 18 0 107.979 1.124 -0.001 0.000 0.121
S1 C8 #13 H8 18 1 5 0 108.988 2.133 0.005 0.006 0.218
H8 C8 #13 S1 5 1 18 0 108.988 2.133 -0.001 -0.001 0.121
S1 C8 #13 H9 18 1 5 0 109.001 2.146 0.005 0.006 0.218
H9 C8 #13 S1 5 1 18 0 109.001 2.146 -0.001 -0.001 0.121
H7 C8 #13 H8 5 1 5 0 109.850 1.014 -0.001 0.000 0.115
H8 C8 #13 H7 5 1 5 0 109.850 1.014 -0.001 0.000 0.115
H7 C8 #13 H9 5 1 5 0 109.842 1.006 -0.001 0.000 0.115
H9 C8 #13 H7 5 1 5 0 109.842 1.006 -0.001 0.000 0.115
H8 C8 #13 H9 5 1 5 0 111.113 2.277 -0.001 -0.001 0.115
H9 C8 #13 H8 5 1 5 0 111.113 2.277 -0.001 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7686
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 O3 C1 #6 18 43 6 22 55.534 0.000 0.000
S1 N1 C1 O3 #5 18 43 22 6 -59.168 0.000 0.000
O3 N1 C1 S1 #1 6 43 22 18 65.791 0.000 0.000
C1 C2 C3 C7 #12 22 37 37 37 0.927 0.001 0.035
C1 C2 C7 C3 #8 22 37 37 37 -0.925 0.001 0.035
C3 C2 C7 C1 #6 37 37 37 22 0.892 0.001 0.035
C2 C3 C4 H2 #15 37 37 37 5 0.147 0.000 0.015
C2 C3 H2 C4 #9 37 37 5 37 -0.145 0.000 0.015
C4 C3 H2 C2 #7 37 37 5 37 0.144 0.000 0.015
C3 C4 C5 H3 #16 37 37 37 5 0.000 0.000 0.015
C3 C4 H3 C5 #10 37 37 5 37 0.000 0.000 0.015
C5 C4 H3 C3 #8 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H4 #17 37 37 37 5 0.000 0.000 0.015
C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015
C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H5 #18 37 37 37 5 0.000 0.000 0.015
C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015
C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 H6 #19 37 37 37 5 -0.179 0.000 0.015
C2 C7 H6 C6 #11 37 37 5 37 0.175 0.000 0.015
C6 C7 H6 C2 #7 37 37 5 37 -0.174 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0020
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 O3 #5 C1 18 43 6 22 0 -107.531 0.246 0.000 0.000 0.274
S1 N1 #2 C1 #6 O3 18 43 22 6 0 96.724 0.200 0.000 0.000 0.297
S1 N1 #2 C1 #6 C2 18 43 22 37 0 -157.076 0.095 0.000 0.000 0.297
S1 N1 #2 C1 #6 H1 18 43 22 5 0 -11.279 0.272 0.000 0.000 0.297
N1 S1 #1 C8 #13 H7 43 18 1 5 0 -178.573 0.000 0.000 -0.412 0.121
N1 S1 #1 C8 #13 H8 43 18 1 5 0 62.139 -0.322 0.000 -0.412 0.121
N1 S1 #1 C8 #13 H9 43 18 1 5 0 -59.287 -0.304 0.000 -0.412 0.121
N1 O3 #5 C1 #6 C2 43 6 22 37 0 -109.046 0.200 0.000 0.000 0.217
N1 O3 #5 C1 #6 H1 43 6 22 5 0 103.589 0.179 0.000 0.000 0.217
N1 C1 #6 C2 #7 C3 43 22 37 37 0 -122.031 0.000 0.000 0.000 0.000
N1 C1 #6 C2 #7 C7 43 22 37 37 0 59.052 0.000 0.000 0.000 0.000
O1 S1 #1 N1 #2 O3 32 18 43 6 0 17.973 0.278 0.000 0.000 0.350
O1 S1 #1 N1 #2 C1 32 18 43 22 0 -45.890 0.046 0.000 0.000 0.350
O1 S1 #1 C8 #13 H7 32 18 1 5 0 65.882 0.496 0.000 0.585 0.388
O1 S1 #1 C8 #13 H8 32 18 1 5 0 -53.407 0.389 0.000 0.585 0.388
O1 S1 #1 C8 #13 H9 32 18 1 5 0 -174.832 0.012 0.000 0.585 0.388
O2 S1 #1 N1 #2 O3 32 18 43 6 0 151.334 0.163 0.000 0.000 0.350
O2 S1 #1 N1 #2 C1 32 18 43 22 0 87.472 0.152 0.000 0.000 0.350
O2 S1 #1 C8 #13 H7 32 18 1 5 0 -66.297 0.501 0.000 0.585 0.388
O2 S1 #1 C8 #13 H8 32 18 1 5 0 174.415 0.014 0.000 0.585 0.388
O2 S1 #1 C8 #13 H9 32 18 1 5 0 52.989 0.386 0.000 0.585 0.388
O3 N1 #2 S1 #1 C8 6 43 18 1 0 -95.900 0.228 0.000 0.000 0.350
O3 N1 #2 C1 #6 C2 6 43 22 37 0 106.200 0.260 0.000 0.000 0.297
O3 N1 #2 C1 #6 H1 6 43 22 5 0 -108.003 0.269 0.000 0.000 0.297
O3 C1 #6 C2 #7 C3 6 22 37 37 0 -54.674 0.000 0.000 0.000 0.000
O3 C1 #6 C2 #7 C7 6 22 37 37 0 126.410 0.000 0.000 0.000 0.000
C1 N1 #2 S1 #1 C8 22 43 18 1 0 -159.763 0.089 0.000 0.000 0.350
C1 C2 #7 C3 #8 C4 22 37 37 37 0 -179.228 0.001 0.000 7.000 0.000
C1 C2 #7 C3 #8 H2 22 37 37 5 0 0.941 0.002 0.000 7.000 0.000
C1 C2 #7 C7 #12 C6 22 37 37 37 0 179.231 0.001 0.000 7.000 0.000
C1 C2 #7 C7 #12 H6 22 37 37 5 0 -0.975 0.002 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.142 0.000 0.000 7.000 0.000
C2 C3 #8 C4 #9 H3 37 37 37 5 0 -179.829 0.000 0.000 7.000 0.000
C2 C7 #12 C6 #11 C5 37 37 37 37 0 -0.141 0.000 0.000 7.000 0.000
C2 C7 #12 C6 #11 H5 37 37 37 5 0 179.823 0.000 0.000 7.000 0.000
C3 C2 #7 C1 #6 H1 37 37 22 5 0 92.855 0.000 0.000 0.000 0.000
C3 C2 #7 C7 #12 C6 37 37 37 37 0 0.273 0.000 0.000 7.000 0.000
C3 C2 #7 C7 #12 H6 37 37 37 5 0 -179.933 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 H4 37 37 37 5 0 -179.957 0.000 0.000 7.000 0.000
C4 C3 #8 C2 #7 C7 37 37 37 37 0 -0.273 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000
C5 C4 #9 C3 #8 H2 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000
C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.937 0.000 0.000 7.000 0.000
C6 C5 #10 C4 #9 H3 37 37 37 5 0 179.971 0.000 0.000 7.000 0.000
C7 C2 #7 C1 #6 H1 37 37 22 5 0 -86.061 0.000 0.000 0.000 0.000
C7 C2 #7 C3 #8 H2 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000
C7 C6 #11 C5 #10 H4 37 37 37 5 0 179.957 0.000 0.000 7.000 0.000
H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000
H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.027 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 3.8539
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.875 16.088 33.842 -17.755 -17.340 2.127
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #5 O1 #3 2.664 1.360 2.410 -1.050 3.877 3.590 0.076
O3 #5 O2 #4 3.688 -0.074 0.054 -0.128 2.815 3.590 0.076
C1 #6 O1 #3 2.990 0.586 1.258 -0.672 -16.562 3.823 0.068
C1 #6 O2 #4 3.317 0.048 0.392 -0.344 -14.951 3.823 0.068
C2 #7 S1 #1 4.034 -0.132 0.164 -0.297 -2.601 4.100 0.133
C2 #7 O1 #3 4.493 -0.044 0.012 -0.056 1.520 3.955 0.064
C2 #7 O2 #4 4.472 -0.044 0.013 -0.057 1.527 3.955 0.064
C3 #8 N1 #2 3.667 -0.023 0.238 -0.261 4.542 4.055 0.068
C3 #8 O3 #5 3.121 0.433 0.998 -0.565 0.766 3.936 0.063
C4 #9 O3 #5 4.454 -0.043 0.012 -0.056 0.719 3.936 0.063
C4 #9 C1 #6 3.826 -0.051 0.158 -0.209 -2.998 4.095 0.067
C5 #10 C1 #6 4.329 -0.060 0.033 -0.093 -3.538 4.095 0.067
C5 #10 C2 #7 2.826 3.556 5.283 -1.727 0.416 4.193 0.068
C6 #11 N1 #2 4.522 -0.050 0.016 -0.066 4.924 4.055 0.068
C6 #11 C1 #6 3.824 -0.051 0.158 -0.209 -2.999 4.095 0.067
C6 #11 C3 #8 2.782 4.137 6.043 -1.906 1.979 4.193 0.068
C7 #12 S1 #1 4.593 -0.096 0.030 -0.127 -14.298 4.100 0.133
C7 #12 N1 #2 3.196 0.518 1.155 -0.637 5.203 4.055 0.068
C7 #12 O3 #5 3.649 -0.043 0.162 -0.205 0.656 3.936 0.063
C7 #12 C4 #9 2.782 4.145 6.053 -1.908 1.979 4.193 0.068
C8 #13 O3 #5 3.360 -0.003 0.285 -0.288 -0.499 3.771 0.068
C8 #13 C1 #6 4.006 -0.067 0.059 -0.126 2.009 3.961 0.068
H1 #14 S1 #1 2.676 1.099 1.896 -0.797 12.176 3.643 0.054
H1 #14 O1 #3 2.679 0.225 0.529 -0.304 -7.909 3.368 0.034
H1 #14 O2 #4 3.138 -0.026 0.084 -0.109 -6.770 3.368 0.034
H1 #14 C3 #8 3.150 0.070 0.235 -0.164 -1.168 3.793 0.025
H1 #14 C7 #12 3.103 0.097 0.278 -0.181 -1.185 3.793 0.025
H2 #15 O3 #5 2.951 0.002 0.155 -0.153 -1.079 3.325 0.035
H2 #15 C1 #6 2.749 0.381 0.715 -0.334 4.151 3.633 0.027
H2 #15 C5 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H2 #15 C6 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H2 #15 C7 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H3 #16 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025
H3 #16 C6 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #16 C7 #12 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025
H3 #16 H2 #15 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H4 #17 C2 #7 3.913 -0.024 0.016 -0.040 -0.402 3.793 0.025
H4 #17 C3 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #17 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H4 #17 H3 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H5 #18 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025
H5 #18 C3 #8 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H5 #18 C4 #9 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #18 H4 #17 2.482 0.053 0.192 -0.139 2.214 2.970 0.022
H6 #19 N1 #2 3.042 0.040 0.207 -0.166 -7.281 3.563 0.030
H6 #19 C1 #6 2.743 0.392 0.732 -0.339 4.160 3.633 0.027
H6 #19 C3 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #19 C4 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #19 C5 #10 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H6 #19 H5 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022
H7 #20 N1 #2 3.632 -0.029 0.023 -0.052 0.000 3.563 0.030
H7 #20 O1 #3 2.899 0.035 0.217 -0.183 0.000 3.368 0.034
H7 #20 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H8 #21 N1 #2 2.854 0.173 0.423 -0.251 0.000 3.563 0.030
H8 #21 O1 #3 2.821 0.080 0.298 -0.218 0.000 3.368 0.034
H8 #21 O2 #4 3.531 -0.032 0.019 -0.051 0.000 3.368 0.034
H8 #21 O3 #5 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035
H9 #22 N1 #2 2.828 0.202 0.468 -0.266 0.000 3.563 0.030
H9 #22 O1 #3 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034
H9 #22 O2 #4 2.816 0.084 0.304 -0.221 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI 981051408
New Structure Name/Conformational Index: CULHIA10
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 6
SUBRING 1 has 2 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR N1 #6 NR C6 #7 CR C7 #8 CR
N2 #9 N3OX C8 #10 CR C9 #11 CR C10 #12 CR
C11 #13 CR C12 #14 CR O1 #15 OXN H1 #16 HC
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC
H18 #33 HC H19 #34 HC H20 #35 HC H21 #36 HC
H22 #37 HC H23 #38 HC H24 #39 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 N1 #6 8 C6 #7 1 C7 #8 1
N2 #9 68 C8 #10 1 C9 #11 1 C10 #12 1
C11 #13 1 C12 #14 1 O1 #15 32 H1 #16 5
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5
H18 #33 5 H19 #34 5 H20 #35 5 H21 #36 5
H22 #37 5 H23 #38 5 H24 #39 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N1 #6 0.000 C6 #7 0.000 C7 #8 0.000
N2 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000
H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000
H22 #37 0.000 H23 #38 0.000 H24 #39 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.270 N1 #6 -0.810 C6 #7 0.270 C7 #8 0.256
N2 #9 -0.018 C8 #10 0.256 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.256 O1 #15 -0.750 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000
H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000
H22 #37 0.000 H23 #38 0.000 H24 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.96008
Bond Stretching 3.64343
Angle Bending 6.16577
Out-of-Plane Bending 0.00000
Stretch-Bend 1.30818
Bond Torsion
Rotatable Bonds -3.69441
Ring Bonds -21.84490
Total Torsion -25.53931
Nonbonded
vdW Repulsion 67.06535
vdW Attraction -39.42596
Net vdW 27.63938
Electrostatic 9.74263
RMS gradient = 2.72E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.529 1.508 0.021 0.129 4.258
C1 #1 N1 #6 1 8 0 1.476 1.451 0.025 0.211 5.084
C1 #1 H1 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C1 #1 H2 #17 1 5 0 1.098 1.093 0.005 0.009 4.766
C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #2 H3 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #2 H4 #19 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258
C3 #3 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #3 H6 #21 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #4 C5 #5 1 1 0 1.531 1.508 0.023 0.148 4.258
C4 #4 H7 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
C4 #4 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 N1 #6 1 8 0 1.474 1.451 0.023 0.191 5.084
C5 #5 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H10 #25 1 5 0 1.098 1.093 0.005 0.008 4.766
N1 #6 C6 #7 8 1 0 1.484 1.451 0.033 0.377 5.084
C6 #7 C7 #8 1 1 0 1.537 1.508 0.029 0.236 4.258
C6 #7 H11 #26 1 5 0 1.097 1.093 0.004 0.006 4.766
C6 #7 H12 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #8 N2 #9 1 68 0 1.529 1.479 0.050 0.681 4.217
C7 #8 H13 #28 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #8 H14 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
N2 #9 C8 #10 68 1 0 1.520 1.479 0.041 0.476 4.217
N2 #9 C12 #14 68 1 0 1.522 1.479 0.043 0.513 4.217
N2 #9 O1 #15 68 32 0 1.372 1.348 0.024 0.168 4.398
C8 #10 C9 #11 1 1 0 1.525 1.508 0.017 0.086 4.258
C8 #10 H15 #30 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #10 H16 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #11 C10 #12 1 1 0 1.523 1.508 0.015 0.067 4.258
C9 #11 H17 #32 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #11 H18 #33 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #12 C11 #13 1 1 0 1.523 1.508 0.015 0.067 4.258
C10 #12 H19 #34 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #12 H20 #35 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 C12 #14 1 1 0 1.523 1.508 0.015 0.067 4.258
C11 #13 H21 #36 1 5 0 1.097 1.093 0.004 0.004 4.766
C11 #13 H22 #37 1 5 0 1.096 1.093 0.003 0.002 4.766
C12 #14 H23 #38 1 5 0 1.096 1.093 0.003 0.004 4.766
C12 #14 H24 #39 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 3.6434
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 1 1 8 0 111.509 108.290 3.219 0.173 0.777
C2 C1 #1 H1 1 1 5 0 107.769 110.549 -2.780 0.110 0.636
C2 C1 #1 H2 1 1 5 0 109.641 110.549 -0.908 0.012 0.636
N1 C1 #1 H1 8 1 5 0 109.731 110.297 -0.566 0.005 0.653
N1 C1 #1 H2 8 1 5 0 110.776 110.297 0.479 0.003 0.653
H1 C1 #1 H2 5 1 5 0 107.277 108.836 -1.559 0.028 0.516
C1 C2 #2 C3 1 1 1 0 111.250 109.608 1.642 0.050 0.851
C1 C2 #2 H3 1 1 5 0 109.744 110.549 -0.805 0.009 0.636
C1 C2 #2 H4 1 1 5 0 109.582 110.549 -0.967 0.013 0.636
C3 C2 #2 H3 1 1 5 0 109.697 110.549 -0.852 0.010 0.636
C3 C2 #2 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636
H3 C2 #2 H4 5 1 5 0 106.947 108.836 -1.889 0.041 0.516
C2 C3 #3 C4 1 1 1 0 110.277 109.608 0.669 0.008 0.851
C2 C3 #3 H5 1 1 5 0 110.145 110.549 -0.404 0.002 0.636
C2 C3 #3 H6 1 1 5 0 109.548 110.549 -1.001 0.014 0.636
C4 C3 #3 H5 1 1 5 0 110.142 110.549 -0.407 0.002 0.636
C4 C3 #3 H6 1 1 5 0 109.533 110.549 -1.016 0.015 0.636
H5 C3 #3 H6 5 1 5 0 107.139 108.836 -1.697 0.033 0.516
C3 C4 #4 C5 1 1 1 0 111.482 109.608 1.874 0.065 0.851
C3 C4 #4 H7 1 1 5 0 109.468 110.549 -1.081 0.016 0.636
C3 C4 #4 H8 1 1 5 0 109.668 110.549 -0.881 0.011 0.636
C5 C4 #4 H7 1 1 5 0 109.506 110.549 -1.043 0.015 0.636
C5 C4 #4 H8 1 1 5 0 109.696 110.549 -0.853 0.010 0.636
H7 C4 #4 H8 5 1 5 0 106.911 108.836 -1.925 0.042 0.516
C4 C5 #5 N1 1 1 8 0 111.414 108.290 3.124 0.163 0.777
C4 C5 #5 H9 1 1 5 0 107.149 110.549 -3.400 0.165 0.636
C4 C5 #5 H10 1 1 5 0 109.573 110.549 -0.976 0.013 0.636
N1 C5 #5 H9 8 1 5 0 110.412 110.297 0.115 0.000 0.653
N1 C5 #5 H10 8 1 5 0 110.804 110.297 0.507 0.004 0.653
H9 C5 #5 H10 5 1 5 0 107.339 108.836 -1.497 0.026 0.516
C1 N1 #6 C5 1 8 1 0 110.160 107.018 3.142 0.231 1.090
C1 N1 #6 C6 1 8 1 0 109.352 107.018 2.334 0.128 1.090
C5 N1 #6 C6 1 8 1 0 111.339 107.018 4.321 0.433 1.090
N1 C6 #7 C7 8 1 1 0 112.924 108.290 4.634 0.354 0.777
N1 C6 #7 H11 8 1 5 0 110.694 110.297 0.397 0.002 0.653
N1 C6 #7 H12 8 1 5 0 107.797 110.297 -2.500 0.091 0.653
C7 C6 #7 H11 1 1 5 0 110.489 110.549 -0.060 0.000 0.636
C7 C6 #7 H12 1 1 5 0 108.191 110.549 -2.358 0.079 0.636
H11 C6 #7 H12 5 1 5 0 106.468 108.836 -2.368 0.064 0.516
C6 C7 #8 N2 1 1 68 0 114.663 107.195 7.468 1.180 1.018
C6 C7 #8 H13 1 1 5 0 111.337 110.549 0.788 0.009 0.636
C6 C7 #8 H14 1 1 5 0 110.435 110.549 -0.114 0.000 0.636
N2 C7 #8 H13 68 1 5 0 106.266 103.817 2.449 0.097 0.748
N2 C7 #8 H14 68 1 5 0 104.772 103.817 0.955 0.015 0.748
H13 C7 #8 H14 5 1 5 0 109.014 108.836 0.178 0.000 0.516
C7 N2 #9 C8 1 68 1 0 110.648 108.238 2.410 0.145 1.159
C7 N2 #9 C12 1 68 1 0 108.045 108.238 -0.193 0.001 1.159
C7 N2 #9 O1 1 68 32 0 109.153 110.757 -1.604 0.055 0.958
C8 N2 #9 C12 1 68 1 0 108.759 108.238 0.521 0.007 1.159
C8 N2 #9 O1 1 68 32 0 110.420 110.757 -0.337 0.002 0.958
C12 N2 #9 O1 1 68 32 0 109.777 110.757 -0.980 0.020 0.958
N2 C8 #10 C9 68 1 1 0 112.491 107.195 5.296 0.603 1.018
N2 C8 #10 H15 68 1 5 0 106.666 103.817 2.849 0.130 0.748
N2 C8 #10 H16 68 1 5 0 107.042 103.817 3.225 0.167 0.748
C9 C8 #10 H15 1 1 5 0 111.266 110.549 0.717 0.007 0.636
C9 C8 #10 H16 1 1 5 0 109.490 110.549 -1.059 0.016 0.636
H15 C8 #10 H16 5 1 5 0 109.754 108.836 0.918 0.009 0.516
C8 C9 #11 C10 1 1 1 0 111.501 109.608 1.893 0.066 0.851
C8 C9 #11 H17 1 1 5 0 109.767 110.549 -0.782 0.009 0.636
C8 C9 #11 H18 1 1 5 0 109.575 110.549 -0.974 0.013 0.636
C10 C9 #11 H17 1 1 5 0 109.270 110.549 -1.279 0.023 0.636
C10 C9 #11 H18 1 1 5 0 109.673 110.549 -0.876 0.011 0.636
H17 C9 #11 H18 5 1 5 0 106.944 108.836 -1.892 0.041 0.516
C9 C10 #12 C11 1 1 1 0 110.680 109.608 1.072 0.021 0.851
C9 C10 #12 H19 1 1 5 0 109.601 110.549 -0.948 0.013 0.636
C9 C10 #12 H20 1 1 5 0 109.897 110.549 -0.652 0.006 0.636
C11 C10 #12 H19 1 1 5 0 109.632 110.549 -0.917 0.012 0.636
C11 C10 #12 H20 1 1 5 0 109.901 110.549 -0.648 0.006 0.636
H19 C10 #12 H20 5 1 5 0 107.058 108.836 -1.778 0.036 0.516
C10 C11 #13 C12 1 1 1 0 111.065 109.608 1.457 0.039 0.851
C10 C11 #13 H21 1 1 5 0 109.401 110.549 -1.148 0.019 0.636
C10 C11 #13 H22 1 1 5 0 109.690 110.549 -0.859 0.010 0.636
C12 C11 #13 H21 1 1 5 0 109.951 110.549 -0.598 0.005 0.636
C12 C11 #13 H22 1 1 5 0 109.636 110.549 -0.913 0.012 0.636
H21 C11 #13 H22 5 1 5 0 107.010 108.836 -1.826 0.038 0.516
N2 C12 #14 C11 68 1 1 0 112.608 107.195 5.413 0.629 1.018
N2 C12 #14 H23 68 1 5 0 106.563 103.817 2.746 0.121 0.748
N2 C12 #14 H24 68 1 5 0 106.440 103.817 2.623 0.111 0.748
C11 C12 #14 H23 1 1 5 0 111.096 110.549 0.547 0.004 0.636
C11 C12 #14 H24 1 1 5 0 110.545 110.549 -0.004 0.000 0.636
H23 C12 #14 H24 5 1 5 0 109.391 108.836 0.555 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 6.1658
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 1 1 8 0 111.509 3.219 0.021 0.023 0.136
N1 C1 #1 C2 8 1 1 0 111.509 3.219 0.025 0.056 0.282
C2 C1 #1 H1 1 1 5 0 107.769 -2.780 0.021 -0.033 0.227
H1 C1 #1 C2 5 1 1 0 107.769 -2.780 0.004 -0.002 0.070
C2 C1 #1 H2 1 1 5 0 109.641 -0.908 0.021 -0.011 0.227
H2 C1 #1 C2 5 1 1 0 109.641 -0.908 0.005 -0.001 0.070
N1 C1 #1 H1 8 1 5 0 109.731 -0.566 0.025 -0.013 0.358
H1 C1 #1 N1 5 1 8 0 109.731 -0.566 0.004 0.000 0.027
N1 C1 #1 H2 8 1 5 0 110.776 0.479 0.025 0.011 0.358
H2 C1 #1 N1 5 1 8 0 110.776 0.479 0.005 0.000 0.027
H1 C1 #1 H2 5 1 5 0 107.277 -1.559 0.004 -0.002 0.115
H2 C1 #1 H1 5 1 5 0 107.277 -1.559 0.005 -0.002 0.115
C1 C2 #2 C3 1 1 1 0 111.250 1.642 0.021 0.018 0.206
C3 C2 #2 C1 1 1 1 0 111.250 1.642 0.015 0.013 0.206
C1 C2 #2 H3 1 1 5 0 109.744 -0.805 0.021 -0.010 0.227
H3 C2 #2 C1 5 1 1 0 109.744 -0.805 0.003 0.000 0.070
C1 C2 #2 H4 1 1 5 0 109.582 -0.967 0.021 -0.012 0.227
H4 C2 #2 C1 5 1 1 0 109.582 -0.967 0.004 -0.001 0.070
C3 C2 #2 H3 1 1 5 0 109.697 -0.852 0.015 -0.007 0.227
H3 C2 #2 C3 5 1 1 0 109.697 -0.852 0.003 0.000 0.070
C3 C2 #2 H4 1 1 5 0 109.523 -1.026 0.015 -0.009 0.227
H4 C2 #2 C3 5 1 1 0 109.523 -1.026 0.004 -0.001 0.070
H3 C2 #2 H4 5 1 5 0 106.947 -1.889 0.003 -0.002 0.115
H4 C2 #2 H3 5 1 5 0 106.947 -1.889 0.004 -0.002 0.115
C2 C3 #3 C4 1 1 1 0 110.277 0.669 0.015 0.005 0.206
C4 C3 #3 C2 1 1 1 0 110.277 0.669 0.015 0.005 0.206
C2 C3 #3 H5 1 1 5 0 110.145 -0.404 0.015 -0.003 0.227
H5 C3 #3 C2 5 1 1 0 110.145 -0.404 0.002 0.000 0.070
C2 C3 #3 H6 1 1 5 0 109.548 -1.001 0.015 -0.009 0.227
H6 C3 #3 C2 5 1 1 0 109.548 -1.001 0.004 -0.001 0.070
C4 C3 #3 H5 1 1 5 0 110.142 -0.407 0.015 -0.003 0.227
H5 C3 #3 C4 5 1 1 0 110.142 -0.407 0.002 0.000 0.070
C4 C3 #3 H6 1 1 5 0 109.533 -1.016 0.015 -0.009 0.227
H6 C3 #3 C4 5 1 1 0 109.533 -1.016 0.004 -0.001 0.070
H5 C3 #3 H6 5 1 5 0 107.139 -1.697 0.002 -0.001 0.115
H6 C3 #3 H5 5 1 5 0 107.139 -1.697 0.004 -0.002 0.115
C3 C4 #4 C5 1 1 1 0 111.482 1.874 0.015 0.015 0.206
C5 C4 #4 C3 1 1 1 0 111.482 1.874 0.023 0.022 0.206
C3 C4 #4 H7 1 1 5 0 109.468 -1.081 0.015 -0.009 0.227
H7 C4 #4 C3 5 1 1 0 109.468 -1.081 0.005 -0.001 0.070
C3 C4 #4 H8 1 1 5 0 109.668 -0.881 0.015 -0.008 0.227
H8 C4 #4 C3 5 1 1 0 109.668 -0.881 0.003 0.000 0.070
C5 C4 #4 H7 1 1 5 0 109.506 -1.043 0.023 -0.013 0.227
H7 C4 #4 C5 5 1 1 0 109.506 -1.043 0.005 -0.001 0.070
C5 C4 #4 H8 1 1 5 0 109.696 -0.853 0.023 -0.011 0.227
H8 C4 #4 C5 5 1 1 0 109.696 -0.853 0.003 0.000 0.070
H7 C4 #4 H8 5 1 5 0 106.911 -1.925 0.005 -0.003 0.115
H8 C4 #4 H7 5 1 5 0 106.911 -1.925 0.003 -0.002 0.115
C4 C5 #5 N1 1 1 8 0 111.414 3.124 0.023 0.024 0.136
N1 C5 #5 C4 8 1 1 0 111.414 3.124 0.023 0.052 0.282
C4 C5 #5 H9 1 1 5 0 107.149 -3.400 0.023 -0.044 0.227
H9 C5 #5 C4 5 1 1 0 107.149 -3.400 0.002 -0.001 0.070
C4 C5 #5 H10 1 1 5 0 109.573 -0.976 0.023 -0.013 0.227
H10 C5 #5 C4 5 1 1 0 109.573 -0.976 0.005 -0.001 0.070
N1 C5 #5 H9 8 1 5 0 110.412 0.115 0.023 0.002 0.358
H9 C5 #5 N1 5 1 8 0 110.412 0.115 0.002 0.000 0.027
N1 C5 #5 H10 8 1 5 0 110.804 0.507 0.023 0.011 0.358
H10 C5 #5 N1 5 1 8 0 110.804 0.507 0.005 0.000 0.027
H9 C5 #5 H10 5 1 5 0 107.339 -1.497 0.002 -0.001 0.115
H10 C5 #5 H9 5 1 5 0 107.339 -1.497 0.005 -0.002 0.115
C1 N1 #6 C5 1 8 1 0 110.160 3.142 0.025 0.061 0.312
C5 N1 #6 C1 1 8 1 0 110.160 3.142 0.023 0.058 0.312
C1 N1 #6 C6 1 8 1 0 109.352 2.334 0.025 0.045 0.312
C6 N1 #6 C1 1 8 1 0 109.352 2.334 0.033 0.061 0.312
C5 N1 #6 C6 1 8 1 0 111.339 4.321 0.023 0.079 0.312
C6 N1 #6 C5 1 8 1 0 111.339 4.321 0.033 0.112 0.312
N1 C6 #7 C7 8 1 1 0 112.924 4.634 0.033 0.109 0.282
C7 C6 #7 N1 1 1 8 0 112.924 4.634 0.029 0.045 0.136
N1 C6 #7 H11 8 1 5 0 110.694 0.397 0.033 0.012 0.358
H11 C6 #7 N1 5 1 8 0 110.694 0.397 0.004 0.000 0.027
N1 C6 #7 H12 8 1 5 0 107.797 -2.500 0.033 -0.075 0.358
H12 C6 #7 N1 5 1 8 0 107.797 -2.500 0.002 0.000 0.027
C7 C6 #7 H11 1 1 5 0 110.489 -0.060 0.029 -0.001 0.227
H11 C6 #7 C7 5 1 1 0 110.489 -0.060 0.004 0.000 0.070
C7 C6 #7 H12 1 1 5 0 108.191 -2.358 0.029 -0.038 0.227
H12 C6 #7 C7 5 1 1 0 108.191 -2.358 0.002 -0.001 0.070
H11 C6 #7 H12 5 1 5 0 106.468 -2.368 0.004 -0.003 0.115
H12 C6 #7 H11 5 1 5 0 106.468 -2.368 0.002 -0.001 0.115
C6 C7 #8 N2 1 1 68 0 114.663 7.468 0.029 0.100 0.186
N2 C7 #8 C6 68 1 1 0 114.663 7.468 0.050 0.117 0.125
C6 C7 #8 H13 1 1 5 0 111.337 0.788 0.029 0.013 0.227
H13 C7 #8 C6 5 1 1 0 111.337 0.788 0.003 0.000 0.070
C6 C7 #8 H14 1 1 5 0 110.435 -0.114 0.029 -0.002 0.227
H14 C7 #8 C6 5 1 1 0 110.435 -0.114 0.002 0.000 0.070
N2 C7 #8 H13 68 1 5 0 106.266 2.449 0.050 0.066 0.216
H13 C7 #8 N2 5 1 68 0 106.266 2.449 0.003 0.001 0.041
N2 C7 #8 H14 68 1 5 0 104.772 0.955 0.050 0.026 0.216
H14 C7 #8 N2 5 1 68 0 104.772 0.955 0.002 0.000 0.041
H13 C7 #8 H14 5 1 5 0 109.014 0.178 0.003 0.000 0.115
H14 C7 #8 H13 5 1 5 0 109.014 0.178 0.002 0.000 0.115
C7 N2 #9 C8 1 68 1 0 110.648 2.410 0.050 0.065 0.217
C8 N2 #9 C7 1 68 1 0 110.648 2.410 0.041 0.054 0.217
C7 N2 #9 C12 1 68 1 0 108.045 -0.193 0.050 -0.005 0.217
C12 N2 #9 C7 1 68 1 0 108.045 -0.193 0.043 -0.005 0.217
C7 N2 #9 O1 1 68 32 0 109.153 -1.604 0.050 0.009 -0.047
O1 N2 #9 C7 32 68 1 0 109.153 -1.604 0.024 -0.048 0.503
C8 N2 #9 C12 1 68 1 0 108.759 0.521 0.041 0.012 0.217
C12 N2 #9 C8 1 68 1 0 108.759 0.521 0.043 0.012 0.217
C8 N2 #9 O1 1 68 32 0 110.420 -0.337 0.041 0.002 -0.047
O1 N2 #9 C8 32 68 1 0 110.420 -0.337 0.024 -0.010 0.503
C12 N2 #9 O1 1 68 32 0 109.777 -0.980 0.043 0.005 -0.047
O1 N2 #9 C12 32 68 1 0 109.777 -0.980 0.024 -0.029 0.503
N2 C8 #10 C9 68 1 1 0 112.491 5.296 0.041 0.069 0.125
C9 C8 #10 N2 1 1 68 0 112.491 5.296 0.017 0.042 0.186
N2 C8 #10 H15 68 1 5 0 106.666 2.849 0.041 0.064 0.216
H15 C8 #10 N2 5 1 68 0 106.666 2.849 0.003 0.001 0.041
N2 C8 #10 H16 68 1 5 0 107.042 3.225 0.041 0.072 0.216
H16 C8 #10 N2 5 1 68 0 107.042 3.225 0.000 0.000 0.041
C9 C8 #10 H15 1 1 5 0 111.266 0.717 0.017 0.007 0.227
H15 C8 #10 C9 5 1 1 0 111.266 0.717 0.003 0.000 0.070
C9 C8 #10 H16 1 1 5 0 109.490 -1.059 0.017 -0.010 0.227
H16 C8 #10 C9 5 1 1 0 109.490 -1.059 0.000 0.000 0.070
H15 C8 #10 H16 5 1 5 0 109.754 0.918 0.003 0.001 0.115
H16 C8 #10 H15 5 1 5 0 109.754 0.918 0.000 0.000 0.115
C8 C9 #11 C10 1 1 1 0 111.501 1.893 0.017 0.017 0.206
C10 C9 #11 C8 1 1 1 0 111.501 1.893 0.015 0.015 0.206
C8 C9 #11 H17 1 1 5 0 109.767 -0.782 0.017 -0.008 0.227
H17 C9 #11 C8 5 1 1 0 109.767 -0.782 0.004 -0.001 0.070
C8 C9 #11 H18 1 1 5 0 109.575 -0.974 0.017 -0.009 0.227
H18 C9 #11 C8 5 1 1 0 109.575 -0.974 0.003 0.000 0.070
C10 C9 #11 H17 1 1 5 0 109.270 -1.279 0.015 -0.011 0.227
H17 C9 #11 C10 5 1 1 0 109.270 -1.279 0.004 -0.001 0.070
C10 C9 #11 H18 1 1 5 0 109.673 -0.876 0.015 -0.008 0.227
H18 C9 #11 C10 5 1 1 0 109.673 -0.876 0.003 0.000 0.070
H17 C9 #11 H18 5 1 5 0 106.944 -1.892 0.004 -0.002 0.115
H18 C9 #11 H17 5 1 5 0 106.944 -1.892 0.003 -0.001 0.115
C9 C10 #12 C11 1 1 1 0 110.680 1.072 0.015 0.008 0.206
C11 C10 #12 C9 1 1 1 0 110.680 1.072 0.015 0.008 0.206
C9 C10 #12 H19 1 1 5 0 109.601 -0.948 0.015 -0.008 0.227
H19 C10 #12 C9 5 1 1 0 109.601 -0.948 0.004 -0.001 0.070
C9 C10 #12 H20 1 1 5 0 109.897 -0.652 0.015 -0.006 0.227
H20 C10 #12 C9 5 1 1 0 109.897 -0.652 0.003 0.000 0.070
C11 C10 #12 H19 1 1 5 0 109.632 -0.917 0.015 -0.008 0.227
H19 C10 #12 C11 5 1 1 0 109.632 -0.917 0.004 -0.001 0.070
C11 C10 #12 H20 1 1 5 0 109.901 -0.648 0.015 -0.006 0.227
H20 C10 #12 C11 5 1 1 0 109.901 -0.648 0.003 0.000 0.070
H19 C10 #12 H20 5 1 5 0 107.058 -1.778 0.004 -0.002 0.115
H20 C10 #12 H19 5 1 5 0 107.058 -1.778 0.003 -0.001 0.115
C10 C11 #13 C12 1 1 1 0 111.065 1.457 0.015 0.011 0.206
C12 C11 #13 C10 1 1 1 0 111.065 1.457 0.015 0.011 0.206
C10 C11 #13 H21 1 1 5 0 109.401 -1.148 0.015 -0.010 0.227
H21 C11 #13 C10 5 1 1 0 109.401 -1.148 0.004 -0.001 0.070
C10 C11 #13 H22 1 1 5 0 109.690 -0.859 0.015 -0.007 0.227
H22 C11 #13 C10 5 1 1 0 109.690 -0.859 0.003 0.000 0.070
C12 C11 #13 H21 1 1 5 0 109.951 -0.598 0.015 -0.005 0.227
H21 C11 #13 C12 5 1 1 0 109.951 -0.598 0.004 0.000 0.070
C12 C11 #13 H22 1 1 5 0 109.636 -0.913 0.015 -0.008 0.227
H22 C11 #13 C12 5 1 1 0 109.636 -0.913 0.003 0.000 0.070
H21 C11 #13 H22 5 1 5 0 107.010 -1.826 0.004 -0.002 0.115
H22 C11 #13 H21 5 1 5 0 107.010 -1.826 0.003 -0.001 0.115
N2 C12 #14 C11 68 1 1 0 112.608 5.413 0.043 0.073 0.125
C11 C12 #14 N2 1 1 68 0 112.608 5.413 0.015 0.038 0.186
N2 C12 #14 H23 68 1 5 0 106.563 2.746 0.043 0.064 0.216
H23 C12 #14 N2 5 1 68 0 106.563 2.746 0.003 0.001 0.041
N2 C12 #14 H24 68 1 5 0 106.440 2.623 0.043 0.061 0.216
H24 C12 #14 N2 5 1 68 0 106.440 2.623 0.003 0.001 0.041
C11 C12 #14 H23 1 1 5 0 111.096 0.547 0.015 0.005 0.227
H23 C12 #14 C11 5 1 1 0 111.096 0.547 0.003 0.000 0.070
C11 C12 #14 H24 1 1 5 0 110.545 -0.004 0.015 0.000 0.227
H24 C12 #14 C11 5 1 1 0 110.545 -0.004 0.003 0.000 0.070
H23 C12 #14 H24 5 1 5 0 109.391 0.555 0.003 0.001 0.115
H24 C12 #14 H23 5 1 5 0 109.391 0.555 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.3082
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C5 C6 #7 1 8 1 1 52.582 0.000 0.000
C1 N1 C6 C5 #5 1 8 1 1 -52.206 0.000 0.000
C5 N1 C6 C1 #1 1 8 1 1 53.172 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.394 0.523 0.103 0.681 0.332
C1 C2 #2 C3 #3 H5 1 1 1 5 0 -174.167 0.001 0.639 -0.630 0.264
C1 C2 #2 C3 #3 H6 1 1 1 5 0 68.231 -0.093 0.639 -0.630 0.264
C1 N1 #6 C5 #5 C4 1 8 1 1 0 58.929 0.244 -0.439 0.786 0.272
C1 N1 #6 C5 #5 H9 1 8 1 5 0 177.868 0.001 0.393 -0.385 0.562
C1 N1 #6 C5 #5 H10 1 8 1 5 0 -63.344 -0.019 0.393 -0.385 0.562
C1 N1 #6 C6 #7 C7 1 8 1 1 0 -167.636 0.058 -0.439 0.786 0.272
C1 N1 #6 C6 #7 H11 1 8 1 5 0 67.892 -0.036 0.393 -0.385 0.562
C1 N1 #6 C6 #7 H12 1 8 1 5 0 -48.180 0.166 0.393 -0.385 0.562
C2 C1 #1 N1 #6 C5 1 1 8 1 0 -59.233 0.249 -0.439 0.786 0.272
C2 C1 #1 N1 #6 C6 1 1 8 1 0 178.096 0.001 -0.439 0.786 0.272
C2 C3 #3 C4 #4 C5 1 1 1 1 0 52.287 0.523 0.103 0.681 0.332
C2 C3 #3 C4 #4 H7 1 1 1 5 0 -69.026 -0.101 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H8 1 1 1 5 0 173.975 0.001 0.639 -0.630 0.264
C3 C2 #2 C1 #1 N1 1 1 1 8 0 56.523 -1.157 -1.420 -0.092 1.101
C3 C2 #2 C1 #1 H1 1 1 1 5 0 177.011 0.000 0.639 -0.630 0.264
C3 C2 #2 C1 #1 H2 1 1 1 5 0 -66.534 -0.076 0.639 -0.630 0.264
C3 C4 #4 C5 #5 N1 1 1 1 8 0 -56.152 -1.158 -1.420 -0.092 1.101
C3 C4 #4 C5 #5 H9 1 1 1 5 0 -177.021 0.000 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H10 1 1 1 5 0 66.828 -0.079 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H3 1 1 1 5 0 -174.008 0.001 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H4 1 1 1 5 0 68.900 -0.100 0.639 -0.630 0.264
C4 C5 #5 N1 #6 C6 1 1 8 1 0 -179.576 0.000 -0.439 0.786 0.272
C5 C4 #4 C3 #3 H5 1 1 1 5 0 174.061 0.001 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H6 1 1 1 5 0 -68.347 -0.094 0.639 -0.630 0.264
C5 N1 #6 C1 #1 H1 1 8 1 5 0 -178.563 0.001 0.393 -0.385 0.562
C5 N1 #6 C1 #1 H2 1 8 1 5 0 63.173 -0.018 0.393 -0.385 0.562
C5 N1 #6 C6 #7 C7 1 8 1 1 0 70.400 0.424 -0.439 0.786 0.272
C5 N1 #6 C6 #7 H11 1 8 1 5 0 -54.072 0.073 0.393 -0.385 0.562
C5 N1 #6 C6 #7 H12 1 8 1 5 0 -170.144 0.028 0.393 -0.385 0.562
N1 C1 #1 C2 #2 H3 8 1 1 5 0 178.110 -0.001 -0.744 -1.235 0.337
N1 C1 #1 C2 #2 H4 8 1 1 5 0 -64.737 -1.536 -0.744 -1.235 0.337
N1 C5 #5 C4 #4 H7 8 1 1 5 0 65.139 -1.539 -0.744 -1.235 0.337
N1 C5 #5 C4 #4 H8 8 1 1 5 0 -177.823 -0.001 -0.744 -1.235 0.337
N1 C6 #7 C7 #8 N2 8 1 1 68 0 174.036 0.007 0.000 0.000 0.300
N1 C6 #7 C7 #8 H13 8 1 1 5 0 53.355 -1.379 -0.744 -1.235 0.337
N1 C6 #7 C7 #8 H14 8 1 1 5 0 -67.898 -1.558 -0.744 -1.235 0.337
C6 N1 #6 C1 #1 H1 1 8 1 5 0 58.767 0.017 0.393 -0.385 0.562
C6 N1 #6 C1 #1 H2 1 8 1 5 0 -59.497 0.011 0.393 -0.385 0.562
C6 N1 #6 C5 #5 H9 1 8 1 5 0 -60.637 0.001 0.393 -0.385 0.562
C6 N1 #6 C5 #5 H10 1 8 1 5 0 58.151 0.024 0.393 -0.385 0.562
C6 C7 #8 N2 #9 C8 1 1 68 1 0 -67.776 0.027 -0.117 0.090 0.751
C6 C7 #8 N2 #9 C12 1 1 68 1 0 173.262 0.024 -0.117 0.090 0.751
C6 C7 #8 N2 #9 O1 1 1 68 32 0 53.931 -0.180 -0.090 -0.169 0.075
C7 N2 #9 C8 #10 C9 1 68 1 1 0 -174.208 0.018 -0.117 0.090 0.751
C7 N2 #9 C8 #10 H15 1 68 1 5 0 -51.951 0.053 0.134 -0.112 0.329
C7 N2 #9 C8 #10 H16 1 68 1 5 0 65.486 0.009 0.134 -0.112 0.329
C7 N2 #9 C12 #14 C11 1 68 1 1 0 176.403 0.007 -0.117 0.090 0.751
C7 N2 #9 C12 #14 H23 1 68 1 5 0 54.356 0.039 0.134 -0.112 0.329
C7 N2 #9 C12 #14 H24 1 68 1 5 0 -62.317 0.012 0.134 -0.112 0.329
N2 C7 #8 C6 #7 H11 68 1 1 5 0 -61.380 0.000 0.000 0.000 0.136
N2 C7 #8 C6 #7 H12 68 1 1 5 0 54.809 0.002 0.000 0.000 0.136
N2 C8 #10 C9 #11 C10 68 1 1 1 0 55.985 0.003 0.000 0.000 0.300
N2 C8 #10 C9 #11 H17 68 1 1 5 0 -65.246 0.003 0.000 0.000 0.136
N2 C8 #10 C9 #11 H18 68 1 1 5 0 177.594 0.001 0.000 0.000 0.136
N2 C12 #14 C11 #13 C10 68 1 1 1 0 -56.747 0.002 0.000 0.000 0.300
N2 C12 #14 C11 #13 H21 68 1 1 5 0 64.486 0.002 0.000 0.000 0.136
N2 C12 #14 C11 #13 H22 68 1 1 5 0 -178.131 0.000 0.000 0.000 0.136
C8 N2 #9 C7 #8 H13 1 68 1 5 0 55.663 0.033 0.134 -0.112 0.329
C8 N2 #9 C7 #8 H14 1 68 1 5 0 170.999 0.016 0.134 -0.112 0.329
C8 N2 #9 C12 #14 C11 1 68 1 1 0 56.249 -0.022 -0.117 0.090 0.751
C8 N2 #9 C12 #14 H23 1 68 1 5 0 -65.798 0.009 0.134 -0.112 0.329
C8 N2 #9 C12 #14 H24 1 68 1 5 0 177.529 0.001 0.134 -0.112 0.329
C8 C9 #11 C10 #12 C11 1 1 1 1 0 -54.178 0.537 0.103 0.681 0.332
C8 C9 #11 C10 #12 H19 1 1 1 5 0 66.861 -0.079 0.639 -0.630 0.264
C8 C9 #11 C10 #12 H20 1 1 1 5 0 -175.749 0.001 0.639 -0.630 0.264
C9 C8 #10 N2 #9 C12 1 1 68 1 0 -55.680 -0.021 -0.117 0.090 0.751
C9 C8 #10 N2 #9 O1 1 1 68 32 0 64.833 -0.201 -0.090 -0.169 0.075
C9 C10 #12 C11 #13 C12 1 1 1 1 0 54.416 0.539 0.103 0.681 0.332
C9 C10 #12 C11 #13 H21 1 1 1 5 0 -67.138 -0.082 0.639 -0.630 0.264
C9 C10 #12 C11 #13 H22 1 1 1 5 0 175.769 0.001 0.639 -0.630 0.264
C10 C9 #11 C8 #10 H15 1 1 1 5 0 -63.634 -0.042 0.639 -0.630 0.264
C10 C9 #11 C8 #10 H16 1 1 1 5 0 174.867 0.001 0.639 -0.630 0.264
C10 C11 #13 C12 #14 H23 1 1 1 5 0 62.700 -0.030 0.639 -0.630 0.264
C10 C11 #13 C12 #14 H24 1 1 1 5 0 -175.657 0.001 0.639 -0.630 0.264
C11 C10 #12 C9 #11 H17 1 1 1 5 0 67.342 -0.084 0.639 -0.630 0.264
C11 C10 #12 C9 #11 H18 1 1 1 5 0 -175.730 0.001 0.639 -0.630 0.264
C11 C12 #14 N2 #9 O1 1 1 68 32 0 -64.661 -0.201 -0.090 -0.169 0.075
C12 N2 #9 C7 #8 H13 1 68 1 5 0 -63.298 0.010 0.134 -0.112 0.329
C12 N2 #9 C7 #8 H14 1 68 1 5 0 52.038 0.053 0.134 -0.112 0.329
C12 N2 #9 C8 #10 H15 1 68 1 5 0 66.577 0.009 0.134 -0.112 0.329
C12 N2 #9 C8 #10 H16 1 68 1 5 0 -175.986 0.003 0.134 -0.112 0.329
C12 C11 #13 C10 #12 H19 1 1 1 5 0 -66.605 -0.076 0.639 -0.630 0.264
C12 C11 #13 C10 #12 H20 1 1 1 5 0 175.985 0.001 0.639 -0.630 0.264
O1 N2 #9 C7 #8 H13 32 68 1 5 0 177.370 0.001 0.072 0.218 0.093
O1 N2 #9 C7 #8 H14 32 68 1 5 0 -67.294 0.239 0.072 0.218 0.093
O1 N2 #9 C8 #10 H15 32 68 1 5 0 -172.910 0.007 0.072 0.218 0.093
O1 N2 #9 C8 #10 H16 32 68 1 5 0 -55.472 0.206 0.072 0.218 0.093
O1 N2 #9 C12 #14 H23 32 68 1 5 0 173.292 0.006 0.072 0.218 0.093
O1 N2 #9 C12 #14 H24 32 68 1 5 0 56.619 0.209 0.072 0.218 0.093
H1 C1 #1 C2 #2 H3 5 1 1 5 0 -61.402 -0.858 0.284 -1.386 0.314
H1 C1 #1 C2 #2 H4 5 1 1 5 0 55.751 -0.721 0.284 -1.386 0.314
H2 C1 #1 C2 #2 H3 5 1 1 5 0 55.054 -0.703 0.284 -1.386 0.314
H2 C1 #1 C2 #2 H4 5 1 1 5 0 172.207 -0.011 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H5 5 1 1 5 0 64.219 -0.916 0.284 -1.386 0.314
H3 C2 #2 C3 #3 H6 5 1 1 5 0 -53.384 -0.657 0.284 -1.386 0.314
H4 C2 #2 C3 #3 H5 5 1 1 5 0 -52.873 -0.643 0.284 -1.386 0.314
H4 C2 #2 C3 #3 H6 5 1 1 5 0 -170.475 -0.017 0.284 -1.386 0.314
H5 C3 #3 C4 #4 H7 5 1 1 5 0 52.748 -0.639 0.284 -1.386 0.314
H5 C3 #3 C4 #4 H8 5 1 1 5 0 -64.250 -0.917 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H7 5 1 1 5 0 170.340 -0.017 0.284 -1.386 0.314
H6 C3 #3 C4 #4 H8 5 1 1 5 0 53.341 -0.656 0.284 -1.386 0.314
H7 C4 #4 C5 #5 H9 5 1 1 5 0 -55.730 -0.721 0.284 -1.386 0.314
H7 C4 #4 C5 #5 H10 5 1 1 5 0 -171.881 -0.012 0.284 -1.386 0.314
H8 C4 #4 C5 #5 H9 5 1 1 5 0 61.308 -0.856 0.284 -1.386 0.314
H8 C4 #4 C5 #5 H10 5 1 1 5 0 -54.843 -0.697 0.284 -1.386 0.314
H11 C6 #7 C7 #8 H13 5 1 1 5 0 177.939 -0.001 0.284 -1.386 0.314
H11 C6 #7 C7 #8 H14 5 1 1 5 0 56.686 -0.746 0.284 -1.386 0.314
H12 C6 #7 C7 #8 H13 5 1 1 5 0 -65.873 -0.947 0.284 -1.386 0.314
H12 C6 #7 C7 #8 H14 5 1 1 5 0 172.875 -0.009 0.284 -1.386 0.314
H15 C8 #10 C9 #11 H17 5 1 1 5 0 175.135 -0.004 0.284 -1.386 0.314
H15 C8 #10 C9 #11 H18 5 1 1 5 0 57.975 -0.778 0.284 -1.386 0.314
H16 C8 #10 C9 #11 H17 5 1 1 5 0 53.636 -0.664 0.284 -1.386 0.314
H16 C8 #10 C9 #11 H18 5 1 1 5 0 -63.524 -0.903 0.284 -1.386 0.314
H17 C9 #11 C10 #12 H19 5 1 1 5 0 -171.618 -0.013 0.284 -1.386 0.314
H17 C9 #11 C10 #12 H20 5 1 1 5 0 -54.229 -0.680 0.284 -1.386 0.314
H18 C9 #11 C10 #12 H19 5 1 1 5 0 -54.691 -0.693 0.284 -1.386 0.314
H18 C9 #11 C10 #12 H20 5 1 1 5 0 62.699 -0.886 0.284 -1.386 0.314
H19 C10 #12 C11 #13 H21 5 1 1 5 0 171.840 -0.012 0.284 -1.386 0.314
H19 C10 #12 C11 #13 H22 5 1 1 5 0 54.748 -0.694 0.284 -1.386 0.314
H20 C10 #12 C11 #13 H21 5 1 1 5 0 54.431 -0.686 0.284 -1.386 0.314
H20 C10 #12 C11 #13 H22 5 1 1 5 0 -62.662 -0.885 0.284 -1.386 0.314
H21 C11 #13 C12 #14 H23 5 1 1 5 0 -176.067 -0.003 0.284 -1.386 0.314
H21 C11 #13 C12 #14 H24 5 1 1 5 0 -54.425 -0.686 0.284 -1.386 0.314
H22 C11 #13 C12 #14 H23 5 1 1 5 0 -58.684 -0.795 0.284 -1.386 0.314
H22 C11 #13 C12 #14 H24 5 1 1 5 0 62.958 -0.891 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -25.5393
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.688 27.639 67.065 -39.426 9.743 -3.694
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.893 1.370 2.366 -0.996 0.000 3.938 0.068
C5 #5 C2 #2 2.898 1.344 2.330 -0.986 0.000 3.938 0.068
N1 #6 C3 #3 2.937 1.357 2.362 -1.005 0.000 3.984 0.070
C6 #7 C2 #2 3.789 -0.064 0.110 -0.174 0.000 3.938 0.068
C6 #7 C3 #3 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068
C6 #7 C4 #4 3.808 -0.065 0.104 -0.169 0.000 3.938 0.068
C7 #8 C1 #1 3.795 -0.064 0.108 -0.173 4.477 3.938 0.068
C7 #8 C4 #4 4.448 -0.047 0.014 -0.061 0.000 3.938 0.068
C7 #8 C5 #5 3.073 0.602 1.278 -0.677 5.512 3.938 0.068
N2 #9 N1 #6 3.893 -0.071 0.077 -0.148 0.921 3.917 0.071
C8 #10 N1 #6 4.421 -0.053 0.018 -0.071 -15.402 3.984 0.070
C8 #10 C6 #7 3.129 0.451 1.053 -0.602 5.414 3.938 0.068
C9 #11 C7 #8 3.876 -0.067 0.083 -0.150 0.000 3.938 0.068
C10 #12 C7 #8 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068
C10 #12 N2 #9 2.976 0.758 1.515 -0.757 0.000 3.867 0.069
C11 #13 C7 #8 3.851 -0.067 0.090 -0.157 0.000 3.938 0.068
C11 #13 C8 #10 2.922 1.210 2.144 -0.934 0.000 3.938 0.068
C12 #14 C6 #7 3.877 -0.067 0.083 -0.150 4.383 3.938 0.068
C12 #14 C9 #11 2.915 1.250 2.200 -0.950 0.000 3.938 0.068
O1 #15 N1 #6 4.307 -0.051 0.016 -0.067 46.305 3.850 0.070
O1 #15 C6 #7 2.892 0.868 1.671 -0.803 -17.144 3.795 0.069
O1 #15 C9 #11 2.961 0.616 1.307 -0.691 0.000 3.795 0.069
O1 #15 C10 #12 3.543 -0.052 0.164 -0.216 0.000 3.795 0.069
O1 #15 C11 #13 2.950 0.651 1.358 -0.707 0.000 3.795 0.069
H1 #16 C3 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H1 #16 C4 #4 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H1 #16 C5 #5 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028
H1 #16 C6 #7 2.644 0.568 0.980 -0.412 0.000 3.599 0.028
H2 #17 C3 #3 2.814 0.242 0.519 -0.277 0.000 3.599 0.028
H2 #17 C4 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H2 #17 C5 #5 2.705 0.424 0.780 -0.356 0.000 3.599 0.028
H2 #17 C6 #7 2.667 0.511 0.902 -0.391 0.000 3.599 0.028
H3 #18 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H3 #18 C5 #5 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H3 #18 N1 #6 3.425 -0.021 0.065 -0.086 0.000 3.667 0.028
H3 #18 H1 #16 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H3 #18 H2 #17 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H4 #19 C4 #4 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H4 #19 C5 #5 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H4 #19 N1 #6 2.772 0.389 0.728 -0.339 0.000 3.667 0.028
H4 #19 H1 #16 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
H4 #19 H2 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H5 #20 C1 #1 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H5 #20 C5 #5 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H5 #20 N1 #6 3.909 -0.024 0.012 -0.036 0.000 3.667 0.028
H5 #20 H3 #18 2.520 0.035 0.161 -0.126 0.000 2.970 0.022
H5 #20 H4 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H6 #21 C1 #1 2.825 0.228 0.498 -0.270 0.000 3.599 0.028
H6 #21 C5 #5 2.831 0.221 0.487 -0.266 0.000 3.599 0.028
H6 #21 N1 #6 3.389 -0.018 0.075 -0.093 0.000 3.667 0.028
H6 #21 H2 #17 2.678 -0.006 0.079 -0.085 0.000 2.970 0.022
H6 #21 H3 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H6 #21 H4 #19 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022
H7 #22 C1 #1 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028
H7 #22 C2 #2 2.809 0.248 0.528 -0.280 0.000 3.599 0.028
H7 #22 N1 #6 2.773 0.387 0.725 -0.339 0.000 3.667 0.028
H7 #22 H4 #19 2.676 -0.006 0.079 -0.085 0.000 2.970 0.022
H7 #22 H5 #20 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H7 #22 H6 #21 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H8 #23 C1 #1 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028
H8 #23 C2 #2 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H8 #23 N1 #6 3.424 -0.021 0.066 -0.087 0.000 3.667 0.028
H8 #23 H5 #20 2.520 0.036 0.161 -0.126 0.000 2.970 0.022
H8 #23 H6 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H9 #24 C1 #1 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H9 #24 C2 #2 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H9 #24 C3 #3 3.446 -0.026 0.049 -0.074 0.000 3.599 0.028
H9 #24 C6 #7 2.705 0.425 0.782 -0.357 0.000 3.599 0.028
H9 #24 C7 #8 2.739 0.359 0.689 -0.330 0.000 3.599 0.028
H9 #24 H7 #22 2.424 0.089 0.251 -0.162 0.000 2.970 0.022
H9 #24 H8 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H10 #25 C1 #1 2.707 0.421 0.776 -0.355 0.000 3.599 0.028
H10 #25 C2 #2 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028
H10 #25 C3 #3 2.821 0.233 0.506 -0.273 0.000 3.599 0.028
H10 #25 C6 #7 2.692 0.452 0.820 -0.368 0.000 3.599 0.028
H10 #25 C7 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H10 #25 H2 #17 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H10 #25 H6 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022
H10 #25 H7 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #25 H8 #23 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H11 #26 C1 #1 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H11 #26 C5 #5 2.662 0.523 0.918 -0.395 0.000 3.599 0.028
H11 #26 N2 #9 2.857 0.120 0.348 -0.228 0.000 3.489 0.031
H11 #26 C8 #10 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028
H11 #26 O1 #15 2.622 0.318 0.667 -0.350 0.000 3.368 0.034
H11 #26 H1 #16 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022
H11 #26 H2 #17 2.527 0.032 0.156 -0.123 0.000 2.970 0.022
H11 #26 H9 #24 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022
H11 #26 H10 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H12 #27 C1 #1 2.533 0.936 1.479 -0.543 0.000 3.599 0.028
H12 #27 C5 #5 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H12 #27 N2 #9 2.771 0.209 0.487 -0.278 0.000 3.489 0.031
H12 #27 C8 #10 2.746 0.347 0.671 -0.324 0.000 3.599 0.028
H12 #27 O1 #15 3.153 -0.027 0.079 -0.106 0.000 3.368 0.034
H12 #27 H1 #16 2.284 0.238 0.475 -0.237 0.000 2.970 0.022
H12 #27 H2 #17 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022
H13 #28 C5 #5 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H13 #28 N1 #6 2.750 0.432 0.790 -0.357 0.000 3.667 0.028
H13 #28 C8 #10 2.659 0.531 0.929 -0.398 0.000 3.599 0.028
H13 #28 C12 #14 2.675 0.491 0.874 -0.383 0.000 3.599 0.028
H13 #28 O1 #15 3.276 -0.034 0.049 -0.082 0.000 3.368 0.034
H13 #28 H9 #24 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022
H13 #28 H11 #26 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H13 #28 H12 #27 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H14 #29 C5 #5 2.839 0.211 0.472 -0.261 0.000 3.599 0.028
H14 #29 N1 #6 2.846 0.267 0.554 -0.287 0.000 3.667 0.028
H14 #29 C8 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028
H14 #29 C12 #14 2.555 0.851 1.365 -0.514 0.000 3.599 0.028
H14 #29 O1 #15 2.615 0.330 0.685 -0.355 0.000 3.368 0.034
H14 #29 H9 #24 2.197 0.400 0.703 -0.303 0.000 2.970 0.022
H14 #29 H10 #25 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022
H14 #29 H11 #26 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H14 #29 H12 #27 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H15 #30 C6 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H15 #30 C7 #8 2.633 0.599 1.023 -0.424 0.000 3.599 0.028
H15 #30 C10 #12 2.814 0.242 0.519 -0.277 0.000 3.599 0.028
H15 #30 C11 #13 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H15 #30 C12 #14 2.716 0.403 0.750 -0.348 0.000 3.599 0.028
H15 #30 O1 #15 3.283 -0.034 0.048 -0.081 0.000 3.368 0.034
H15 #30 H12 #27 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022
H15 #30 H13 #28 2.313 0.197 0.415 -0.218 0.000 2.970 0.022
H16 #31 C6 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H16 #31 C7 #8 2.750 0.340 0.661 -0.321 0.000 3.599 0.028
H16 #31 C10 #12 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H16 #31 C11 #13 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028
H16 #31 C12 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028
H16 #31 O1 #15 2.569 0.427 0.825 -0.398 0.000 3.368 0.034
H16 #31 H11 #26 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022
H16 #31 H12 #27 2.111 0.644 1.036 -0.391 0.000 2.970 0.022
H16 #31 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H17 #32 N2 #9 2.822 0.152 0.400 -0.247 0.000 3.489 0.031
H17 #32 C11 #13 2.799 0.262 0.549 -0.286 0.000 3.599 0.028
H17 #32 C12 #14 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028
H17 #32 O1 #15 2.708 0.187 0.471 -0.284 0.000 3.368 0.034
H17 #32 H15 #30 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H17 #32 H16 #31 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H18 #33 N2 #9 3.472 -0.031 0.033 -0.064 0.000 3.489 0.031
H18 #33 C11 #13 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H18 #33 H15 #30 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
H18 #33 H16 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H19 #34 N2 #9 3.405 -0.031 0.042 -0.073 0.000 3.489 0.031
H19 #34 C8 #10 2.816 0.239 0.515 -0.275 0.000 3.599 0.028
H19 #34 C12 #14 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H19 #34 H15 #30 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022
H19 #34 H17 #32 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H19 #34 H18 #33 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H20 #35 C8 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H20 #35 C12 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H20 #35 H17 #32 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H20 #35 H18 #33 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H21 #36 N2 #9 2.820 0.155 0.403 -0.249 0.000 3.489 0.031
H21 #36 C8 #10 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028
H21 #36 C9 #11 2.799 0.262 0.549 -0.286 0.000 3.599 0.028
H21 #36 O1 #15 2.692 0.208 0.503 -0.295 0.000 3.368 0.034
H21 #36 H17 #32 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022
H21 #36 H19 #34 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022
H21 #36 H20 #35 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H22 #37 N2 #9 3.474 -0.031 0.033 -0.064 0.000 3.489 0.031
H22 #37 C9 #11 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H22 #37 H19 #34 2.452 0.070 0.220 -0.150 0.000 2.970 0.022
H22 #37 H20 #35 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H23 #38 C7 #8 2.601 0.694 1.152 -0.459 0.000 3.599 0.028
H23 #38 C8 #10 2.708 0.419 0.773 -0.354 0.000 3.599 0.028
H23 #38 C9 #11 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028
H23 #38 C10 #12 2.794 0.269 0.559 -0.290 0.000 3.599 0.028
H23 #38 O1 #15 3.278 -0.034 0.049 -0.082 0.000 3.368 0.034
H23 #38 H13 #28 2.337 0.169 0.373 -0.204 0.000 2.970 0.022
H23 #38 H14 #29 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
H23 #38 H15 #30 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H23 #38 H19 #34 2.644 -0.001 0.092 -0.092 0.000 2.970 0.022
H23 #38 H21 #36 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H23 #38 H22 #37 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H24 #39 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028
H24 #39 C8 #10 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028
H24 #39 C10 #12 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H24 #39 O1 #15 2.559 0.450 0.858 -0.408 0.000 3.368 0.034
H24 #39 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H24 #39 H14 #29 2.281 0.242 0.481 -0.239 0.000 2.970 0.022
H24 #39 H21 #36 2.468 0.061 0.205 -0.144 0.000 2.970 0.022
H24 #39 H22 #37 2.517 0.037 0.164 -0.127 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX 981051408
New Structure Name/Conformational Index: CULVEK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO3 CL1 #2 CL O1 #3 OPO2 O2 #4 OP
O3 #5 OPO2 C1 #6 CR C2 #7 CR C3 #8 CR
C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC
H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC
H16 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 CL1 #2 12 O1 #3 6 O2 #4 32
O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1
C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5
H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5
H16 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000
H16 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.558 CL1 #2 -0.316 O1 #3 -0.551 O2 #4 -0.700
O3 #5 -0.551 C1 #6 0.280 C2 #7 0.000 C3 #8 0.280
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000
H16 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -28.97124
Bond Stretching 3.42322
Angle Bending 10.40473
Out-of-Plane Bending 0.00000
Stretch-Bend -0.61843
Bond Torsion
Rotatable Bonds -0.26215
Ring Bonds 5.04421
Total Torsion 4.78206
Nonbonded
vdW Repulsion 48.92207
vdW Attraction -32.10796
Net vdW 16.81411
Electrostatic -63.77693
RMS gradient = 2.68E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 CL1 #2 25 12 0 2.001 2.023 -0.022 0.108 3.063
P1 #1 O1 #3 25 6 0 1.610 1.630 -0.020 0.154 5.243
P1 #1 O2 #4 25 32 0 1.496 1.510 -0.014 0.117 8.296
P1 #1 O3 #5 25 6 0 1.609 1.630 -0.021 0.170 5.243
O1 #3 C1 #6 6 1 0 1.414 1.418 -0.004 0.006 5.047
O3 #5 C3 #8 6 1 0 1.423 1.418 0.005 0.009 5.047
C1 #6 C2 #7 1 1 0 1.547 1.508 0.039 0.431 4.258
C1 #6 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
C1 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #7 C3 #8 1 1 0 1.560 1.508 0.052 0.745 4.258
C2 #7 C4 #9 1 1 0 1.538 1.508 0.030 0.268 4.258
C2 #7 C5 #10 1 1 0 1.540 1.508 0.032 0.293 4.258
C3 #8 C6 #11 1 1 0 1.555 1.508 0.047 0.616 4.258
C3 #8 H3 #16 1 5 0 1.098 1.093 0.005 0.009 4.766
C4 #9 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H5 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #9 H6 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #10 H7 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #10 H8 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H9 #22 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #11 C7 #12 1 1 0 1.539 1.508 0.031 0.275 4.258
C6 #11 C8 #13 1 1 0 1.533 1.508 0.025 0.189 4.258
C6 #11 H10 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #12 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #12 H13 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #13 H14 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766
C8 #13 H15 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #13 H16 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 3.4232
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 P1 #1 O1 12 25 6 0 105.631 98.818 6.813 1.443 1.489
CL1 P1 #1 O2 12 25 32 0 112.335 106.320 6.015 0.992 1.305
CL1 P1 #1 O3 12 25 6 0 105.548 98.818 6.730 1.409 1.489
O1 P1 #1 O2 6 25 32 0 114.603 109.688 4.915 0.768 1.501
O1 P1 #1 O3 6 25 6 0 103.158 99.311 3.847 0.559 1.769
O2 P1 #1 O3 32 25 6 0 114.580 109.688 4.892 0.761 1.501
P1 O1 #3 C1 25 6 1 0 118.361 115.581 2.780 0.182 1.095
P1 O3 #5 C3 25 6 1 0 119.613 115.581 4.032 0.379 1.095
O1 C1 #6 C2 6 1 1 0 111.805 108.133 3.672 0.286 0.992
O1 C1 #6 H1 6 1 5 0 109.167 108.577 0.590 0.006 0.781
O1 C1 #6 H2 6 1 5 0 107.308 108.577 -1.269 0.028 0.781
C2 C1 #6 H1 1 1 5 0 111.288 110.549 0.739 0.008 0.636
C2 C1 #6 H2 1 1 5 0 110.601 110.549 0.052 0.000 0.636
H1 C1 #6 H2 5 1 5 0 106.451 108.836 -2.385 0.065 0.516
C1 C2 #7 C3 1 1 1 0 107.423 109.608 -2.185 0.090 0.851
C1 C2 #7 C4 1 1 1 0 108.396 109.608 -1.212 0.028 0.851
C1 C2 #7 C5 1 1 1 0 107.760 109.608 -1.848 0.065 0.851
C3 C2 #7 C4 1 1 1 0 113.075 109.608 3.467 0.219 0.851
C3 C2 #7 C5 1 1 1 0 111.225 109.608 1.617 0.048 0.851
C4 C2 #7 C5 1 1 1 0 108.783 109.608 -0.825 0.013 0.851
O3 C3 #8 C2 6 1 1 0 110.582 108.133 2.449 0.128 0.992
O3 C3 #8 C6 6 1 1 0 108.161 108.133 0.028 0.000 0.992
O3 C3 #8 H3 6 1 5 0 107.224 108.577 -1.353 0.032 0.781
C2 C3 #8 C6 1 1 1 0 117.520 109.608 7.912 1.103 0.851
C2 C3 #8 H3 1 1 5 0 106.329 110.549 -4.220 0.256 0.636
C6 C3 #8 H3 1 1 5 0 106.497 110.549 -4.052 0.235 0.636
C2 C4 #9 H4 1 1 5 0 112.113 110.549 1.564 0.034 0.636
C2 C4 #9 H5 1 1 5 0 110.902 110.549 0.353 0.002 0.636
C2 C4 #9 H6 1 1 5 0 111.426 110.549 0.877 0.011 0.636
H4 C4 #9 H5 5 1 5 0 107.396 108.836 -1.440 0.024 0.516
H4 C4 #9 H6 5 1 5 0 108.402 108.836 -0.434 0.002 0.516
H5 C4 #9 H6 5 1 5 0 106.343 108.836 -2.493 0.072 0.516
C2 C5 #10 H7 1 1 5 0 110.992 110.549 0.443 0.003 0.636
C2 C5 #10 H8 1 1 5 0 111.982 110.549 1.433 0.028 0.636
C2 C5 #10 H9 1 1 5 0 111.175 110.549 0.626 0.005 0.636
H7 C5 #10 H8 5 1 5 0 106.948 108.836 -1.888 0.041 0.516
H7 C5 #10 H9 5 1 5 0 107.576 108.836 -1.260 0.018 0.516
H8 C5 #10 H9 5 1 5 0 107.952 108.836 -0.884 0.009 0.516
C3 C6 #11 C7 1 1 1 0 109.240 109.608 -0.368 0.003 0.851
C3 C6 #11 C8 1 1 1 0 114.737 109.608 5.129 0.473 0.851
C3 C6 #11 H10 1 1 5 0 109.862 110.549 -0.687 0.007 0.636
C7 C6 #11 C8 1 1 1 0 107.572 109.608 -2.036 0.078 0.851
C7 C6 #11 H10 1 1 5 0 106.540 110.549 -4.009 0.230 0.636
C8 C6 #11 H10 1 1 5 0 108.556 110.549 -1.993 0.056 0.636
C6 C7 #12 H11 1 1 5 0 110.812 110.549 0.263 0.001 0.636
C6 C7 #12 H12 1 1 5 0 111.456 110.549 0.907 0.011 0.636
C6 C7 #12 H13 1 1 5 0 110.861 110.549 0.312 0.001 0.636
H11 C7 #12 H12 5 1 5 0 108.095 108.836 -0.741 0.006 0.516
H11 C7 #12 H13 5 1 5 0 107.418 108.836 -1.418 0.023 0.516
H12 C7 #12 H13 5 1 5 0 108.046 108.836 -0.790 0.007 0.516
C6 C8 #13 H14 1 1 5 0 112.485 110.549 1.936 0.052 0.636
C6 C8 #13 H15 1 1 5 0 111.790 110.549 1.241 0.021 0.636
C6 C8 #13 H16 1 1 5 0 110.263 110.549 -0.286 0.001 0.636
H14 C8 #13 H15 5 1 5 0 107.983 108.836 -0.853 0.008 0.516
H14 C8 #13 H16 5 1 5 0 106.808 108.836 -2.028 0.047 0.516
H15 C8 #13 H16 5 1 5 0 107.246 108.836 -1.590 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 10.4047
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 P1 #1 O1 12 25 6 0 105.631 6.813 -0.022 -0.093 0.250
O1 P1 #1 CL1 6 25 12 0 105.631 6.813 -0.020 -0.085 0.250
CL1 P1 #1 O2 12 25 32 0 112.335 6.015 -0.022 -0.082 0.250
O2 P1 #1 CL1 32 25 12 0 112.335 6.015 -0.014 -0.052 0.250
CL1 P1 #1 O3 12 25 6 0 105.548 6.730 -0.022 -0.092 0.250
O3 P1 #1 CL1 6 25 12 0 105.548 6.730 -0.021 -0.088 0.250
O1 P1 #1 O2 6 25 32 0 114.603 4.915 -0.020 -0.073 0.300
O2 P1 #1 O1 32 25 6 0 114.603 4.915 -0.014 -0.051 0.300
O1 P1 #1 O3 6 25 6 0 103.158 3.847 -0.020 -0.057 0.300
O3 P1 #1 O1 6 25 6 0 103.158 3.847 -0.021 -0.060 0.300
O2 P1 #1 O3 32 25 6 0 114.580 4.892 -0.014 -0.051 0.300
O3 P1 #1 O2 6 25 32 0 114.580 4.892 -0.021 -0.077 0.300
P1 O1 #3 C1 25 6 1 0 118.361 2.780 -0.020 -0.069 0.500
C1 O1 #3 P1 1 6 25 0 118.361 2.780 -0.004 -0.008 0.300
P1 O3 #5 C3 25 6 1 0 119.613 4.032 -0.021 -0.105 0.500
C3 O3 #5 P1 1 6 25 0 119.613 4.032 0.005 0.015 0.300
O1 C1 #6 C2 6 1 1 0 111.805 3.672 -0.004 -0.015 0.417
C2 C1 #6 O1 1 1 6 0 111.805 3.672 0.039 0.062 0.173
O1 C1 #6 H1 6 1 5 0 109.167 0.590 -0.004 -0.003 0.436
H1 C1 #6 O1 5 1 6 0 109.167 0.590 0.003 0.000 0.013
O1 C1 #6 H2 6 1 5 0 107.308 -1.269 -0.004 0.006 0.436
H2 C1 #6 O1 5 1 6 0 107.308 -1.269 0.003 0.000 0.013
C2 C1 #6 H1 1 1 5 0 111.288 0.739 0.039 0.016 0.227
H1 C1 #6 C2 5 1 1 0 111.288 0.739 0.003 0.000 0.070
C2 C1 #6 H2 1 1 5 0 110.601 0.052 0.039 0.001 0.227
H2 C1 #6 C2 5 1 1 0 110.601 0.052 0.003 0.000 0.070
H1 C1 #6 H2 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115
H2 C1 #6 H1 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115
C1 C2 #7 C3 1 1 1 0 107.423 -2.185 0.039 -0.044 0.206
C3 C2 #7 C1 1 1 1 0 107.423 -2.185 0.052 -0.059 0.206
C1 C2 #7 C4 1 1 1 0 108.396 -1.212 0.039 -0.024 0.206
C4 C2 #7 C1 1 1 1 0 108.396 -1.212 0.030 -0.019 0.206
C1 C2 #7 C5 1 1 1 0 107.760 -1.848 0.039 -0.037 0.206
C5 C2 #7 C1 1 1 1 0 107.760 -1.848 0.032 -0.031 0.206
C3 C2 #7 C4 1 1 1 0 113.075 3.467 0.052 0.093 0.206
C4 C2 #7 C3 1 1 1 0 113.075 3.467 0.030 0.055 0.206
C3 C2 #7 C5 1 1 1 0 111.225 1.617 0.052 0.043 0.206
C5 C2 #7 C3 1 1 1 0 111.225 1.617 0.032 0.027 0.206
C4 C2 #7 C5 1 1 1 0 108.783 -0.825 0.030 -0.013 0.206
C5 C2 #7 C4 1 1 1 0 108.783 -0.825 0.032 -0.014 0.206
O3 C3 #8 C2 6 1 1 0 110.582 2.449 0.005 0.012 0.417
C2 C3 #8 O3 1 1 6 0 110.582 2.449 0.052 0.055 0.173
O3 C3 #8 C6 6 1 1 0 108.161 0.028 0.005 0.000 0.417
C6 C3 #8 O3 1 1 6 0 108.161 0.028 0.047 0.001 0.173
O3 C3 #8 H3 6 1 5 0 107.224 -1.353 0.005 -0.007 0.436
H3 C3 #8 O3 5 1 6 0 107.224 -1.353 0.005 0.000 0.013
C2 C3 #8 C6 1 1 1 0 117.520 7.912 0.052 0.213 0.206
C6 C3 #8 C2 1 1 1 0 117.520 7.912 0.047 0.192 0.206
C2 C3 #8 H3 1 1 5 0 106.329 -4.220 0.052 -0.125 0.227
H3 C3 #8 C2 5 1 1 0 106.329 -4.220 0.005 -0.004 0.070
C6 C3 #8 H3 1 1 5 0 106.497 -4.052 0.047 -0.108 0.227
H3 C3 #8 C6 5 1 1 0 106.497 -4.052 0.005 -0.004 0.070
C2 C4 #9 H4 1 1 5 0 112.113 1.564 0.030 0.027 0.227
H4 C4 #9 C2 5 1 1 0 112.113 1.564 0.002 0.000 0.070
C2 C4 #9 H5 1 1 5 0 110.902 0.353 0.030 0.006 0.227
H5 C4 #9 C2 5 1 1 0 110.902 0.353 0.003 0.000 0.070
C2 C4 #9 H6 1 1 5 0 111.426 0.877 0.030 0.015 0.227
H6 C4 #9 C2 5 1 1 0 111.426 0.877 0.001 0.000 0.070
H4 C4 #9 H5 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115
H5 C4 #9 H4 5 1 5 0 107.396 -1.440 0.003 -0.001 0.115
H4 C4 #9 H6 5 1 5 0 108.402 -0.434 0.002 0.000 0.115
H6 C4 #9 H4 5 1 5 0 108.402 -0.434 0.001 0.000 0.115
H5 C4 #9 H6 5 1 5 0 106.343 -2.493 0.003 -0.003 0.115
H6 C4 #9 H5 5 1 5 0 106.343 -2.493 0.001 -0.001 0.115
C2 C5 #10 H7 1 1 5 0 110.992 0.443 0.032 0.008 0.227
H7 C5 #10 C2 5 1 1 0 110.992 0.443 0.003 0.000 0.070
C2 C5 #10 H8 1 1 5 0 111.982 1.433 0.032 0.026 0.227
H8 C5 #10 C2 5 1 1 0 111.982 1.433 0.001 0.000 0.070
C2 C5 #10 H9 1 1 5 0 111.175 0.626 0.032 0.011 0.227
H9 C5 #10 C2 5 1 1 0 111.175 0.626 0.003 0.000 0.070
H7 C5 #10 H8 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115
H8 C5 #10 H7 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115
H7 C5 #10 H9 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115
H9 C5 #10 H7 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115
H8 C5 #10 H9 5 1 5 0 107.952 -0.884 0.001 0.000 0.115
H9 C5 #10 H8 5 1 5 0 107.952 -0.884 0.003 -0.001 0.115
C3 C6 #11 C7 1 1 1 0 109.240 -0.368 0.047 -0.009 0.206
C7 C6 #11 C3 1 1 1 0 109.240 -0.368 0.031 -0.006 0.206
C3 C6 #11 C8 1 1 1 0 114.737 5.129 0.047 0.125 0.206
C8 C6 #11 C3 1 1 1 0 114.737 5.129 0.025 0.068 0.206
C3 C6 #11 H10 1 1 5 0 109.862 -0.687 0.047 -0.018 0.227
H10 C6 #11 C3 5 1 1 0 109.862 -0.687 0.001 0.000 0.070
C7 C6 #11 C8 1 1 1 0 107.572 -2.036 0.031 -0.033 0.206
C8 C6 #11 C7 1 1 1 0 107.572 -2.036 0.025 -0.027 0.206
C7 C6 #11 H10 1 1 5 0 106.540 -4.009 0.031 -0.071 0.227
H10 C6 #11 C7 5 1 1 0 106.540 -4.009 0.001 -0.001 0.070
C8 C6 #11 H10 1 1 5 0 108.556 -1.993 0.025 -0.029 0.227
H10 C6 #11 C8 5 1 1 0 108.556 -1.993 0.001 -0.001 0.070
C6 C7 #12 H11 1 1 5 0 110.812 0.263 0.031 0.005 0.227
H11 C7 #12 C6 5 1 1 0 110.812 0.263 0.002 0.000 0.070
C6 C7 #12 H12 1 1 5 0 111.456 0.907 0.031 0.016 0.227
H12 C7 #12 C6 5 1 1 0 111.456 0.907 0.002 0.000 0.070
C6 C7 #12 H13 1 1 5 0 110.861 0.312 0.031 0.005 0.227
H13 C7 #12 C6 5 1 1 0 110.861 0.312 0.002 0.000 0.070
H11 C7 #12 H12 5 1 5 0 108.095 -0.741 0.002 0.000 0.115
H12 C7 #12 H11 5 1 5 0 108.095 -0.741 0.002 -0.001 0.115
H11 C7 #12 H13 5 1 5 0 107.418 -1.418 0.002 -0.001 0.115
H13 C7 #12 H11 5 1 5 0 107.418 -1.418 0.002 -0.001 0.115
H12 C7 #12 H13 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115
H13 C7 #12 H12 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115
C6 C8 #13 H14 1 1 5 0 112.485 1.936 0.025 0.028 0.227
H14 C8 #13 C6 5 1 1 0 112.485 1.936 -0.003 -0.001 0.070
C6 C8 #13 H15 1 1 5 0 111.790 1.241 0.025 0.018 0.227
H15 C8 #13 C6 5 1 1 0 111.790 1.241 0.002 0.000 0.070
C6 C8 #13 H16 1 1 5 0 110.263 -0.286 0.025 -0.004 0.227
H16 C8 #13 C6 5 1 1 0 110.263 -0.286 0.003 0.000 0.070
H14 C8 #13 H15 5 1 5 0 107.983 -0.853 -0.003 0.001 0.115
H15 C8 #13 H14 5 1 5 0 107.983 -0.853 0.002 -0.001 0.115
H14 C8 #13 H16 5 1 5 0 106.808 -2.028 -0.003 0.002 0.115
H16 C8 #13 H14 5 1 5 0 106.808 -2.028 0.003 -0.002 0.115
H15 C8 #13 H16 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115
H16 C8 #13 H15 5 1 5 0 107.246 -1.590 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6184
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O1 #3 C1 #6 C2 25 6 1 1 0 57.086 0.001 0.000 0.000 0.200
P1 O1 #3 C1 #6 H1 25 6 1 5 0 -66.490 0.002 0.000 0.000 0.061
P1 O1 #3 C1 #6 H2 25 6 1 5 0 178.527 0.000 0.000 0.000 0.061
P1 O3 #5 C3 #8 C2 25 6 1 1 0 -55.709 0.003 0.000 0.000 0.200
P1 O3 #5 C3 #8 C6 25 6 1 1 0 174.304 0.004 0.000 0.000 0.200
P1 O3 #5 C3 #8 H3 25 6 1 5 0 59.812 0.000 0.000 0.000 0.061
CL1 P1 #1 O1 #3 C1 12 25 6 1 0 65.828 0.015 0.000 0.000 0.650
CL1 P1 #1 O3 #5 C3 12 25 6 1 0 -65.870 0.015 0.000 0.000 0.650
O1 P1 #1 O3 #5 C3 6 25 6 1 0 44.756 0.117 0.000 0.000 0.777
O1 C1 #6 C2 #7 C3 6 1 1 1 0 -59.618 0.790 -0.688 1.757 0.477
O1 C1 #6 C2 #7 C4 6 1 1 1 0 62.881 0.894 -0.688 1.757 0.477
O1 C1 #6 C2 #7 C5 6 1 1 1 0 -179.549 0.000 -0.688 1.757 0.477
O2 P1 #1 O1 #3 C1 32 25 6 1 0 -169.968 0.078 1.205 0.914 0.612
O2 P1 #1 O3 #5 C3 32 25 6 1 0 170.003 0.078 1.205 0.914 0.612
O3 P1 #1 O1 #3 C1 6 25 6 1 0 -44.737 0.118 0.000 0.000 0.777
O3 C3 #8 C2 #7 C1 6 1 1 1 0 58.178 0.744 -0.688 1.757 0.477
O3 C3 #8 C2 #7 C4 6 1 1 1 0 -61.375 0.846 -0.688 1.757 0.477
O3 C3 #8 C2 #7 C5 6 1 1 1 0 175.879 0.014 -0.688 1.757 0.477
O3 C3 #8 C6 #11 C7 6 1 1 1 0 -78.873 1.388 -0.688 1.757 0.477
O3 C3 #8 C6 #11 C8 6 1 1 1 0 41.982 0.285 -0.688 1.757 0.477
O3 C3 #8 C6 #11 H10 6 1 1 5 0 164.597 0.107 -0.654 1.072 0.279
C1 C2 #7 C3 #8 C6 1 1 1 1 0 -176.998 0.004 0.103 0.681 0.332
C1 C2 #7 C3 #8 H3 1 1 1 5 0 -57.901 0.038 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H4 1 1 1 5 0 -70.768 -0.116 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H5 1 1 1 5 0 49.273 0.186 0.639 -0.630 0.264
C1 C2 #7 C4 #9 H6 1 1 1 5 0 167.530 0.005 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H7 1 1 1 5 0 -54.358 0.095 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H8 1 1 1 5 0 -173.804 0.001 0.639 -0.630 0.264
C1 C2 #7 C5 #10 H9 1 1 1 5 0 65.344 -0.062 0.639 -0.630 0.264
C2 C3 #8 C6 #11 C7 1 1 1 1 0 155.106 0.248 0.103 0.681 0.332
C2 C3 #8 C6 #11 C8 1 1 1 1 0 -84.039 0.846 0.103 0.681 0.332
C2 C3 #8 C6 #11 H10 1 1 1 5 0 38.575 0.399 0.639 -0.630 0.264
C3 C2 #7 C1 #6 H1 1 1 1 5 0 62.753 -0.031 0.639 -0.630 0.264
C3 C2 #7 C1 #6 H2 1 1 1 5 0 -179.137 0.000 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H4 1 1 1 5 0 48.223 0.206 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H5 1 1 1 5 0 168.265 0.005 0.639 -0.630 0.264
C3 C2 #7 C4 #9 H6 1 1 1 5 0 -73.478 -0.137 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H7 1 1 1 5 0 -171.855 0.002 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H8 1 1 1 5 0 68.700 -0.098 0.639 -0.630 0.264
C3 C2 #7 C5 #10 H9 1 1 1 5 0 -52.152 0.134 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H11 1 1 1 5 0 -59.237 0.018 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H12 1 1 1 5 0 61.188 -0.010 0.639 -0.630 0.264
C3 C6 #11 C7 #12 H13 1 1 1 5 0 -178.417 0.000 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H14 1 1 1 5 0 60.633 -0.002 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H15 1 1 1 5 0 -61.056 -0.008 0.639 -0.630 0.264
C3 C6 #11 C8 #13 H16 1 1 1 5 0 179.738 0.000 0.639 -0.630 0.264
C4 C2 #7 C1 #6 H1 1 1 1 5 0 -174.748 0.001 0.639 -0.630 0.264
C4 C2 #7 C1 #6 H2 1 1 1 5 0 -56.638 0.058 0.639 -0.630 0.264
C4 C2 #7 C3 #8 C6 1 1 1 1 0 63.450 0.622 0.103 0.681 0.332
C4 C2 #7 C3 #8 H3 1 1 1 5 0 -177.453 0.000 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H7 1 1 1 5 0 62.961 -0.033 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H8 1 1 1 5 0 -56.485 0.060 0.639 -0.630 0.264
C4 C2 #7 C5 #10 H9 1 1 1 5 0 -177.337 0.000 0.639 -0.630 0.264
C5 C2 #7 C1 #6 H1 1 1 1 5 0 -57.178 0.049 0.639 -0.630 0.264
C5 C2 #7 C1 #6 H2 1 1 1 5 0 60.932 -0.006 0.639 -0.630 0.264
C5 C2 #7 C3 #8 C6 1 1 1 1 0 -59.297 0.581 0.103 0.681 0.332
C5 C2 #7 C3 #8 H3 1 1 1 5 0 59.800 0.010 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H4 1 1 1 5 0 172.318 0.002 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H5 1 1 1 5 0 -67.641 -0.087 0.639 -0.630 0.264
C5 C2 #7 C4 #9 H6 1 1 1 5 0 50.617 0.161 0.639 -0.630 0.264
C7 C6 #11 C3 #8 H3 1 1 1 5 0 36.098 0.450 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H14 1 1 1 5 0 -177.599 0.000 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H15 1 1 1 5 0 60.712 -0.003 0.639 -0.630 0.264
C7 C6 #11 C8 #13 H16 1 1 1 5 0 -58.494 0.029 0.639 -0.630 0.264
C8 C6 #11 C3 #8 H3 1 1 1 5 0 156.953 0.014 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H11 1 1 1 5 0 175.633 0.001 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H12 1 1 1 5 0 -63.942 -0.046 0.639 -0.630 0.264
C8 C6 #11 C7 #12 H13 1 1 1 5 0 56.454 0.061 0.639 -0.630 0.264
H3 C3 #8 C6 #11 H10 5 1 1 5 0 -80.433 -1.101 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H11 5 1 1 5 0 59.385 -0.812 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H12 5 1 1 5 0 179.810 0.000 0.284 -1.386 0.314
H10 C6 #11 C7 #12 H13 5 1 1 5 0 -59.795 -0.822 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H14 5 1 1 5 0 -62.682 -0.885 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H15 5 1 1 5 0 175.629 -0.004 0.284 -1.386 0.314
H10 C6 #11 C8 #13 H16 5 1 1 5 0 56.423 -0.739 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.7821
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-47.225 16.814 48.922 -32.108 -63.777 -0.262
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #6 CL1 #2 3.355 0.339 1.215 -0.876 -6.471 4.017 0.136
C1 #6 O2 #4 3.895 -0.067 0.049 -0.116 -12.374 3.795 0.069
C1 #6 O3 #5 2.872 0.860 1.654 -0.793 -13.156 3.771 0.068
C2 #7 P1 #1 3.073 0.784 1.901 -1.117 0.000 3.842 0.131
C2 #7 CL1 #2 4.044 -0.136 0.125 -0.260 0.000 4.017 0.136
C2 #7 O2 #4 4.372 -0.044 0.011 -0.054 0.000 3.795 0.069
C3 #8 CL1 #2 3.378 0.285 1.123 -0.838 -6.428 4.017 0.136
C3 #8 O1 #3 2.900 0.749 1.494 -0.745 -13.029 3.771 0.068
C3 #8 O2 #4 3.913 -0.066 0.047 -0.113 -12.319 3.795 0.069
C4 #9 P1 #1 3.663 -0.118 0.240 -0.358 0.000 3.842 0.131
C4 #9 O1 #3 2.941 0.609 1.290 -0.681 0.000 3.771 0.068
C4 #9 O3 #5 3.011 0.418 1.004 -0.586 0.000 3.771 0.068
C5 #10 P1 #1 4.483 -0.078 0.017 -0.095 0.000 3.842 0.131
C5 #10 O1 #3 3.766 -0.068 0.069 -0.137 0.000 3.771 0.068
C5 #10 O3 #5 3.808 -0.068 0.060 -0.127 0.000 3.771 0.068
C6 #11 P1 #1 3.944 -0.127 0.093 -0.221 0.000 3.842 0.131
C6 #11 CL1 #2 4.657 -0.083 0.020 -0.103 0.000 4.017 0.136
C6 #11 C1 #6 3.958 -0.068 0.064 -0.131 0.000 3.938 0.068
C6 #11 C4 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068
C6 #11 C5 #10 3.160 0.383 0.949 -0.566 0.000 3.938 0.068
C7 #12 P1 #1 4.496 -0.077 0.017 -0.093 0.000 3.842 0.131
C7 #12 CL1 #2 4.687 -0.081 0.018 -0.099 0.000 4.017 0.136
C7 #12 O3 #5 3.075 0.283 0.794 -0.511 0.000 3.771 0.068
C7 #12 C2 #7 3.926 -0.068 0.070 -0.138 0.000 3.938 0.068
C7 #12 C5 #10 4.312 -0.054 0.021 -0.075 0.000 3.938 0.068
C8 #13 P1 #1 4.391 -0.086 0.023 -0.109 0.000 3.842 0.131
C8 #13 O3 #5 2.818 1.111 2.007 -0.896 0.000 3.771 0.068
C8 #13 C2 #7 3.459 0.022 0.337 -0.315 0.000 3.938 0.068
C8 #13 C4 #9 3.350 0.103 0.490 -0.388 0.000 3.938 0.068
C8 #13 C5 #10 4.187 -0.060 0.031 -0.091 0.000 3.938 0.068
H1 #14 P1 #1 2.890 0.139 0.522 -0.382 0.000 3.449 0.061
H1 #14 CL1 #2 2.916 0.424 0.928 -0.504 0.000 3.713 0.053
H1 #14 O3 #5 3.265 -0.035 0.045 -0.080 0.000 3.325 0.035
H1 #14 C3 #8 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H1 #14 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H1 #14 C5 #10 2.720 0.394 0.738 -0.344 0.000 3.599 0.028
H2 #15 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H2 #15 C3 #8 3.476 -0.027 0.044 -0.071 0.000 3.599 0.028
H2 #15 C4 #9 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H2 #15 C5 #10 2.741 0.355 0.683 -0.328 0.000 3.599 0.028
H3 #16 P1 #1 2.837 0.212 0.643 -0.431 0.000 3.449 0.061
H3 #16 CL1 #2 2.867 0.547 1.109 -0.562 0.000 3.713 0.053
H3 #16 O1 #3 3.187 -0.033 0.060 -0.093 0.000 3.325 0.035
H3 #16 C1 #6 2.660 0.528 0.926 -0.397 0.000 3.599 0.028
H3 #16 C4 #9 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H3 #16 C5 #10 2.745 0.348 0.673 -0.325 0.000 3.599 0.028
H3 #16 C7 #12 2.526 0.962 1.514 -0.552 0.000 3.599 0.028
H3 #16 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H3 #16 H1 #14 2.466 0.062 0.206 -0.144 0.000 2.970 0.022
H4 #17 P1 #1 3.210 -0.044 0.150 -0.194 0.000 3.449 0.061
H4 #17 O1 #3 2.740 0.119 0.367 -0.248 0.000 3.325 0.035
H4 #17 O3 #5 2.654 0.218 0.523 -0.305 0.000 3.325 0.035
H4 #17 C1 #6 2.855 0.192 0.445 -0.252 0.000 3.599 0.028
H4 #17 C3 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028
H4 #17 C5 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H4 #17 C6 #11 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H4 #17 C8 #13 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028
H5 #18 O1 #3 3.171 -0.032 0.064 -0.096 0.000 3.325 0.035
H5 #18 C1 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028
H5 #18 C3 #8 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H5 #18 C5 #10 2.815 0.241 0.518 -0.277 0.000 3.599 0.028
H5 #18 H2 #15 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H6 #19 O3 #5 3.565 -0.030 0.014 -0.045 0.000 3.325 0.035
H6 #19 C1 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028
H6 #19 C3 #8 2.961 0.098 0.298 -0.200 0.000 3.599 0.028
H6 #19 C5 #10 2.684 0.471 0.846 -0.375 0.000 3.599 0.028
H6 #19 C6 #11 3.064 0.042 0.202 -0.160 0.000 3.599 0.028
H6 #19 C8 #13 2.957 0.101 0.302 -0.201 0.000 3.599 0.028
H7 #20 C1 #6 2.691 0.454 0.823 -0.369 0.000 3.599 0.028
H7 #20 C3 #8 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028
H7 #20 C4 #9 2.777 0.296 0.598 -0.302 0.000 3.599 0.028
H7 #20 H1 #14 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022
H7 #20 H2 #15 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H7 #20 H5 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H7 #20 H6 #19 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022
H8 #21 C1 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H8 #21 C3 #8 2.897 0.149 0.379 -0.230 0.000 3.599 0.028
H8 #21 C4 #9 2.738 0.361 0.691 -0.330 0.000 3.599 0.028
H8 #21 C6 #11 2.930 0.121 0.335 -0.214 0.000 3.599 0.028
H8 #21 C8 #13 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028
H8 #21 H6 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H9 #22 C1 #6 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H9 #22 C3 #8 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H9 #22 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H9 #22 C6 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H9 #22 H1 #14 2.560 0.021 0.134 -0.113 0.000 2.970 0.022
H9 #22 H3 #16 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H10 #23 O3 #5 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035
H10 #23 C2 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H10 #23 C4 #9 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028
H10 #23 C5 #10 2.726 0.384 0.723 -0.340 0.000 3.599 0.028
H10 #23 H3 #16 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H10 #23 H6 #19 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H10 #23 H8 #21 2.187 0.424 0.736 -0.312 0.000 2.970 0.022
H10 #23 H9 #22 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H11 #24 O3 #5 3.528 -0.031 0.016 -0.048 0.000 3.325 0.035
H11 #24 C3 #8 2.761 0.321 0.634 -0.313 0.000 3.599 0.028
H11 #24 C8 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H11 #24 H3 #16 2.324 0.183 0.395 -0.211 0.000 2.970 0.022
H11 #24 H10 #23 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H12 #25 O3 #5 2.813 0.063 0.272 -0.209 0.000 3.325 0.035
H12 #25 C3 #8 2.786 0.281 0.576 -0.295 0.000 3.599 0.028
H12 #25 C8 #13 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H12 #25 H3 #16 2.787 -0.017 0.048 -0.065 0.000 2.970 0.022
H12 #25 H10 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H13 #26 C3 #8 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H13 #26 C8 #13 2.693 0.450 0.817 -0.367 0.000 3.599 0.028
H13 #26 H10 #23 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H14 #27 O3 #5 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035
H14 #27 C2 #7 3.256 -0.010 0.098 -0.108 0.000 3.599 0.028
H14 #27 C3 #8 2.895 0.152 0.383 -0.231 0.000 3.599 0.028
H14 #27 C4 #9 2.688 0.461 0.832 -0.371 0.000 3.599 0.028
H14 #27 C7 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028
H14 #27 H4 #17 2.570 0.018 0.128 -0.111 0.000 2.970 0.022
H14 #27 H6 #19 2.134 0.571 0.936 -0.366 0.000 2.970 0.022
H14 #27 H10 #23 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H15 #28 O3 #5 2.552 0.401 0.793 -0.392 0.000 3.325 0.035
H15 #28 C3 #8 2.890 0.156 0.390 -0.233 0.000 3.599 0.028
H15 #28 C4 #9 3.812 -0.025 0.013 -0.038 0.000 3.599 0.028
H15 #28 C7 #12 2.740 0.357 0.685 -0.328 0.000 3.599 0.028
H15 #28 H10 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H15 #28 H12 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H15 #28 H13 #26 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022
H16 #29 C3 #8 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028
H16 #29 C7 #12 2.699 0.437 0.798 -0.361 0.000 3.599 0.028
H16 #29 H10 #23 2.463 0.063 0.209 -0.146 0.000 2.970 0.022
H16 #29 H12 #25 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022
H16 #29 H13 #26 2.449 0.072 0.224 -0.151 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE 981051408
New Structure Name/Conformational Index: CUNVAI
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C9 #7 C=N C20 #8 C=OR
O21 #9 O=CR N2 #10 NO2 N1 #11 NO2 N7 #12 NC=C
N8 #13 N=C O3 #14 O2N O4 #15 O2N O2 #16 O2N
O1 #17 O2N C10 #18 CR C22 #19 CR H2 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HNCC H101 #24 HC
H102 #25 HC H103 #26 HC H221 #27 HC H222 #28 HC
H223 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C9 #7 3 C20 #8 3
O21 #9 7 N2 #10 45 N1 #11 45 N7 #12 40
N8 #13 9 O3 #14 32 O4 #15 32 O2 #16 32
O1 #17 32 C10 #18 1 C22 #19 1 H2 #20 5
H5 #21 5 H6 #22 5 H7 #23 28 H101 #24 5
H102 #25 5 H103 #26 5 H221 #27 5 H222 #28 5
H223 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C9 #7 0.000 C20 #8 0.000
O21 #9 0.000 N2 #10 0.000 N1 #11 0.000 N7 #12 0.000
N8 #13 0.000 O3 #14 0.000 O4 #15 0.000 O2 #16 0.000
O1 #17 0.000 C10 #18 0.000 C22 #19 0.000 H2 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000
H223 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.133 C2 #2 -0.150 C3 #3 0.133 C4 #4 0.100
C5 #5 -0.150 C6 #6 -0.150 C9 #7 0.389 C20 #8 0.509
O21 #9 -0.570 N2 #10 0.907 N1 #11 0.907 N7 #12 -0.458
N8 #13 -0.492 O3 #14 -0.520 O4 #15 -0.520 O2 #16 -0.520
O1 #17 -0.520 C10 #18 0.061 C22 #19 0.061 H2 #20 0.150
H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H101 #24 0.000
H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000
H223 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 124.07960
Bond Stretching 3.84046
Angle Bending 10.46010
Out-of-Plane Bending -0.25713
Stretch-Bend 1.83877
Bond Torsion
Rotatable Bonds 10.85050
Ring Bonds 0.18923
Total Torsion 11.03973
Nonbonded
vdW Repulsion 72.55911
vdW Attraction -34.94800
Net vdW 37.61110
Electrostatic 59.54656
RMS gradient = 4.13E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.226 5.573
C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.215 5.573
C1 #1 N2 #10 37 45 0 1.469 1.431 0.038 0.452 4.705
C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.433 5.573
C2 #2 H2 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C3 #3 C4 #4 37 37 0 1.414 1.374 0.040 0.585 5.573
C3 #3 N1 #11 37 45 0 1.466 1.431 0.035 0.384 4.705
C4 #4 C5 #5 37 37 0 1.409 1.374 0.035 0.448 5.573
C4 #4 N7 #12 37 40 0 1.420 1.398 0.022 0.197 6.168
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.259 5.573
C5 #5 H5 #21 37 5 0 1.089 1.084 0.005 0.011 5.306
C6 #6 H6 #22 37 5 0 1.089 1.084 0.005 0.010 5.306
C9 #7 C20 #8 3 3 1 1.517 1.489 0.028 0.241 4.418
C9 #7 N8 #13 3 9 0 1.302 1.290 0.012 0.105 10.077
C9 #7 C10 #18 3 1 0 1.505 1.492 0.013 0.048 4.190
C20 #8 O21 #9 3 7 0 1.224 1.222 0.002 0.004 12.950
C20 #8 C22 #19 3 1 0 1.500 1.492 0.008 0.019 4.190
N2 #10 O3 #14 45 32 0 1.238 1.233 0.005 0.018 9.420
N2 #10 O4 #15 45 32 0 1.238 1.233 0.005 0.019 9.420
N1 #11 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420
N1 #11 O1 #17 45 32 0 1.241 1.233 0.008 0.044 9.420
N7 #12 N8 #13 40 9 0 1.360 1.352 0.008 0.020 4.382
N7 #12 H7 #23 40 28 0 1.031 1.018 0.013 0.072 6.576
C10 #18 H101 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #18 H102 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #18 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H221 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H222 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C22 #19 H223 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 3.8405
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.440 119.977 0.463 0.003 0.669
C2 C1 #1 N2 37 37 45 0 119.841 112.337 7.504 1.303 1.114
C6 C1 #1 N2 37 37 45 0 119.718 112.337 7.381 1.262 1.114
C1 C2 #2 C3 37 37 37 0 119.088 119.977 -0.889 0.012 0.669
C1 C2 #2 H2 37 37 5 0 120.491 120.571 -0.080 0.000 0.563
C3 C2 #2 H2 37 37 5 0 120.421 120.571 -0.150 0.000 0.563
C2 C3 #3 C4 37 37 37 0 121.892 119.977 1.915 0.053 0.669
C2 C3 #3 N1 37 37 45 0 117.566 112.337 5.229 0.643 1.114
C4 C3 #3 N1 37 37 45 0 120.541 112.337 8.204 1.549 1.114
C3 C4 #4 C5 37 37 37 0 117.037 119.977 -2.940 0.129 0.669
C3 C4 #4 N7 37 37 40 0 122.434 121.633 0.801 0.015 1.045
C5 C4 #4 N7 37 37 40 0 120.230 121.633 -1.403 0.046 1.045
C4 C5 #5 C6 37 37 37 0 121.833 119.977 1.856 0.050 0.669
C4 C5 #5 H5 37 37 5 0 119.834 120.571 -0.737 0.007 0.563
C6 C5 #5 H5 37 37 5 0 118.333 120.571 -2.238 0.063 0.563
C1 C6 #6 C5 37 37 37 0 119.661 119.977 -0.316 0.001 0.669
C1 C6 #6 H6 37 37 5 0 121.459 120.571 0.888 0.010 0.563
C5 C6 #6 H6 37 37 5 0 118.879 120.571 -1.692 0.036 0.563
C20 C9 #7 N8 3 3 9 1 117.401 115.704 1.697 0.065 1.050
C20 C9 #7 C10 3 3 1 1 116.322 114.612 1.710 0.077 1.214
N8 C9 #7 C10 9 3 1 0 126.254 119.788 6.466 0.856 0.978
C9 C20 #8 O21 3 3 7 1 119.177 117.024 2.153 0.092 0.919
C9 C20 #8 C22 3 3 1 1 116.809 114.612 2.197 0.127 1.214
O21 C20 #8 C22 7 3 1 0 124.013 124.410 -0.397 0.003 0.938
C1 N2 #10 O3 37 45 32 0 117.509 117.857 -0.348 0.003 1.298
C1 N2 #10 O4 37 45 32 0 117.702 117.857 -0.155 0.001 1.298
O3 N2 #10 O4 32 45 32 0 124.790 128.036 -3.246 0.347 1.467
C3 N1 #11 O2 37 45 32 0 117.553 117.857 -0.304 0.003 1.298
C3 N1 #11 O1 37 45 32 0 117.770 117.857 -0.087 0.000 1.298
O2 N1 #11 O1 32 45 32 0 124.676 128.036 -3.360 0.371 1.467
C4 N7 #12 N8 37 40 9 0 118.013 112.751 5.262 0.723 1.236
C4 N7 #12 H7 37 40 28 0 112.362 110.288 2.074 0.061 0.662
N8 N7 #12 H7 9 40 28 0 118.151 112.549 5.602 0.512 0.774
C9 N8 #13 N7 3 9 40 0 117.302 109.440 7.862 1.748 1.365
C9 C10 #18 H101 3 1 5 0 110.652 108.385 2.267 0.072 0.650
C9 C10 #18 H102 3 1 5 0 110.724 108.385 2.339 0.077 0.650
C9 C10 #18 H103 3 1 5 0 109.140 108.385 0.755 0.008 0.650
H101 C10 #18 H102 5 1 5 0 107.716 108.836 -1.120 0.014 0.516
H101 C10 #18 H103 5 1 5 0 109.108 108.836 0.272 0.001 0.516
H102 C10 #18 H103 5 1 5 0 109.471 108.836 0.635 0.005 0.516
C20 C22 #19 H221 3 1 5 0 109.981 108.385 1.596 0.036 0.650
C20 C22 #19 H222 3 1 5 0 109.887 108.385 1.502 0.032 0.650
C20 C22 #19 H223 3 1 5 0 109.325 108.385 0.940 0.013 0.650
H221 C22 #19 H222 5 1 5 0 110.451 108.836 1.615 0.029 0.516
H221 C22 #19 H223 5 1 5 0 108.834 108.836 -0.002 0.000 0.516
H222 C22 #19 H223 5 1 5 0 108.327 108.836 -0.509 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 10.4601
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 120.440 0.463 0.024 -0.012 -0.411
C6 C1 #1 C2 37 37 37 0 120.440 0.463 0.024 -0.011 -0.411
C2 C1 #1 N2 37 37 45 0 119.841 7.504 0.024 0.138 0.300
N2 C1 #1 C2 45 37 37 0 119.841 7.504 0.038 0.215 0.300
C6 C1 #1 N2 37 37 45 0 119.718 7.381 0.024 0.132 0.300
N2 C1 #1 C6 45 37 37 0 119.718 7.381 0.038 0.211 0.300
C1 C2 #2 C3 37 37 37 0 119.088 -0.889 0.024 0.022 -0.411
C3 C2 #2 C1 37 37 37 0 119.088 -0.889 0.034 0.031 -0.411
C1 C2 #2 H2 37 37 5 0 120.491 -0.080 0.024 -0.001 0.250
H2 C2 #2 C1 5 37 37 0 120.491 -0.080 0.005 0.000 0.279
C3 C2 #2 H2 37 37 5 0 120.421 -0.150 0.034 -0.003 0.250
H2 C2 #2 C3 5 37 37 0 120.421 -0.150 0.005 -0.001 0.279
C2 C3 #3 C4 37 37 37 0 121.892 1.915 0.034 -0.067 -0.411
C4 C3 #3 C2 37 37 37 0 121.892 1.915 0.040 -0.079 -0.411
C2 C3 #3 N1 37 37 45 0 117.566 5.229 0.034 0.134 0.300
N1 C3 #3 C2 45 37 37 0 117.566 5.229 0.035 0.137 0.300
C4 C3 #3 N1 37 37 45 0 120.541 8.204 0.040 0.246 0.300
N1 C3 #3 C4 45 37 37 0 120.541 8.204 0.035 0.215 0.300
C3 C4 #4 C5 37 37 37 0 117.037 -2.940 0.040 0.121 -0.411
C5 C4 #4 C3 37 37 37 0 117.037 -2.940 0.035 0.105 -0.411
C3 C4 #4 N7 37 37 40 0 122.434 0.801 0.040 0.034 0.429
N7 C4 #4 C3 40 37 37 0 122.434 0.801 0.022 0.039 0.901
C5 C4 #4 N7 37 37 40 0 120.230 -1.403 0.035 -0.052 0.429
N7 C4 #4 C5 40 37 37 0 120.230 -1.403 0.022 -0.068 0.901
C4 C5 #5 C6 37 37 37 0 121.833 1.856 0.035 -0.066 -0.411
C6 C5 #5 C4 37 37 37 0 121.833 1.856 0.026 -0.050 -0.411
C4 C5 #5 H5 37 37 5 0 119.834 -0.737 0.035 -0.016 0.250
H5 C5 #5 C4 5 37 37 0 119.834 -0.737 0.005 -0.003 0.279
C6 C5 #5 H5 37 37 5 0 118.333 -2.238 0.026 -0.037 0.250
H5 C5 #5 C6 5 37 37 0 118.333 -2.238 0.005 -0.009 0.279
C1 C6 #6 C5 37 37 37 0 119.661 -0.316 0.024 0.008 -0.411
C5 C6 #6 C1 37 37 37 0 119.661 -0.316 0.026 0.009 -0.411
C1 C6 #6 H6 37 37 5 0 121.459 0.888 0.024 0.013 0.250
H6 C6 #6 C1 5 37 37 0 121.459 0.888 0.005 0.003 0.279
C5 C6 #6 H6 37 37 5 0 118.879 -1.692 0.026 -0.028 0.250
H6 C6 #6 C5 5 37 37 0 118.879 -1.692 0.005 -0.006 0.279
C20 C9 #7 N8 3 3 9 1 117.401 1.697 0.028 0.036 0.300
N8 C9 #7 C20 9 3 3 1 117.401 1.697 0.012 0.016 0.300
C20 C9 #7 C10 3 3 1 2 116.322 1.710 0.028 0.018 0.145
C10 C9 #7 C20 1 3 3 2 116.322 1.710 0.013 0.017 0.303
N8 C9 #7 C10 9 3 1 0 126.254 6.466 0.012 0.059 0.300
C10 C9 #7 N8 1 3 9 0 126.254 6.466 0.013 0.062 0.300
C9 C20 #8 O21 3 3 7 1 119.177 2.153 0.028 -0.014 -0.093
O21 C20 #8 C9 7 3 3 1 119.177 2.153 0.002 0.010 0.866
C9 C20 #8 C22 3 3 1 2 116.809 2.197 0.028 0.023 0.145
C22 C20 #8 C9 1 3 3 2 116.809 2.197 0.008 0.014 0.303
O21 C20 #8 C22 7 3 1 0 124.013 -0.397 0.002 -0.002 0.856
C22 C20 #8 O21 1 3 7 0 124.013 -0.397 0.008 -0.001 0.154
C1 N2 #10 O3 37 45 32 0 117.509 -0.348 0.038 -0.010 0.300
O3 N2 #10 C1 32 45 37 0 117.509 -0.348 0.005 -0.001 0.300
C1 N2 #10 O4 37 45 32 0 117.702 -0.155 0.038 -0.004 0.300
O4 N2 #10 C1 32 45 37 0 117.702 -0.155 0.005 -0.001 0.300
O3 N2 #10 O4 32 45 32 0 124.790 -3.246 0.005 -0.013 0.300
O4 N2 #10 O3 32 45 32 0 124.790 -3.246 0.005 -0.013 0.300
C3 N1 #11 O2 37 45 32 0 117.553 -0.304 0.035 -0.008 0.300
O2 N1 #11 C3 32 45 37 0 117.553 -0.304 0.005 -0.001 0.300
C3 N1 #11 O1 37 45 32 0 117.770 -0.087 0.035 -0.002 0.300
O1 N1 #11 C3 32 45 37 0 117.770 -0.087 0.008 -0.001 0.300
O2 N1 #11 O1 32 45 32 0 124.676 -3.360 0.005 -0.013 0.300
O1 N1 #11 O2 32 45 32 0 124.676 -3.360 0.008 -0.021 0.300
C4 N7 #12 N8 37 40 9 0 118.013 5.262 0.022 0.085 0.300
N8 N7 #12 C4 9 40 37 0 118.013 5.262 0.008 0.032 0.300
C4 N7 #12 H7 37 40 28 0 112.362 2.074 0.022 0.047 0.423
H7 N7 #12 C4 28 40 37 0 112.362 2.074 0.013 0.012 0.186
N8 N7 #12 H7 9 40 28 0 118.151 5.602 0.008 0.034 0.300
H7 N7 #12 N8 28 40 9 0 118.151 5.602 0.013 0.018 0.100
C9 N8 #13 N7 3 9 40 0 117.302 7.862 0.012 0.072 0.300
N7 N8 #13 C9 40 9 3 0 117.302 7.862 0.008 0.047 0.300
C9 C10 #18 H101 3 1 5 0 110.652 2.267 0.013 0.011 0.157
H101 C10 #18 C9 5 1 3 0 110.652 2.267 0.000 0.000 0.115
C9 C10 #18 H102 3 1 5 0 110.724 2.339 0.013 0.012 0.157
H102 C10 #18 C9 5 1 3 0 110.724 2.339 0.000 0.000 0.115
C9 C10 #18 H103 3 1 5 0 109.140 0.755 0.013 0.004 0.157
H103 C10 #18 C9 5 1 3 0 109.140 0.755 0.000 0.000 0.115
H101 C10 #18 H102 5 1 5 0 107.716 -1.120 0.000 0.000 0.115
H102 C10 #18 H101 5 1 5 0 107.716 -1.120 0.000 0.000 0.115
H101 C10 #18 H103 5 1 5 0 109.108 0.272 0.000 0.000 0.115
H103 C10 #18 H101 5 1 5 0 109.108 0.272 0.000 0.000 0.115
H102 C10 #18 H103 5 1 5 0 109.471 0.635 0.000 0.000 0.115
H103 C10 #18 H102 5 1 5 0 109.471 0.635 0.000 0.000 0.115
C20 C22 #19 H221 3 1 5 0 109.981 1.596 0.008 0.005 0.157
H221 C22 #19 C20 5 1 3 0 109.981 1.596 0.000 0.000 0.115
C20 C22 #19 H222 3 1 5 0 109.887 1.502 0.008 0.005 0.157
H222 C22 #19 C20 5 1 3 0 109.887 1.502 0.000 0.000 0.115
C20 C22 #19 H223 3 1 5 0 109.325 0.940 0.008 0.003 0.157
H223 C22 #19 C20 5 1 3 0 109.325 0.940 0.001 0.000 0.115
H221 C22 #19 H222 5 1 5 0 110.451 1.615 0.000 0.000 0.115
H222 C22 #19 H221 5 1 5 0 110.451 1.615 0.000 0.000 0.115
H221 C22 #19 H223 5 1 5 0 108.834 -0.002 0.000 0.000 0.115
H223 C22 #19 H221 5 1 5 0 108.834 -0.002 0.001 0.000 0.115
H222 C22 #19 H223 5 1 5 0 108.327 -0.509 0.000 0.000 0.115
H223 C22 #19 H222 5 1 5 0 108.327 -0.509 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8388
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N2 #10 37 37 37 45 -0.297 0.000 0.035
C2 C1 N2 C6 #6 37 37 45 37 0.295 0.000 0.035
C6 C1 N2 C2 #2 37 37 45 37 -0.295 0.000 0.035
C1 C2 C3 H2 #20 37 37 37 5 0.198 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 -0.200 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 0.200 0.000 0.015
C2 C3 C4 N1 #11 37 37 37 45 -0.235 0.000 0.035
C2 C3 N1 C4 #4 37 37 45 37 0.225 0.000 0.035
C4 C3 N1 C2 #2 37 37 45 37 -0.232 0.000 0.035
C3 C4 C5 N7 #12 37 37 37 40 5.289 0.028 0.046
C3 C4 N7 C5 #5 37 37 40 37 -5.583 0.031 0.046
C5 C4 N7 C3 #3 37 37 40 37 5.453 0.030 0.046
C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #22 37 37 37 5 -0.306 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.312 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 -0.304 0.000 0.015
C20 C9 N8 C10 #18 3 3 9 1 1.446 0.006 0.130
C20 C9 C10 N8 #13 3 3 1 9 -1.433 0.006 0.130
N8 C9 C10 C20 #8 9 3 1 3 1.592 0.007 0.130
C9 C20 O21 C22 #19 3 3 7 1 0.179 0.000 0.134
C9 C20 C22 O21 #9 3 3 1 7 -0.175 0.000 0.134
O21 C20 C22 C9 #7 7 3 1 3 0.188 0.000 0.134
C1 N2 O3 O4 #15 37 45 32 32 -0.125 0.000 0.150
C1 N2 O4 O3 #14 37 45 32 32 0.126 0.000 0.150
O3 N2 O4 C1 #1 32 45 32 37 -0.135 0.000 0.150
C3 N1 O2 O1 #17 37 45 32 32 0.268 0.000 0.150
C3 N1 O1 O2 #16 37 45 32 32 -0.268 0.000 0.150
O2 N1 O1 C3 #3 32 45 32 37 0.289 0.000 0.150
C4 N7 N8 H7 #23 37 40 9 28 -33.980 -0.127 -0.005
C4 N7 H7 N8 #13 37 40 28 9 32.245 -0.114 -0.005
N8 N7 H7 C4 #4 9 40 28 37 -34.029 -0.127 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2571
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.060 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 N1 37 37 37 45 0 -179.205 0.001 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -1.099 0.003 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 178.901 0.003 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.430 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.211 0.001 0.000 7.000 0.000
C2 C1 #1 N2 #10 O3 37 37 45 32 0 4.457 0.011 0.000 1.800 0.000
C2 C1 #1 N2 #10 O4 37 37 45 32 0 -175.684 0.010 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -2.476 0.013 0.000 7.000 0.000
C2 C3 #3 C4 #4 N7 37 37 37 40 0 -176.205 0.031 0.000 7.000 0.000
C2 C3 #3 N1 #11 O2 37 37 45 32 0 25.595 0.336 0.000 1.800 0.000
C2 C3 #3 N1 #11 O1 37 37 45 32 0 -154.102 0.343 0.000 1.800 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.445 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 N2 37 37 37 45 0 -179.897 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 2.492 0.013 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -177.507 0.013 0.000 7.000 0.000
C3 C4 #4 N7 #12 N8 37 37 40 9 0 -169.031 0.145 0.000 4.000 0.000
C3 C4 #4 N7 #12 H7 37 37 40 28 0 -26.213 3.199 0.715 2.628 3.355
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.169 0.001 0.000 7.000 0.000
C4 C3 #3 N1 #11 O2 37 37 45 32 0 -154.667 0.330 0.000 1.800 0.000
C4 C3 #3 N1 #11 O1 37 37 45 32 0 25.636 0.337 0.000 1.800 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.251 0.001 0.000 7.000 0.000
C4 N7 #12 N8 #13 C9 37 40 9 3 0 176.513 0.013 0.000 3.600 0.000
C5 C4 #4 C3 #3 N1 37 37 37 45 0 177.797 0.010 0.000 7.000 0.000
C5 C4 #4 N7 #12 N8 37 37 40 9 0 17.435 0.359 0.000 4.000 0.000
C5 C4 #4 N7 #12 H7 37 37 40 28 0 160.253 1.141 0.715 2.628 3.355
C5 C6 #6 C1 #1 N2 37 37 37 45 0 179.912 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.325 0.001 0.000 7.000 0.000
C6 C1 #1 N2 #10 O3 37 37 45 32 0 -175.882 0.009 0.000 1.800 0.000
C6 C1 #1 N2 #10 O4 37 37 45 32 0 3.976 0.009 0.000 1.800 0.000
C6 C5 #5 C4 #4 N7 37 37 37 40 0 176.367 0.028 0.000 7.000 0.000
C9 C20 #8 C22 #19 H221 3 3 1 5 2 69.471 0.027 0.000 0.000 0.446
C9 C20 #8 C22 #19 H222 3 3 1 5 2 -52.323 0.018 0.000 0.000 0.446
C9 C20 #8 C22 #19 H223 3 3 1 5 2 -171.088 0.024 0.000 0.000 0.446
C9 N8 #13 N7 #12 H7 3 9 40 28 0 35.850 1.235 0.000 3.600 0.000
C20 C9 #7 N8 #13 N7 3 3 9 40 0 -177.494 0.031 0.000 16.000 0.000
C20 C9 #7 C10 #18 H101 3 3 1 5 2 -23.759 0.295 0.000 0.000 0.446
C20 C9 #7 C10 #18 H102 3 3 1 5 2 -143.119 0.302 0.000 0.000 0.446
C20 C9 #7 C10 #18 H103 3 3 1 5 2 96.314 0.295 0.000 0.000 0.446
O21 C20 #8 C9 #7 N8 7 3 3 9 1 148.234 0.166 0.000 0.600 0.000
O21 C20 #8 C9 #7 C10 7 3 3 1 1 -30.152 1.317 1.053 1.327 0.000
O21 C20 #8 C22 #19 H221 7 3 1 5 0 -110.317 -0.734 0.659 -1.407 0.308
O21 C20 #8 C22 #19 H222 7 3 1 5 0 127.888 -0.454 0.659 -1.407 0.308
O21 C20 #8 C22 #19 H223 7 3 1 5 0 9.123 0.910 0.659 -1.407 0.308
N2 C1 #1 C2 #2 H2 45 37 37 5 0 0.332 0.000 0.000 7.000 0.000
N2 C1 #1 C6 #6 H6 45 37 37 5 0 -0.447 0.000 0.000 7.000 0.000
N1 C3 #3 C2 #2 H2 45 37 37 5 0 0.566 0.001 0.000 7.000 0.000
N1 C3 #3 C4 #4 N7 45 37 37 40 0 4.068 0.035 0.000 7.000 0.000
N7 C4 #4 C5 #5 H5 40 37 37 5 0 -3.632 0.028 0.000 7.000 0.000
N7 N8 #13 C9 #7 C10 40 9 3 1 0 0.713 0.002 0.000 16.000 0.000
N8 C9 #7 C20 #8 C22 9 3 3 1 1 -31.565 0.164 0.000 0.600 0.000
N8 C9 #7 C10 #18 H101 9 3 1 5 0 158.017 0.145 0.000 0.400 0.300
N8 C9 #7 C10 #18 H102 9 3 1 5 0 38.658 0.240 0.000 0.400 0.300
N8 C9 #7 C10 #18 H103 9 3 1 5 0 -81.909 0.480 0.000 0.400 0.300
C10 C9 #7 C20 #8 C22 1 3 3 1 1 150.049 0.146 -0.486 0.714 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.750 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 11.0397
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
108.008 37.611 72.559 -34.948 59.547 10.851
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.835 3.442 5.134 -1.692 1.148 4.193 0.068
C5 #5 C2 #2 2.799 3.902 5.736 -1.834 1.967 4.193 0.068
C6 #6 C3 #3 2.791 4.011 5.879 -1.868 -1.749 4.193 0.068
C9 #7 C4 #4 3.562 0.042 0.374 -0.332 2.682 4.095 0.067
C9 #7 C5 #5 4.091 -0.067 0.068 -0.135 -4.679 4.095 0.067
N2 #10 C3 #3 3.767 -0.037 0.209 -0.246 7.871 4.115 0.069
N2 #10 C4 #4 4.304 -0.064 0.039 -0.103 6.918 4.115 0.069
N2 #10 C5 #5 3.763 -0.036 0.212 -0.248 -8.887 4.115 0.069
N1 #11 C1 #1 3.743 -0.030 0.227 -0.257 7.921 4.115 0.069
N1 #11 C5 #5 3.764 -0.036 0.211 -0.248 -8.884 4.115 0.069
N1 #11 C6 #6 4.256 -0.066 0.045 -0.111 -10.491 4.115 0.069
N7 #12 C1 #1 4.252 -0.063 0.037 -0.099 -4.702 4.055 0.068
N7 #12 C2 #2 3.774 -0.049 0.168 -0.217 4.474 4.055 0.068
N7 #12 C6 #6 3.744 -0.044 0.185 -0.228 4.509 4.055 0.068
N7 #12 C20 #8 3.663 -0.050 0.174 -0.224 -15.639 3.938 0.070
N7 #12 N1 #11 2.922 1.386 2.415 -1.029 -34.812 3.962 0.072
N8 #13 C3 #3 3.689 -0.039 0.192 -0.231 -4.358 4.015 0.066
N8 #13 C5 #5 2.792 2.524 3.910 -1.386 6.468 4.015 0.066
N8 #13 C6 #6 4.189 -0.062 0.038 -0.101 5.781 4.015 0.066
N8 #13 O21 #9 3.456 -0.061 0.146 -0.207 19.923 3.655 0.072
N8 #13 N1 #11 4.262 -0.058 0.024 -0.081 -34.363 3.917 0.071
O3 #14 C2 #2 2.741 2.538 3.911 -1.373 6.961 3.955 0.064
O3 #14 C3 #3 4.147 -0.059 0.035 -0.094 -5.473 3.955 0.064
O3 #14 C6 #6 3.579 -0.023 0.224 -0.247 5.352 3.955 0.064
O4 #15 C2 #2 3.583 -0.024 0.221 -0.245 5.348 3.955 0.064
O4 #15 C5 #5 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064
O4 #15 C6 #6 2.741 2.531 3.903 -1.371 6.960 3.955 0.064
O2 #16 C1 #1 4.124 -0.060 0.038 -0.098 -5.502 3.955 0.064
O2 #16 C2 #2 2.744 2.506 3.869 -1.363 6.953 3.955 0.064
O2 #16 C4 #4 3.564 -0.018 0.236 -0.253 -3.583 3.955 0.064
O2 #16 N7 #12 4.084 -0.060 0.025 -0.085 19.130 3.767 0.072
O1 #17 C2 #2 3.535 -0.007 0.260 -0.267 5.419 3.955 0.064
O1 #17 C4 #4 2.812 1.915 3.080 -1.165 -4.525 3.955 0.064
O1 #17 C5 #5 4.203 -0.057 0.029 -0.086 6.090 3.955 0.064
O1 #17 C9 #7 4.385 -0.044 0.011 -0.055 -15.145 3.823 0.068
O1 #17 N7 #12 2.651 2.401 3.795 -1.394 29.275 3.767 0.072
O1 #17 N8 #13 3.885 -0.068 0.040 -0.108 21.588 3.709 0.073
C10 #18 C4 #4 4.234 -0.063 0.041 -0.104 0.473 4.075 0.067
C10 #18 O21 #9 2.864 0.800 1.558 -0.759 -2.971 3.747 0.067
C10 #18 N7 #12 2.816 1.818 2.993 -1.174 -2.428 3.914 0.070
C10 #18 O1 #17 4.090 -0.058 0.026 -0.085 -2.544 3.795 0.069
C22 #19 N7 #12 4.220 -0.059 0.026 -0.085 -2.173 3.914 0.070
C22 #19 N8 #13 2.880 1.183 2.117 -0.934 -2.551 3.867 0.069
C22 #19 C10 #18 3.863 -0.067 0.086 -0.154 0.237 3.938 0.068
H2 #20 C4 #4 3.450 -0.011 0.080 -0.091 1.067 3.793 0.025
H2 #20 C5 #5 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H2 #20 C6 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H2 #20 N2 #10 2.703 0.539 0.938 -0.399 12.308 3.667 0.028
H2 #20 N1 #11 2.662 0.648 1.087 -0.439 12.492 3.667 0.028
H2 #20 O3 #14 2.443 0.812 1.361 -0.549 -10.388 3.368 0.034
H2 #20 O2 #16 2.469 0.718 1.232 -0.514 -10.284 3.368 0.034
H5 #21 C1 #1 3.396 -0.004 0.097 -0.101 1.442 3.793 0.025
H5 #21 C2 #2 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H5 #21 C3 #3 3.403 -0.005 0.095 -0.100 1.439 3.793 0.025
H5 #21 C9 #7 3.696 -0.027 0.022 -0.049 5.172 3.633 0.027
H5 #21 N7 #12 2.681 0.444 0.819 -0.375 -6.265 3.563 0.030
H5 #21 N8 #13 2.464 0.999 1.588 -0.589 -9.748 3.489 0.031
H6 #22 C2 #2 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H6 #22 C3 #3 3.880 -0.024 0.018 -0.042 1.686 3.793 0.025
H6 #22 C4 #4 3.427 -0.008 0.087 -0.095 1.074 3.793 0.025
H6 #22 N2 #10 2.717 0.506 0.893 -0.387 12.248 3.667 0.028
H6 #22 O4 #15 2.460 0.747 1.272 -0.525 -10.318 3.368 0.034
H6 #22 H5 #21 2.443 0.076 0.229 -0.153 2.248 2.970 0.022
H7 #23 C3 #3 2.626 0.330 0.666 -0.336 4.951 3.403 0.031
H7 #23 C5 #5 3.306 -0.030 0.045 -0.076 -4.453 3.403 0.031
H7 #23 C9 #7 2.536 0.364 0.724 -0.360 14.987 3.299 0.033
H7 #23 N1 #11 2.538 0.407 0.792 -0.385 46.552 3.321 0.034
H7 #23 O1 #17 1.877 0.278 0.513 -0.235 -35.845 2.494 0.019
H7 #23 C10 #18 2.563 0.282 0.607 -0.325 3.101 3.276 0.033
H101 #24 C20 #8 2.630 0.663 1.106 -0.443 0.000 3.633 0.027
H101 #24 O21 #9 2.602 0.248 0.573 -0.325 0.000 3.280 0.036
H101 #24 N7 #12 3.838 -0.025 0.011 -0.037 0.000 3.563 0.030
H101 #24 N8 #13 3.350 -0.029 0.052 -0.081 0.000 3.489 0.031
H102 #25 C4 #4 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #25 C20 #8 3.420 -0.023 0.059 -0.081 0.000 3.633 0.027
H102 #25 N7 #12 2.610 0.623 1.068 -0.445 0.000 3.563 0.030
H102 #25 N8 #13 2.749 0.239 0.531 -0.293 0.000 3.489 0.031
H102 #25 O1 #17 3.603 -0.030 0.014 -0.044 0.000 3.368 0.034
H102 #25 H7 #23 2.304 0.069 0.217 -0.147 0.000 2.792 0.021
H103 #26 C20 #8 3.108 0.035 0.187 -0.152 0.000 3.633 0.027
H103 #26 O21 #9 3.159 -0.034 0.058 -0.093 0.000 3.280 0.036
H103 #26 N7 #12 3.103 0.017 0.164 -0.146 0.000 3.563 0.030
H103 #26 N8 #13 2.966 0.048 0.227 -0.179 0.000 3.489 0.031
H103 #26 H7 #23 2.551 -0.011 0.065 -0.076 0.000 2.792 0.021
H221 #27 C9 #7 2.908 0.162 0.395 -0.233 0.000 3.633 0.027
H221 #27 O21 #9 3.058 -0.027 0.087 -0.114 0.000 3.280 0.036
H221 #27 N8 #13 2.796 0.179 0.441 -0.262 0.000 3.489 0.031
H222 #28 C9 #7 2.779 0.327 0.639 -0.312 0.000 3.633 0.027
H222 #28 O21 #9 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036
H222 #28 N8 #13 2.952 0.056 0.241 -0.185 0.000 3.489 0.031
H223 #29 C9 #7 3.485 -0.025 0.047 -0.072 0.000 3.633 0.027
H223 #29 O21 #9 2.552 0.336 0.705 -0.368 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY 981051408
New Structure Name/Conformational Index: CUNVEM
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL S1 #2 S O2 #3 OC=O O1 #4 O=CO
N1 #5 NSP C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R
C4 #9 CSP C5 #10 COO C6 #11 CR C7 #12 CR
C8 #13 CR C9 #14 CR C10 #15 CR H61 #16 HC
H62 #17 HC H63 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
H101 #25 HC H102 #26 HC H103 #27 HC H31 #28 HC
H32 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 S1 #2 15 O2 #3 6 O1 #4 7
N1 #5 42 C1 #6 22 C2 #7 22 C3 #8 22
C4 #9 4 C5 #10 3 C6 #11 1 C7 #12 1
C8 #13 1 C9 #14 1 C10 #15 1 H61 #16 5
H62 #17 5 H63 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
H101 #25 5 H102 #26 5 H103 #27 5 H31 #28 5
H32 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.000
H32 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 S1 #2 -0.371 O2 #3 -0.430 O1 #4 -0.570
N1 #5 -0.557 C1 #6 0.227 C2 #7 0.246 C3 #8 -0.200
C4 #9 0.452 C5 #10 0.720 C6 #11 0.280 C7 #12 0.230
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.100
H32 #29 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.52854
Bond Stretching 3.10082
Angle Bending 5.93197
Out-of-Plane Bending 0.00147
Stretch-Bend -0.47694
Bond Torsion
Rotatable Bonds 5.33681
Ring Bonds 4.84087
Total Torsion 10.17768
Nonbonded
vdW Repulsion 48.73190
vdW Attraction -32.04821
Net vdW 16.68370
Electrostatic -0.89014
RMS gradient = 2.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #6 12 22 0 1.795 1.750 0.045 0.408 3.056
S1 #2 C2 #7 15 22 0 1.777 1.727 0.050 0.611 3.802
S1 #2 C7 #12 15 1 0 1.844 1.805 0.039 0.288 2.893
O2 #3 C5 #10 6 3 0 1.360 1.355 0.005 0.010 5.801
O2 #3 C6 #11 6 1 0 1.428 1.418 0.010 0.038 5.047
O1 #4 C5 #10 7 3 0 1.223 1.222 0.001 0.000 12.950
N1 #5 C4 #9 42 4 0 1.160 1.160 0.000 0.000 16.582
C1 #6 C2 #7 22 22 0 1.537 1.499 0.038 0.374 3.969
C1 #6 C3 #8 22 22 0 1.513 1.499 0.014 0.056 3.969
C1 #6 C5 #10 22 3 0 1.493 1.465 0.028 0.252 4.593
C2 #7 C3 #8 22 22 0 1.524 1.499 0.025 0.170 3.969
C2 #7 C4 #9 22 4 0 1.450 1.426 0.024 0.213 5.400
C3 #8 H31 #28 22 5 0 1.085 1.082 0.003 0.004 5.191
C3 #8 H32 #29 22 5 0 1.086 1.082 0.004 0.007 5.191
C6 #11 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #11 H62 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #11 H63 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #12 C8 #13 1 1 0 1.534 1.508 0.026 0.196 4.258
C7 #12 C9 #14 1 1 0 1.532 1.508 0.024 0.162 4.258
C7 #12 C10 #15 1 1 0 1.539 1.508 0.031 0.281 4.258
C8 #13 H81 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #13 H82 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #13 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #14 H91 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C9 #14 H92 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #14 H93 #24 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H101 #25 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H102 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H103 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
TOTAL BOND STRAIN ENERGY = 3.1008
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #2 C7 22 15 1 0 107.070 99.768 7.302 1.406 1.268
C5 O2 #3 C6 3 6 1 0 113.868 108.055 5.813 0.656 0.923
CL1 C1 #6 C2 12 22 22 0 120.458 117.971 2.487 0.123 0.925
CL1 C1 #6 C3 12 22 22 0 113.972 117.971 -3.999 0.333 0.925
CL1 C1 #6 C5 12 22 3 0 114.234 118.047 -3.813 0.304 0.930
C2 C1 #6 C3 22 22 22 3 59.954 60.000 -0.046 0.000 0.171
C2 C1 #6 C5 22 22 3 0 118.667 119.252 -0.585 0.006 0.861
C3 C1 #6 C5 22 22 3 0 118.693 119.252 -0.559 0.006 0.861
S1 C2 #7 C1 15 22 22 0 121.569 120.404 1.165 0.027 0.918
S1 C2 #7 C3 15 22 22 0 114.746 120.404 -5.658 0.670 0.918
S1 C2 #7 C4 15 22 4 0 116.270 120.455 -4.185 0.368 0.931
C1 C2 #7 C3 22 22 22 3 59.262 60.000 -0.738 0.002 0.171
C1 C2 #7 C4 22 22 4 0 117.432 118.890 -1.458 0.041 0.877
C3 C2 #7 C4 22 22 4 0 114.332 118.890 -4.558 0.412 0.877
C1 C3 #8 C2 22 22 22 3 60.784 60.000 0.784 0.002 0.171
C1 C3 #8 H31 22 22 5 0 118.425 117.875 0.550 0.004 0.583
C1 C3 #8 H32 22 22 5 0 117.921 117.875 0.046 0.000 0.583
C2 C3 #8 H31 22 22 5 0 119.257 117.875 1.382 0.024 0.583
C2 C3 #8 H32 22 22 5 0 119.094 117.875 1.219 0.019 0.583
H31 C3 #8 H32 5 22 5 0 112.378 114.938 -2.560 0.035 0.242
N1 C4 #9 C2 42 4 22 0 178.132 180.000 -1.868 0.036 0.472
O2 C5 #10 O1 6 3 7 0 126.110 124.425 1.685 0.071 1.155
O2 C5 #10 C1 6 3 22 0 111.589 110.826 0.763 0.016 1.276
O1 C5 #10 C1 7 3 22 0 122.299 121.851 0.448 0.005 1.093
O2 C6 #11 H61 6 1 5 0 108.033 108.577 -0.544 0.005 0.781
O2 C6 #11 H62 6 1 5 0 110.473 108.577 1.896 0.061 0.781
O2 C6 #11 H63 6 1 5 0 110.480 108.577 1.903 0.061 0.781
H61 C6 #11 H62 5 1 5 0 108.495 108.836 -0.341 0.001 0.516
H61 C6 #11 H63 5 1 5 0 108.468 108.836 -0.368 0.002 0.516
H62 C6 #11 H63 5 1 5 0 110.805 108.836 1.969 0.043 0.516
S1 C7 #12 C8 15 1 1 0 109.669 107.397 2.272 0.083 0.743
S1 C7 #12 C9 15 1 1 0 113.328 107.397 5.931 0.549 0.743
S1 C7 #12 C10 15 1 1 0 105.921 107.397 -1.476 0.036 0.743
C8 C7 #12 C9 1 1 1 0 110.428 109.608 0.820 0.012 0.851
C8 C7 #12 C10 1 1 1 0 108.645 109.608 -0.963 0.017 0.851
C9 C7 #12 C10 1 1 1 0 108.656 109.608 -0.952 0.017 0.851
C7 C8 #13 H81 1 1 5 0 111.844 110.549 1.295 0.023 0.636
C7 C8 #13 H82 1 1 5 0 110.595 110.549 0.046 0.000 0.636
C7 C8 #13 H83 1 1 5 0 112.334 110.549 1.785 0.044 0.636
H81 C8 #13 H82 5 1 5 0 107.036 108.836 -1.800 0.037 0.516
H81 C8 #13 H83 5 1 5 0 108.090 108.836 -0.746 0.006 0.516
H82 C8 #13 H83 5 1 5 0 106.660 108.836 -2.176 0.054 0.516
C7 C9 #14 H91 1 1 5 0 111.903 110.549 1.354 0.025 0.636
C7 C9 #14 H92 1 1 5 0 112.251 110.549 1.702 0.040 0.636
C7 C9 #14 H93 1 1 5 0 110.504 110.549 -0.045 0.000 0.636
H91 C9 #14 H92 5 1 5 0 108.671 108.836 -0.165 0.000 0.516
H91 C9 #14 H93 5 1 5 0 106.817 108.836 -2.019 0.047 0.516
H92 C9 #14 H93 5 1 5 0 106.402 108.836 -2.434 0.068 0.516
C7 C10 #15 H101 1 1 5 0 111.722 110.549 1.173 0.019 0.636
C7 C10 #15 H102 1 1 5 0 110.784 110.549 0.235 0.001 0.636
C7 C10 #15 H103 1 1 5 0 111.958 110.549 1.409 0.027 0.636
H101 C10 #15 H102 5 1 5 0 107.052 108.836 -1.784 0.036 0.516
H101 C10 #15 H103 5 1 5 0 108.117 108.836 -0.719 0.006 0.516
H102 C10 #15 H103 5 1 5 0 106.958 108.836 -1.878 0.040 0.516
TOTAL ANGLE STRAIN ENERGY = 5.9320
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #2 C7 22 15 1 0 107.070 7.302 0.050 0.273 0.300
C7 S1 #2 C2 1 15 22 0 107.070 7.302 0.039 0.213 0.300
C5 O2 #3 C6 3 6 1 0 113.868 5.813 0.005 0.018 0.252
C6 O2 #3 C5 1 6 3 0 113.868 5.813 0.010 -0.023 -0.153
CL1 C1 #6 C2 12 22 22 0 120.458 2.487 0.045 0.141 0.500
C2 C1 #6 CL1 22 22 12 0 120.458 2.487 0.038 0.070 0.300
CL1 C1 #6 C3 12 22 22 0 113.972 -3.999 0.045 -0.226 0.500
C3 C1 #6 CL1 22 22 12 0 113.972 -3.999 0.014 -0.043 0.300
CL1 C1 #6 C5 12 22 3 0 114.234 -3.813 0.045 -0.216 0.500
C5 C1 #6 CL1 3 22 12 0 114.234 -3.813 0.028 -0.082 0.300
C2 C1 #6 C5 22 22 3 0 118.667 -0.585 0.038 -0.017 0.300
C5 C1 #6 C2 3 22 22 0 118.667 -0.585 0.028 -0.013 0.300
C3 C1 #6 C5 22 22 3 0 118.693 -0.559 0.014 -0.006 0.300
C5 C1 #6 C3 3 22 22 0 118.693 -0.559 0.028 -0.012 0.300
S1 C2 #7 C1 15 22 22 0 121.569 1.165 0.050 0.073 0.500
C1 C2 #7 S1 22 22 15 0 121.569 1.165 0.038 0.033 0.300
S1 C2 #7 C3 15 22 22 0 114.746 -5.658 0.050 -0.353 0.500
C3 C2 #7 S1 22 22 15 0 114.746 -5.658 0.025 -0.107 0.300
S1 C2 #7 C4 15 22 4 0 116.270 -4.185 0.050 -0.261 0.500
C4 C2 #7 S1 4 22 15 0 116.270 -4.185 0.024 -0.076 0.300
C1 C2 #7 C4 22 22 4 0 117.432 -1.458 0.038 -0.041 0.300
C4 C2 #7 C1 4 22 22 0 117.432 -1.458 0.024 -0.026 0.300
C3 C2 #7 C4 22 22 4 0 114.332 -4.558 0.025 -0.086 0.300
C4 C2 #7 C3 4 22 22 0 114.332 -4.558 0.024 -0.082 0.300
C1 C3 #8 H31 22 22 5 0 118.425 0.550 0.014 0.002 0.108
H31 C3 #8 C1 5 22 22 0 118.425 0.550 0.003 0.001 0.181
C1 C3 #8 H32 22 22 5 0 117.921 0.046 0.014 0.000 0.108
H32 C3 #8 C1 5 22 22 0 117.921 0.046 0.004 0.000 0.181
C2 C3 #8 H31 22 22 5 0 119.257 1.382 0.025 0.009 0.108
H31 C3 #8 C2 5 22 22 0 119.257 1.382 0.003 0.002 0.181
C2 C3 #8 H32 22 22 5 0 119.094 1.219 0.025 0.008 0.108
H32 C3 #8 C2 5 22 22 0 119.094 1.219 0.004 0.002 0.181
H31 C3 #8 H32 5 22 5 0 112.378 -2.560 0.003 -0.005 0.254
H32 C3 #8 H31 5 22 5 0 112.378 -2.560 0.004 -0.007 0.254
O2 C5 #10 O1 6 3 7 0 126.110 1.685 0.005 0.010 0.494
O1 C5 #10 O2 7 3 6 0 126.110 1.685 0.001 0.002 0.578
O2 C5 #10 C1 6 3 22 0 111.589 0.763 0.005 0.003 0.300
C1 C5 #10 O2 22 3 6 0 111.589 0.763 0.028 0.016 0.300
O1 C5 #10 C1 7 3 22 0 122.299 0.448 0.001 0.000 0.300
C1 C5 #10 O1 22 3 7 0 122.299 0.448 0.028 0.010 0.300
O2 C6 #11 H61 6 1 5 0 108.033 -0.544 0.010 -0.006 0.436
H61 C6 #11 O2 5 1 6 0 108.033 -0.544 0.000 0.000 0.013
O2 C6 #11 H62 6 1 5 0 110.473 1.896 0.010 0.021 0.436
H62 C6 #11 O2 5 1 6 0 110.473 1.896 0.001 0.000 0.013
O2 C6 #11 H63 6 1 5 0 110.480 1.903 0.010 0.021 0.436
H63 C6 #11 O2 5 1 6 0 110.480 1.903 0.002 0.000 0.013
H61 C6 #11 H62 5 1 5 0 108.495 -0.341 0.000 0.000 0.115
H62 C6 #11 H61 5 1 5 0 108.495 -0.341 0.001 0.000 0.115
H61 C6 #11 H63 5 1 5 0 108.468 -0.368 0.000 0.000 0.115
H63 C6 #11 H61 5 1 5 0 108.468 -0.368 0.002 0.000 0.115
H62 C6 #11 H63 5 1 5 0 110.805 1.969 0.001 0.001 0.115
H63 C6 #11 H62 5 1 5 0 110.805 1.969 0.002 0.001 0.115
S1 C7 #12 C8 15 1 1 0 109.669 2.272 0.039 0.048 0.217
C8 C7 #12 S1 1 1 15 0 109.669 2.272 0.026 0.021 0.139
S1 C7 #12 C9 15 1 1 0 113.328 5.931 0.039 0.125 0.217
C9 C7 #12 S1 1 1 15 0 113.328 5.931 0.024 0.049 0.139
S1 C7 #12 C10 15 1 1 0 105.921 -1.476 0.039 -0.031 0.217
C10 C7 #12 S1 1 1 15 0 105.921 -1.476 0.031 -0.016 0.139
C8 C7 #12 C9 1 1 1 0 110.428 0.820 0.026 0.011 0.206
C9 C7 #12 C8 1 1 1 0 110.428 0.820 0.024 0.010 0.206
C8 C7 #12 C10 1 1 1 0 108.645 -0.963 0.026 -0.013 0.206
C10 C7 #12 C8 1 1 1 0 108.645 -0.963 0.031 -0.016 0.206
C9 C7 #12 C10 1 1 1 0 108.656 -0.952 0.024 -0.012 0.206
C10 C7 #12 C9 1 1 1 0 108.656 -0.952 0.031 -0.015 0.206
C7 C8 #13 H81 1 1 5 0 111.844 1.295 0.026 0.019 0.227
H81 C8 #13 C7 5 1 1 0 111.844 1.295 0.003 0.001 0.070
C7 C8 #13 H82 1 1 5 0 110.595 0.046 0.026 0.001 0.227
H82 C8 #13 C7 5 1 1 0 110.595 0.046 0.004 0.000 0.070
C7 C8 #13 H83 1 1 5 0 112.334 1.785 0.026 0.026 0.227
H83 C8 #13 C7 5 1 1 0 112.334 1.785 0.000 0.000 0.070
H81 C8 #13 H82 5 1 5 0 107.036 -1.800 0.003 -0.002 0.115
H82 C8 #13 H81 5 1 5 0 107.036 -1.800 0.004 -0.002 0.115
H81 C8 #13 H83 5 1 5 0 108.090 -0.746 0.003 -0.001 0.115
H83 C8 #13 H81 5 1 5 0 108.090 -0.746 0.000 0.000 0.115
H82 C8 #13 H83 5 1 5 0 106.660 -2.176 0.004 -0.002 0.115
H83 C8 #13 H82 5 1 5 0 106.660 -2.176 0.000 0.000 0.115
C7 C9 #14 H91 1 1 5 0 111.903 1.354 0.024 0.018 0.227
H91 C9 #14 C7 5 1 1 0 111.903 1.354 0.001 0.000 0.070
C7 C9 #14 H92 1 1 5 0 112.251 1.702 0.024 0.023 0.227
H92 C9 #14 C7 5 1 1 0 112.251 1.702 0.000 0.000 0.070
C7 C9 #14 H93 1 1 5 0 110.504 -0.045 0.024 -0.001 0.227
H93 C9 #14 C7 5 1 1 0 110.504 -0.045 0.004 0.000 0.070
H91 C9 #14 H92 5 1 5 0 108.671 -0.165 0.001 0.000 0.115
H92 C9 #14 H91 5 1 5 0 108.671 -0.165 0.000 0.000 0.115
H91 C9 #14 H93 5 1 5 0 106.817 -2.019 0.001 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 106.817 -2.019 0.004 -0.002 0.115
H92 C9 #14 H93 5 1 5 0 106.402 -2.434 0.000 0.000 0.115
H93 C9 #14 H92 5 1 5 0 106.402 -2.434 0.004 -0.003 0.115
C7 C10 #15 H101 1 1 5 0 111.722 1.173 0.031 0.021 0.227
H101 C10 #15 C7 5 1 1 0 111.722 1.173 0.004 0.001 0.070
C7 C10 #15 H102 1 1 5 0 110.784 0.235 0.031 0.004 0.227
H102 C10 #15 C7 5 1 1 0 110.784 0.235 0.004 0.000 0.070
C7 C10 #15 H103 1 1 5 0 111.958 1.409 0.031 0.025 0.227
H103 C10 #15 C7 5 1 1 0 111.958 1.409 0.004 0.001 0.070
H101 C10 #15 H102 5 1 5 0 107.052 -1.784 0.004 -0.002 0.115
H102 C10 #15 H101 5 1 5 0 107.052 -1.784 0.004 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 108.117 -0.719 0.004 -0.001 0.115
H103 C10 #15 H101 5 1 5 0 108.117 -0.719 0.004 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 106.958 -1.878 0.004 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 106.958 -1.878 0.004 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4769
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C5 O1 C1 #6 6 3 7 22 -0.439 0.001 0.130
O2 C5 C1 O1 #4 6 3 22 7 0.382 0.000 0.130
O1 C5 C1 O2 #3 7 3 22 6 -0.420 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0015
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #6 C2 #7 S1 12 22 22 15 0 -0.108 0.236 0.000 0.000 0.236
CL1 C1 #6 C2 #7 C3 12 22 22 22 0 101.792 0.186 0.000 0.000 0.236
CL1 C1 #6 C2 #7 C4 12 22 22 4 0 -154.826 0.088 0.000 0.000 0.236
CL1 C1 #6 C3 #8 C2 12 22 22 22 0 -112.562 0.227 0.000 0.000 0.236
CL1 C1 #6 C3 #8 H31 12 22 22 5 0 -3.050 0.234 0.000 0.000 0.236
CL1 C1 #6 C3 #8 H32 12 22 22 5 0 137.918 0.188 0.000 0.000 0.236
CL1 C1 #6 C5 #10 O2 12 22 3 6 0 78.965 0.000 0.000 0.000 0.000
CL1 C1 #6 C5 #10 O1 12 22 3 7 0 -101.486 0.697 0.000 0.400 0.400
S1 C2 #7 C1 #6 C3 15 22 22 22 0 -101.900 0.187 0.000 0.000 0.236
S1 C2 #7 C1 #6 C5 15 22 22 3 0 149.685 0.120 0.000 0.000 0.236
S1 C2 #7 C3 #8 C1 15 22 22 22 0 113.365 0.229 0.000 0.000 0.236
S1 C2 #7 C3 #8 H31 15 22 22 5 0 5.194 0.232 0.000 0.000 0.236
S1 C2 #7 C3 #8 H32 15 22 22 5 0 -139.010 0.182 0.000 0.000 0.236
S1 C7 #12 C8 #13 H81 15 1 1 5 0 -54.531 0.483 1.142 -0.644 0.367
S1 C7 #12 C8 #13 H82 15 1 1 5 0 -173.728 0.006 1.142 -0.644 0.367
S1 C7 #12 C8 #13 H83 15 1 1 5 0 67.228 0.257 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H91 15 1 1 5 0 56.634 0.439 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H92 15 1 1 5 0 -65.865 0.277 1.142 -0.644 0.367
S1 C7 #12 C9 #14 H93 15 1 1 5 0 175.533 0.003 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H101 15 1 1 5 0 -61.933 0.339 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H102 15 1 1 5 0 178.803 0.000 1.142 -0.644 0.367
S1 C7 #12 C10 #15 H103 15 1 1 5 0 59.502 0.383 1.142 -0.644 0.367
O2 C5 #10 C1 #6 C2 6 3 22 22 0 -72.636 0.000 0.000 0.000 0.000
O2 C5 #10 C1 #6 C3 6 3 22 22 0 -142.071 0.000 0.000 0.000 0.000
O1 C5 #10 O2 #3 C6 7 3 6 1 0 -0.682 -0.252 0.682 7.184 -0.935
O1 C5 #10 C1 #6 C2 7 3 22 22 0 106.912 0.721 0.000 0.400 0.400
O1 C5 #10 C1 #6 C3 7 3 22 22 0 37.478 0.272 0.000 0.400 0.400
C1 C2 #7 S1 #2 C7 22 22 15 1 0 -93.448 0.198 0.000 0.000 0.336
C1 C2 #7 C3 #8 H31 22 22 22 5 0 -108.171 0.214 0.000 0.000 0.236
C1 C2 #7 C3 #8 H32 22 22 22 5 0 107.625 0.212 0.000 0.000 0.236
C1 C3 #8 C2 #7 C4 22 22 22 4 0 -108.624 0.216 0.000 0.000 0.236
C1 C5 #10 O2 #3 C6 22 3 6 1 0 178.845 0.002 0.000 5.500 0.000
C2 S1 #2 C7 #12 C8 22 15 1 1 0 -86.571 0.164 0.000 0.000 0.400
C2 S1 #2 C7 #12 C9 22 15 1 1 0 37.332 0.125 0.000 0.000 0.400
C2 S1 #2 C7 #12 C10 22 15 1 1 0 156.362 0.135 0.000 0.000 0.400
C2 C1 #6 C3 #8 H31 22 22 22 5 0 109.513 0.219 0.000 0.000 0.236
C2 C1 #6 C3 #8 H32 22 22 22 5 0 -109.520 0.219 0.000 0.000 0.236
C2 C3 #8 C1 #6 C5 22 22 22 3 0 108.372 0.215 0.000 0.000 0.236
C3 C1 #6 C2 #7 C4 22 22 22 4 0 103.381 0.194 0.000 0.000 0.236
C3 C2 #7 S1 #2 C7 22 22 15 1 0 -161.280 0.074 0.000 0.000 0.336
C3 C2 #7 C1 #6 C5 22 22 22 3 0 -108.414 0.215 0.000 0.000 0.236
C4 C2 #7 S1 #2 C7 4 22 15 1 0 61.546 0.001 0.000 0.000 0.336
C4 C2 #7 C1 #6 C5 4 22 22 3 0 -5.033 0.232 0.000 0.000 0.236
C4 C2 #7 C3 #8 H31 4 22 22 5 0 143.205 0.159 0.000 0.000 0.236
C4 C2 #7 C3 #8 H32 4 22 22 5 0 -0.999 0.236 0.000 0.000 0.236
C5 O2 #3 C6 #11 H61 3 6 1 5 0 -179.607 0.000 0.572 0.000 -0.304
C5 O2 #3 C6 #11 H62 3 6 1 5 0 61.862 0.420 0.572 0.000 -0.304
C5 O2 #3 C6 #11 H63 3 6 1 5 0 -61.105 0.424 0.572 0.000 -0.304
C5 C1 #6 C3 #8 H31 3 22 22 5 0 -142.115 0.165 0.000 0.000 0.236
C5 C1 #6 C3 #8 H32 3 22 22 5 0 -1.148 0.236 0.000 0.000 0.236
C8 C7 #12 C9 #14 H91 1 1 1 5 0 -179.877 0.000 0.639 -0.630 0.264
C8 C7 #12 C9 #14 H92 1 1 1 5 0 57.623 0.042 0.639 -0.630 0.264
C8 C7 #12 C9 #14 H93 1 1 1 5 0 -60.979 -0.007 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H101 1 1 1 5 0 -179.685 0.000 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H102 1 1 1 5 0 61.051 -0.008 0.639 -0.630 0.264
C8 C7 #12 C10 #15 H103 1 1 1 5 0 -58.250 0.033 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H81 1 1 1 5 0 179.886 0.000 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H82 1 1 1 5 0 60.689 -0.003 0.639 -0.630 0.264
C9 C7 #12 C8 #13 H83 1 1 1 5 0 -58.356 0.031 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H101 1 1 1 5 0 60.136 0.005 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H102 1 1 1 5 0 -59.128 0.019 0.639 -0.630 0.264
C9 C7 #12 C10 #15 H103 1 1 1 5 0 -178.429 0.000 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H81 1 1 1 5 0 60.813 -0.005 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H82 1 1 1 5 0 -58.384 0.031 0.639 -0.630 0.264
C10 C7 #12 C8 #13 H83 1 1 1 5 0 -177.429 0.000 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H91 1 1 1 5 0 -60.811 -0.005 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H92 1 1 1 5 0 176.690 0.000 0.639 -0.630 0.264
C10 C7 #12 C9 #14 H93 1 1 1 5 0 58.088 0.035 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 10.1777
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
21.130 16.684 48.732 -32.048 -0.890 5.337
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #2 CL1 #1 3.377 1.709 4.041 -2.332 6.129 4.240 0.266
O2 #3 CL1 #1 3.308 0.167 0.894 -0.727 7.249 3.866 0.132
O2 #3 S1 #2 4.498 -0.088 0.030 -0.118 11.647 4.057 0.117
O1 #4 CL1 #1 3.569 -0.090 0.328 -0.418 8.917 3.845 0.128
N1 #5 S1 #2 3.767 -0.046 0.453 -0.499 13.488 4.162 0.130
N1 #5 O2 #3 3.640 -0.069 0.101 -0.170 21.558 3.742 0.071
N1 #5 O1 #4 4.116 -0.053 0.019 -0.072 25.309 3.717 0.070
C1 #6 N1 #5 3.573 -0.028 0.235 -0.263 -8.705 3.938 0.070
C2 #7 O2 #3 3.140 0.214 0.677 -0.463 -8.260 3.799 0.067
C2 #7 O1 #4 3.466 -0.037 0.192 -0.230 -9.933 3.776 0.066
C3 #8 O2 #3 3.662 -0.064 0.107 -0.171 5.770 3.799 0.067
C3 #8 O1 #4 2.985 0.477 1.081 -0.604 9.356 3.776 0.066
C3 #8 N1 #5 3.516 -0.006 0.285 -0.292 7.781 3.938 0.070
C4 #9 CL1 #1 4.166 -0.136 0.119 -0.255 -6.071 4.122 0.137
C4 #9 O2 #3 3.189 0.264 0.741 -0.477 -19.930 3.909 0.064
C4 #9 O1 #4 3.635 -0.047 0.145 -0.192 -23.222 3.889 0.062
C5 #10 S1 #2 4.191 -0.130 0.132 -0.262 -15.686 4.198 0.129
C5 #10 N1 #5 3.575 -0.028 0.234 -0.262 -36.745 3.938 0.070
C5 #10 C4 #9 2.923 1.798 2.945 -1.147 27.266 4.073 0.067
C6 #11 CL1 #1 4.579 -0.090 0.025 -0.115 -4.566 4.017 0.136
C6 #11 O1 #4 2.678 1.870 3.038 -1.167 -14.573 3.747 0.067
C6 #11 N1 #5 4.328 -0.053 0.019 -0.072 -11.832 3.914 0.070
C6 #11 C1 #6 3.667 -0.046 0.179 -0.224 4.264 3.961 0.068
C6 #11 C2 #7 4.441 -0.049 0.015 -0.064 5.093 3.961 0.068
C6 #11 C4 #9 4.201 -0.064 0.042 -0.106 9.888 4.053 0.067
C7 #12 CL1 #1 4.160 -0.130 0.086 -0.216 -4.123 4.017 0.136
C7 #12 N1 #5 4.105 -0.064 0.038 -0.102 -10.241 3.914 0.070
C7 #12 C1 #6 3.853 -0.066 0.096 -0.162 3.336 3.961 0.068
C7 #12 C3 #8 4.287 -0.056 0.024 -0.081 -2.642 3.961 0.068
C7 #12 C4 #9 3.372 0.182 0.624 -0.442 7.567 4.053 0.067
C8 #13 N1 #5 3.805 -0.068 0.100 -0.168 0.000 3.914 0.070
C8 #13 C2 #7 3.603 -0.030 0.222 -0.251 0.000 3.961 0.068
C8 #13 C4 #9 3.467 0.084 0.453 -0.369 0.000 4.053 0.067
C9 #14 CL1 #1 3.766 -0.108 0.306 -0.414 0.000 4.017 0.136
C9 #14 O2 #3 3.580 -0.060 0.131 -0.191 0.000 3.771 0.068
C9 #14 N1 #5 4.194 -0.060 0.029 -0.089 0.000 3.914 0.070
C9 #14 C1 #6 3.570 -0.019 0.248 -0.267 0.000 3.961 0.068
C9 #14 C2 #7 3.146 0.456 1.061 -0.605 0.000 3.961 0.068
C9 #14 C3 #8 4.503 -0.046 0.013 -0.058 0.000 3.961 0.068
C9 #14 C4 #9 3.531 0.038 0.366 -0.328 0.000 4.053 0.067
C9 #14 C5 #10 4.169 -0.062 0.035 -0.097 0.000 3.961 0.068
C10 #15 CL1 #1 4.769 -0.074 0.014 -0.088 0.000 4.017 0.136
C10 #15 C2 #7 4.177 -0.062 0.034 -0.096 0.000 3.961 0.068
H61 #16 C5 #10 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027
H62 #17 O1 #4 2.677 0.149 0.420 -0.271 0.000 3.280 0.036
H62 #17 C5 #10 2.640 0.634 1.066 -0.432 0.000 3.633 0.027
H63 #18 O1 #4 2.675 0.152 0.424 -0.272 0.000 3.280 0.036
H63 #18 C5 #10 2.635 0.650 1.088 -0.438 0.000 3.633 0.027
H81 #19 S1 #2 2.927 0.758 1.357 -0.599 0.000 3.929 0.044
H81 #19 C4 #9 3.917 -0.024 0.015 -0.039 0.000 3.763 0.025
H81 #19 C9 #14 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H81 #19 C10 #15 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H82 #20 S1 #2 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044
H82 #20 C9 #14 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H82 #20 C10 #15 2.726 0.384 0.724 -0.340 0.000 3.599 0.028
H83 #21 S1 #2 3.047 0.436 0.899 -0.463 0.000 3.929 0.044
H83 #21 N1 #5 2.866 0.161 0.405 -0.244 0.000 3.563 0.030
H83 #21 C2 #7 3.332 -0.015 0.081 -0.097 0.000 3.633 0.027
H83 #21 C4 #9 2.781 0.473 0.828 -0.355 0.000 3.763 0.025
H83 #21 C9 #14 2.780 0.290 0.589 -0.299 0.000 3.599 0.028
H83 #21 C10 #15 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #22 CL1 #1 3.001 0.260 0.679 -0.419 0.000 3.713 0.053
H91 #22 S1 #2 3.022 0.490 0.977 -0.487 0.000 3.929 0.044
H91 #22 O2 #3 3.451 -0.033 0.022 -0.055 0.000 3.325 0.035
H91 #22 C1 #6 3.287 -0.010 0.096 -0.105 0.000 3.633 0.027
H91 #22 C2 #7 3.289 -0.010 0.095 -0.105 0.000 3.633 0.027
H91 #22 C4 #9 4.014 -0.022 0.011 -0.033 0.000 3.763 0.025
H91 #22 C8 #13 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H91 #22 C10 #15 2.762 0.319 0.631 -0.312 0.000 3.599 0.028
H92 #23 CL1 #1 3.834 -0.050 0.035 -0.085 0.000 3.713 0.053
H92 #23 S1 #2 3.106 0.323 0.732 -0.409 0.000 3.929 0.044
H92 #23 O2 #3 2.753 0.107 0.348 -0.241 0.000 3.325 0.035
H92 #23 N1 #5 3.380 -0.026 0.058 -0.084 0.000 3.563 0.030
H92 #23 C1 #6 3.202 0.006 0.131 -0.125 0.000 3.633 0.027
H92 #23 C2 #7 2.822 0.262 0.544 -0.282 0.000 3.633 0.027
H92 #23 C4 #9 2.865 0.318 0.611 -0.293 0.000 3.763 0.025
H92 #23 C5 #10 3.480 -0.025 0.047 -0.073 0.000 3.633 0.027
H92 #23 C6 #11 3.834 -0.025 0.012 -0.037 0.000 3.599 0.028
H92 #23 C8 #13 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H92 #23 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H92 #23 H82 #20 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022
H92 #23 H83 #21 2.587 0.013 0.119 -0.106 0.000 2.970 0.022
H93 #24 S1 #2 3.793 -0.042 0.070 -0.112 0.000 3.929 0.044
H93 #24 C8 #13 2.774 0.299 0.603 -0.303 0.000 3.599 0.028
H93 #24 C10 #15 2.720 0.395 0.740 -0.344 0.000 3.599 0.028
H93 #24 H82 #20 2.579 0.015 0.123 -0.108 0.000 2.970 0.022
H93 #24 H83 #21 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022
H101 #25 S1 #2 2.913 0.803 1.419 -0.617 0.000 3.929 0.044
H101 #25 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H101 #25 C9 #14 2.757 0.328 0.643 -0.316 0.000 3.599 0.028
H101 #25 H91 #22 2.571 0.017 0.127 -0.110 0.000 2.970 0.022
H101 #25 H93 #24 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H102 #26 S1 #2 3.709 -0.037 0.092 -0.130 0.000 3.929 0.044
H102 #26 C8 #13 2.752 0.337 0.656 -0.320 0.000 3.599 0.028
H102 #26 C9 #14 2.735 0.367 0.700 -0.333 0.000 3.599 0.028
H102 #26 H81 #19 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H102 #26 H82 #20 2.523 0.034 0.159 -0.125 0.000 2.970 0.022
H102 #26 H91 #22 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H102 #26 H93 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H103 #27 S1 #2 2.894 0.873 1.517 -0.644 0.000 3.929 0.044
H103 #27 C8 #13 2.747 0.345 0.669 -0.324 0.000 3.599 0.028
H103 #27 C9 #14 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H103 #27 H81 #19 2.560 0.021 0.134 -0.114 0.000 2.970 0.022
H103 #27 H82 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H31 #28 CL1 #1 2.844 0.615 1.206 -0.592 -1.956 3.713 0.053
H31 #28 S1 #2 2.879 0.933 1.599 -0.666 -3.155 3.929 0.044
H31 #28 C4 #9 3.417 -0.010 0.084 -0.094 3.248 3.763 0.025
H31 #28 C5 #10 3.485 -0.025 0.047 -0.072 5.073 3.633 0.027
H32 #29 CL1 #1 3.677 -0.052 0.060 -0.112 -1.519 3.713 0.053
H32 #29 S1 #2 3.692 -0.036 0.097 -0.134 -2.469 3.929 0.044
H32 #29 O1 #4 2.748 0.084 0.313 -0.229 -6.766 3.280 0.036
H32 #29 N1 #5 3.427 -0.028 0.049 -0.077 -5.320 3.563 0.030
H32 #29 C4 #9 2.676 0.746 1.200 -0.454 4.131 3.763 0.025
H32 #29 C5 #10 2.761 0.358 0.683 -0.325 6.379 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2- 981051408
New Structure Name/Conformational Index: CURZIY
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 OR O2 #3 O2S O3 #4 O2S
C1 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR3R
C6 #9 CR3R C7 #10 CR C9 #11 CR C8 #12 CR
H1 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC
H912 #21 HC H93 #22 HC H81 #23 HC H82 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32
C1 #5 1 C3 #6 1 C4 #7 1 C5 #8 22
C6 #9 22 C7 #10 1 C9 #11 1 C8 #12 1
H1 #13 5 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5 H71 #18 5 H72 #19 5 H91 #20 5
H912 #21 5 H93 #22 5 H81 #23 5 H82 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
C1 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000
H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000
H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 O1 #2 -0.296 O2 #3 -0.650 O3 #4 -0.650
C1 #5 0.200 C3 #6 0.105 C4 #7 0.095 C5 #8 -0.047
C6 #9 -0.047 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000
H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.100
H6 #17 0.100 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000
H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.43649
Bond Stretching 3.50299
Angle Bending 25.12381
Out-of-Plane Bending 0.00000
Stretch-Bend -1.98820
Bond Torsion
Rotatable Bonds -3.91400
Ring Bonds 1.61934
Total Torsion -2.29466
Nonbonded
vdW Repulsion 36.20547
vdW Attraction -23.45434
Net vdW 12.75113
Electrostatic 2.34142
RMS gradient = 2.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 O3 #4 18 32 0 1.449 1.450 -0.001 0.000 10.748
S1 #1 C1 #5 18 1 0 1.816 1.772 0.044 0.416 3.258
S1 #1 C3 #6 18 1 0 1.818 1.772 0.046 0.459 3.258
O1 #2 C5 #8 6 22 0 1.432 1.433 -0.001 0.000 4.556
O1 #2 C6 #9 6 22 0 1.434 1.433 0.001 0.000 4.556
C1 #5 C6 #9 1 22 0 1.512 1.482 0.030 0.262 4.286
C1 #5 C7 #10 1 1 0 1.543 1.508 0.035 0.346 4.258
C1 #5 H1 #13 1 5 0 1.088 1.093 -0.005 0.008 4.766
C3 #6 C4 #7 1 1 0 1.558 1.508 0.050 0.705 4.258
C3 #6 C8 #12 1 1 0 1.526 1.508 0.018 0.092 4.258
C3 #6 H3 #14 1 5 0 1.097 1.093 0.004 0.007 4.766
C4 #7 C5 #8 1 22 0 1.522 1.482 0.040 0.465 4.286
C4 #7 C7 #10 1 1 0 1.556 1.508 0.048 0.639 4.258
C4 #7 H4 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 C6 #9 22 22 0 1.493 1.499 -0.006 0.010 3.969
C5 #8 H5 #16 22 5 0 1.077 1.082 -0.005 0.008 5.191
C6 #9 H6 #17 22 5 0 1.078 1.082 -0.004 0.005 5.191
C7 #10 H71 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #10 H72 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #11 C8 #12 1 1 0 1.523 1.508 0.015 0.069 4.258
C9 #11 H91 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H912 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H93 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H81 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #12 H82 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.5030
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 121.286 120.924 0.362 0.004 1.569
O2 S1 #1 C1 32 18 1 0 110.216 107.066 3.150 0.308 1.446
O2 S1 #1 C3 32 18 1 0 110.781 107.066 3.715 0.426 1.446
O3 S1 #1 C1 32 18 1 0 108.606 107.066 1.540 0.074 1.446
O3 S1 #1 C3 32 18 1 0 108.529 107.066 1.463 0.067 1.446
C1 S1 #1 C3 1 18 1 0 93.976 101.166 -7.190 1.464 1.230
C5 O1 #2 C6 22 6 22 3 62.794 58.680 4.114 0.087 0.242
S1 C1 #5 C6 18 1 22 0 102.494 101.125 1.369 0.052 1.283
S1 C1 #5 C7 18 1 1 0 101.575 109.315 -7.740 1.513 1.093
S1 C1 #5 H1 18 1 5 0 112.810 106.855 5.955 0.494 0.663
C6 C1 #5 C7 22 1 1 0 103.369 110.125 -6.756 1.049 1.001
C6 C1 #5 H1 22 1 5 0 117.024 110.380 6.644 0.570 0.618
C7 C1 #5 H1 1 1 5 0 117.413 110.549 6.864 0.625 0.636
S1 C3 #6 C4 18 1 1 0 102.352 109.315 -6.963 1.218 1.093
S1 C3 #6 C8 18 1 1 0 114.095 109.315 4.780 0.529 1.093
S1 C3 #6 H3 18 1 5 0 106.278 106.855 -0.577 0.005 0.663
C4 C3 #6 C8 1 1 1 0 115.017 109.608 5.409 0.525 0.851
C4 C3 #6 H3 1 1 5 0 108.379 110.549 -2.170 0.067 0.636
C8 C3 #6 H3 1 1 5 0 110.093 110.549 -0.456 0.003 0.636
C3 C4 #7 C5 1 1 22 0 110.153 110.125 0.028 0.000 1.001
C3 C4 #7 C7 1 1 1 0 102.984 109.608 -6.624 0.856 0.851
C3 C4 #7 H4 1 1 5 0 113.307 110.549 2.758 0.104 0.636
C5 C4 #7 C7 22 1 1 0 102.665 110.125 -7.460 1.285 1.001
C5 C4 #7 H4 22 1 5 0 113.148 110.380 2.768 0.102 0.618
C7 C4 #7 H4 1 1 5 0 113.643 110.549 3.094 0.131 0.636
O1 C5 #8 C4 6 22 1 0 117.356 113.545 3.811 0.365 1.179
O1 C5 #8 C6 6 22 22 3 58.660 60.711 -2.051 0.019 0.205
O1 C5 #8 H5 6 22 5 0 119.748 117.836 1.912 0.054 0.683
C4 C5 #8 C6 1 22 22 0 105.204 118.246 -13.042 3.543 0.871
C4 C5 #8 H5 1 22 5 0 118.686 111.788 6.898 0.600 0.604
C6 C5 #8 H5 22 22 5 0 122.064 117.875 4.189 0.218 0.583
O1 C6 #9 C1 6 22 1 0 116.786 113.545 3.241 0.265 1.179
O1 C6 #9 C5 6 22 22 3 58.546 60.711 -2.165 0.021 0.205
O1 C6 #9 H6 6 22 5 0 120.141 117.836 2.305 0.078 0.683
C1 C6 #9 C5 1 22 22 0 105.812 118.246 -12.434 3.208 0.871
C1 C6 #9 H6 1 22 5 0 118.547 111.788 6.759 0.576 0.604
C5 C6 #9 H6 22 22 5 0 122.076 117.875 4.201 0.219 0.583
C1 C7 #10 C4 1 1 1 0 96.108 109.608 -13.500 3.721 0.851
C1 C7 #10 H71 1 1 5 0 113.649 110.549 3.100 0.131 0.636
C1 C7 #10 H72 1 1 5 0 112.356 110.549 1.807 0.045 0.636
C4 C7 #10 H71 1 1 5 0 112.937 110.549 2.388 0.078 0.636
C4 C7 #10 H72 1 1 5 0 112.389 110.549 1.840 0.047 0.636
H71 C7 #10 H72 5 1 5 0 109.020 108.836 0.184 0.000 0.516
C8 C9 #11 H91 1 1 5 0 110.072 110.549 -0.477 0.003 0.636
C8 C9 #11 H912 1 1 5 0 110.959 110.549 0.410 0.002 0.636
C8 C9 #11 H93 1 1 5 0 111.616 110.549 1.067 0.016 0.636
H91 C9 #11 H912 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H91 C9 #11 H93 5 1 5 0 107.853 108.836 -0.983 0.011 0.516
H912 C9 #11 H93 5 1 5 0 108.282 108.836 -0.554 0.003 0.516
C3 C8 #12 C9 1 1 1 0 112.205 109.608 2.597 0.124 0.851
C3 C8 #12 H81 1 1 5 0 109.101 110.549 -1.448 0.030 0.636
C3 C8 #12 H82 1 1 5 0 111.467 110.549 0.918 0.012 0.636
C9 C8 #12 H81 1 1 5 0 108.240 110.549 -2.309 0.076 0.636
C9 C8 #12 H82 1 1 5 0 108.642 110.549 -1.907 0.051 0.636
H81 C8 #12 H82 5 1 5 0 107.003 108.836 -1.833 0.039 0.516
TOTAL ANGLE STRAIN ENERGY = 25.1238
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 121.286 0.362 -0.001 -0.001 0.404
O3 S1 #1 O2 32 18 32 0 121.286 0.362 -0.001 0.000 0.404
O2 S1 #1 C1 32 18 1 0 110.216 3.150 -0.001 -0.004 0.390
C1 S1 #1 O2 1 18 32 0 110.216 3.150 0.044 -0.032 -0.091
O2 S1 #1 C3 32 18 1 0 110.781 3.715 -0.001 -0.005 0.390
C3 S1 #1 O2 1 18 32 0 110.781 3.715 0.046 -0.039 -0.091
O3 S1 #1 C1 32 18 1 0 108.606 1.540 -0.001 -0.001 0.390
C1 S1 #1 O3 1 18 32 0 108.606 1.540 0.044 -0.015 -0.091
O3 S1 #1 C3 32 18 1 0 108.529 1.463 -0.001 -0.001 0.390
C3 S1 #1 O3 1 18 32 0 108.529 1.463 0.046 -0.015 -0.091
C1 S1 #1 C3 1 18 1 0 93.976 -7.190 0.044 -0.018 0.023
C3 S1 #1 C1 1 18 1 0 93.976 -7.190 0.046 -0.019 0.023
C5 O1 #2 C6 22 6 22 5 62.794 4.114 -0.001 -0.002 0.300
C6 O1 #2 C5 22 6 22 5 62.794 4.114 0.001 0.003 0.300
S1 C1 #5 C6 18 1 22 0 102.494 1.369 0.044 0.076 0.500
C6 C1 #5 S1 22 1 18 0 102.494 1.369 0.030 0.031 0.300
S1 C1 #5 C7 18 1 1 0 101.575 -7.740 0.044 -0.428 0.500
C7 C1 #5 S1 1 1 18 0 101.575 -7.740 0.035 -0.203 0.300
S1 C1 #5 H1 18 1 5 0 112.810 5.955 0.044 0.144 0.218
H1 C1 #5 S1 5 1 18 0 112.810 5.955 -0.005 -0.008 0.121
C6 C1 #5 C7 22 1 1 0 103.369 -6.756 0.030 -0.153 0.300
C7 C1 #5 C6 1 1 22 0 103.369 -6.756 0.035 -0.177 0.300
C6 C1 #5 H1 22 1 5 0 117.024 6.644 0.030 0.134 0.267
H1 C1 #5 C6 5 1 22 0 117.024 6.644 -0.005 -0.004 0.055
C7 C1 #5 H1 1 1 5 0 117.413 6.864 0.035 0.136 0.227
H1 C1 #5 C7 5 1 1 0 117.413 6.864 -0.005 -0.006 0.070
S1 C3 #6 C4 18 1 1 0 102.352 -6.963 0.046 -0.405 0.500
C4 C3 #6 S1 1 1 18 0 102.352 -6.963 0.050 -0.264 0.300
S1 C3 #6 C8 18 1 1 0 114.095 4.780 0.046 0.278 0.500
C8 C3 #6 S1 1 1 18 0 114.095 4.780 0.018 0.063 0.300
S1 C3 #6 H3 18 1 5 0 106.278 -0.577 0.046 -0.015 0.218
H3 C3 #6 S1 5 1 18 0 106.278 -0.577 0.004 -0.001 0.121
C4 C3 #6 C8 1 1 1 0 115.017 5.409 0.050 0.141 0.206
C8 C3 #6 C4 1 1 1 0 115.017 5.409 0.018 0.049 0.206
C4 C3 #6 H3 1 1 5 0 108.379 -2.170 0.050 -0.062 0.227
H3 C3 #6 C4 5 1 1 0 108.379 -2.170 0.004 -0.002 0.070
C8 C3 #6 H3 1 1 5 0 110.093 -0.456 0.018 -0.005 0.227
H3 C3 #6 C8 5 1 1 0 110.093 -0.456 0.004 0.000 0.070
C3 C4 #7 C5 1 1 22 0 110.153 0.028 0.050 0.001 0.300
C5 C4 #7 C3 22 1 1 0 110.153 0.028 0.040 0.001 0.300
C3 C4 #7 C7 1 1 1 0 102.984 -6.624 0.050 -0.173 0.206
C7 C4 #7 C3 1 1 1 0 102.984 -6.624 0.048 -0.164 0.206
C3 C4 #7 H4 1 1 5 0 113.307 2.758 0.050 0.079 0.227
H4 C4 #7 C3 5 1 1 0 113.307 2.758 0.000 0.000 0.070
C5 C4 #7 C7 22 1 1 0 102.665 -7.460 0.040 -0.227 0.300
C7 C4 #7 C5 1 1 22 0 102.665 -7.460 0.048 -0.269 0.300
C5 C4 #7 H4 22 1 5 0 113.148 2.768 0.040 0.075 0.267
H4 C4 #7 C5 5 1 22 0 113.148 2.768 0.000 0.000 0.055
C7 C4 #7 H4 1 1 5 0 113.643 3.094 0.048 0.084 0.227
H4 C4 #7 C7 5 1 1 0 113.643 3.094 0.000 0.000 0.070
O1 C5 #8 C4 6 22 1 0 117.356 3.811 -0.001 -0.002 0.300
C4 C5 #8 O1 1 22 6 0 117.356 3.811 0.040 0.116 0.300
O1 C5 #8 C6 6 22 22 5 58.660 -2.051 -0.001 0.001 0.300
C6 C5 #8 O1 22 22 6 5 58.660 -2.051 -0.006 0.009 0.300
O1 C5 #8 H5 6 22 5 0 119.748 1.912 -0.001 -0.001 0.300
H5 C5 #8 O1 5 22 6 0 119.748 1.912 -0.005 -0.002 0.100
C4 C5 #8 C6 1 22 22 0 105.204 -13.042 0.040 -0.264 0.199
C6 C5 #8 C4 22 22 1 0 105.204 -13.042 -0.006 0.007 0.039
C4 C5 #8 H5 1 22 5 0 118.686 6.898 0.040 0.047 0.067
H5 C5 #8 C4 5 22 1 0 118.686 6.898 -0.005 -0.014 0.174
C6 C5 #8 H5 22 22 5 0 122.064 4.189 -0.006 -0.007 0.108
H5 C5 #8 C6 5 22 22 0 122.064 4.189 -0.005 -0.009 0.181
O1 C6 #9 C1 6 22 1 0 116.786 3.241 0.001 0.002 0.300
C1 C6 #9 O1 1 22 6 0 116.786 3.241 0.030 0.073 0.300
O1 C6 #9 C5 6 22 22 5 58.546 -2.165 0.001 -0.002 0.300
C5 C6 #9 O1 22 22 6 5 58.546 -2.165 -0.006 0.009 0.300
O1 C6 #9 H6 6 22 5 0 120.141 2.305 0.001 0.002 0.300
H6 C6 #9 O1 5 22 6 0 120.141 2.305 -0.004 -0.002 0.100
C1 C6 #9 C5 1 22 22 0 105.812 -12.434 0.030 -0.187 0.199
C5 C6 #9 C1 22 22 1 0 105.812 -12.434 -0.006 0.007 0.039
C1 C6 #9 H6 1 22 5 0 118.547 6.759 0.030 0.034 0.067
H6 C6 #9 C1 5 22 1 0 118.547 6.759 -0.004 -0.011 0.174
C5 C6 #9 H6 22 22 5 0 122.076 4.201 -0.006 -0.007 0.108
H6 C6 #9 C5 5 22 22 0 122.076 4.201 -0.004 -0.007 0.181
C1 C7 #10 C4 1 1 1 0 96.108 -13.500 0.035 -0.243 0.206
C4 C7 #10 C1 1 1 1 0 96.108 -13.500 0.048 -0.334 0.206
C1 C7 #10 H71 1 1 5 0 113.649 3.100 0.035 0.061 0.227
H71 C7 #10 C1 5 1 1 0 113.649 3.100 0.002 0.001 0.070
C1 C7 #10 H72 1 1 5 0 112.356 1.807 0.035 0.036 0.227
H72 C7 #10 C1 5 1 1 0 112.356 1.807 0.002 0.001 0.070
C4 C7 #10 H71 1 1 5 0 112.937 2.388 0.048 0.065 0.227
H71 C7 #10 C4 5 1 1 0 112.937 2.388 0.002 0.001 0.070
C4 C7 #10 H72 1 1 5 0 112.389 1.840 0.048 0.050 0.227
H72 C7 #10 C4 5 1 1 0 112.389 1.840 0.002 0.001 0.070
H71 C7 #10 H72 5 1 5 0 109.020 0.184 0.002 0.000 0.115
H72 C7 #10 H71 5 1 5 0 109.020 0.184 0.002 0.000 0.115
C8 C9 #11 H91 1 1 5 0 110.072 -0.477 0.015 -0.004 0.227
H91 C9 #11 C8 5 1 1 0 110.072 -0.477 0.002 0.000 0.070
C8 C9 #11 H912 1 1 5 0 110.959 0.410 0.015 0.004 0.227
H912 C9 #11 C8 5 1 1 0 110.959 0.410 0.002 0.000 0.070
C8 C9 #11 H93 1 1 5 0 111.616 1.067 0.015 0.009 0.227
H93 C9 #11 C8 5 1 1 0 111.616 1.067 0.001 0.000 0.070
H91 C9 #11 H912 5 1 5 0 107.929 -0.907 0.002 0.000 0.115
H912 C9 #11 H91 5 1 5 0 107.929 -0.907 0.002 0.000 0.115
H91 C9 #11 H93 5 1 5 0 107.853 -0.983 0.002 0.000 0.115
H93 C9 #11 H91 5 1 5 0 107.853 -0.983 0.001 0.000 0.115
H912 C9 #11 H93 5 1 5 0 108.282 -0.554 0.002 0.000 0.115
H93 C9 #11 H912 5 1 5 0 108.282 -0.554 0.001 0.000 0.115
C3 C8 #12 C9 1 1 1 0 112.205 2.597 0.018 0.024 0.206
C9 C8 #12 C3 1 1 1 0 112.205 2.597 0.015 0.020 0.206
C3 C8 #12 H81 1 1 5 0 109.101 -1.448 0.018 -0.015 0.227
H81 C8 #12 C3 5 1 1 0 109.101 -1.448 0.003 -0.001 0.070
C3 C8 #12 H82 1 1 5 0 111.467 0.918 0.018 0.009 0.227
H82 C8 #12 C3 5 1 1 0 111.467 0.918 0.002 0.000 0.070
C9 C8 #12 H81 1 1 5 0 108.240 -2.309 0.015 -0.020 0.227
H81 C8 #12 C9 5 1 1 0 108.240 -2.309 0.003 -0.001 0.070
C9 C8 #12 H82 1 1 5 0 108.642 -1.907 0.015 -0.017 0.227
H82 C8 #12 C9 5 1 1 0 108.642 -1.907 0.002 -0.001 0.070
H81 C8 #12 H82 5 1 5 0 107.003 -1.833 0.003 -0.002 0.115
H82 C8 #12 H81 5 1 5 0 107.003 -1.833 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.9882
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #5 C6 #9 O1 18 1 22 6 0 137.180 0.191 0.000 0.000 0.236
S1 C1 #5 C6 #9 C5 18 1 22 22 0 74.862 0.034 0.000 0.000 0.236
S1 C1 #5 C6 #9 H6 18 1 22 5 0 -66.618 0.007 0.000 0.000 0.236
S1 C1 #5 C7 #10 C4 18 1 1 1 5 -58.118 -0.420 0.200 -0.800 1.500
S1 C1 #5 C7 #10 H71 18 1 1 5 0 60.223 0.000 0.000 0.000 0.300
S1 C1 #5 C7 #10 H72 18 1 1 5 0 -175.390 0.004 0.000 0.000 0.300
S1 C3 #6 C4 #7 C5 18 1 1 22 0 65.739 0.007 0.000 0.000 0.300
S1 C3 #6 C4 #7 C7 18 1 1 1 5 -43.185 0.071 0.200 -0.800 1.500
S1 C3 #6 C4 #7 H4 18 1 1 5 0 -166.378 0.037 0.000 0.000 0.300
S1 C3 #6 C8 #12 C9 18 1 1 1 0 72.225 0.030 0.000 0.000 0.300
S1 C3 #6 C8 #12 H81 18 1 1 5 0 -167.833 0.029 0.000 0.000 0.300
S1 C3 #6 C8 #12 H82 18 1 1 5 0 -49.882 0.021 0.000 0.000 0.300
O1 C5 #8 C4 #7 C3 6 22 1 1 0 -139.625 0.179 0.000 0.000 0.236
O1 C5 #8 C4 #7 C7 6 22 1 1 0 -30.491 0.115 0.000 0.000 0.236
O1 C5 #8 C4 #7 H4 6 22 1 5 0 92.404 0.133 0.000 0.000 0.236
O1 C5 #8 C6 #9 C1 6 22 22 1 0 112.076 0.226 0.000 0.000 0.236
O1 C5 #8 C6 #9 H6 6 22 22 5 0 -108.138 0.214 0.000 0.000 0.236
O1 C6 #9 C1 #5 C7 6 22 1 1 0 31.878 0.106 0.000 0.000 0.236
O1 C6 #9 C1 #5 H1 6 22 1 5 0 -98.848 0.171 0.000 0.000 0.236
O1 C6 #9 C5 #8 C4 6 22 22 1 0 -113.081 0.228 0.000 0.000 0.236
O1 C6 #9 C5 #8 H5 6 22 22 5 0 107.701 0.212 0.000 0.000 0.236
O2 S1 #1 C1 #5 C6 32 18 1 22 0 38.063 0.030 0.000 0.000 0.100
O2 S1 #1 C1 #5 C7 32 18 1 1 0 144.749 0.064 0.000 0.000 0.100
O2 S1 #1 C1 #5 H1 32 18 1 5 0 -88.669 0.765 0.000 0.585 0.388
O2 S1 #1 C3 #6 C4 32 18 1 1 0 -106.433 0.088 0.000 0.000 0.100
O2 S1 #1 C3 #6 C8 32 18 1 1 0 18.467 0.078 0.000 0.000 0.100
O2 S1 #1 C3 #6 H3 32 18 1 5 0 139.976 0.533 0.000 0.585 0.388
O3 S1 #1 C1 #5 C6 32 18 1 22 0 173.126 0.003 0.000 0.000 0.100
O3 S1 #1 C1 #5 C7 32 18 1 1 0 -80.187 0.025 0.000 0.000 0.100
O3 S1 #1 C1 #5 H1 32 18 1 5 0 46.395 0.354 0.000 0.585 0.388
O3 S1 #1 C3 #6 C4 32 18 1 1 0 118.087 0.100 0.000 0.000 0.100
O3 S1 #1 C3 #6 C8 32 18 1 1 0 -117.013 0.099 0.000 0.000 0.100
O3 S1 #1 C3 #6 H3 32 18 1 5 0 4.496 0.386 0.000 0.585 0.388
C1 S1 #1 C3 #6 C4 1 18 1 1 5 6.950 0.108 0.000 0.000 0.112
C1 S1 #1 C3 #6 C8 1 18 1 1 0 131.850 0.091 0.000 0.000 0.100
C1 S1 #1 C3 #6 H3 1 18 1 5 0 -106.641 0.000 0.000 0.000 0.000
C1 C6 #9 O1 #2 C5 1 22 6 22 0 -92.810 0.124 0.000 0.000 0.217
C1 C6 #9 C5 #8 C4 1 22 22 1 5 -1.005 0.236 0.000 0.000 0.236
C1 C6 #9 C5 #8 H5 1 22 22 5 0 -140.223 0.176 0.000 0.000 0.236
C1 C7 #10 C4 #7 C3 1 1 1 1 5 66.165 -0.328 0.144 -0.547 1.126
C1 C7 #10 C4 #7 C5 1 1 1 22 5 -48.305 -0.143 0.200 -0.800 1.500
C1 C7 #10 C4 #7 H4 1 1 1 5 0 -170.866 0.003 0.639 -0.630 0.264
C3 S1 #1 C1 #5 C6 1 18 1 22 0 -75.803 0.016 0.000 0.000 0.100
C3 S1 #1 C1 #5 C7 1 18 1 1 5 30.884 0.053 0.000 0.000 0.112
C3 S1 #1 C1 #5 H1 1 18 1 5 0 157.466 0.000 0.000 0.000 0.000
C3 C4 #7 C5 #8 C6 1 1 22 22 0 -77.416 0.046 0.000 0.000 0.236
C3 C4 #7 C5 #8 H5 1 1 22 5 0 63.460 0.002 0.000 0.000 0.236
C3 C4 #7 C7 #10 H71 1 1 1 5 0 -52.738 0.123 0.639 -0.630 0.264
C3 C4 #7 C7 #10 H72 1 1 1 5 0 -176.590 0.000 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H91 1 1 1 5 0 177.949 0.000 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H912 1 1 1 5 0 58.548 0.028 0.639 -0.630 0.264
C3 C8 #12 C9 #11 H93 1 1 1 5 0 -62.323 -0.025 0.639 -0.630 0.264
C4 C3 #6 C8 #12 C9 1 1 1 1 0 -169.916 0.044 0.103 0.681 0.332
C4 C3 #6 C8 #12 H81 1 1 1 5 0 -49.974 0.173 0.639 -0.630 0.264
C4 C3 #6 C8 #12 H82 1 1 1 5 0 67.976 -0.091 0.639 -0.630 0.264
C4 C5 #8 O1 #2 C6 1 22 6 22 0 91.757 0.118 0.000 0.000 0.217
C4 C5 #8 C6 #9 H6 1 22 22 5 0 138.780 0.183 0.000 0.000 0.236
C4 C7 #10 C1 #5 C6 1 1 1 22 5 47.883 -0.127 0.200 -0.800 1.500
C4 C7 #10 C1 #5 H1 1 1 1 5 0 178.376 0.000 0.639 -0.630 0.264
C5 O1 #2 C6 #9 H6 22 6 22 5 0 111.388 0.206 0.000 0.000 0.217
C5 C4 #7 C3 #6 C8 22 1 1 1 0 -58.551 0.000 0.000 0.000 0.300
C5 C4 #7 C3 #6 H3 22 1 1 5 0 177.770 0.001 0.000 0.000 0.300
C5 C4 #7 C7 #10 H71 22 1 1 5 0 -167.208 0.032 0.000 0.000 0.300
C5 C4 #7 C7 #10 H72 22 1 1 5 0 68.941 0.016 0.000 0.000 0.300
C5 C6 #9 C1 #5 C7 22 22 1 1 5 -30.440 0.115 0.000 0.000 0.236
C5 C6 #9 C1 #5 H1 22 22 1 5 0 -161.167 0.053 0.000 0.000 0.236
C6 O1 #2 C5 #8 H5 22 6 22 5 0 -111.584 0.207 0.000 0.000 0.217
C6 C1 #5 C7 #10 H71 22 1 1 5 0 166.225 0.037 0.000 0.000 0.300
C6 C1 #5 C7 #10 H72 22 1 1 5 0 -69.388 0.018 0.000 0.000 0.300
C6 C5 #8 C4 #7 C7 22 22 1 1 5 31.718 0.107 0.000 0.000 0.236
C6 C5 #8 C4 #7 H4 22 22 1 5 0 154.613 0.090 0.000 0.000 0.236
C7 C1 #5 C6 #9 H6 1 1 22 5 0 -171.920 0.010 0.000 0.000 0.236
C7 C4 #7 C3 #6 C8 1 1 1 1 0 -167.475 0.068 0.103 0.681 0.332
C7 C4 #7 C3 #6 H3 1 1 1 5 0 68.846 -0.099 0.639 -0.630 0.264
C7 C4 #7 C5 #8 H5 1 1 22 5 0 172.594 0.009 0.000 0.000 0.236
C9 C8 #12 C3 #6 H3 1 1 1 5 0 -47.150 0.227 0.639 -0.630 0.264
C8 C3 #6 C4 #7 H4 1 1 1 5 0 69.332 -0.104 0.639 -0.630 0.264
H1 C1 #5 C6 #9 H6 5 1 22 5 0 57.354 0.001 0.000 0.000 0.236
H1 C1 #5 C7 #10 H71 5 1 1 5 0 -63.282 -0.898 0.284 -1.386 0.314
H1 C1 #5 C7 #10 H72 5 1 1 5 0 61.105 -0.852 0.284 -1.386 0.314
H3 C3 #6 C4 #7 H4 5 1 1 5 0 -54.347 -0.684 0.284 -1.386 0.314
H3 C3 #6 C8 #12 H81 5 1 1 5 0 72.792 -1.047 0.284 -1.386 0.314
H3 C3 #6 C8 #12 H82 5 1 1 5 0 -169.258 -0.021 0.284 -1.386 0.314
H4 C4 #7 C5 #8 H5 5 1 22 5 0 -64.511 0.003 0.000 0.000 0.236
H4 C4 #7 C7 #10 H71 5 1 1 5 0 70.230 -1.015 0.284 -1.386 0.314
H4 C4 #7 C7 #10 H72 5 1 1 5 0 -53.621 -0.664 0.284 -1.386 0.314
H5 C5 #8 C6 #9 H6 5 22 22 5 0 -0.437 0.236 0.000 0.000 0.236
H91 C9 #11 C8 #12 H81 5 1 1 5 0 57.507 -0.766 0.284 -1.386 0.314
H91 C9 #11 C8 #12 H82 5 1 1 5 0 -58.349 -0.787 0.284 -1.386 0.314
H912 C9 #11 C8 #12 H81 5 1 1 5 0 -61.895 -0.869 0.284 -1.386 0.314
H912 C9 #11 C8 #12 H82 5 1 1 5 0 -177.750 -0.001 0.284 -1.386 0.314
H93 C9 #11 C8 #12 H81 5 1 1 5 0 177.235 -0.001 0.284 -1.386 0.314
H93 C9 #11 C8 #12 H82 5 1 1 5 0 61.379 -0.858 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.2947
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
11.179 12.751 36.205 -23.454 2.341 -3.914
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 S1 #1 3.824 -0.133 0.126 -0.259 -20.736 3.807 0.133
O2 #3 O1 #2 4.160 -0.047 0.011 -0.058 15.176 3.590 0.076
C3 #6 O1 #2 3.739 -0.068 0.076 -0.144 -2.047 3.771 0.068
C4 #7 O2 #3 3.525 -0.049 0.175 -0.224 -4.302 3.795 0.069
C4 #7 O3 #4 3.605 -0.061 0.132 -0.193 -4.207 3.795 0.069
C5 #8 S1 #1 3.037 1.725 3.307 -1.582 -4.132 3.990 0.135
C5 #8 O2 #3 3.366 0.018 0.331 -0.313 2.970 3.823 0.068
C5 #8 O3 #4 4.340 -0.046 0.013 -0.059 2.311 3.823 0.068
C6 #9 O2 #3 2.803 1.417 2.433 -1.017 2.667 3.823 0.068
C6 #9 O3 #4 3.858 -0.068 0.061 -0.129 1.947 3.823 0.068
C6 #9 C3 #6 3.050 0.733 1.470 -0.737 -0.397 3.961 0.068
C7 #10 O1 #2 2.637 2.427 3.795 -1.368 0.000 3.771 0.068
C7 #10 O2 #3 3.793 -0.069 0.070 -0.139 0.000 3.795 0.069
C7 #10 O3 #4 3.188 0.150 0.579 -0.429 0.000 3.795 0.069
C9 #11 S1 #1 3.376 0.203 0.972 -0.770 0.000 3.968 0.135
C9 #11 O2 #3 3.409 -0.015 0.263 -0.278 0.000 3.795 0.069
C9 #11 O3 #4 3.864 -0.068 0.055 -0.123 0.000 3.795 0.069
C9 #11 C4 #7 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068
C9 #11 C5 #8 4.513 -0.045 0.012 -0.058 0.000 3.961 0.068
C8 #12 O2 #3 2.988 0.534 1.185 -0.651 0.000 3.795 0.069
C8 #12 O3 #4 3.740 -0.069 0.083 -0.152 0.000 3.795 0.069
C8 #12 C1 #5 3.896 -0.068 0.078 -0.145 0.000 3.938 0.068
C8 #12 C5 #8 3.055 0.717 1.446 -0.729 0.000 3.961 0.068
C8 #12 C6 #9 3.832 -0.065 0.103 -0.168 0.000 3.961 0.068
C8 #12 C7 #10 3.850 -0.067 0.090 -0.157 0.000 3.938 0.068
H1 #13 O1 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035
H1 #13 O2 #3 3.208 -0.031 0.064 -0.095 0.000 3.368 0.034
H1 #13 O3 #4 2.878 0.045 0.237 -0.192 0.000 3.368 0.034
H1 #13 C3 #6 3.640 -0.028 0.024 -0.052 0.000 3.599 0.028
H1 #13 C4 #7 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028
H1 #13 C5 #8 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027
H3 #14 O2 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034
H3 #14 O3 #4 2.608 0.344 0.705 -0.362 0.000 3.368 0.034
H3 #14 C1 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H3 #14 C5 #8 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027
H3 #14 C7 #10 2.706 0.422 0.778 -0.356 0.000 3.599 0.028
H3 #14 C9 #11 2.686 0.465 0.838 -0.373 0.000 3.599 0.028
H4 #15 S1 #1 3.645 -0.054 0.054 -0.108 0.000 3.643 0.054
H4 #15 O1 #2 3.090 -0.025 0.089 -0.114 0.000 3.325 0.035
H4 #15 C1 #5 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028
H4 #15 C6 #9 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027
H4 #15 C8 #12 2.981 0.085 0.276 -0.191 0.000 3.599 0.028
H4 #15 H3 #14 2.517 0.037 0.164 -0.127 0.000 2.970 0.022
H5 #16 S1 #1 3.595 -0.054 0.064 -0.118 9.927 3.643 0.054
H5 #16 O2 #3 3.585 -0.030 0.015 -0.046 -5.938 3.368 0.034
H5 #16 C1 #5 3.336 -0.019 0.073 -0.092 1.473 3.599 0.028
H5 #16 C3 #6 2.905 0.143 0.369 -0.226 0.887 3.599 0.028
H5 #16 C7 #10 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028
H5 #16 C8 #12 2.864 0.182 0.429 -0.247 0.000 3.599 0.028
H5 #16 H4 #15 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022
H6 #17 S1 #1 2.927 0.300 0.749 -0.449 9.117 3.643 0.054
H6 #17 O2 #3 2.586 0.390 0.772 -0.382 -8.190 3.368 0.034
H6 #17 C3 #6 3.684 -0.027 0.021 -0.048 0.936 3.599 0.028
H6 #17 C4 #7 3.330 -0.019 0.074 -0.093 0.700 3.599 0.028
H6 #17 C7 #10 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028
H6 #17 H1 #13 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022
H6 #17 H5 #16 2.638 0.001 0.094 -0.093 0.927 2.970 0.022
H71 #18 S1 #1 2.811 0.569 1.151 -0.582 0.000 3.643 0.054
H71 #18 O3 #4 2.879 0.045 0.236 -0.191 0.000 3.368 0.034
H71 #18 C3 #6 2.629 0.610 1.039 -0.428 0.000 3.599 0.028
H71 #18 C5 #8 3.393 -0.021 0.065 -0.086 0.000 3.633 0.027
H71 #18 C6 #9 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027
H71 #18 H1 #13 2.689 -0.008 0.074 -0.082 0.000 2.970 0.022
H71 #18 H3 #14 2.444 0.075 0.228 -0.153 0.000 2.970 0.022
H71 #18 H4 #15 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H72 #19 S1 #1 3.631 -0.054 0.057 -0.111 0.000 3.643 0.054
H72 #19 O1 #2 2.452 0.680 1.186 -0.506 0.000 3.325 0.035
H72 #19 C3 #6 3.435 -0.025 0.051 -0.076 0.000 3.599 0.028
H72 #19 C5 #8 2.734 0.410 0.756 -0.346 0.000 3.633 0.027
H72 #19 C6 #9 2.734 0.410 0.756 -0.346 0.000 3.633 0.027
H72 #19 H1 #13 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022
H72 #19 H4 #15 2.577 0.016 0.124 -0.109 0.000 2.970 0.022
H91 #20 C3 #6 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H912 #21 S1 #1 3.796 -0.051 0.032 -0.083 0.000 3.643 0.054
H912 #21 C3 #6 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H912 #21 H3 #14 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H93 #22 S1 #1 3.021 0.160 0.526 -0.366 0.000 3.643 0.054
H93 #22 O2 #3 2.841 0.067 0.276 -0.209 0.000 3.368 0.034
H93 #22 O3 #4 3.357 -0.034 0.036 -0.070 0.000 3.368 0.034
H93 #22 C3 #6 2.821 0.233 0.505 -0.272 0.000 3.599 0.028
H93 #22 H3 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H81 #23 S1 #1 3.754 -0.052 0.037 -0.089 0.000 3.643 0.054
H81 #23 C4 #7 2.767 0.311 0.620 -0.309 0.000 3.599 0.028
H81 #23 C5 #8 3.283 -0.009 0.097 -0.106 0.000 3.633 0.027
H81 #23 H3 #14 2.573 0.017 0.127 -0.110 0.000 2.970 0.022
H81 #23 H4 #15 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H81 #23 H5 #16 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H81 #23 H91 #20 2.453 0.069 0.219 -0.149 0.000 2.970 0.022
H81 #23 H912 #21 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H81 #23 H93 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #24 S1 #1 2.956 0.250 0.672 -0.422 0.000 3.643 0.054
H82 #24 O2 #3 2.649 0.270 0.597 -0.327 0.000 3.368 0.034
H82 #24 C4 #7 2.939 0.114 0.323 -0.209 0.000 3.599 0.028
H82 #24 C5 #8 2.817 0.270 0.555 -0.286 0.000 3.633 0.027
H82 #24 C6 #9 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027
H82 #24 H3 #14 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H82 #24 H5 #16 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H82 #24 H91 #20 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H82 #24 H912 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H82 #24 H93 #22 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE 981051408
New Structure Name/Conformational Index: CUVFOO
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C2 #4 CR
N1 #5 NR+ C3 #6 CR S1 #7 S S2 #8 S
C4 #9 CR C5 #10 CR C6 #11 COO O3 #12 O=CO
O4 #13 OC=O H1 #14 HC H2 #15 HNR+ H3 #16 HNR+
H4 #17 HNR+ H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 C1 #3 41 C2 #4 1
N1 #5 34 C3 #6 1 S1 #7 15 S2 #8 15
C4 #9 1 C5 #10 1 C6 #11 3 O3 #12 7
O4 #13 6 H1 #14 5 H2 #15 36 H3 #16 36
H4 #17 36 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000
N1 #5 1.000 C3 #6 0.000 S1 #7 0.000 S2 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 O3 #12 0.000
O4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.906 C2 #4 0.397
N1 #5 -0.853 C3 #6 0.230 S1 #7 -0.230 S2 #8 -0.230
C4 #9 0.230 C5 #10 0.061 C6 #11 0.659 O3 #12 -0.570
O4 #13 -0.650 H1 #14 0.000 H2 #15 0.450 H3 #16 0.450
H4 #17 0.450 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -43.92627
Bond Stretching 2.05571
Angle Bending 9.84314
Out-of-Plane Bending 0.09013
Stretch-Bend -0.17354
Bond Torsion
Rotatable Bonds -5.64397
Ring Bonds 0.00000
Total Torsion -5.64397
Nonbonded
vdW Repulsion 37.37098
vdW Attraction -22.47986
Net vdW 14.89112
Electrostatic -64.98886
RMS gradient = 3.10E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #3 32 41 0 1.248 1.261 -0.013 0.116 9.756
O2 #2 C1 #3 32 41 0 1.275 1.261 0.014 0.142 9.756
C1 #3 C2 #4 41 1 0 1.552 1.510 0.042 0.457 3.830
C2 #4 N1 #5 1 34 0 1.524 1.480 0.044 0.492 3.844
C2 #4 C3 #6 1 1 0 1.523 1.508 0.015 0.071 4.258
C2 #4 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766
N1 #5 H2 #15 34 36 0 1.025 1.028 -0.003 0.004 6.163
N1 #5 H3 #16 34 36 0 1.052 1.028 0.024 0.241 6.163
N1 #5 H4 #17 34 36 0 1.018 1.028 -0.010 0.048 6.163
C3 #6 S1 #7 1 15 0 1.834 1.805 0.029 0.161 2.893
C3 #6 H5 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H6 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
S1 #7 S2 #8 15 15 0 2.055 2.050 0.005 0.005 2.531
S2 #8 C4 #9 15 1 0 1.837 1.805 0.032 0.195 2.893
C4 #9 C5 #10 1 1 0 1.521 1.508 0.013 0.054 4.258
C4 #9 H7 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #10 C6 #11 1 3 0 1.502 1.492 0.010 0.028 4.190
C5 #10 H9 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H10 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 O3 #12 3 7 0 1.220 1.222 -0.002 0.005 12.950
C6 #11 O4 #13 3 6 0 1.348 1.355 -0.007 0.021 5.801
O4 #13 H11 #24 6 24 0 0.979 0.981 -0.002 0.001 7.403
TOTAL BOND STRAIN ENERGY = 2.0557
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 132.775 130.600 2.175 0.121 1.181
O1 C1 #3 C2 32 41 1 0 118.193 114.689 3.504 0.317 1.209
O2 C1 #3 C2 32 41 1 0 109.005 114.689 -5.684 0.890 1.209
C1 C2 #4 N1 41 1 34 0 108.751 112.238 -3.487 0.286 1.048
C1 C2 #4 C3 41 1 1 0 113.460 98.422 15.038 1.464 0.330
C1 C2 #4 H1 41 1 5 0 107.054 108.904 -1.850 0.040 0.525
N1 C2 #4 C3 34 1 1 0 111.501 106.493 5.008 0.626 1.179
N1 C2 #4 H1 34 1 5 0 105.342 106.224 -0.882 0.015 0.872
C3 C2 #4 H1 1 1 5 0 110.323 110.549 -0.226 0.001 0.636
C2 N1 #5 H2 1 34 36 0 110.985 111.206 -0.221 0.001 0.576
C2 N1 #5 H3 1 34 36 0 100.264 111.206 -10.942 1.627 0.576
C2 N1 #5 H4 1 34 36 0 115.962 111.206 4.756 0.276 0.576
H2 N1 #5 H3 36 34 36 0 104.191 107.787 -3.596 0.168 0.578
H2 N1 #5 H4 36 34 36 0 114.076 107.787 6.289 0.479 0.578
H3 N1 #5 H4 36 34 36 0 109.775 107.787 1.988 0.049 0.578
C2 C3 #6 S1 1 1 15 0 111.717 107.397 4.320 0.295 0.743
C2 C3 #6 H5 1 1 5 0 110.196 110.549 -0.353 0.002 0.636
C2 C3 #6 H6 1 1 5 0 109.641 110.549 -0.908 0.012 0.636
S1 C3 #6 H5 15 1 5 0 110.649 109.609 1.040 0.014 0.576
S1 C3 #6 H6 15 1 5 0 107.112 109.609 -2.497 0.080 0.576
H5 C3 #6 H6 5 1 5 0 107.380 108.836 -1.456 0.024 0.516
C3 S1 #7 S2 1 15 15 0 102.457 100.316 2.141 0.136 1.377
S1 S2 #8 C4 15 15 1 0 103.893 100.316 3.577 0.377 1.377
S2 C4 #9 C5 15 1 1 0 113.787 107.397 6.390 0.635 0.743
S2 C4 #9 H7 15 1 5 0 108.932 109.609 -0.677 0.006 0.576
S2 C4 #9 H8 15 1 5 0 106.239 109.609 -3.370 0.147 0.576
C5 C4 #9 H7 1 1 5 0 111.307 110.549 0.758 0.008 0.636
C5 C4 #9 H8 1 1 5 0 109.940 110.549 -0.609 0.005 0.636
H7 C4 #9 H8 5 1 5 0 106.247 108.836 -2.589 0.077 0.516
C4 C5 #10 C6 1 1 3 0 109.968 107.517 2.451 0.101 0.777
C4 C5 #10 H9 1 1 5 0 110.927 110.549 0.378 0.002 0.636
C4 C5 #10 H10 1 1 5 0 110.915 110.549 0.366 0.002 0.636
C6 C5 #10 H9 3 1 5 0 107.715 108.385 -0.670 0.006 0.650
C6 C5 #10 H10 3 1 5 0 107.944 108.385 -0.441 0.003 0.650
H9 C5 #10 H10 5 1 5 0 109.269 108.836 0.433 0.002 0.516
C5 C6 #11 O3 1 3 7 0 127.330 124.410 2.920 0.172 0.938
C5 C6 #11 O4 1 3 6 0 112.052 109.716 2.336 0.123 1.043
O3 C6 #11 O4 7 3 6 0 120.554 124.425 -3.871 0.390 1.155
C6 O4 #13 H11 3 6 24 0 103.939 111.948 -8.009 0.866 0.583
TOTAL ANGLE STRAIN ENERGY = 9.8431
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #3 O2 32 41 32 0 132.775 2.175 -0.013 -0.045 0.652
O2 C1 #3 O1 32 41 32 0 132.775 2.175 0.014 0.051 0.652
O1 C1 #3 C2 32 41 1 0 118.193 3.504 -0.013 -0.105 0.943
C2 C1 #3 O1 1 41 32 0 118.193 3.504 0.042 0.188 0.503
O2 C1 #3 C2 32 41 1 0 109.005 -5.684 0.014 -0.194 0.943
C2 C1 #3 O2 1 41 32 0 109.005 -5.684 0.042 -0.305 0.503
C1 C2 #4 N1 41 1 34 0 108.751 -3.487 0.042 -0.112 0.300
N1 C2 #4 C1 34 1 41 0 108.751 -3.487 0.044 -0.116 0.300
C1 C2 #4 C3 41 1 1 0 113.460 15.038 0.042 0.082 0.051
C3 C2 #4 C1 1 1 41 0 113.460 15.038 0.015 0.071 0.122
C1 C2 #4 H1 41 1 5 0 107.054 -1.850 0.042 -0.023 0.118
H1 C2 #4 C1 5 1 41 0 107.054 -1.850 0.003 -0.001 0.093
N1 C2 #4 C3 34 1 1 0 111.501 5.008 0.044 0.242 0.436
C3 C2 #4 N1 1 1 34 0 111.501 5.008 0.015 0.046 0.236
N1 C2 #4 H1 34 1 5 0 105.342 -0.882 0.044 -0.033 0.342
H1 C2 #4 N1 5 1 34 0 105.342 -0.882 0.003 0.000 -0.003
C3 C2 #4 H1 1 1 5 0 110.323 -0.226 0.015 -0.002 0.227
H1 C2 #4 C3 5 1 1 0 110.323 -0.226 0.003 0.000 0.070
C2 N1 #5 H2 1 34 36 0 110.985 -0.221 0.044 -0.004 0.160
H2 N1 #5 C2 36 34 1 0 110.985 -0.221 -0.003 0.000 -0.009
C2 N1 #5 H3 1 34 36 0 100.264 -10.942 0.044 -0.194 0.160
H3 N1 #5 C2 36 34 1 0 100.264 -10.942 0.024 0.006 -0.009
C2 N1 #5 H4 1 34 36 0 115.962 4.756 0.044 0.084 0.160
H4 N1 #5 C2 36 34 1 0 115.962 4.756 -0.010 0.001 -0.009
H2 N1 #5 H3 36 34 36 0 104.191 -3.596 -0.003 0.002 0.087
H3 N1 #5 H2 36 34 36 0 104.191 -3.596 0.024 -0.019 0.087
H2 N1 #5 H4 36 34 36 0 114.076 6.289 -0.003 -0.004 0.087
H4 N1 #5 H2 36 34 36 0 114.076 6.289 -0.010 -0.014 0.087
H3 N1 #5 H4 36 34 36 0 109.775 1.988 0.024 0.010 0.087
H4 N1 #5 H3 36 34 36 0 109.775 1.988 -0.010 -0.004 0.087
C2 C3 #6 S1 1 1 15 0 111.717 4.320 0.015 0.023 0.139
S1 C3 #6 C2 15 1 1 0 111.717 4.320 0.029 0.067 0.217
C2 C3 #6 H5 1 1 5 0 110.196 -0.353 0.015 -0.003 0.227
H5 C3 #6 C2 5 1 1 0 110.196 -0.353 0.001 0.000 0.070
C2 C3 #6 H6 1 1 5 0 109.641 -0.908 0.015 -0.008 0.227
H6 C3 #6 C2 5 1 1 0 109.641 -0.908 0.002 0.000 0.070
S1 C3 #6 H5 15 1 5 0 110.649 1.040 0.029 0.019 0.255
H5 C3 #6 S1 5 1 15 0 110.649 1.040 0.001 0.000 0.018
S1 C3 #6 H6 15 1 5 0 107.112 -2.497 0.029 -0.046 0.255
H6 C3 #6 S1 5 1 15 0 107.112 -2.497 0.002 0.000 0.018
H5 C3 #6 H6 5 1 5 0 107.380 -1.456 0.001 -0.001 0.115
H6 C3 #6 H5 5 1 5 0 107.380 -1.456 0.002 -0.001 0.115
C3 S1 #7 S2 1 15 15 0 102.457 2.141 0.029 0.002 0.012
S2 S1 #7 C3 15 15 1 0 102.457 2.141 0.005 0.007 0.238
S1 S2 #8 C4 15 15 1 0 103.893 3.577 0.005 0.012 0.238
C4 S2 #8 S1 1 15 15 0 103.893 3.577 0.032 0.003 0.012
S2 C4 #9 C5 15 1 1 0 113.787 6.390 0.032 0.110 0.217
C5 C4 #9 S2 1 1 15 0 113.787 6.390 0.013 0.030 0.139
S2 C4 #9 H7 15 1 5 0 108.932 -0.677 0.032 -0.014 0.255
H7 C4 #9 S2 5 1 15 0 108.932 -0.677 0.002 0.000 0.018
S2 C4 #9 H8 15 1 5 0 106.239 -3.370 0.032 -0.068 0.255
H8 C4 #9 S2 5 1 15 0 106.239 -3.370 0.003 0.000 0.018
C5 C4 #9 H7 1 1 5 0 111.307 0.758 0.013 0.006 0.227
H7 C4 #9 C5 5 1 1 0 111.307 0.758 0.002 0.000 0.070
C5 C4 #9 H8 1 1 5 0 109.940 -0.609 0.013 -0.005 0.227
H8 C4 #9 C5 5 1 1 0 109.940 -0.609 0.003 0.000 0.070
H7 C4 #9 H8 5 1 5 0 106.247 -2.589 0.002 -0.001 0.115
H8 C4 #9 H7 5 1 5 0 106.247 -2.589 0.003 -0.002 0.115
C4 C5 #10 C6 1 1 3 0 109.968 2.451 0.013 0.018 0.211
C6 C5 #10 C4 3 1 1 0 109.968 2.451 0.010 0.006 0.092
C4 C5 #10 H9 1 1 5 0 110.927 0.378 0.013 0.003 0.227
H9 C5 #10 C4 5 1 1 0 110.927 0.378 0.001 0.000 0.070
C4 C5 #10 H10 1 1 5 0 110.915 0.366 0.013 0.003 0.227
H10 C5 #10 C4 5 1 1 0 110.915 0.366 0.002 0.000 0.070
C6 C5 #10 H9 3 1 5 0 107.715 -0.670 0.010 -0.003 0.157
H9 C5 #10 C6 5 1 3 0 107.715 -0.670 0.001 0.000 0.115
C6 C5 #10 H10 3 1 5 0 107.944 -0.441 0.010 -0.002 0.157
H10 C5 #10 C6 5 1 3 0 107.944 -0.441 0.002 0.000 0.115
H9 C5 #10 H10 5 1 5 0 109.269 0.433 0.001 0.000 0.115
H10 C5 #10 H9 5 1 5 0 109.269 0.433 0.002 0.000 0.115
C5 C6 #11 O3 1 3 7 0 127.330 2.920 0.010 0.011 0.154
O3 C6 #11 C5 7 3 1 0 127.330 2.920 -0.002 -0.015 0.856
C5 C6 #11 O4 1 3 6 0 112.052 2.336 0.010 0.019 0.338
O4 C6 #11 C5 6 3 1 0 112.052 2.336 -0.007 -0.030 0.732
O3 C6 #11 O4 7 3 6 0 120.554 -3.871 -0.002 0.013 0.578
O4 C6 #11 O3 6 3 7 0 120.554 -3.871 -0.007 0.034 0.494
C6 O4 #13 H11 3 6 24 0 103.939 -8.009 -0.007 0.030 0.215
H11 O4 #13 C6 24 6 3 0 103.939 -8.009 -0.002 0.002 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1735
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #4 32 41 32 1 -1.852 0.013 0.178
O1 C1 C2 O2 #2 32 41 1 32 1.542 0.009 0.178
O2 C1 C2 O1 #1 32 41 1 32 -1.438 0.008 0.178
C5 C6 O3 O4 #13 1 3 7 6 -2.725 0.023 0.141
C5 C6 O4 O3 #12 1 3 6 7 2.337 0.017 0.141
O3 C6 O4 C5 #10 7 3 6 1 -2.516 0.020 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0901
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #3 C2 #4 N1 32 41 1 34 0 -162.557 0.054 0.000 0.600 0.000
O1 C1 #3 C2 #4 C3 32 41 1 1 0 -37.858 0.476 0.000 1.263 0.000
O1 C1 #3 C2 #4 H1 32 41 1 5 0 84.090 -0.037 0.000 0.000 -0.106
O2 C1 #3 C2 #4 N1 32 41 1 34 0 15.812 0.045 0.000 0.600 0.000
O2 C1 #3 C2 #4 C3 32 41 1 1 0 140.511 0.511 0.000 1.263 0.000
O2 C1 #3 C2 #4 H1 32 41 1 5 0 -97.541 -0.073 0.000 0.000 -0.106
C1 C2 #4 N1 #5 H2 41 1 34 36 0 89.654 0.123 0.000 0.000 0.250
C1 C2 #4 N1 #5 H3 41 1 34 36 0 -19.996 0.188 0.000 0.000 0.250
C1 C2 #4 N1 #5 H4 41 1 34 36 0 -138.069 0.198 0.000 0.000 0.250
C1 C2 #4 C3 #6 S1 41 1 1 15 0 -70.568 0.022 0.000 0.000 0.300
C1 C2 #4 C3 #6 H5 41 1 1 5 0 52.865 -0.005 0.000 0.000 -0.141
C1 C2 #4 C3 #6 H6 41 1 1 5 0 170.849 -0.008 0.000 0.000 -0.141
C2 C3 #6 S1 #7 S2 1 1 15 15 0 144.275 0.279 -1.438 0.263 0.501
N1 C2 #4 C3 #6 S1 34 1 1 15 0 52.635 0.011 0.000 0.000 0.300
N1 C2 #4 C3 #6 H5 34 1 1 5 0 176.067 0.001 0.692 -0.530 0.278
N1 C2 #4 C3 #6 H6 34 1 1 5 0 -65.949 0.052 0.692 -0.530 0.278
C3 C2 #4 N1 #5 H2 1 1 34 36 0 -36.191 0.064 0.000 0.000 0.187
C3 C2 #4 N1 #5 H3 1 1 34 36 0 -145.841 0.114 0.000 0.000 0.187
C3 C2 #4 N1 #5 H4 1 1 34 36 0 96.086 0.123 0.000 0.000 0.187
C3 S1 #7 S2 #8 C4 1 15 15 1 0 -74.959 -8.680 -1.663 -8.408 1.433
S1 C3 #6 C2 #4 H1 15 1 1 5 0 169.323 0.016 1.142 -0.644 0.367
S1 S2 #8 C4 #9 C5 15 15 1 1 0 -58.159 -0.907 -1.438 0.263 0.501
S1 S2 #8 C4 #9 H7 15 15 1 5 0 66.661 0.827 1.555 -0.323 0.456
S1 S2 #8 C4 #9 H8 15 15 1 5 0 -179.261 0.000 1.555 -0.323 0.456
S2 S1 #7 C3 #6 H5 15 15 1 5 0 21.099 1.791 1.555 -0.323 0.456
S2 S1 #7 C3 #6 H6 15 15 1 5 0 -95.646 0.676 1.555 -0.323 0.456
S2 C4 #9 C5 #10 C6 15 1 1 3 0 -176.109 0.003 0.000 0.000 0.300
S2 C4 #9 C5 #10 H9 15 1 1 5 0 64.843 0.292 1.142 -0.644 0.367
S2 C4 #9 C5 #10 H10 15 1 1 5 0 -56.783 0.436 1.142 -0.644 0.367
C4 C5 #10 C6 #11 O3 1 1 3 7 0 15.778 1.092 0.825 0.139 0.325
C4 C5 #10 C6 #11 O4 1 1 3 6 0 -167.163 0.004 -0.117 -0.333 0.202
C5 C6 #11 O4 #13 H11 1 3 6 24 0 175.622 0.021 -1.166 5.078 -0.545
C6 C5 #10 C4 #9 H7 3 1 1 5 0 60.352 -0.148 -0.256 0.058 0.000
C6 C5 #10 C4 #9 H8 3 1 1 5 0 -57.096 -0.157 -0.256 0.058 0.000
O3 C6 #11 C5 #10 H9 7 3 1 5 0 136.775 -0.318 0.659 -1.407 0.308
O3 C6 #11 C5 #10 H10 7 3 1 5 0 -105.347 -0.801 0.659 -1.407 0.308
O3 C6 #11 O4 #13 H11 7 3 6 24 0 -7.093 1.693 1.662 6.152 -0.058
O4 C6 #11 C5 #10 H9 6 3 1 5 0 -46.165 -0.283 0.000 -0.624 0.330
O4 C6 #11 C5 #10 H10 6 3 1 5 0 71.713 -0.532 0.000 -0.624 0.330
H1 C2 #4 N1 #5 H2 5 1 34 36 0 -155.871 0.090 0.000 0.000 0.259
H1 C2 #4 N1 #5 H3 5 1 34 36 0 94.478 0.160 0.000 0.000 0.259
H1 C2 #4 N1 #5 H4 5 1 34 36 0 -23.595 0.172 0.000 0.000 0.259
H1 C2 #4 C3 #6 H5 5 1 1 5 0 -67.244 -0.971 0.284 -1.386 0.314
H1 C2 #4 C3 #6 H6 5 1 1 5 0 50.740 -0.581 0.284 -1.386 0.314
H7 C4 #9 C5 #10 H9 5 1 1 5 0 -58.696 -0.796 0.284 -1.386 0.314
H7 C4 #9 C5 #10 H10 5 1 1 5 0 179.678 0.000 0.284 -1.386 0.314
H8 C4 #9 C5 #10 H9 5 1 1 5 0 -176.144 -0.003 0.284 -1.386 0.314
H8 C4 #9 C5 #10 H10 5 1 1 5 0 62.230 -0.876 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -5.6440
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-55.742 14.891 37.371 -22.480 -64.989 -5.644
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #5 O1 #1 3.640 -0.069 0.111 -0.180 51.812 3.767 0.072
N1 #5 O2 #2 2.496 4.463 6.510 -2.047 75.106 3.767 0.072
C3 #6 O1 #1 2.879 0.920 1.746 -0.825 -17.599 3.795 0.069
C3 #6 O2 #2 3.555 -0.054 0.157 -0.212 -14.302 3.795 0.069
S1 #7 O1 #1 3.653 -0.021 0.468 -0.489 18.562 4.075 0.120
S1 #7 O2 #2 4.024 -0.120 0.141 -0.261 16.871 4.075 0.120
S1 #7 C1 #3 3.357 0.775 1.880 -1.105 -15.234 4.198 0.129
S1 #7 N1 #5 3.099 2.231 3.988 -1.757 15.519 4.162 0.130
S2 #8 O1 #1 4.349 -0.105 0.052 -0.157 15.626 4.075 0.120
S2 #8 C1 #3 4.619 -0.101 0.037 -0.138 -14.819 4.198 0.129
S2 #8 C2 #4 4.326 -0.122 0.082 -0.205 -5.197 4.180 0.128
S2 #8 N1 #5 5.041 -0.063 0.010 -0.074 12.798 4.162 0.130
C4 #9 O1 #1 3.537 -0.051 0.167 -0.219 -19.164 3.795 0.069
C4 #9 C1 #3 4.230 -0.059 0.029 -0.088 16.169 3.961 0.068
C4 #9 C2 #4 4.535 -0.043 0.011 -0.054 6.614 3.938 0.068
C4 #9 C3 #6 3.618 -0.040 0.196 -0.236 3.592 3.938 0.068
C5 #10 O1 #1 3.564 -0.056 0.152 -0.208 -5.044 3.795 0.069
C5 #10 C1 #3 4.147 -0.063 0.038 -0.100 4.373 3.961 0.068
C5 #10 C3 #6 4.273 -0.056 0.023 -0.079 1.078 3.938 0.068
C5 #10 S1 #7 3.414 0.521 1.475 -0.955 -1.009 4.180 0.128
C6 #11 O1 #1 3.845 -0.068 0.063 -0.131 -50.563 3.823 0.068
C6 #11 S1 #7 4.793 -0.085 0.023 -0.108 -10.393 4.198 0.129
C6 #11 S2 #8 4.153 -0.129 0.148 -0.278 -8.980 4.198 0.129
O3 #12 S2 #8 4.634 -0.073 0.019 -0.091 9.294 4.040 0.113
O3 #12 C4 #9 2.818 1.000 1.843 -0.843 -11.386 3.747 0.067
O4 #13 C4 #9 3.671 -0.066 0.095 -0.162 -10.006 3.771 0.068
H1 #14 O1 #1 2.853 0.059 0.262 -0.203 0.000 3.368 0.034
H1 #14 O2 #2 2.850 0.061 0.265 -0.204 0.000 3.368 0.034
H1 #14 S1 #7 3.751 -0.040 0.080 -0.121 0.000 3.929 0.044
H2 #15 C1 #3 2.962 -0.007 0.125 -0.132 33.712 3.299 0.033
H2 #15 C3 #6 2.595 0.231 0.531 -0.300 9.744 3.276 0.033
H2 #15 S1 #7 2.525 -0.010 0.105 -0.115 -13.346 2.793 0.030
H2 #15 H1 #14 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021
H3 #16 O2 #2 1.774 0.551 0.889 -0.337 -73.715 2.494 0.019
H3 #16 C1 #3 2.293 1.247 1.932 -0.685 43.332 3.299 0.033
H3 #16 C3 #6 3.265 -0.033 0.034 -0.068 7.776 3.276 0.033
H3 #16 H1 #14 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021
H4 #17 C1 #3 3.331 -0.033 0.029 -0.062 30.035 3.299 0.033
H4 #17 C3 #6 3.084 -0.027 0.071 -0.098 8.225 3.276 0.033
H4 #17 H1 #14 2.299 0.072 0.222 -0.149 0.000 2.792 0.021
H5 #18 O1 #1 2.590 0.379 0.757 -0.378 0.000 3.368 0.034
H5 #18 C1 #3 2.768 0.345 0.665 -0.319 0.000 3.633 0.027
H5 #18 N1 #5 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030
H5 #18 S2 #8 2.887 0.901 1.555 -0.654 0.000 3.929 0.044
H5 #18 C4 #9 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H5 #18 H1 #14 2.550 0.024 0.141 -0.116 0.000 2.970 0.022
H6 #19 C1 #3 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027
H6 #19 N1 #5 2.808 0.226 0.505 -0.278 0.000 3.563 0.030
H6 #19 S2 #8 3.506 -0.004 0.183 -0.187 0.000 3.929 0.044
H6 #19 H1 #14 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H6 #19 H2 #15 2.896 -0.020 0.013 -0.033 0.000 2.792 0.021
H7 #20 O1 #1 2.790 0.104 0.338 -0.234 0.000 3.368 0.034
H7 #20 C1 #3 3.659 -0.027 0.025 -0.052 0.000 3.633 0.027
H7 #20 C3 #6 3.219 -0.004 0.113 -0.116 0.000 3.599 0.028
H7 #20 S1 #7 3.260 0.130 0.429 -0.299 0.000 3.929 0.044
H7 #20 C6 #11 2.743 0.392 0.730 -0.339 0.000 3.633 0.027
H7 #20 O3 #12 2.877 0.013 0.183 -0.170 0.000 3.280 0.036
H7 #20 H5 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H8 #21 S1 #7 4.030 -0.043 0.032 -0.075 0.000 3.929 0.044
H8 #21 C6 #11 2.697 0.489 0.866 -0.378 0.000 3.633 0.027
H8 #21 O3 #12 2.650 0.180 0.469 -0.289 0.000 3.280 0.036
H9 #22 O1 #1 2.957 0.012 0.173 -0.161 0.000 3.368 0.034
H9 #22 C1 #3 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027
H9 #22 C3 #6 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028
H9 #22 S1 #7 2.944 0.703 1.280 -0.577 0.000 3.929 0.044
H9 #22 S2 #8 3.074 0.381 0.819 -0.437 0.000 3.929 0.044
H9 #22 O3 #12 3.182 -0.035 0.053 -0.088 0.000 3.280 0.036
H9 #22 O4 #13 2.515 0.492 0.923 -0.431 0.000 3.325 0.035
H9 #22 H7 #20 2.518 0.036 0.163 -0.126 0.000 2.970 0.022
H9 #22 H8 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H10 #23 S1 #7 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044
H10 #23 S2 #8 3.005 0.533 1.039 -0.506 0.000 3.929 0.044
H10 #23 O3 #12 3.035 -0.024 0.096 -0.120 0.000 3.280 0.036
H10 #23 O4 #13 2.707 0.152 0.420 -0.268 0.000 3.325 0.035
H10 #23 H7 #20 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #23 H8 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022
H11 #24 C5 #10 3.177 -0.032 0.049 -0.081 2.354 3.276 0.033
H11 #24 O3 #12 2.210 -0.007 0.067 -0.073 -31.412 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE 981051408
New Structure Name/Conformational Index: CUVGAB
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OR
O4 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR
C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOP
H3 #13 HOR H4 #14 HOR H21 #15 HC H22 #16 HC
H31 #17 HC H32 #18 HC H51 #19 HC H52 #20 HC
H53 #21 HC H61 #22 HC H62 #23 HC H63 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6
O4 #5 6 C1 #6 1 C2 #7 1 C3 #8 1
C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 24
H3 #13 21 H4 #14 21 H21 #15 5 H22 #16 5
H31 #17 5 H32 #18 5 H51 #19 5 H52 #20 5
H53 #21 5 H61 #22 5 H62 #23 5 H63 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000
H3 #13 0.000 H4 #14 0.000 H21 #15 0.000 H22 #16 0.000
H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000
H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.971 O1 #2 -0.771 O2 #3 -0.700 O3 #4 -0.680
O4 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000
C4 #9 0.280 C5 #10 0.000 C6 #11 0.000 H1 #12 0.500
H3 #13 0.400 H4 #14 0.400 H21 #15 0.000 H22 #16 0.000
H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000
H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 78.85252
Bond Stretching 1.57859
Angle Bending 12.49778
Out-of-Plane Bending 0.00000
Stretch-Bend -0.48792
Bond Torsion
Rotatable Bonds -3.47302
Ring Bonds 6.18949
Total Torsion 2.71647
Nonbonded
vdW Repulsion 25.19219
vdW Attraction -18.88348
Net vdW 6.30871
Electrostatic 56.23889
RMS gradient = 2.59E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O1 #2 25 6 0 1.617 1.630 -0.013 0.061 5.243
P1 #1 O2 #3 25 32 0 1.496 1.510 -0.014 0.120 8.296
P1 #1 C1 #6 25 1 0 1.817 1.810 0.007 0.010 2.980
P1 #1 C4 #9 25 1 0 1.817 1.810 0.007 0.011 2.980
O1 #2 H1 #12 6 24 0 0.980 0.981 -0.001 0.000 7.403
O3 #4 C1 #6 6 1 0 1.440 1.418 0.022 0.169 5.047
O3 #4 H3 #13 6 21 0 0.982 0.972 0.010 0.053 7.794
O4 #5 C4 #9 6 1 0 1.437 1.418 0.019 0.132 5.047
O4 #5 H4 #14 6 21 0 0.980 0.972 0.008 0.039 7.794
C1 #6 C2 #7 1 1 0 1.541 1.508 0.033 0.310 4.258
C1 #6 C5 #10 1 1 0 1.515 1.508 0.007 0.014 4.258
C2 #7 C3 #8 1 1 0 1.542 1.508 0.034 0.334 4.258
C2 #7 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #7 H22 #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #8 C4 #9 1 1 0 1.540 1.508 0.032 0.289 4.258
C3 #8 H31 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #8 H32 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 C6 #11 1 1 0 1.516 1.508 0.008 0.018 4.258
C5 #10 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #10 H52 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #10 H53 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #11 H61 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 H62 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #11 H63 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.5786
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 112.829 109.688 3.141 0.318 1.501
O1 P1 #1 C1 6 25 1 0 104.079 98.288 5.791 0.983 1.394
O1 P1 #1 C4 6 25 1 0 107.453 98.288 9.165 2.402 1.394
O2 P1 #1 C1 32 25 1 0 119.296 107.891 11.405 3.113 1.186
O2 P1 #1 C4 32 25 1 0 114.646 107.891 6.755 1.131 1.186
C1 P1 #1 C4 1 25 1 0 96.759 99.158 -2.399 0.138 1.072
P1 O1 #2 H1 25 6 24 0 113.151 118.533 -5.382 0.400 0.607
C1 O3 #4 H3 1 6 21 0 106.610 106.503 0.107 0.000 0.793
C4 O4 #5 H4 1 6 21 0 107.333 106.503 0.830 0.012 0.793
P1 C1 #6 O3 25 1 6 0 107.449 103.598 3.851 0.371 1.171
P1 C1 #6 C2 25 1 1 0 104.719 112.356 -7.637 1.081 0.803
P1 C1 #6 C5 25 1 1 0 114.756 112.356 2.400 0.100 0.803
O3 C1 #6 C2 6 1 1 0 108.364 108.133 0.231 0.001 0.992
O3 C1 #6 C5 6 1 1 0 108.455 108.133 0.322 0.002 0.992
C2 C1 #6 C5 1 1 1 0 112.803 109.608 3.195 0.186 0.851
C1 C2 #7 C3 1 1 1 0 106.735 109.608 -2.873 0.157 0.851
C1 C2 #7 H21 1 1 5 0 111.757 110.549 1.208 0.020 0.636
C1 C2 #7 H22 1 1 5 0 110.490 110.549 -0.059 0.000 0.636
C3 C2 #7 H21 1 1 5 0 110.188 110.549 -0.361 0.002 0.636
C3 C2 #7 H22 1 1 5 0 109.089 110.549 -1.460 0.030 0.636
H21 C2 #7 H22 5 1 5 0 108.550 108.836 -0.286 0.001 0.516
C2 C3 #8 C4 1 1 1 0 106.585 109.608 -3.023 0.174 0.851
C2 C3 #8 H31 1 1 5 0 109.148 110.549 -1.401 0.028 0.636
C2 C3 #8 H32 1 1 5 0 110.165 110.549 -0.384 0.002 0.636
C4 C3 #8 H31 1 1 5 0 110.516 110.549 -0.033 0.000 0.636
C4 C3 #8 H32 1 1 5 0 111.766 110.549 1.217 0.020 0.636
H31 C3 #8 H32 5 1 5 0 108.628 108.836 -0.208 0.000 0.516
P1 C4 #9 O4 25 1 6 0 106.717 103.598 3.119 0.244 1.171
P1 C4 #9 C3 25 1 1 0 104.688 112.356 -7.668 1.091 0.803
P1 C4 #9 C6 25 1 1 0 115.411 112.356 3.055 0.161 0.803
O4 C4 #9 C3 6 1 1 0 108.687 108.133 0.554 0.007 0.992
O4 C4 #9 C6 6 1 1 0 108.127 108.133 -0.006 0.000 0.992
C3 C4 #9 C6 1 1 1 0 112.885 109.608 3.277 0.196 0.851
C1 C5 #10 H51 1 1 5 0 110.323 110.549 -0.226 0.001 0.636
C1 C5 #10 H52 1 1 5 0 111.355 110.549 0.806 0.009 0.636
C1 C5 #10 H53 1 1 5 0 111.154 110.549 0.605 0.005 0.636
H51 C5 #10 H52 5 1 5 0 107.866 108.836 -0.970 0.011 0.516
H51 C5 #10 H53 5 1 5 0 107.059 108.836 -1.777 0.036 0.516
H52 C5 #10 H53 5 1 5 0 108.932 108.836 0.096 0.000 0.516
C4 C6 #11 H61 1 1 5 0 111.095 110.549 0.546 0.004 0.636
C4 C6 #11 H62 1 1 5 0 110.330 110.549 -0.219 0.001 0.636
C4 C6 #11 H63 1 1 5 0 111.556 110.549 1.007 0.014 0.636
H61 C6 #11 H62 5 1 5 0 107.055 108.836 -1.781 0.036 0.516
H61 C6 #11 H63 5 1 5 0 108.763 108.836 -0.073 0.000 0.516
H62 C6 #11 H63 5 1 5 0 107.881 108.836 -0.955 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 12.4978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 P1 #1 O2 6 25 32 0 112.829 3.141 -0.013 -0.030 0.300
O2 P1 #1 O1 32 25 6 0 112.829 3.141 -0.014 -0.033 0.300
O1 P1 #1 C1 6 25 1 0 104.079 5.791 -0.013 -0.055 0.300
C1 P1 #1 O1 1 25 6 0 104.079 5.791 0.007 0.030 0.300
O1 P1 #1 C4 6 25 1 0 107.453 9.165 -0.013 -0.087 0.300
C4 P1 #1 O1 1 25 6 0 107.453 9.165 0.007 0.050 0.300
O2 P1 #1 C1 32 25 1 0 119.296 11.405 -0.014 -0.120 0.300
C1 P1 #1 O2 1 25 32 0 119.296 11.405 0.007 0.059 0.300
O2 P1 #1 C4 32 25 1 0 114.646 6.755 -0.014 -0.071 0.300
C4 P1 #1 O2 1 25 32 0 114.646 6.755 0.007 0.037 0.300
C1 P1 #1 C4 1 25 1 0 96.759 -2.399 0.007 -0.012 0.300
C4 P1 #1 C1 1 25 1 0 96.759 -2.399 0.007 -0.013 0.300
P1 O1 #2 H1 25 6 24 0 113.151 -5.382 -0.013 0.060 0.350
H1 O1 #2 P1 24 6 25 0 113.151 -5.382 -0.001 0.001 0.050
C1 O3 #4 H3 1 6 21 0 106.610 0.107 0.022 0.002 0.256
H3 O3 #4 C1 21 6 1 0 106.610 0.107 0.010 0.000 0.143
C4 O4 #5 H4 1 6 21 0 107.333 0.830 0.019 0.010 0.256
H4 O4 #5 C4 21 6 1 0 107.333 0.830 0.008 0.002 0.143
P1 C1 #6 O3 25 1 6 0 107.449 3.851 0.007 0.033 0.500
O3 C1 #6 P1 6 1 25 0 107.449 3.851 0.022 0.064 0.300
P1 C1 #6 C2 25 1 1 0 104.719 -7.637 0.007 -0.066 0.500
C2 C1 #6 P1 1 1 25 0 104.719 -7.637 0.033 -0.189 0.300
P1 C1 #6 C5 25 1 1 0 114.756 2.400 0.007 0.021 0.500
C5 C1 #6 P1 1 1 25 0 114.756 2.400 0.007 0.013 0.300
O3 C1 #6 C2 6 1 1 0 108.364 0.231 0.022 0.005 0.417
C2 C1 #6 O3 1 1 6 0 108.364 0.231 0.033 0.003 0.173
O3 C1 #6 C5 6 1 1 0 108.455 0.322 0.022 0.007 0.417
C5 C1 #6 O3 1 1 6 0 108.455 0.322 0.007 0.001 0.173
C2 C1 #6 C5 1 1 1 0 112.803 3.195 0.033 0.054 0.206
C5 C1 #6 C2 1 1 1 0 112.803 3.195 0.007 0.011 0.206
C1 C2 #7 C3 1 1 1 0 106.735 -2.873 0.033 -0.049 0.206
C3 C2 #7 C1 1 1 1 0 106.735 -2.873 0.034 -0.051 0.206
C1 C2 #7 H21 1 1 5 0 111.757 1.208 0.033 0.023 0.227
H21 C2 #7 C1 5 1 1 0 111.757 1.208 0.002 0.000 0.070
C1 C2 #7 H22 1 1 5 0 110.490 -0.059 0.033 -0.001 0.227
H22 C2 #7 C1 5 1 1 0 110.490 -0.059 0.003 0.000 0.070
C3 C2 #7 H21 1 1 5 0 110.188 -0.361 0.034 -0.007 0.227
H21 C2 #7 C3 5 1 1 0 110.188 -0.361 0.002 0.000 0.070
C3 C2 #7 H22 1 1 5 0 109.089 -1.460 0.034 -0.028 0.227
H22 C2 #7 C3 5 1 1 0 109.089 -1.460 0.003 -0.001 0.070
H21 C2 #7 H22 5 1 5 0 108.550 -0.286 0.002 0.000 0.115
H22 C2 #7 H21 5 1 5 0 108.550 -0.286 0.003 0.000 0.115
C2 C3 #8 C4 1 1 1 0 106.585 -3.023 0.034 -0.053 0.206
C4 C3 #8 C2 1 1 1 0 106.585 -3.023 0.032 -0.050 0.206
C2 C3 #8 H31 1 1 5 0 109.148 -1.401 0.034 -0.027 0.227
H31 C3 #8 C2 5 1 1 0 109.148 -1.401 0.003 -0.001 0.070
C2 C3 #8 H32 1 1 5 0 110.165 -0.384 0.034 -0.007 0.227
H32 C3 #8 C2 5 1 1 0 110.165 -0.384 0.002 0.000 0.070
C4 C3 #8 H31 1 1 5 0 110.516 -0.033 0.032 -0.001 0.227
H31 C3 #8 C4 5 1 1 0 110.516 -0.033 0.003 0.000 0.070
C4 C3 #8 H32 1 1 5 0 111.766 1.217 0.032 0.022 0.227
H32 C3 #8 C4 5 1 1 0 111.766 1.217 0.002 0.000 0.070
H31 C3 #8 H32 5 1 5 0 108.628 -0.208 0.003 0.000 0.115
H32 C3 #8 H31 5 1 5 0 108.628 -0.208 0.002 0.000 0.115
P1 C4 #9 O4 25 1 6 0 106.717 3.119 0.007 0.028 0.500
O4 C4 #9 P1 6 1 25 0 106.717 3.119 0.019 0.046 0.300
P1 C4 #9 C3 25 1 1 0 104.688 -7.668 0.007 -0.070 0.500
C3 C4 #9 P1 1 1 25 0 104.688 -7.668 0.032 -0.183 0.300
P1 C4 #9 C6 25 1 1 0 115.411 3.055 0.007 0.028 0.500
C6 C4 #9 P1 1 1 25 0 115.411 3.055 0.008 0.018 0.300
O4 C4 #9 C3 6 1 1 0 108.687 0.554 0.019 0.011 0.417
C3 C4 #9 O4 1 1 6 0 108.687 0.554 0.032 0.008 0.173
O4 C4 #9 C6 6 1 1 0 108.127 -0.006 0.019 0.000 0.417
C6 C4 #9 O4 1 1 6 0 108.127 -0.006 0.008 0.000 0.173
C3 C4 #9 C6 1 1 1 0 112.885 3.277 0.032 0.054 0.206
C6 C4 #9 C3 1 1 1 0 112.885 3.277 0.008 0.013 0.206
C1 C5 #10 H51 1 1 5 0 110.323 -0.226 0.007 -0.001 0.227
H51 C5 #10 C1 5 1 1 0 110.323 -0.226 0.002 0.000 0.070
C1 C5 #10 H52 1 1 5 0 111.355 0.806 0.007 0.003 0.227
H52 C5 #10 C1 5 1 1 0 111.355 0.806 0.001 0.000 0.070
C1 C5 #10 H53 1 1 5 0 111.154 0.605 0.007 0.002 0.227
H53 C5 #10 C1 5 1 1 0 111.154 0.605 0.002 0.000 0.070
H51 C5 #10 H52 5 1 5 0 107.866 -0.970 0.002 -0.001 0.115
H52 C5 #10 H51 5 1 5 0 107.866 -0.970 0.001 0.000 0.115
H51 C5 #10 H53 5 1 5 0 107.059 -1.777 0.002 -0.001 0.115
H53 C5 #10 H51 5 1 5 0 107.059 -1.777 0.002 -0.001 0.115
H52 C5 #10 H53 5 1 5 0 108.932 0.096 0.001 0.000 0.115
H53 C5 #10 H52 5 1 5 0 108.932 0.096 0.002 0.000 0.115
C4 C6 #11 H61 1 1 5 0 111.095 0.546 0.008 0.002 0.227
H61 C6 #11 C4 5 1 1 0 111.095 0.546 0.002 0.000 0.070
C4 C6 #11 H62 1 1 5 0 110.330 -0.219 0.008 -0.001 0.227
H62 C6 #11 C4 5 1 1 0 110.330 -0.219 0.002 0.000 0.070
C4 C6 #11 H63 1 1 5 0 111.556 1.007 0.008 0.004 0.227
H63 C6 #11 C4 5 1 1 0 111.556 1.007 0.001 0.000 0.070
H61 C6 #11 H62 5 1 5 0 107.055 -1.781 0.002 -0.001 0.115
H62 C6 #11 H61 5 1 5 0 107.055 -1.781 0.002 -0.001 0.115
H61 C6 #11 H63 5 1 5 0 108.763 -0.073 0.002 0.000 0.115
H63 C6 #11 H61 5 1 5 0 108.763 -0.073 0.001 0.000 0.115
H62 C6 #11 H63 5 1 5 0 107.881 -0.955 0.002 -0.001 0.115
H63 C6 #11 H62 5 1 5 0 107.881 -0.955 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4879
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 C1 #6 O3 #4 H3 25 1 6 21 0 20.681 0.147 0.000 0.000 0.200
P1 C1 #6 C2 #7 C3 25 1 1 1 5 36.681 0.388 0.200 -0.800 1.500
P1 C1 #6 C2 #7 H21 25 1 1 5 0 157.211 0.093 0.000 0.000 0.295
P1 C1 #6 C2 #7 H22 25 1 1 5 0 -81.804 0.086 0.000 0.000 0.295
P1 C1 #6 C5 #10 H51 25 1 1 5 0 -60.580 0.000 0.000 0.000 0.295
P1 C1 #6 C5 #10 H52 25 1 1 5 0 59.161 0.000 0.000 0.000 0.295
P1 C1 #6 C5 #10 H53 25 1 1 5 0 -179.183 0.000 0.000 0.000 0.295
P1 C4 #9 O4 #5 H4 25 1 6 21 0 34.634 0.076 0.000 0.000 0.200
P1 C4 #9 C3 #8 C2 25 1 1 1 5 37.298 0.356 0.200 -0.800 1.500
P1 C4 #9 C3 #8 H31 25 1 1 5 0 -81.183 0.082 0.000 0.000 0.295
P1 C4 #9 C3 #8 H32 25 1 1 5 0 157.710 0.090 0.000 0.000 0.295
P1 C4 #9 C6 #11 H61 25 1 1 5 0 -177.218 0.002 0.000 0.000 0.295
P1 C4 #9 C6 #11 H62 25 1 1 5 0 -58.653 0.000 0.000 0.000 0.295
P1 C4 #9 C6 #11 H63 25 1 1 5 0 61.243 0.000 0.000 0.000 0.295
O1 P1 #1 C1 #6 O3 6 25 1 6 0 -7.883 0.287 0.000 0.000 0.300
O1 P1 #1 C1 #6 C2 6 25 1 1 0 -122.973 0.298 0.000 0.000 0.300
O1 P1 #1 C1 #6 C5 6 25 1 1 0 112.805 0.289 0.000 0.000 0.300
O1 P1 #1 C4 #9 O4 6 25 1 6 0 -151.718 0.137 0.000 0.000 0.300
O1 P1 #1 C4 #9 C3 6 25 1 1 0 93.159 0.175 0.000 0.000 0.300
O1 P1 #1 C4 #9 C6 6 25 1 1 0 -31.564 0.138 0.000 0.000 0.300
O2 P1 #1 O1 #2 H1 32 25 6 24 0 -41.804 -6.561 -5.891 -3.332 0.290
O2 P1 #1 C1 #6 O3 32 25 1 6 0 -134.708 0.258 0.000 0.000 0.300
O2 P1 #1 C1 #6 C2 32 25 1 1 0 110.202 0.458 0.000 0.288 0.218
O2 P1 #1 C1 #6 C5 32 25 1 1 0 -14.021 0.207 0.000 0.288 0.218
O2 P1 #1 C4 #9 O4 32 25 1 6 0 -25.439 0.185 0.000 0.000 0.300
O2 P1 #1 C4 #9 C3 32 25 1 1 0 -140.562 0.277 0.000 0.288 0.218
O2 P1 #1 C4 #9 C6 32 25 1 1 0 94.715 0.422 0.000 0.288 0.218
O3 C1 #6 P1 #1 C4 6 1 25 1 0 102.060 0.239 0.000 0.000 0.300
O3 C1 #6 C2 #7 C3 6 1 1 1 0 -77.768 1.357 -0.688 1.757 0.477
O3 C1 #6 C2 #7 H21 6 1 1 5 0 42.763 -0.020 -0.654 1.072 0.279
O3 C1 #6 C2 #7 H22 6 1 1 5 0 163.747 0.118 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H51 6 1 1 5 0 59.553 0.304 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H52 6 1 1 5 0 179.293 0.000 -0.654 1.072 0.279
O3 C1 #6 C5 #10 H53 6 1 1 5 0 -59.051 0.293 -0.654 1.072 0.279
O4 C4 #9 P1 #1 C1 6 1 25 1 0 101.182 0.233 0.000 0.000 0.300
O4 C4 #9 C3 #8 C2 6 1 1 1 0 -76.441 1.319 -0.688 1.757 0.477
O4 C4 #9 C3 #8 H31 6 1 1 5 0 165.078 0.101 -0.654 1.072 0.279
O4 C4 #9 C3 #8 H32 6 1 1 5 0 43.971 0.001 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H61 6 1 1 5 0 -57.838 0.268 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H62 6 1 1 5 0 60.728 0.329 -0.654 1.072 0.279
O4 C4 #9 C6 #11 H63 6 1 1 5 0 -179.377 0.000 -0.654 1.072 0.279
C1 P1 #1 O1 #2 H1 1 25 6 24 0 -172.567 0.024 0.000 0.000 0.650
C1 P1 #1 C4 #9 C3 1 25 1 1 5 -13.941 0.219 0.000 0.000 0.251
C1 P1 #1 C4 #9 C6 1 25 1 1 0 -138.664 0.091 0.000 -0.207 0.232
C1 C2 #7 C3 #8 C4 1 1 1 1 5 -49.008 -0.102 0.144 -0.547 1.126
C1 C2 #7 C3 #8 H31 1 1 1 5 0 70.367 -0.113 0.639 -0.630 0.264
C1 C2 #7 C3 #8 H32 1 1 1 5 0 -170.443 0.003 0.639 -0.630 0.264
C2 C1 #6 P1 #1 C4 1 1 25 1 5 -13.029 0.223 0.000 0.000 0.251
C2 C1 #6 O3 #4 H3 1 1 6 21 0 133.323 0.352 0.000 0.270 0.237
C2 C1 #6 C5 #10 H51 1 1 1 5 0 179.592 0.000 0.639 -0.630 0.264
C2 C1 #6 C5 #10 H52 1 1 1 5 0 -60.667 -0.003 0.639 -0.630 0.264
C2 C1 #6 C5 #10 H53 1 1 1 5 0 60.989 -0.007 0.639 -0.630 0.264
C2 C3 #8 C4 #9 C6 1 1 1 1 0 163.607 0.114 0.103 0.681 0.332
C3 C2 #7 C1 #6 C5 1 1 1 1 0 162.140 0.134 0.103 0.681 0.332
C3 C4 #9 O4 #5 H4 1 1 6 21 0 147.032 0.217 0.000 0.270 0.237
C3 C4 #9 C6 #11 H61 1 1 1 5 0 62.436 -0.027 0.639 -0.630 0.264
C3 C4 #9 C6 #11 H62 1 1 1 5 0 -178.998 0.000 0.639 -0.630 0.264
C3 C4 #9 C6 #11 H63 1 1 1 5 0 -59.103 0.020 0.639 -0.630 0.264
C4 P1 #1 O1 #2 H1 1 25 6 24 0 85.543 0.250 0.000 0.000 0.650
C4 P1 #1 C1 #6 C5 1 25 1 1 0 -137.252 0.092 0.000 -0.207 0.232
C4 C3 #8 C2 #7 H21 1 1 1 5 0 -170.538 0.003 0.639 -0.630 0.264
C4 C3 #8 C2 #7 H22 1 1 1 5 0 70.389 -0.113 0.639 -0.630 0.264
C5 C1 #6 O3 #4 H3 1 1 6 21 0 -103.906 0.452 0.000 0.270 0.237
C5 C1 #6 C2 #7 H21 1 1 1 5 0 -77.329 -0.159 0.639 -0.630 0.264
C5 C1 #6 C2 #7 H22 1 1 1 5 0 43.655 0.296 0.639 -0.630 0.264
C6 C4 #9 O4 #5 H4 1 1 6 21 0 -90.100 0.389 0.000 0.270 0.237
C6 C4 #9 C3 #8 H31 1 1 1 5 0 45.126 0.267 0.639 -0.630 0.264
C6 C4 #9 C3 #8 H32 1 1 1 5 0 -75.981 -0.153 0.639 -0.630 0.264
H21 C2 #7 C3 #8 H31 5 1 1 5 0 -51.164 -0.593 0.284 -1.386 0.314
H21 C2 #7 C3 #8 H32 5 1 1 5 0 68.026 -0.983 0.284 -1.386 0.314
H22 C2 #7 C3 #8 H31 5 1 1 5 0 -170.237 -0.018 0.284 -1.386 0.314
H22 C2 #7 C3 #8 H32 5 1 1 5 0 -51.047 -0.590 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.7165
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.075 6.309 25.192 -18.883 56.239 -3.473
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #2 2.657 1.258 2.268 -1.010 48.249 3.558 0.076
O3 #4 O2 #3 3.872 -0.064 0.029 -0.093 30.223 3.590 0.076
O4 #5 O1 #2 3.923 -0.059 0.021 -0.080 32.871 3.558 0.076
O4 #5 O2 #3 2.918 0.340 0.926 -0.585 39.949 3.590 0.076
C1 #6 O4 #5 3.477 -0.043 0.188 -0.231 -13.445 3.771 0.068
C2 #7 O1 #2 3.741 -0.068 0.075 -0.143 0.000 3.771 0.068
C2 #7 O2 #3 3.730 -0.069 0.086 -0.155 0.000 3.795 0.069
C2 #7 O4 #5 3.008 0.423 1.011 -0.588 0.000 3.771 0.068
C3 #8 O1 #2 3.479 -0.043 0.187 -0.230 0.000 3.771 0.068
C3 #8 O2 #3 3.900 -0.067 0.049 -0.115 0.000 3.795 0.069
C3 #8 O3 #4 3.023 0.388 0.958 -0.570 0.000 3.771 0.068
C4 #9 O3 #4 3.499 -0.047 0.174 -0.221 -13.361 3.771 0.068
C5 #10 O1 #2 3.758 -0.068 0.071 -0.139 0.000 3.771 0.068
C5 #10 O2 #3 3.201 0.134 0.552 -0.418 0.000 3.795 0.069
C5 #10 C3 #8 3.831 -0.066 0.096 -0.162 0.000 3.938 0.068
C5 #10 C4 #9 3.987 -0.067 0.058 -0.125 0.000 3.938 0.068
C6 #11 O1 #2 3.062 0.309 0.834 -0.526 0.000 3.771 0.068
C6 #11 O2 #3 3.686 -0.067 0.100 -0.167 0.000 3.795 0.069
C6 #11 C1 #6 4.004 -0.067 0.055 -0.122 0.000 3.938 0.068
C6 #11 C2 #7 3.833 -0.066 0.095 -0.162 0.000 3.938 0.068
H1 #12 C4 #9 3.173 -0.032 0.050 -0.081 10.819 3.276 0.033
H1 #12 C6 #11 3.103 -0.029 0.066 -0.094 0.000 3.276 0.033
H3 #13 P1 #1 2.443 0.731 1.463 -0.732 38.803 3.174 0.067
H3 #13 O1 #2 1.923 0.173 0.364 -0.191 -51.931 2.469 0.019
H3 #13 C2 #7 3.127 -0.030 0.060 -0.090 0.000 3.276 0.033
H3 #13 C3 #8 3.418 -0.031 0.019 -0.050 0.000 3.276 0.033
H3 #13 C4 #9 3.539 -0.028 0.012 -0.040 10.364 3.276 0.033
H3 #13 C5 #10 2.905 0.002 0.147 -0.145 0.000 3.276 0.033
H4 #14 P1 #1 2.509 0.486 1.103 -0.617 37.802 3.174 0.067
H4 #14 O2 #3 2.296 -0.011 0.053 -0.064 -39.638 2.494 0.019
H4 #14 C2 #7 3.562 -0.027 0.011 -0.038 0.000 3.276 0.033
H4 #14 C3 #8 3.199 -0.033 0.045 -0.077 0.000 3.276 0.033
H4 #14 C6 #11 2.793 0.047 0.234 -0.187 0.000 3.276 0.033
H21 #15 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061
H21 #15 O3 #4 2.574 0.354 0.726 -0.371 0.000 3.325 0.035
H21 #15 C4 #9 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028
H21 #15 C5 #10 2.964 0.096 0.295 -0.198 0.000 3.599 0.028
H22 #16 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061
H22 #16 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035
H22 #16 O4 #5 2.751 0.109 0.351 -0.242 0.000 3.325 0.035
H22 #16 C4 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H22 #16 C5 #10 2.690 0.456 0.825 -0.369 0.000 3.599 0.028
H31 #17 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061
H31 #17 O1 #2 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035
H31 #17 O3 #4 2.770 0.094 0.325 -0.231 0.000 3.325 0.035
H31 #17 O4 #5 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035
H31 #17 C1 #6 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H31 #17 C6 #11 2.701 0.432 0.792 -0.360 0.000 3.599 0.028
H31 #17 H21 #15 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H31 #17 H22 #16 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H32 #18 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061
H32 #18 O4 #5 2.586 0.331 0.691 -0.360 0.000 3.325 0.035
H32 #18 C1 #6 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028
H32 #18 C6 #11 2.954 0.103 0.306 -0.203 0.000 3.599 0.028
H32 #18 H21 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H32 #18 H22 #16 2.446 0.074 0.227 -0.152 0.000 2.970 0.022
H51 #19 P1 #1 3.028 0.021 0.304 -0.283 0.000 3.449 0.061
H51 #19 O1 #2 3.639 -0.028 0.011 -0.039 0.000 3.325 0.035
H51 #19 O2 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034
H51 #19 O3 #4 2.651 0.222 0.529 -0.307 0.000 3.325 0.035
H51 #19 C2 #7 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H51 #19 H3 #13 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021
H52 #20 P1 #1 3.031 0.019 0.300 -0.281 0.000 3.449 0.061
H52 #20 O2 #3 3.010 -0.004 0.140 -0.143 0.000 3.368 0.034
H52 #20 O3 #4 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035
H52 #20 C2 #7 2.818 0.237 0.511 -0.274 0.000 3.599 0.028
H52 #20 H22 #16 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H53 #21 P1 #1 3.777 -0.048 0.019 -0.067 0.000 3.449 0.061
H53 #21 O3 #4 2.659 0.211 0.511 -0.301 0.000 3.325 0.035
H53 #21 C2 #7 2.818 0.237 0.512 -0.274 0.000 3.599 0.028
H53 #21 H21 #15 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022
H53 #21 H22 #16 2.984 -0.022 0.020 -0.042 0.000 2.970 0.022
H61 #22 P1 #1 3.785 -0.048 0.018 -0.066 0.000 3.449 0.061
H61 #22 O4 #5 2.642 0.235 0.549 -0.314 0.000 3.325 0.035
H61 #22 C3 #8 2.830 0.222 0.489 -0.267 0.000 3.599 0.028
H61 #22 H31 #17 3.022 -0.021 0.017 -0.039 0.000 2.970 0.022
H61 #22 H32 #18 2.822 -0.019 0.041 -0.060 0.000 2.970 0.022
H62 #23 P1 #1 3.026 0.022 0.306 -0.284 0.000 3.449 0.061
H62 #23 O1 #2 3.189 -0.033 0.060 -0.093 0.000 3.325 0.035
H62 #23 O2 #3 3.483 -0.033 0.022 -0.055 0.000 3.368 0.034
H62 #23 O4 #5 2.653 0.219 0.524 -0.305 0.000 3.325 0.035
H62 #23 C3 #8 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H62 #23 H1 #12 2.913 -0.020 0.012 -0.032 0.000 2.792 0.021
H62 #23 H4 #14 2.690 -0.020 0.034 -0.054 0.000 2.792 0.021
H63 #24 P1 #1 3.066 0.001 0.262 -0.261 0.000 3.449 0.061
H63 #24 O1 #2 2.757 0.104 0.343 -0.239 0.000 3.325 0.035
H63 #24 O4 #5 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035
H63 #24 C3 #8 2.810 0.247 0.526 -0.279 0.000 3.599 0.028
H63 #24 H1 #12 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021
H63 #24 H31 #17 2.522 0.035 0.160 -0.125 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K) 981051408
New Structure Name/Conformational Index: CUVJOS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 NR+ C3 #3 CR H11 #4 HNR
H21 #5 HNR H12 #6 HNR+ H22 #7 HNR+ H13 #8 HC
H23 #9 HC H33 #10 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 34 C3 #3 1 H11 #4 23
H21 #5 23 H12 #6 36 H22 #7 36 H13 #8 5
H23 #9 5 H33 #10 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H11 #4 0.000
H21 #5 0.000 H12 #6 0.000 H22 #7 0.000 H13 #8 0.000
H23 #9 0.000 H33 #10 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.482 N2 #2 -0.641 C3 #3 0.503 H11 #4 0.360
H21 #5 0.360 H12 #6 0.450 H22 #7 0.450 H13 #8 0.000
H23 #9 0.000 H33 #10 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 97.11218
Bond Stretching 0.80719
Angle Bending 1.87557
Out-of-Plane Bending 0.00000
Stretch-Bend 0.71302
Bond Torsion
Rotatable Bonds 0.04199
Ring Bonds 0.00000
Total Torsion 0.04199
Nonbonded
vdW Repulsion 3.73346
vdW Attraction -2.22553
Net vdW 1.50793
Electrostatic 92.16648
RMS gradient = 2.22E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 34 0 1.432 1.386 0.046 0.527 3.775
N1 #1 H11 #4 8 23 0 1.030 1.019 0.011 0.057 6.490
N1 #1 H21 #5 8 23 0 1.030 1.019 0.011 0.056 6.490
N2 #2 C3 #3 34 1 0 1.500 1.480 0.020 0.103 3.844
N2 #2 H12 #6 34 36 0 1.036 1.028 0.008 0.028 6.163
N2 #2 H22 #7 34 36 0 1.037 1.028 0.009 0.035 6.163
C3 #3 H13 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 H23 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #3 H33 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.8072
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 34 8 23 0 113.893 109.000 4.893 0.410 0.808
N2 N1 #1 H21 34 8 23 0 114.179 109.000 5.179 0.458 0.808
H11 N1 #1 H21 23 8 23 0 105.062 105.998 -0.936 0.012 0.595
N1 N2 #2 C3 8 34 1 0 109.374 106.399 2.975 0.253 1.330
N1 N2 #2 H12 8 34 36 0 112.770 109.753 3.017 0.155 0.796
N1 N2 #2 H22 8 34 36 0 110.775 109.753 1.022 0.018 0.796
C3 N2 #2 H12 1 34 36 0 109.781 111.206 -1.425 0.026 0.576
C3 N2 #2 H22 1 34 36 0 107.829 111.206 -3.377 0.147 0.576
H12 N2 #2 H22 36 34 36 0 106.163 107.787 -1.624 0.034 0.578
N2 C3 #3 H13 34 1 5 0 108.563 106.224 2.339 0.103 0.872
N2 C3 #3 H23 34 1 5 0 108.483 106.224 2.259 0.096 0.872
N2 C3 #3 H33 34 1 5 0 107.031 106.224 0.807 0.012 0.872
H13 C3 #3 H23 5 1 5 0 111.786 108.836 2.950 0.096 0.516
H13 C3 #3 H33 5 1 5 0 110.424 108.836 1.588 0.028 0.516
H23 C3 #3 H33 5 1 5 0 110.399 108.836 1.563 0.027 0.516
TOTAL ANGLE STRAIN ENERGY = 1.8756
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 H11 34 8 23 0 113.893 4.893 0.046 0.170 0.300
H11 N1 #1 N2 23 8 34 0 113.893 4.893 0.011 0.014 0.100
N2 N1 #1 H21 34 8 23 0 114.179 5.179 0.046 0.180 0.300
H21 N1 #1 N2 23 8 34 0 114.179 5.179 0.011 0.014 0.100
H11 N1 #1 H21 23 8 23 0 105.062 -0.936 0.011 -0.005 0.190
H21 N1 #1 H11 23 8 23 0 105.062 -0.936 0.011 -0.005 0.190
N1 N2 #2 C3 8 34 1 0 109.374 2.975 0.046 0.103 0.300
C3 N2 #2 N1 1 34 8 0 109.374 2.975 0.020 0.044 0.300
N1 N2 #2 H12 8 34 36 0 112.770 3.017 0.046 0.105 0.300
H12 N2 #2 N1 36 34 8 0 112.770 3.017 0.008 0.006 0.100
N1 N2 #2 H22 8 34 36 0 110.775 1.022 0.046 0.035 0.300
H22 N2 #2 N1 36 34 8 0 110.775 1.022 0.009 0.002 0.100
C3 N2 #2 H12 1 34 36 0 109.781 -1.425 0.020 -0.011 0.160
H12 N2 #2 C3 36 34 1 0 109.781 -1.425 0.008 0.000 -0.009
C3 N2 #2 H22 1 34 36 0 107.829 -3.377 0.020 -0.027 0.160
H22 N2 #2 C3 36 34 1 0 107.829 -3.377 0.009 0.001 -0.009
H12 N2 #2 H22 36 34 36 0 106.163 -1.624 0.008 -0.003 0.087
H22 N2 #2 H12 36 34 36 0 106.163 -1.624 0.009 -0.003 0.087
N2 C3 #3 H13 34 1 5 0 108.563 2.339 0.020 0.040 0.342
H13 C3 #3 N2 5 1 34 0 108.563 2.339 0.000 0.000 -0.003
N2 C3 #3 H23 34 1 5 0 108.483 2.259 0.020 0.038 0.342
H23 C3 #3 N2 5 1 34 0 108.483 2.259 0.000 0.000 -0.003
N2 C3 #3 H33 34 1 5 0 107.031 0.807 0.020 0.014 0.342
H33 C3 #3 N2 5 1 34 0 107.031 0.807 -0.001 0.000 -0.003
H13 C3 #3 H23 5 1 5 0 111.786 2.950 0.000 0.000 0.115
H23 C3 #3 H13 5 1 5 0 111.786 2.950 0.000 0.000 0.115
H13 C3 #3 H33 5 1 5 0 110.424 1.588 0.000 0.000 0.115
H33 C3 #3 H13 5 1 5 0 110.424 1.588 -0.001 0.000 0.115
H23 C3 #3 H33 5 1 5 0 110.399 1.563 0.000 0.000 0.115
H33 C3 #3 H23 5 1 5 0 110.399 1.563 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7130
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 H11 H21 #5 34 8 23 23 -51.672 0.000 0.000
N2 N1 H21 H11 #4 34 8 23 23 51.834 0.000 0.000
H11 N1 H21 N2 #2 23 8 23 34 -47.967 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 H13 8 34 1 5 0 -59.551 0.000 0.000 0.000 0.250
N1 N2 #2 C3 #3 H23 8 34 1 5 0 62.121 0.001 0.000 0.000 0.250
N1 N2 #2 C3 #3 H33 8 34 1 5 0 -178.751 0.000 0.000 0.000 0.250
C3 N2 #2 N1 #1 H11 1 34 8 23 0 172.726 0.009 0.000 0.000 0.250
C3 N2 #2 N1 #1 H21 1 34 8 23 0 -66.581 0.007 0.000 0.000 0.250
H11 N1 #1 N2 #2 H12 23 8 34 36 0 -64.818 0.004 0.000 0.000 0.250
H11 N1 #1 N2 #2 H22 23 8 34 36 0 54.006 0.006 0.000 0.000 0.250
H21 N1 #1 N2 #2 H12 23 8 34 36 0 55.875 0.003 0.000 0.000 0.250
H21 N1 #1 N2 #2 H22 23 8 34 36 0 174.699 0.005 0.000 0.000 0.250
H12 N2 #2 C3 #3 H13 36 34 1 5 0 176.224 0.003 0.000 0.000 0.259
H12 N2 #2 C3 #3 H23 36 34 1 5 0 -62.104 0.001 0.000 0.000 0.259
H12 N2 #2 C3 #3 H33 36 34 1 5 0 57.024 0.002 0.000 0.000 0.259
H22 N2 #2 C3 #3 H13 36 34 1 5 0 60.983 0.000 0.000 0.000 0.259
H22 N2 #2 C3 #3 H23 36 34 1 5 0 -177.345 0.001 0.000 0.000 0.259
H22 N2 #2 C3 #3 H33 36 34 1 5 0 -58.217 0.001 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 0.0420
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
93.716 1.508 3.733 -2.226 92.166 0.042
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H11 #4 C3 #3 3.323 -0.033 0.028 -0.060 13.372 3.276 0.033
H21 #5 C3 #3 2.712 0.101 0.326 -0.225 16.326 3.276 0.033
H12 #6 H11 #4 2.469 -0.018 0.044 -0.063 16.014 2.614 0.022
H12 #6 H21 #5 2.424 -0.015 0.056 -0.071 16.311 2.614 0.022
H22 #7 H11 #4 2.381 -0.010 0.069 -0.079 16.596 2.614 0.022
H13 #8 N1 #1 2.622 0.774 1.258 -0.484 0.000 3.667 0.028
H13 #8 H22 #7 2.397 0.024 0.138 -0.114 0.000 2.792 0.021
H23 #9 N1 #1 2.642 0.710 1.172 -0.462 0.000 3.667 0.028
H23 #9 H21 #5 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021
H23 #9 H12 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021
H33 #10 N1 #1 3.317 -0.010 0.097 -0.107 0.000 3.667 0.028
H33 #10 H12 #6 2.376 0.032 0.153 -0.121 0.000 2.792 0.021
H33 #10 H22 #7 2.355 0.041 0.169 -0.128 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A 981051408
New Structure Name/Conformational Index: CUYRAP
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR O2 #2 O=CR O3 #3 OC=C O4 #4 OC=C
C2 #5 C5A C3 #6 C5B C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 C5A C9 #12 C5B
C10 #13 C=OR C11 #14 CR C12 #15 CR C13 #16 CR
H3 #17 HC H5 #18 HC H7 #19 HC H111 #20 HC
H112 #21 HC H121 #22 HC H122 #23 HC H131 #24 HC
H132 #25 HC H114 #26 HC H124 #27 HC H134 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 O2 #2 7 O3 #3 6 O4 #4 6
C2 #5 63 C3 #6 64 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 63 C9 #12 64
C10 #13 3 C11 #14 1 C12 #15 1 C13 #16 1
H3 #17 5 H5 #18 5 H7 #19 5 H111 #20 5
H112 #21 5 H121 #22 5 H122 #23 5 H131 #24 5
H132 #25 5 H114 #26 5 H124 #27 5 H134 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
H3 #17 0.000 H5 #18 0.000 H7 #19 0.000 H111 #20 0.000
H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000
H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.280 O2 #2 -0.570 O3 #3 -0.363 O4 #4 -0.363
C2 #5 0.055 C3 #6 -0.150 C4 #7 0.083 C5 #8 -0.150
C6 #9 0.083 C7 #10 -0.150 C8 #11 0.140 C9 #12 0.000
C10 #13 0.594 C11 #14 0.061 C12 #15 0.280 C13 #16 0.280
H3 #17 0.150 H5 #18 0.150 H7 #19 0.150 H111 #20 0.000
H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000
H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 43.42515
Bond Stretching 2.07418
Angle Bending 14.53572
Out-of-Plane Bending 0.00000
Stretch-Bend -0.54690
Bond Torsion
Rotatable Bonds 0.53776
Ring Bonds 0.00000
Total Torsion 0.53776
Nonbonded
vdW Repulsion 53.13210
vdW Attraction -26.73985
Net vdW 26.39225
Electrostatic 0.43213
RMS gradient = 2.85E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #5 59 63 0 1.369 1.360 0.009 0.036 5.787
O1 #1 C8 #11 59 63 0 1.360 1.360 0.000 0.000 5.787
O2 #2 C10 #13 7 3 0 1.231 1.222 0.009 0.080 12.950
O3 #3 C4 #7 6 37 0 1.368 1.376 -0.008 0.025 5.614
O3 #3 C12 #15 6 1 0 1.422 1.418 0.004 0.007 5.047
O4 #4 C6 #9 6 37 0 1.372 1.376 -0.004 0.007 5.614
O4 #4 C13 #16 6 1 0 1.423 1.418 0.005 0.010 5.047
C2 #5 C3 #6 63 64 0 1.383 1.377 0.006 0.019 7.118
C2 #5 C10 #13 63 3 1 1.449 1.423 0.026 0.261 5.468
C3 #6 C9 #12 64 64 0 1.423 1.418 0.005 0.009 4.313
C3 #6 H3 #17 64 5 0 1.081 1.080 0.001 0.000 5.506
C4 #7 C5 #8 37 37 0 1.406 1.374 0.032 0.386 5.573
C4 #7 C9 #12 37 64 0 1.409 1.379 0.030 0.368 6.161
C5 #8 C6 #9 37 37 0 1.404 1.374 0.030 0.346 5.573
C5 #8 H5 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C6 #9 C7 #10 37 37 0 1.396 1.374 0.022 0.190 5.573
C7 #10 C8 #11 37 63 0 1.393 1.372 0.021 0.183 6.095
C7 #10 H7 #19 37 5 0 1.081 1.084 -0.003 0.004 5.306
C8 #11 C9 #12 63 64 0 1.386 1.377 0.009 0.043 7.118
C10 #13 C11 #14 3 1 0 1.510 1.492 0.018 0.092 4.190
C11 #14 H111 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #14 H112 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #14 H114 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H121 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H124 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #16 H131 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #16 H132 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #16 H134 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.0742
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C8 63 59 63 0 107.672 106.313 1.359 0.051 1.273
C4 O3 #3 C12 37 6 1 0 117.044 102.846 14.198 4.280 1.075
C6 O4 #4 C13 37 6 1 0 116.846 102.846 14.000 4.168 1.075
O1 C2 #5 C3 59 63 64 0 109.182 110.108 -0.926 0.020 1.035
O1 C2 #5 C10 59 63 3 1 118.135 117.219 0.916 0.021 1.158
C3 C2 #5 C10 64 63 3 1 132.683 130.065 2.618 0.113 0.766
C2 C3 #6 C9 63 64 64 0 107.221 108.239 -1.018 0.020 0.866
C2 C3 #6 H3 63 64 5 0 126.742 126.170 0.572 0.004 0.501
C9 C3 #6 H3 64 64 5 0 126.037 127.405 -1.368 0.023 0.546
O3 C4 #7 C5 6 37 37 0 125.591 116.495 9.096 1.644 0.968
O3 C4 #7 C9 6 37 64 0 117.094 118.868 -1.774 0.080 1.139
C5 C4 #7 C9 37 37 64 0 117.315 112.567 4.748 0.202 0.423
C4 C5 #8 C6 37 37 37 0 122.053 119.977 2.076 0.062 0.669
C4 C5 #8 H5 37 37 5 0 120.870 120.571 0.299 0.001 0.563
C6 C5 #8 H5 37 37 5 0 117.077 120.571 -3.494 0.154 0.563
O4 C6 #9 C5 6 37 37 0 114.058 116.495 -2.437 0.128 0.968
O4 C6 #9 C7 6 37 37 0 125.205 116.495 8.710 1.512 0.968
C5 C6 #9 C7 37 37 37 0 120.737 119.977 0.760 0.008 0.669
C6 C7 #10 C8 37 37 63 0 116.170 111.243 4.927 0.246 0.478
C6 C7 #10 H7 37 37 5 0 124.062 120.571 3.491 0.147 0.563
C8 C7 #10 H7 63 37 5 0 119.768 121.238 -1.470 0.034 0.702
O1 C8 #11 C7 59 63 37 0 124.975 124.836 0.139 0.000 1.041
O1 C8 #11 C9 59 63 64 0 110.412 110.108 0.304 0.002 1.035
C7 C8 #11 C9 37 63 64 0 124.613 122.881 1.732 0.044 0.679
C3 C9 #12 C4 64 64 37 0 135.373 136.087 -0.714 0.010 0.854
C3 C9 #12 C8 64 64 63 0 105.514 108.239 -2.725 0.144 0.866
C4 C9 #12 C8 37 64 63 0 119.113 117.966 1.147 0.026 0.906
O2 C10 #13 C2 7 3 63 1 123.822 126.456 -2.634 0.160 1.036
O2 C10 #13 C11 7 3 1 0 119.828 124.410 -4.582 0.446 0.938
C2 C10 #13 C11 63 3 1 1 116.350 117.001 -0.651 0.008 0.909
C10 C11 #14 H111 3 1 5 0 110.099 108.385 1.714 0.041 0.650
C10 C11 #14 H112 3 1 5 0 110.097 108.385 1.712 0.041 0.650
C10 C11 #14 H114 3 1 5 0 109.519 108.385 1.134 0.018 0.650
H111 C11 #14 H112 5 1 5 0 110.311 108.836 1.475 0.024 0.516
H111 C11 #14 H114 5 1 5 0 108.386 108.836 -0.450 0.002 0.516
H112 C11 #14 H114 5 1 5 0 108.387 108.836 -0.449 0.002 0.516
O3 C12 #15 H121 6 1 5 0 107.760 108.577 -0.817 0.011 0.781
O3 C12 #15 H122 6 1 5 0 111.133 108.577 2.556 0.110 0.781
O3 C12 #15 H124 6 1 5 0 111.136 108.577 2.559 0.110 0.781
H121 C12 #15 H122 5 1 5 0 107.679 108.836 -1.157 0.015 0.516
H121 C12 #15 H124 5 1 5 0 107.672 108.836 -1.164 0.015 0.516
H122 C12 #15 H124 5 1 5 0 111.269 108.836 2.433 0.066 0.516
O4 C13 #16 H131 6 1 5 0 107.761 108.577 -0.816 0.011 0.781
O4 C13 #16 H132 6 1 5 0 111.116 108.577 2.539 0.108 0.781
O4 C13 #16 H134 6 1 5 0 111.117 108.577 2.540 0.109 0.781
H131 C13 #16 H132 5 1 5 0 107.715 108.836 -1.121 0.014 0.516
H131 C13 #16 H134 5 1 5 0 107.709 108.836 -1.127 0.014 0.516
H132 C13 #16 H134 5 1 5 0 111.236 108.836 2.400 0.064 0.516
TOTAL ANGLE STRAIN ENERGY = 14.5357
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C8 63 59 63 0 107.672 1.359 0.009 0.016 0.497
C8 O1 #1 C2 63 59 63 0 107.672 1.359 0.000 0.000 0.497
C4 O3 #3 C12 37 6 1 0 117.044 14.198 -0.008 -0.104 0.375
C12 O3 #3 C4 1 6 37 0 117.044 14.198 0.004 0.025 0.163
C6 O4 #4 C13 37 6 1 0 116.846 14.000 -0.004 -0.054 0.375
C13 O4 #4 C6 1 6 37 0 116.846 14.000 0.005 0.029 0.163
O1 C2 #5 C3 59 63 64 0 109.182 -0.926 0.009 -0.019 0.852
C3 C2 #5 O1 64 63 59 0 109.182 -0.926 0.006 -0.005 0.332
O1 C2 #5 C10 59 63 3 1 118.135 0.916 0.009 0.006 0.300
C10 C2 #5 O1 3 63 59 1 118.135 0.916 0.026 0.018 0.300
C3 C2 #5 C10 64 63 3 1 132.683 2.618 0.006 0.012 0.300
C10 C2 #5 C3 3 63 64 1 132.683 2.618 0.026 0.052 0.300
C2 C3 #6 C9 63 64 64 0 107.221 -1.018 0.006 -0.003 0.206
C9 C3 #6 C2 64 64 63 0 107.221 -1.018 0.005 0.000 0.030
C2 C3 #6 H3 63 64 5 0 126.742 0.572 0.006 0.003 0.345
H3 C3 #6 C2 5 64 63 0 126.742 0.572 0.001 0.000 0.086
C9 C3 #6 H3 64 64 5 0 126.037 -1.368 0.005 -0.007 0.369
H3 C3 #6 C9 5 64 64 0 126.037 -1.368 0.001 0.000 0.085
O3 C4 #7 C5 6 37 37 0 125.591 9.096 -0.008 -0.147 0.830
C5 C4 #7 O3 37 37 6 0 125.591 9.096 0.032 0.248 0.339
O3 C4 #7 C9 6 37 64 0 117.094 -1.774 -0.008 0.010 0.300
C9 C4 #7 O3 64 37 6 0 117.094 -1.774 0.030 -0.040 0.300
C5 C4 #7 C9 37 37 64 0 117.315 4.748 0.032 -0.087 -0.229
C9 C4 #7 C5 64 37 37 0 117.315 4.748 0.030 -0.081 -0.229
C4 C5 #8 C6 37 37 37 0 122.053 2.076 0.032 -0.069 -0.411
C6 C5 #8 C4 37 37 37 0 122.053 2.076 0.030 -0.065 -0.411
C4 C5 #8 H5 37 37 5 0 120.870 0.299 0.032 0.006 0.250
H5 C5 #8 C4 5 37 37 0 120.870 0.299 0.003 0.001 0.279
C6 C5 #8 H5 37 37 5 0 117.077 -3.494 0.030 -0.066 0.250
H5 C5 #8 C6 5 37 37 0 117.077 -3.494 0.003 -0.006 0.279
O4 C6 #9 C5 6 37 37 0 114.058 -2.437 -0.004 0.021 0.830
C5 C6 #9 O4 37 37 6 0 114.058 -2.437 0.030 -0.063 0.339
O4 C6 #9 C7 6 37 37 0 125.205 8.710 -0.004 -0.074 0.830
C7 C6 #9 O4 37 37 6 0 125.205 8.710 0.022 0.165 0.339
C5 C6 #9 C7 37 37 37 0 120.737 0.760 0.030 -0.024 -0.411
C7 C6 #9 C5 37 37 37 0 120.737 0.760 0.022 -0.017 -0.411
C6 C7 #10 C8 37 37 63 0 116.170 4.927 0.022 -0.048 -0.173
C8 C7 #10 C6 63 37 37 0 116.170 4.927 0.021 -0.055 -0.215
C6 C7 #10 H7 37 37 5 0 124.062 3.491 0.022 0.049 0.250
H7 C7 #10 C6 5 37 37 0 124.062 3.491 -0.003 -0.007 0.279
C8 C7 #10 H7 63 37 5 0 119.768 -1.470 0.021 -0.033 0.434
H7 C7 #10 C8 5 37 63 0 119.768 -1.470 -0.003 0.002 0.216
O1 C8 #11 C7 59 63 37 0 124.975 0.139 0.000 0.000 0.300
C7 C8 #11 O1 37 63 59 0 124.975 0.139 0.021 0.002 0.300
O1 C8 #11 C9 59 63 64 0 110.412 0.304 0.000 0.000 0.852
C9 C8 #11 O1 64 63 59 0 110.412 0.304 0.009 0.002 0.332
C7 C8 #11 C9 37 63 64 0 124.613 1.732 0.021 -0.004 -0.045
C9 C8 #11 C7 64 63 37 0 124.613 1.732 0.009 0.020 0.497
C3 C9 #12 C4 64 64 37 0 135.373 -0.714 0.005 -0.004 0.377
C4 C9 #12 C3 37 64 64 0 135.373 -0.714 0.030 -0.015 0.277
C3 C9 #12 C8 64 64 63 0 105.514 -2.725 0.005 -0.001 0.030
C8 C9 #12 C3 63 64 64 0 105.514 -2.725 0.009 -0.013 0.206
C4 C9 #12 C8 37 64 63 0 119.113 1.147 0.030 0.005 0.059
C8 C9 #12 C4 63 64 37 0 119.113 1.147 0.009 0.008 0.299
O2 C10 #13 C2 7 3 63 2 123.822 -2.634 0.009 -0.019 0.300
C2 C10 #13 O2 63 3 7 2 123.822 -2.634 0.026 -0.052 0.300
O2 C10 #13 C11 7 3 1 0 119.828 -4.582 0.009 -0.092 0.856
C11 C10 #13 O2 1 3 7 0 119.828 -4.582 0.018 -0.032 0.154
C2 C10 #13 C11 63 3 1 2 116.350 -0.651 0.026 -0.013 0.300
C11 C10 #13 C2 1 3 63 2 116.350 -0.651 0.018 -0.009 0.300
C10 C11 #14 H111 3 1 5 0 110.099 1.714 0.018 0.012 0.157
H111 C11 #14 C10 5 1 3 0 110.099 1.714 0.000 0.000 0.115
C10 C11 #14 H112 3 1 5 0 110.097 1.712 0.018 0.012 0.157
H112 C11 #14 C10 5 1 3 0 110.097 1.712 0.000 0.000 0.115
C10 C11 #14 H114 3 1 5 0 109.519 1.134 0.018 0.008 0.157
H114 C11 #14 C10 5 1 3 0 109.519 1.134 0.001 0.000 0.115
H111 C11 #14 H112 5 1 5 0 110.311 1.475 0.000 0.000 0.115
H112 C11 #14 H111 5 1 5 0 110.311 1.475 0.000 0.000 0.115
H111 C11 #14 H114 5 1 5 0 108.386 -0.450 0.000 0.000 0.115
H114 C11 #14 H111 5 1 5 0 108.386 -0.450 0.001 0.000 0.115
H112 C11 #14 H114 5 1 5 0 108.387 -0.449 0.000 0.000 0.115
H114 C11 #14 H112 5 1 5 0 108.387 -0.449 0.001 0.000 0.115
O3 C12 #15 H121 6 1 5 0 107.760 -0.817 0.004 -0.004 0.436
H121 C12 #15 O3 5 1 6 0 107.760 -0.817 0.001 0.000 0.013
O3 C12 #15 H122 6 1 5 0 111.133 2.556 0.004 0.012 0.436
H122 C12 #15 O3 5 1 6 0 111.133 2.556 0.002 0.000 0.013
O3 C12 #15 H124 6 1 5 0 111.136 2.559 0.004 0.012 0.436
H124 C12 #15 O3 5 1 6 0 111.136 2.559 0.002 0.000 0.013
H121 C12 #15 H122 5 1 5 0 107.679 -1.157 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 107.679 -1.157 0.002 -0.001 0.115
H121 C12 #15 H124 5 1 5 0 107.672 -1.164 0.001 0.000 0.115
H124 C12 #15 H121 5 1 5 0 107.672 -1.164 0.002 -0.001 0.115
H122 C12 #15 H124 5 1 5 0 111.269 2.433 0.002 0.001 0.115
H124 C12 #15 H122 5 1 5 0 111.269 2.433 0.002 0.001 0.115
O4 C13 #16 H131 6 1 5 0 107.761 -0.816 0.005 -0.005 0.436
H131 C13 #16 O4 5 1 6 0 107.761 -0.816 0.001 0.000 0.013
O4 C13 #16 H132 6 1 5 0 111.116 2.539 0.005 0.014 0.436
H132 C13 #16 O4 5 1 6 0 111.116 2.539 0.002 0.000 0.013
O4 C13 #16 H134 6 1 5 0 111.117 2.540 0.005 0.014 0.436
H134 C13 #16 O4 5 1 6 0 111.117 2.540 0.002 0.000 0.013
H131 C13 #16 H132 5 1 5 0 107.715 -1.121 0.001 0.000 0.115
H132 C13 #16 H131 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115
H131 C13 #16 H134 5 1 5 0 107.709 -1.127 0.001 0.000 0.115
H134 C13 #16 H131 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115
H132 C13 #16 H134 5 1 5 0 111.236 2.400 0.002 0.001 0.115
H134 C13 #16 H132 5 1 5 0 111.236 2.400 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.5469
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 C10 #13 59 63 64 3 0.000 0.000 0.050
O1 C2 C10 C3 #6 59 63 3 64 0.000 0.000 0.050
C3 C2 C10 O1 #1 64 63 3 59 0.000 0.000 0.050
C2 C3 C9 H3 #17 63 64 64 5 0.000 0.000 0.006
C2 C3 H3 C9 #12 63 64 5 64 0.000 0.000 0.006
C9 C3 H3 C2 #5 64 64 5 63 0.000 0.000 0.006
O3 C4 C5 C9 #12 6 37 37 64 0.000 0.000 0.035
O3 C4 C9 C5 #8 6 37 64 37 0.000 0.000 0.035
C5 C4 C9 O3 #3 37 37 64 6 0.000 0.000 0.035
C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
O4 C6 C5 C7 #10 6 37 37 37 0.000 0.000 0.048
O4 C6 C7 C5 #8 6 37 37 37 0.000 0.000 0.048
C5 C6 C7 O4 #4 37 37 37 6 0.000 0.000 0.048
C6 C7 C8 H7 #19 37 37 63 5 0.000 0.000 0.008
C6 C7 H7 C8 #11 37 37 5 63 0.000 0.000 0.008
C8 C7 H7 C6 #9 63 37 5 37 0.000 0.000 0.008
O1 C8 C7 C9 #12 59 63 37 64 0.000 0.000 0.050
O1 C8 C9 C7 #10 59 63 64 37 0.000 0.000 0.050
C7 C8 C9 O1 #1 37 63 64 59 0.000 0.000 0.050
C3 C9 C4 C8 #11 64 64 37 63 0.000 0.000 -0.011
C3 C9 C8 C4 #7 64 64 63 37 0.000 0.000 -0.011
C4 C9 C8 C3 #6 37 64 63 64 0.000 0.000 -0.011
O2 C10 C2 C11 #14 7 3 63 1 0.000 0.000 0.138
O2 C10 C11 C2 #5 7 3 1 63 0.000 0.000 0.138
C2 C10 C11 O2 #2 63 3 1 7 0.000 0.000 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #5 C3 #6 C9 59 63 64 64 0 -0.006 0.000 0.000 7.000 0.000
O1 C2 #5 C3 #6 H3 59 63 64 5 0 179.998 0.000 0.000 7.000 0.000
O1 C2 #5 C10 #13 O2 59 63 3 7 1 0.005 0.000 0.000 2.500 0.000
O1 C2 #5 C10 #13 C11 59 63 3 1 1 -179.995 0.000 0.000 2.500 0.000
O1 C8 #11 C7 #10 C6 59 63 37 37 0 179.996 0.000 0.000 7.000 0.000
O1 C8 #11 C7 #10 H7 59 63 37 5 0 -0.004 0.000 0.000 7.000 0.000
O1 C8 #11 C9 #12 C3 59 63 64 64 0 0.004 0.000 0.000 7.000 0.000
O1 C8 #11 C9 #12 C4 59 63 64 37 0 -179.998 0.000 0.000 7.000 0.000
O2 C10 #13 C2 #5 C3 7 3 63 64 1 179.996 0.000 0.000 2.500 0.000
O2 C10 #13 C11 #14 H111 7 3 1 5 0 -119.084 -0.597 0.659 -1.407 0.308
O2 C10 #13 C11 #14 H112 7 3 1 5 0 119.081 -0.597 0.659 -1.407 0.308
O2 C10 #13 C11 #14 H114 7 3 1 5 0 -0.001 0.967 0.659 -1.407 0.308
O3 C4 #7 C5 #8 C6 6 37 37 37 0 180.000 0.000 0.000 7.000 0.000
O3 C4 #7 C5 #8 H5 6 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
O3 C4 #7 C9 #12 C3 6 37 64 64 0 0.001 0.000 0.000 7.000 0.000
O3 C4 #7 C9 #12 C8 6 37 64 63 0 -179.997 0.000 0.000 7.000 0.000
O4 C6 #9 C5 #8 C4 6 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
O4 C6 #9 C5 #8 H5 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000
O4 C6 #9 C7 #10 C8 6 37 37 63 0 179.996 0.000 0.000 7.000 0.000
O4 C6 #9 C7 #10 H7 6 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
C2 O1 #1 C8 #11 C7 63 59 63 37 0 179.999 0.000 0.000 7.000 0.000
C2 O1 #1 C8 #11 C9 63 59 63 64 0 -0.007 0.000 0.000 7.000 0.000
C2 C3 #6 C9 #12 C4 63 64 64 37 0 -179.996 0.000 0.000 7.000 0.000
C2 C3 #6 C9 #12 C8 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000
C2 C10 #13 C11 #14 H111 63 3 1 5 2 60.916 0.382 0.000 0.500 0.350
C2 C10 #13 C11 #14 H112 63 3 1 5 2 -60.919 0.382 0.000 0.500 0.350
C2 C10 #13 C11 #14 H114 63 3 1 5 2 179.999 0.000 0.000 0.500 0.350
C3 C2 #5 O1 #1 C8 64 63 59 63 0 0.008 0.000 0.000 7.000 0.000
C3 C2 #5 C10 #13 C11 64 63 3 1 1 -0.004 0.000 0.000 2.500 0.000
C3 C9 #12 C4 #7 C5 64 64 37 37 0 180.000 0.000 0.000 7.000 0.000
C3 C9 #12 C8 #11 C7 64 64 63 37 0 179.997 0.000 0.000 7.000 0.000
C4 O3 #3 C12 #15 H121 37 6 1 5 0 -179.999 0.000 0.000 0.000 0.106
C4 O3 #3 C12 #15 H122 37 6 1 5 0 62.246 0.000 0.000 0.000 0.106
C4 O3 #3 C12 #15 H124 37 6 1 5 0 -62.252 0.000 0.000 0.000 0.106
C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C4 C9 #12 C3 #6 H3 37 64 64 5 0 0.000 0.000 0.000 7.000 0.000
C4 C9 #12 C8 #11 C7 37 64 63 37 0 -0.005 0.000 0.000 7.000 0.000
C5 C4 #7 O3 #3 C12 37 37 6 1 0 0.001 0.000 0.000 4.382 0.000
C5 C4 #7 C9 #12 C8 37 37 64 63 0 0.002 0.000 0.000 7.000 0.000
C5 C6 #9 O4 #4 C13 37 37 6 1 0 -180.000 0.000 0.000 4.382 0.000
C5 C6 #9 C7 #10 C8 37 37 37 63 0 0.000 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 O4 #4 C13 #16 H131 37 6 1 5 0 179.996 0.000 0.000 0.000 0.106
C6 O4 #4 C13 #16 H132 37 6 1 5 0 -62.215 0.000 0.000 0.000 0.106
C6 O4 #4 C13 #16 H134 37 6 1 5 0 62.214 0.000 0.000 0.000 0.106
C6 C5 #8 C4 #7 C9 37 37 37 64 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 C9 37 37 63 64 0 0.004 0.000 0.000 7.000 0.000
C7 C6 #9 O4 #4 C13 37 37 6 1 0 0.004 0.000 0.000 4.382 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 O1 #1 C2 #5 C10 63 59 63 3 0 -179.999 0.000 0.000 7.000 0.000
C8 C9 #12 C3 #6 H3 63 64 64 5 0 179.998 0.000 0.000 7.000 0.000
C9 C3 #6 C2 #5 C10 64 64 63 3 0 -179.998 0.000 0.000 7.000 0.000
C9 C4 #7 O3 #3 C12 64 37 6 1 0 -180.000 0.000 0.000 3.200 0.000
C9 C4 #7 C5 #8 H5 64 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 C8 #11 C7 #10 H7 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000
C10 C2 #5 C3 #6 H3 3 63 64 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.5378
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
27.362 26.392 53.132 -26.740 0.432 0.538
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.787 0.475 1.136 -0.661 14.013 3.493 0.076
C2 #5 O3 #3 4.352 -0.048 0.017 -0.065 -1.504 3.936 0.063
C3 #6 O2 #2 3.688 -0.050 0.130 -0.180 5.697 3.916 0.061
C3 #6 O3 #3 3.053 0.611 1.262 -0.651 4.365 3.936 0.063
C4 #7 O1 #1 3.572 -0.029 0.192 -0.222 -1.588 3.916 0.061
C4 #7 O4 #4 3.649 -0.043 0.162 -0.205 -2.013 3.936 0.063
C4 #7 C2 #5 3.658 0.036 0.366 -0.330 0.305 4.193 0.068
C5 #8 O1 #1 4.080 -0.057 0.036 -0.093 3.377 3.916 0.061
C5 #8 C2 #5 4.574 -0.055 0.022 -0.077 -0.592 4.193 0.068
C5 #8 C3 #6 3.803 -0.027 0.230 -0.256 1.454 4.193 0.068
C6 #9 O1 #1 3.658 -0.046 0.144 -0.190 -1.552 3.916 0.061
C6 #9 O3 #3 3.740 -0.055 0.119 -0.175 -1.965 3.936 0.063
C6 #9 C2 #5 4.541 -0.056 0.024 -0.080 0.328 4.193 0.068
C6 #9 C3 #6 4.181 -0.068 0.070 -0.138 -0.971 4.193 0.068
C7 #10 O3 #3 4.230 -0.053 0.025 -0.078 4.218 3.936 0.063
C7 #10 C2 #5 3.551 0.118 0.518 -0.400 -0.571 4.193 0.068
C7 #10 C3 #6 3.589 0.084 0.457 -0.373 1.540 4.193 0.068
C7 #10 C4 #7 2.864 3.103 4.689 -1.586 -1.058 4.193 0.068
C8 #11 O2 #2 4.119 -0.056 0.032 -0.087 -6.357 3.916 0.061
C8 #11 O3 #3 3.637 -0.041 0.169 -0.210 -3.428 3.936 0.063
C8 #11 O4 #4 3.670 -0.047 0.151 -0.198 -3.398 3.936 0.063
C8 #11 C5 #8 2.729 4.969 7.124 -2.155 -1.882 4.193 0.068
C9 #12 O4 #4 4.164 -0.056 0.030 -0.087 0.000 3.936 0.063
C9 #12 C6 #9 2.798 3.911 5.748 -1.837 0.000 4.193 0.068
C10 #13 C8 #11 3.565 0.041 0.371 -0.330 5.730 4.095 0.067
C10 #13 C9 #12 3.694 -0.020 0.242 -0.262 0.000 4.095 0.067
C11 #14 O1 #1 3.769 -0.066 0.062 -0.128 -1.114 3.747 0.067
C11 #14 C3 #6 3.076 0.953 1.775 -0.823 -0.729 4.075 0.067
C11 #14 C9 #12 4.445 -0.054 0.022 -0.075 0.000 4.075 0.067
C12 #15 C3 #6 4.472 -0.052 0.020 -0.072 -3.084 4.075 0.067
C12 #15 C5 #8 2.836 2.505 3.886 -1.381 -3.625 4.075 0.067
C12 #15 C6 #9 4.240 -0.063 0.040 -0.103 1.788 4.075 0.067
C12 #15 C9 #12 3.662 -0.015 0.252 -0.267 0.000 4.075 0.067
C13 #16 C5 #8 3.634 -0.004 0.276 -0.281 -2.839 4.075 0.067
C13 #16 C7 #10 2.822 2.634 4.058 -1.424 -3.642 4.075 0.067
C13 #16 C8 #11 4.209 -0.064 0.044 -0.108 3.056 4.075 0.067
H3 #17 O1 #1 3.288 -0.036 0.035 -0.071 -3.133 3.280 0.036
H3 #17 O3 #3 3.006 -0.012 0.124 -0.136 -5.908 3.325 0.035
H3 #17 C4 #7 3.064 0.123 0.319 -0.196 0.990 3.793 0.025
H3 #17 C8 #11 3.285 0.019 0.145 -0.125 1.568 3.793 0.025
H3 #17 C10 #13 3.019 0.077 0.260 -0.183 7.230 3.633 0.027
H3 #17 C11 #14 2.950 0.106 0.311 -0.204 1.013 3.599 0.028
H5 #18 O3 #3 2.766 0.097 0.331 -0.234 -4.810 3.325 0.035
H5 #18 O4 #4 2.475 0.607 1.085 -0.478 -5.364 3.325 0.035
H5 #18 C7 #10 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #18 C8 #11 3.814 -0.025 0.023 -0.047 1.805 3.793 0.025
H5 #18 C9 #12 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025
H5 #18 C12 #15 2.553 0.857 1.373 -0.516 5.358 3.599 0.028
H5 #18 C13 #16 3.896 -0.023 0.010 -0.033 3.535 3.599 0.028
H7 #19 O1 #1 2.715 0.111 0.359 -0.247 -3.783 3.280 0.036
H7 #19 O4 #4 2.802 0.070 0.285 -0.215 -4.749 3.325 0.035
H7 #19 C2 #5 4.023 -0.022 0.011 -0.033 0.673 3.793 0.025
H7 #19 C4 #7 3.944 -0.023 0.015 -0.038 1.029 3.793 0.025
H7 #19 C5 #8 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025
H7 #19 C9 #12 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025
H7 #19 C13 #16 2.592 0.722 1.191 -0.469 5.280 3.599 0.028
H111 #20 O2 #2 3.083 -0.029 0.079 -0.108 0.000 3.280 0.036
H111 #20 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025
H111 #20 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025
H111 #20 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H112 #21 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036
H112 #21 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025
H112 #21 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025
H112 #21 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022
H121 #22 C4 #7 3.281 0.020 0.146 -0.126 0.000 3.793 0.025
H121 #22 C5 #8 3.913 -0.024 0.016 -0.040 0.000 3.793 0.025
H122 #23 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025
H122 #23 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025
H122 #23 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025
H122 #23 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022
H131 #24 C6 #9 3.284 0.020 0.145 -0.126 0.000 3.793 0.025
H131 #24 C7 #10 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025
H132 #25 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025
H132 #25 C6 #9 2.705 0.708 1.145 -0.437 0.000 3.793 0.025
H132 #25 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H132 #25 H7 #19 2.390 0.116 0.292 -0.177 0.000 2.970 0.022
H114 #26 O2 #2 2.488 0.484 0.917 -0.433 0.000 3.280 0.036
H114 #26 C2 #5 3.431 -0.009 0.086 -0.094 0.000 3.793 0.025
H124 #27 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025
H124 #27 C5 #8 2.828 0.413 0.741 -0.329 0.000 3.793 0.025
H124 #27 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025
H124 #27 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022
H134 #28 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025
H134 #28 C6 #9 2.705 0.708 1.144 -0.437 0.000 3.793 0.025
H134 #28 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H134 #28 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CYANAMIDE (AT 108 DEG.K) 981051408
New Structure Name/Conformational Index: CYANAM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC%N N2 #2 NSP C1 #3 CSP H1 #4 HNC%
H2 #5 HNC%
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 N2 #2 42 C1 #3 4 H1 #4 28
H2 #5 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 H1 #4 0.000
H2 #5 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.966 N2 #2 -0.557 C1 #3 0.683 H1 #4 0.420
H2 #5 0.420
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -36.48458
Bond Stretching 0.06649
Angle Bending 0.16770
Out-of-Plane Bending 0.00000
Stretch-Bend 0.03118
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 0.00314
vdW Attraction -0.02082
Net vdW -0.01768
Electrostatic -36.73227
RMS gradient = 6.60E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #3 43 4 0 1.334 1.341 -0.007 0.028 6.947
N1 #1 H1 #4 43 28 0 1.024 1.028 -0.004 0.007 6.265
N1 #1 H2 #5 43 28 0 1.024 1.028 -0.004 0.007 6.265
N2 #2 C1 #3 42 4 0 1.155 1.160 -0.005 0.025 16.582
TOTAL BOND STRAIN ENERGY = 0.0665
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 4 43 28 0 119.602 122.000 -2.398 0.079 0.616
C1 N1 #1 H2 4 43 28 0 119.602 122.000 -2.398 0.079 0.616
H1 N1 #1 H2 28 43 28 0 112.684 112.596 0.088 0.000 0.477
N1 C1 #3 N2 43 4 42 0 179.095 180.000 -0.905 0.010 0.541
TOTAL ANGLE STRAIN ENERGY = 0.1677
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 H1 4 43 28 0 119.602 -2.398 -0.007 0.013 0.300
H1 N1 #1 C1 28 43 4 0 119.602 -2.398 -0.004 0.002 0.100
C1 N1 #1 H2 4 43 28 0 119.602 -2.398 -0.007 0.013 0.300
H2 N1 #1 C1 28 43 4 0 119.602 -2.398 -0.004 0.002 0.100
H1 N1 #1 H2 28 43 28 0 112.684 0.088 -0.004 0.000 0.150
H2 N1 #1 H1 28 43 28 0 112.684 0.088 -0.004 0.000 0.150
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0312
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H1 H2 #5 4 43 28 28 -28.764 0.000 0.000
C1 N1 H2 H1 #4 4 43 28 28 28.764 0.000 0.000
H1 N1 H2 C1 #3 28 43 28 4 -26.967 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-36.750 -0.018 0.003 -0.021 -36.732 0.000
NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T 981051409
New Structure Name/Conformational Index: CYGUAN01
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 NCN+ C1 #3 CR N2 #4 NC=N
C2 #5 CGD N3 #6 N=C C3 #7 CNN+ C4 #8 CR
C5 #9 CR N4 #10 NC=N N5 #11 NCN+ C6 #12 CB
C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB
C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNCN
H8 #25 HNCN H9 #26 HNCN H10 #27 HNN+ H11 #28 HNN+
H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 55 C1 #3 1 N2 #4 40
C2 #5 3 N3 #6 9 C3 #7 57 C4 #8 1
C5 #9 1 N4 #10 40 N5 #11 55 C6 #12 37
C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37
C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28
H8 #25 28 H9 #26 28 H10 #27 36 H11 #28 36
H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.500 C1 #3 0.000 N2 #4 0.000
C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 N4 #10 0.000 N5 #11 0.500 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000
C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 N1 #2 -0.693 C1 #3 0.859 N2 #4 -0.819
C2 #5 0.550 N3 #6 -0.651 C3 #7 0.910 C4 #8 0.000
C5 #9 0.000 N4 #10 -0.850 N5 #11 -0.754 C6 #12 0.349
C7 #13 -0.150 C8 #14 -0.150 C9 #15 0.177 C10 #16 -0.150
C11 #17 -0.150 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400
H8 #25 0.400 H9 #26 0.400 H10 #27 0.450 H11 #28 0.450
H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 H15 #32 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -254.74395
Bond Stretching 2.92370
Angle Bending 9.96352
Out-of-Plane Bending -0.92139
Stretch-Bend 0.81320
Bond Torsion
Rotatable Bonds 23.93148
Ring Bonds 2.98511
Total Torsion 26.91659
Nonbonded
vdW Repulsion 70.53027
vdW Attraction -38.80778
Net vdW 31.72249
Electrostatic -326.16206
RMS gradient = 3.12E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C9 #15 12 37 0 1.717 1.721 -0.004 0.004 3.378
N1 #2 C1 #3 55 1 0 1.480 1.454 0.026 0.221 4.646
N1 #2 C3 #7 55 57 0 1.333 1.319 0.014 0.098 7.227
N1 #2 C6 #12 55 37 0 1.367 1.352 0.015 0.102 6.615
C1 #3 N2 #4 1 40 0 1.441 1.446 -0.005 0.010 4.922
C1 #3 C4 #8 1 1 0 1.531 1.508 0.023 0.161 4.258
C1 #3 C5 #9 1 1 0 1.533 1.508 0.025 0.187 4.258
N2 #4 C2 #5 40 3 0 1.341 1.370 -0.029 0.401 6.110
N2 #4 H7 #24 40 28 0 1.013 1.018 -0.005 0.013 6.576
C2 #5 N3 #6 3 9 0 1.283 1.290 -0.007 0.037 10.077
C2 #5 N4 #10 3 40 0 1.347 1.370 -0.023 0.254 6.110
N3 #6 C3 #7 9 57 1 1.343 1.345 -0.002 0.002 6.824
C3 #7 N5 #11 57 55 0 1.316 1.319 -0.003 0.006 7.227
C4 #8 H1 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #8 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #8 H3 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #9 H4 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #9 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
N4 #10 H8 #25 40 28 0 1.012 1.018 -0.006 0.015 6.576
N4 #10 H9 #26 40 28 0 1.017 1.018 -0.001 0.001 6.576
N5 #11 H10 #27 55 36 0 1.011 1.014 -0.003 0.005 6.744
N5 #11 H11 #28 55 36 0 1.005 1.014 -0.009 0.037 6.744
C6 #12 C7 #13 37 37 0 1.400 1.374 0.026 0.255 5.573
C6 #12 C11 #17 37 37 0 1.403 1.374 0.029 0.322 5.573
C7 #13 C8 #14 37 37 0 1.399 1.374 0.025 0.238 5.573
C7 #13 H12 #29 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.149 5.573
C8 #14 H13 #30 37 5 0 1.089 1.084 0.005 0.009 5.306
C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.140 5.573
C10 #16 C11 #17 37 37 0 1.398 1.374 0.024 0.218 5.573
C10 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.008 5.306
C11 #17 H15 #32 37 5 0 1.089 1.084 0.005 0.008 5.306
TOTAL BOND STRAIN ENERGY = 2.9237
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 1 55 57 0 120.368 120.606 -0.238 0.001 0.751
C1 N1 #2 C6 1 55 37 0 120.266 117.035 3.231 0.231 1.032
C3 N1 #2 C6 57 55 37 0 119.364 115.816 3.548 0.299 1.110
N1 C1 #3 N2 55 1 40 0 106.349 105.786 0.563 0.009 1.322
N1 C1 #3 C4 55 1 1 0 110.330 107.604 2.726 0.184 1.150
N1 C1 #3 C5 55 1 1 0 112.581 107.604 4.977 0.603 1.150
N2 C1 #3 C4 40 1 1 0 109.082 108.678 0.404 0.004 1.130
N2 C1 #3 C5 40 1 1 0 107.502 108.678 -1.176 0.035 1.130
C4 C1 #3 C5 1 1 1 0 110.805 109.608 1.197 0.027 0.851
C1 N2 #4 C2 1 40 3 0 120.610 118.319 2.291 0.114 1.007
C1 N2 #4 H7 1 40 28 0 115.805 112.374 3.431 0.174 0.689
C2 N2 #4 H7 3 40 28 0 117.019 114.808 2.211 0.074 0.700
N2 C2 #5 N3 40 3 9 0 122.960 128.078 -5.118 0.502 0.844
N2 C2 #5 N4 40 3 40 0 114.085 117.002 -2.917 0.218 1.146
N3 C2 #5 N4 9 3 40 0 122.896 128.078 -5.182 0.515 0.844
C2 N3 #6 C3 3 9 57 1 117.154 115.780 1.374 0.046 1.125
N1 C3 #7 N3 55 57 9 1 123.039 128.143 -5.104 0.579 0.980
N1 C3 #7 N5 55 57 55 0 123.096 126.476 -3.380 0.219 0.855
N3 C3 #7 N5 9 57 55 1 113.864 128.143 -14.279 4.817 0.980
C1 C4 #8 H1 1 1 5 0 111.668 110.549 1.119 0.017 0.636
C1 C4 #8 H2 1 1 5 0 111.418 110.549 0.869 0.010 0.636
C1 C4 #8 H3 1 1 5 0 111.129 110.549 0.580 0.005 0.636
H1 C4 #8 H2 5 1 5 0 107.549 108.836 -1.287 0.019 0.516
H1 C4 #8 H3 5 1 5 0 107.399 108.836 -1.437 0.024 0.516
H2 C4 #8 H3 5 1 5 0 107.463 108.836 -1.373 0.022 0.516
C1 C5 #9 H4 1 1 5 0 112.036 110.549 1.487 0.031 0.636
C1 C5 #9 H5 1 1 5 0 111.026 110.549 0.477 0.003 0.636
C1 C5 #9 H6 1 1 5 0 111.214 110.549 0.665 0.006 0.636
H4 C5 #9 H5 5 1 5 0 107.225 108.836 -1.611 0.030 0.516
H4 C5 #9 H6 5 1 5 0 107.959 108.836 -0.877 0.009 0.516
H5 C5 #9 H6 5 1 5 0 107.152 108.836 -1.683 0.032 0.516
C2 N4 #10 H8 3 40 28 0 118.280 114.808 3.472 0.181 0.700
C2 N4 #10 H9 3 40 28 0 113.927 114.808 -0.881 0.012 0.700
H8 N4 #10 H9 28 40 28 0 111.170 109.160 2.010 0.049 0.560
C3 N5 #11 H10 57 55 36 0 115.255 119.499 -4.244 0.269 0.663
C3 N5 #11 H11 57 55 36 0 124.265 119.499 4.766 0.319 0.663
H10 N5 #11 H11 36 55 36 0 120.478 117.729 2.749 0.058 0.355
N1 C6 #12 C7 55 37 37 0 121.114 120.163 0.951 0.020 1.002
N1 C6 #12 C11 55 37 37 0 119.911 120.163 -0.252 0.001 1.002
C7 C6 #12 C11 37 37 37 0 118.951 119.977 -1.026 0.016 0.669
C6 C7 #13 C8 37 37 37 0 120.477 119.977 0.500 0.004 0.669
C6 C7 #13 H12 37 37 5 0 120.907 120.571 0.336 0.001 0.563
C8 C7 #13 H12 37 37 5 0 118.607 120.571 -1.964 0.048 0.563
C7 C8 #14 C9 37 37 37 0 119.928 119.977 -0.049 0.000 0.669
C7 C8 #14 H13 37 37 5 0 119.937 120.571 -0.634 0.005 0.563
C9 C8 #14 H13 37 37 5 0 120.135 120.571 -0.436 0.002 0.563
CL1 C9 #15 C8 12 37 37 0 119.871 118.495 1.376 0.039 0.950
CL1 C9 #15 C10 12 37 37 0 119.882 118.495 1.387 0.040 0.950
C8 C9 #15 C10 37 37 37 0 120.247 119.977 0.270 0.001 0.669
C9 C10 #16 C11 37 37 37 0 119.753 119.977 -0.224 0.001 0.669
C9 C10 #16 H14 37 37 5 0 120.251 120.571 -0.320 0.001 0.563
C11 C10 #16 H14 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C6 C11 #17 C10 37 37 37 0 120.638 119.977 0.661 0.006 0.669
C6 C11 #17 H15 37 37 5 0 120.298 120.571 -0.273 0.001 0.563
C10 C11 #17 H15 37 37 5 0 119.056 120.571 -1.515 0.029 0.563
TOTAL ANGLE STRAIN ENERGY = 9.9635
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 1 55 57 0 120.368 -0.238 0.026 -0.003 0.166
C3 N1 #2 C1 57 55 1 0 120.368 -0.238 0.014 -0.002 0.211
C1 N1 #2 C6 1 55 37 0 120.266 3.231 0.026 0.064 0.300
C6 N1 #2 C1 37 55 1 0 120.266 3.231 0.015 0.036 0.300
C3 N1 #2 C6 57 55 37 0 119.364 3.548 0.014 0.037 0.300
C6 N1 #2 C3 37 55 57 0 119.364 3.548 0.015 0.040 0.300
N1 C1 #3 N2 55 1 40 0 106.349 0.563 0.026 0.011 0.300
N2 C1 #3 N1 40 1 55 0 106.349 0.563 -0.005 -0.002 0.300
N1 C1 #3 C4 55 1 1 0 110.330 2.726 0.026 0.054 0.300
C4 C1 #3 N1 1 1 55 0 110.330 2.726 0.023 0.048 0.300
N1 C1 #3 C5 55 1 1 0 112.581 4.977 0.026 0.099 0.300
C5 C1 #3 N1 1 1 55 0 112.581 4.977 0.025 0.095 0.300
N2 C1 #3 C4 40 1 1 0 109.082 0.404 -0.005 -0.002 0.300
C4 C1 #3 N2 1 1 40 0 109.082 0.404 0.023 0.007 0.300
N2 C1 #3 C5 40 1 1 0 107.502 -1.176 -0.005 0.005 0.300
C5 C1 #3 N2 1 1 40 0 107.502 -1.176 0.025 -0.022 0.300
C4 C1 #3 C5 1 1 1 0 110.805 1.197 0.023 0.015 0.206
C5 C1 #3 C4 1 1 1 0 110.805 1.197 0.025 0.016 0.206
C1 N2 #4 C2 1 40 3 0 120.610 2.291 -0.005 -0.009 0.300
C2 N2 #4 C1 3 40 1 0 120.610 2.291 -0.029 -0.051 0.300
C1 N2 #4 H7 1 40 28 0 115.805 3.431 -0.005 -0.011 0.238
H7 N2 #4 C1 28 40 1 0 115.805 3.431 -0.005 -0.004 0.091
C2 N2 #4 H7 3 40 28 0 117.019 2.211 -0.029 -0.037 0.228
H7 N2 #4 C2 28 40 3 0 117.019 2.211 -0.005 -0.003 0.104
N2 C2 #5 N3 40 3 9 0 122.960 -5.118 -0.029 0.098 0.260
N3 C2 #5 N2 9 3 40 0 122.960 -5.118 -0.007 0.062 0.680
N2 C2 #5 N4 40 3 40 0 114.085 -2.917 -0.029 0.104 0.482
N4 C2 #5 N2 40 3 40 0 114.085 -2.917 -0.023 0.083 0.482
N3 C2 #5 N4 9 3 40 0 122.896 -5.182 -0.007 0.062 0.680
N4 C2 #5 N3 40 3 9 0 122.896 -5.182 -0.023 0.080 0.260
C2 N3 #6 C3 3 9 57 2 117.154 1.374 -0.007 -0.007 0.300
C3 N3 #6 C2 57 9 3 2 117.154 1.374 -0.002 -0.002 0.300
N1 C3 #7 N3 55 57 9 1 123.039 -5.104 0.014 -0.054 0.300
N3 C3 #7 N1 9 57 55 1 123.039 -5.104 -0.002 0.008 0.300
N1 C3 #7 N5 55 57 55 0 123.096 -3.380 0.014 -0.015 0.125
N5 C3 #7 N1 55 57 55 0 123.096 -3.380 -0.003 0.004 0.125
N3 C3 #7 N5 9 57 55 1 113.864 -14.279 -0.002 0.023 0.300
N5 C3 #7 N3 55 57 9 1 113.864 -14.279 -0.003 0.038 0.300
C1 C4 #8 H1 1 1 5 0 111.668 1.119 0.023 0.015 0.227
H1 C4 #8 C1 5 1 1 0 111.668 1.119 0.001 0.000 0.070
C1 C4 #8 H2 1 1 5 0 111.418 0.869 0.023 0.012 0.227
H2 C4 #8 C1 5 1 1 0 111.418 0.869 0.003 0.000 0.070
C1 C4 #8 H3 1 1 5 0 111.129 0.580 0.023 0.008 0.227
H3 C4 #8 C1 5 1 1 0 111.129 0.580 0.003 0.000 0.070
H1 C4 #8 H2 5 1 5 0 107.549 -1.287 0.001 0.000 0.115
H2 C4 #8 H1 5 1 5 0 107.549 -1.287 0.003 -0.001 0.115
H1 C4 #8 H3 5 1 5 0 107.399 -1.437 0.001 -0.001 0.115
H3 C4 #8 H1 5 1 5 0 107.399 -1.437 0.003 -0.001 0.115
H2 C4 #8 H3 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
H3 C4 #8 H2 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115
C1 C5 #9 H4 1 1 5 0 112.036 1.487 0.025 0.021 0.227
H4 C5 #9 C1 5 1 1 0 112.036 1.487 0.002 0.001 0.070
C1 C5 #9 H5 1 1 5 0 111.026 0.477 0.025 0.007 0.227
H5 C5 #9 C1 5 1 1 0 111.026 0.477 0.004 0.000 0.070
C1 C5 #9 H6 1 1 5 0 111.214 0.665 0.025 0.010 0.227
H6 C5 #9 C1 5 1 1 0 111.214 0.665 0.003 0.000 0.070
H4 C5 #9 H5 5 1 5 0 107.225 -1.611 0.002 -0.001 0.115
H5 C5 #9 H4 5 1 5 0 107.225 -1.611 0.004 -0.002 0.115
H4 C5 #9 H6 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115
H6 C5 #9 H4 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115
H5 C5 #9 H6 5 1 5 0 107.152 -1.683 0.004 -0.002 0.115
H6 C5 #9 H5 5 1 5 0 107.152 -1.683 0.003 -0.002 0.115
C2 N4 #10 H8 3 40 28 0 118.280 3.472 -0.023 -0.047 0.228
H8 N4 #10 C2 28 40 3 0 118.280 3.472 -0.006 -0.005 0.104
C2 N4 #10 H9 3 40 28 0 113.927 -0.881 -0.023 0.012 0.228
H9 N4 #10 C2 28 40 3 0 113.927 -0.881 -0.001 0.000 0.104
H8 N4 #10 H9 28 40 28 0 111.170 2.010 -0.006 -0.003 0.094
H9 N4 #10 H8 28 40 28 0 111.170 2.010 -0.001 -0.001 0.094
C3 N5 #11 H10 57 55 36 0 115.255 -4.244 -0.003 0.003 0.080
H10 N5 #11 C3 36 55 57 0 115.255 -4.244 -0.003 0.003 0.093
C3 N5 #11 H11 57 55 36 0 124.265 4.766 -0.003 -0.003 0.080
H11 N5 #11 C3 36 55 57 0 124.265 4.766 -0.009 -0.010 0.093
H10 N5 #11 H11 36 55 36 0 120.478 2.749 -0.003 -0.002 0.106
H11 N5 #11 H10 36 55 36 0 120.478 2.749 -0.009 -0.006 0.106
N1 C6 #12 C7 55 37 37 0 121.114 0.951 0.015 0.011 0.300
C7 C6 #12 N1 37 37 55 0 121.114 0.951 0.026 0.019 0.300
N1 C6 #12 C11 55 37 37 0 119.911 -0.252 0.015 -0.003 0.300
C11 C6 #12 N1 37 37 55 0 119.911 -0.252 0.029 -0.006 0.300
C7 C6 #12 C11 37 37 37 0 118.951 -1.026 0.026 0.027 -0.411
C11 C6 #12 C7 37 37 37 0 118.951 -1.026 0.029 0.031 -0.411
C6 C7 #13 C8 37 37 37 0 120.477 0.500 0.026 -0.013 -0.411
C8 C7 #13 C6 37 37 37 0 120.477 0.500 0.025 -0.013 -0.411
C6 C7 #13 H12 37 37 5 0 120.907 0.336 0.026 0.005 0.250
H12 C7 #13 C6 5 37 37 0 120.907 0.336 0.003 0.001 0.279
C8 C7 #13 H12 37 37 5 0 118.607 -1.964 0.025 -0.031 0.250
H12 C7 #13 C8 5 37 37 0 118.607 -1.964 0.003 -0.004 0.279
C7 C8 #14 C9 37 37 37 0 119.928 -0.049 0.025 0.001 -0.411
C9 C8 #14 C7 37 37 37 0 119.928 -0.049 0.020 0.001 -0.411
C7 C8 #14 H13 37 37 5 0 119.937 -0.634 0.025 -0.010 0.250
H13 C8 #14 C7 5 37 37 0 119.937 -0.634 0.005 -0.002 0.279
C9 C8 #14 H13 37 37 5 0 120.135 -0.436 0.020 -0.005 0.250
H13 C8 #14 C9 5 37 37 0 120.135 -0.436 0.005 -0.001 0.279
CL1 C9 #15 C8 12 37 37 0 119.871 1.376 -0.004 -0.007 0.500
C8 C9 #15 CL1 37 37 12 0 119.871 1.376 0.020 0.020 0.300
CL1 C9 #15 C10 12 37 37 0 119.882 1.387 -0.004 -0.007 0.500
C10 C9 #15 CL1 37 37 12 0 119.882 1.387 0.019 0.020 0.300
C8 C9 #15 C10 37 37 37 0 120.247 0.270 0.020 -0.005 -0.411
C10 C9 #15 C8 37 37 37 0 120.247 0.270 0.019 -0.005 -0.411
C9 C10 #16 C11 37 37 37 0 119.753 -0.224 0.019 0.004 -0.411
C11 C10 #16 C9 37 37 37 0 119.753 -0.224 0.024 0.006 -0.411
C9 C10 #16 H14 37 37 5 0 120.251 -0.320 0.019 -0.004 0.250
H14 C10 #16 C9 5 37 37 0 120.251 -0.320 0.005 -0.001 0.279
C11 C10 #16 H14 37 37 5 0 119.995 -0.576 0.024 -0.009 0.250
H14 C10 #16 C11 5 37 37 0 119.995 -0.576 0.005 -0.002 0.279
C6 C11 #17 C10 37 37 37 0 120.638 0.661 0.029 -0.020 -0.411
C10 C11 #17 C6 37 37 37 0 120.638 0.661 0.024 -0.016 -0.411
C6 C11 #17 H15 37 37 5 0 120.298 -0.273 0.029 -0.005 0.250
H15 C11 #17 C6 5 37 37 0 120.298 -0.273 0.005 -0.001 0.279
C10 C11 #17 H15 37 37 5 0 119.056 -1.515 0.024 -0.023 0.250
H15 C11 #17 C10 5 37 37 0 119.056 -1.515 0.005 -0.005 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8132
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C3 C6 #12 1 55 57 37 -0.370 0.000 0.020
C1 N1 C6 C3 #7 1 55 37 57 0.369 0.000 0.020
C3 N1 C6 C1 #3 57 55 37 1 -0.366 0.000 0.020
C1 N2 C2 H7 #24 1 40 3 28 -26.110 -0.075 -0.005
C1 N2 H7 C2 #5 1 40 28 3 24.880 -0.068 -0.005
C2 N2 H7 C1 #3 3 40 28 1 -25.161 -0.069 -0.005
N2 C2 N3 N4 #10 40 3 9 40 2.487 0.008 0.057
N2 C2 N4 N3 #6 40 3 40 9 -2.285 0.007 0.057
N3 C2 N4 N2 #4 9 3 40 40 2.485 0.008 0.057
N1 C3 N3 N5 #11 55 57 9 55 0.248 0.000 0.080
N1 C3 N5 N3 #6 55 57 55 9 -0.248 0.000 0.080
N3 C3 N5 N1 #2 9 57 55 55 0.227 0.000 0.080
C2 N4 H8 H9 #26 3 40 28 28 41.598 -0.266 -0.007
C2 N4 H9 H8 #25 3 40 28 28 -39.764 -0.243 -0.007
H8 N4 H9 C2 #5 28 40 28 3 38.827 -0.231 -0.007
C3 N5 H10 H11 #28 57 55 36 36 0.336 0.000 0.020
C3 N5 H11 H10 #27 57 55 36 36 -0.368 0.000 0.020
H10 N5 H11 C3 #7 36 55 36 57 0.353 0.000 0.020
N1 C6 C7 C11 #17 55 37 37 37 -1.567 0.002 0.035
N1 C6 C11 C7 #13 55 37 37 37 1.548 0.002 0.035
C7 C6 C11 N1 #2 37 37 37 55 -1.533 0.002 0.035
C6 C7 C8 H12 #29 37 37 37 5 0.945 0.000 0.015
C6 C7 H12 C8 #14 37 37 5 37 -0.949 0.000 0.015
C8 C7 H12 C6 #12 37 37 5 37 0.927 0.000 0.015
C7 C8 C9 H13 #30 37 37 37 5 0.138 0.000 0.015
C7 C8 H13 C9 #15 37 37 5 37 -0.138 0.000 0.015
C9 C8 H13 C7 #13 37 37 5 37 0.139 0.000 0.015
CL1 C9 C8 C10 #16 12 37 37 37 0.314 0.000 0.035
CL1 C9 C10 C8 #14 12 37 37 37 -0.314 0.000 0.035
C8 C9 C10 CL1 #1 37 37 37 12 0.315 0.000 0.035
C9 C10 C11 H14 #31 37 37 37 5 -0.279 0.000 0.015
C9 C10 H14 C11 #17 37 37 5 37 0.280 0.000 0.015
C11 C10 H14 C9 #15 37 37 5 37 -0.280 0.000 0.015
C6 C11 C10 H15 #32 37 37 37 5 0.883 0.000 0.015
C6 C11 H15 C10 #16 37 37 5 37 -0.880 0.000 0.015
C10 C11 H15 C6 #12 37 37 5 37 0.869 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9214
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C9 #15 C8 #14 C7 12 37 37 37 0 -179.905 0.000 0.000 7.000 0.000
CL1 C9 #15 C8 #14 H13 12 37 37 5 0 -0.064 0.000 0.000 7.000 0.000
CL1 C9 #15 C10 #16 C11 12 37 37 37 0 179.828 0.000 0.000 7.000 0.000
CL1 C9 #15 C10 #16 H14 12 37 37 5 0 -0.495 0.001 0.000 7.000 0.000
N1 C1 #3 N2 #4 C2 55 1 40 3 0 34.991 0.093 0.000 0.000 0.250
N1 C1 #3 N2 #4 H7 55 1 40 28 0 -174.273 0.006 0.000 0.000 0.250
N1 C1 #3 C4 #8 H1 55 1 1 5 0 69.866 0.020 0.000 0.000 0.300
N1 C1 #3 C4 #8 H2 55 1 1 5 0 -50.422 0.018 0.000 0.000 0.300
N1 C1 #3 C4 #8 H3 55 1 1 5 0 -170.235 0.019 0.000 0.000 0.300
N1 C1 #3 C5 #9 H4 55 1 1 5 0 -65.600 0.006 0.000 0.000 0.300
N1 C1 #3 C5 #9 H5 55 1 1 5 0 174.543 0.006 0.000 0.000 0.300
N1 C1 #3 C5 #9 H6 55 1 1 5 0 55.326 0.004 0.000 0.000 0.300
N1 C3 #7 N3 #6 C2 55 57 9 3 1 12.941 0.090 0.000 1.800 0.000
N1 C3 #7 N5 #11 H10 55 57 55 36 0 -179.578 0.001 0.273 8.025 0.692
N1 C3 #7 N5 #11 H11 55 57 55 36 0 0.829 0.966 0.273 8.025 0.692
N1 C6 #12 C7 #13 C8 55 37 37 37 0 179.045 0.002 0.000 7.000 0.000
N1 C6 #12 C7 #13 H12 55 37 37 5 0 0.146 0.000 0.000 7.000 0.000
N1 C6 #12 C11 #17 C10 55 37 37 37 0 -179.145 0.002 0.000 7.000 0.000
N1 C6 #12 C11 #17 H15 55 37 37 5 0 1.878 0.008 0.000 7.000 0.000
C1 N1 #2 C3 #7 N3 1 55 57 9 0 2.838 0.025 0.000 10.000 0.000
C1 N1 #2 C3 #7 N5 1 55 57 55 0 -176.866 0.036 -0.428 12.044 0.000
C1 N1 #2 C6 #12 C7 1 55 37 37 0 79.356 4.636 0.000 4.800 0.000
C1 N1 #2 C6 #12 C11 1 55 37 37 0 -102.452 4.577 0.000 4.800 0.000
C1 N2 #4 C2 #5 N3 1 40 3 9 0 -23.973 0.644 0.000 3.900 0.000
C1 N2 #4 C2 #5 N4 1 40 3 40 0 158.751 0.512 0.000 3.900 0.000
N2 C1 #3 N1 #2 C3 40 1 55 57 0 -24.797 0.000 0.000 0.000 0.000
N2 C1 #3 N1 #2 C6 40 1 55 37 0 154.775 0.000 0.000 0.000 0.000
N2 C1 #3 C4 #8 H1 40 1 1 5 0 -173.659 0.008 0.000 0.000 0.300
N2 C1 #3 C4 #8 H2 40 1 1 5 0 66.053 0.007 0.000 0.000 0.300
N2 C1 #3 C4 #8 H3 40 1 1 5 0 -53.760 0.008 0.000 0.000 0.300
N2 C1 #3 C5 #9 H4 40 1 1 5 0 177.605 0.001 0.000 0.000 0.300
N2 C1 #3 C5 #9 H5 40 1 1 5 0 57.749 0.001 0.000 0.000 0.300
N2 C1 #3 C5 #9 H6 40 1 1 5 0 -61.468 0.000 0.000 0.000 0.300
N2 C2 #5 N3 #6 C3 40 3 9 57 0 -2.550 0.032 0.000 16.000 0.000
N2 C2 #5 N4 #10 H8 40 3 40 28 0 -40.441 1.668 0.178 3.149 0.778
N2 C2 #5 N4 #10 H9 40 3 40 28 0 -173.862 0.056 0.178 3.149 0.778
C2 N2 #4 C1 #3 C4 3 40 1 1 0 -83.995 0.086 0.000 0.000 0.250
C2 N2 #4 C1 #3 C5 3 40 1 1 0 155.794 0.088 0.000 0.000 0.250
C2 N3 #6 C3 #7 N5 3 9 57 55 1 -167.330 0.087 0.000 1.800 0.000
N3 C2 #5 N2 #4 H7 9 3 40 28 0 -174.369 0.037 1.496 4.369 -0.417
N3 C2 #5 N4 #10 H8 9 3 40 28 0 142.281 1.501 1.496 4.369 -0.417
N3 C2 #5 N4 #10 H9 9 3 40 28 0 8.860 1.196 1.496 4.369 -0.417
N3 C3 #7 N1 #2 C6 9 57 55 37 0 -176.738 0.032 0.000 10.000 0.000
N3 C3 #7 N5 #11 H10 9 57 55 36 2 0.694 0.001 0.000 4.800 0.000
N3 C3 #7 N5 #11 H11 9 57 55 36 2 -178.899 0.002 0.000 4.800 0.000
C3 N1 #2 C1 #3 C4 57 55 1 1 0 93.369 0.000 0.000 0.000 0.000
C3 N1 #2 C1 #3 C5 57 55 1 1 0 -142.276 0.000 0.000 0.000 0.000
C3 N1 #2 C6 #12 C7 57 55 37 37 0 -101.068 4.623 0.000 4.800 0.000
C3 N1 #2 C6 #12 C11 57 55 37 37 0 77.124 4.562 0.000 4.800 0.000
C3 N3 #6 C2 #5 N4 57 9 3 40 0 174.488 0.148 0.000 16.000 0.000
C4 C1 #3 N1 #2 C6 1 1 55 37 0 -87.060 0.000 0.000 0.000 0.000
C4 C1 #3 N2 #4 H7 1 1 40 28 0 66.741 0.008 0.000 0.000 0.250
C4 C1 #3 C5 #9 H4 1 1 1 5 0 58.493 0.029 0.639 -0.630 0.264
C4 C1 #3 C5 #9 H5 1 1 1 5 0 -61.363 -0.012 0.639 -0.630 0.264
C4 C1 #3 C5 #9 H6 1 1 1 5 0 179.420 0.000 0.639 -0.630 0.264
C5 C1 #3 N1 #2 C6 1 1 55 37 0 37.296 0.000 0.000 0.000 0.000
C5 C1 #3 N2 #4 H7 1 1 40 28 0 -53.470 0.007 0.000 0.000 0.250
C5 C1 #3 C4 #8 H1 1 1 1 5 0 -55.503 0.076 0.639 -0.630 0.264
C5 C1 #3 C4 #8 H2 1 1 1 5 0 -175.792 0.001 0.639 -0.630 0.264
C5 C1 #3 C4 #8 H3 1 1 1 5 0 64.396 -0.051 0.639 -0.630 0.264
N4 C2 #5 N2 #4 H7 40 3 40 28 0 8.355 0.985 0.178 3.149 0.778
N5 C3 #7 N1 #2 C6 55 57 55 37 0 3.558 0.039 0.000 10.000 0.000
C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.253 0.000 0.000 7.000 0.000
C6 C7 #13 C8 #14 H13 37 37 37 5 0 179.906 0.000 0.000 7.000 0.000
C6 C11 #17 C10 #16 C9 37 37 37 37 0 0.407 0.000 0.000 7.000 0.000
C6 C11 #17 C10 #16 H14 37 37 37 5 0 -179.271 0.001 0.000 7.000 0.000
C7 C6 #12 C11 #17 C10 37 37 37 37 0 -0.914 0.002 0.000 7.000 0.000
C7 C6 #12 C11 #17 H15 37 37 37 5 0 -179.891 0.000 0.000 7.000 0.000
C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000
C8 C7 #13 C6 #12 C11 37 37 37 37 0 0.836 0.001 0.000 7.000 0.000
C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000
C8 C9 #15 C10 #16 H14 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C9 C8 #14 C7 #13 H12 37 37 37 5 0 178.671 0.004 0.000 7.000 0.000
C9 C10 #16 C11 #17 H15 37 37 37 5 0 179.396 0.001 0.000 7.000 0.000
C10 C9 #15 C8 #14 H13 37 37 37 5 0 179.572 0.000 0.000 7.000 0.000
C11 C6 #12 C7 #13 H12 37 37 37 5 0 -178.063 0.008 0.000 7.000 0.000
H12 C7 #13 C8 #14 H13 5 37 37 5 0 -1.170 0.003 0.000 7.000 0.000
H14 C10 #16 C11 #17 H15 5 37 37 5 0 -0.281 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 26.9166
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-270.508 31.722 70.530 -38.808 -326.162 23.931
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N1 #2 2.667 2.640 4.075 -1.435 -34.928 3.846 0.068
N3 #6 C1 #3 2.818 1.548 2.620 -1.073 -48.535 3.867 0.069
C3 #7 N2 #4 2.627 3.594 5.352 -1.759 -69.340 3.890 0.070
C4 #8 C2 #5 3.156 0.431 1.023 -0.592 0.000 3.961 0.068
C4 #8 N3 #6 3.535 -0.036 0.213 -0.249 0.000 3.867 0.069
C4 #8 C3 #7 3.286 0.150 0.573 -0.423 0.000 3.914 0.068
C5 #9 C2 #5 3.637 -0.039 0.198 -0.237 0.000 3.961 0.068
C5 #9 N3 #6 4.158 -0.059 0.027 -0.086 0.000 3.867 0.069
C5 #9 C3 #7 3.664 -0.053 0.156 -0.208 0.000 3.914 0.068
N4 #10 N1 #2 4.011 -0.064 0.034 -0.098 48.163 3.791 0.071
N4 #10 C1 #3 3.574 -0.035 0.218 -0.253 -50.155 3.914 0.070
N4 #10 C3 #7 3.507 -0.020 0.255 -0.275 -54.151 3.890 0.070
N4 #10 C4 #8 4.113 -0.064 0.037 -0.101 0.000 3.914 0.070
N5 #11 C1 #3 3.674 -0.064 0.112 -0.176 -43.324 3.819 0.068
N5 #11 N2 #4 3.925 -0.068 0.046 -0.113 51.621 3.791 0.071
N5 #11 C2 #5 3.389 0.016 0.324 -0.308 -30.049 3.846 0.068
C6 #12 CL1 #1 4.521 -0.110 0.044 -0.154 -4.488 4.142 0.136
C6 #12 N2 #4 3.590 0.008 0.308 -0.300 -19.560 4.055 0.068
C6 #12 C2 #5 4.023 -0.066 0.084 -0.150 15.651 4.095 0.067
C6 #12 N3 #6 3.584 -0.006 0.273 -0.278 -15.570 4.015 0.066
C6 #12 C4 #8 3.253 0.411 0.986 -0.575 0.000 4.075 0.067
C6 #12 C5 #9 2.889 2.046 3.274 -1.228 0.000 4.075 0.067
C6 #12 N5 #11 2.724 2.846 4.318 -1.472 -23.639 3.975 0.064
C7 #13 CL1 #1 3.997 -0.130 0.214 -0.344 1.634 4.142 0.136
C7 #13 C1 #3 3.248 0.421 1.001 -0.580 -9.726 4.075 0.067
C7 #13 N2 #4 4.551 -0.049 0.015 -0.064 8.869 4.055 0.068
C7 #13 N3 #6 4.516 -0.047 0.014 -0.061 7.102 4.015 0.066
C7 #13 C3 #7 3.294 0.298 0.807 -0.509 -10.165 4.055 0.066
C7 #13 C4 #8 3.425 0.143 0.555 -0.412 0.000 4.075 0.067
C7 #13 C5 #9 3.656 -0.013 0.257 -0.270 0.000 4.075 0.067
C7 #13 N5 #11 3.512 0.011 0.298 -0.288 10.549 3.975 0.064
C8 #14 N1 #2 3.684 -0.044 0.167 -0.211 6.932 3.975 0.064
C8 #14 C1 #3 4.524 -0.050 0.017 -0.067 -9.351 4.075 0.067
C8 #14 C3 #7 4.516 -0.049 0.016 -0.065 -9.926 4.055 0.066
C8 #14 C5 #9 4.627 -0.045 0.013 -0.058 0.000 4.075 0.067
C8 #14 N5 #11 4.487 -0.045 0.013 -0.058 8.283 3.975 0.064
C9 #15 N1 #2 4.171 -0.059 0.035 -0.094 -9.649 3.975 0.064
C9 #15 C6 #12 2.804 3.831 5.644 -1.812 5.390 4.193 0.068
C10 #16 N1 #2 3.678 -0.043 0.171 -0.213 6.944 3.975 0.064
C10 #16 C1 #3 4.649 -0.044 0.012 -0.056 -9.102 4.075 0.067
C10 #16 C3 #7 4.376 -0.055 0.025 -0.080 -10.239 4.055 0.066
C10 #16 C5 #9 4.424 -0.055 0.023 -0.078 0.000 4.075 0.067
C10 #16 N5 #11 4.252 -0.056 0.027 -0.083 8.736 3.975 0.064
C10 #16 C7 #13 2.793 3.980 5.838 -1.858 1.971 4.193 0.068
C11 #17 CL1 #1 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136
C11 #17 C1 #3 3.420 0.148 0.563 -0.416 -9.244 4.075 0.067
C11 #17 N2 #4 4.328 -0.059 0.029 -0.089 9.319 4.055 0.068
C11 #17 N3 #6 4.323 -0.056 0.025 -0.082 7.416 4.015 0.066
C11 #17 C3 #7 3.098 0.800 1.555 -0.755 -10.796 4.055 0.066
C11 #17 C4 #8 4.487 -0.052 0.019 -0.071 0.000 4.075 0.067
C11 #17 C5 #9 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
C11 #17 N5 #11 3.204 0.334 0.855 -0.521 11.547 3.975 0.064
C11 #17 C8 #14 2.789 4.043 5.920 -1.877 1.974 4.193 0.068
H1 #18 N1 #2 2.827 0.097 0.318 -0.221 0.000 3.409 0.033
H1 #18 N2 #4 3.381 -0.026 0.058 -0.084 0.000 3.563 0.030
H1 #18 C3 #7 3.832 -0.025 0.011 -0.036 0.000 3.563 0.029
H1 #18 C5 #9 2.755 0.331 0.649 -0.317 0.000 3.599 0.028
H1 #18 C6 #12 3.144 0.073 0.239 -0.166 0.000 3.793 0.025
H1 #18 C7 #13 2.910 0.281 0.555 -0.274 0.000 3.793 0.025
H1 #18 C8 #14 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H2 #19 N1 #2 2.673 0.271 0.588 -0.317 0.000 3.409 0.033
H2 #19 N2 #4 2.746 0.318 0.640 -0.322 0.000 3.563 0.030
H2 #19 C2 #5 3.003 0.087 0.276 -0.189 0.000 3.633 0.027
H2 #19 N3 #6 3.164 -0.012 0.106 -0.118 0.000 3.489 0.031
H2 #19 C3 #7 3.077 0.025 0.175 -0.149 0.000 3.563 0.029
H2 #19 C5 #9 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H2 #19 C6 #12 3.570 -0.020 0.053 -0.073 0.000 3.793 0.025
H2 #19 C7 #13 3.651 -0.023 0.040 -0.063 0.000 3.793 0.025
H3 #20 N1 #2 3.425 -0.033 0.031 -0.064 0.000 3.409 0.033
H3 #20 N2 #4 2.646 0.526 0.934 -0.408 0.000 3.563 0.030
H3 #20 C2 #5 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H3 #20 C5 #9 2.818 0.237 0.511 -0.274 0.000 3.599 0.028
H4 #21 N1 #2 2.840 0.087 0.302 -0.215 0.000 3.409 0.033
H4 #21 N2 #4 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030
H4 #21 C4 #8 2.784 0.284 0.581 -0.296 0.000 3.599 0.028
H4 #21 C6 #12 2.734 0.627 1.035 -0.408 0.000 3.793 0.025
H4 #21 C7 #13 3.161 0.065 0.226 -0.161 0.000 3.793 0.025
H4 #21 C8 #14 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025
H4 #21 C10 #16 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025
H4 #21 C11 #17 3.228 0.037 0.177 -0.140 0.000 3.793 0.025
H4 #21 H1 #18 2.566 0.019 0.131 -0.112 0.000 2.970 0.022
H5 #22 N1 #2 3.454 -0.032 0.028 -0.060 0.000 3.409 0.033
H5 #22 N2 #4 2.647 0.525 0.932 -0.407 0.000 3.563 0.030
H5 #22 C4 #8 2.792 0.272 0.563 -0.291 0.000 3.599 0.028
H5 #22 C6 #12 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025
H5 #22 H1 #18 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H5 #22 H3 #20 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H6 #23 N1 #2 2.751 0.168 0.432 -0.264 0.000 3.409 0.033
H6 #23 N2 #4 2.679 0.449 0.825 -0.377 0.000 3.563 0.030
H6 #23 C2 #5 3.799 -0.026 0.015 -0.041 0.000 3.633 0.027
H6 #23 C3 #7 3.752 -0.026 0.015 -0.041 0.000 3.563 0.029
H6 #23 C4 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #23 C6 #12 3.032 0.148 0.359 -0.210 0.000 3.793 0.025
H6 #23 C11 #17 3.086 0.107 0.295 -0.188 0.000 3.793 0.025
H7 #24 N1 #2 3.272 -0.034 0.022 -0.056 -20.777 3.146 0.036
H7 #24 C4 #8 2.749 0.073 0.280 -0.207 0.000 3.276 0.033
H7 #24 C5 #9 2.621 0.196 0.477 -0.281 0.000 3.276 0.033
H7 #24 N4 #10 2.378 -0.009 0.053 -0.062 -34.878 2.602 0.017
H7 #24 H3 #20 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021
H7 #24 H5 #22 2.431 0.013 0.117 -0.104 0.000 2.792 0.021
H7 #24 H6 #23 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021
H8 #25 N2 #4 2.503 -0.016 0.028 -0.045 -31.964 2.602 0.017
H8 #25 H7 #24 2.240 0.026 0.144 -0.118 23.203 2.614 0.022
H9 #26 N3 #6 2.465 -0.017 0.029 -0.045 -25.786 2.561 0.018
H10 #27 N1 #2 3.201 -0.035 0.029 -0.064 -23.885 3.146 0.036
H10 #27 C2 #5 3.576 -0.027 0.012 -0.039 22.667 3.299 0.033
H10 #27 N3 #6 2.312 -0.005 0.063 -0.069 -30.896 2.561 0.018
H11 #28 N1 #2 2.625 0.092 0.326 -0.234 -29.030 3.146 0.036
H11 #28 C6 #12 2.483 0.690 1.171 -0.481 20.590 3.403 0.031
H11 #28 C7 #13 3.087 -0.012 0.106 -0.118 -7.146 3.403 0.031
H11 #28 C10 #16 3.570 -0.029 0.017 -0.046 -6.193 3.403 0.031
H11 #28 C11 #17 2.779 0.128 0.362 -0.234 -7.924 3.403 0.031
H12 #29 N1 #2 2.675 0.268 0.583 -0.316 -9.499 3.409 0.033
H12 #29 C1 #3 3.270 -0.012 0.093 -0.105 12.882 3.599 0.028
H12 #29 C3 #7 3.458 -0.028 0.042 -0.070 12.919 3.563 0.029
H12 #29 C4 #8 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H12 #29 C9 #15 3.393 -0.003 0.098 -0.102 1.921 3.793 0.025
H12 #29 C10 #16 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #29 C11 #17 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H12 #29 H1 #18 2.347 0.157 0.355 -0.198 0.000 2.970 0.022
H12 #29 H2 #19 3.005 -0.021 0.019 -0.040 0.000 2.970 0.022
H13 #30 CL1 #1 2.848 0.601 1.187 -0.586 -2.281 3.713 0.053
H13 #30 C6 #12 3.414 -0.006 0.091 -0.098 3.763 3.793 0.025
H13 #30 C10 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #30 C11 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H13 #30 H12 #29 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H14 #31 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053
H14 #31 C6 #12 3.418 -0.007 0.090 -0.097 3.759 3.793 0.025
H14 #31 C7 #13 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H14 #31 C8 #14 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H15 #32 N1 #2 2.646 0.317 0.656 -0.339 -9.603 3.409 0.033
H15 #32 C1 #3 3.547 -0.028 0.034 -0.062 11.889 3.599 0.028
H15 #32 C3 #7 3.118 0.013 0.150 -0.137 14.305 3.563 0.029
H15 #32 C5 #9 3.453 -0.026 0.048 -0.074 0.000 3.599 0.028
H15 #32 N5 #11 3.279 -0.031 0.054 -0.084 -11.287 3.409 0.033
H15 #32 C7 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H15 #32 C8 #14 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H15 #32 C9 #15 3.395 -0.003 0.098 -0.101 1.920 3.793 0.025
H15 #32 H6 #23 2.840 -0.020 0.038 -0.058 0.000 2.970 0.022
H15 #32 H14 #31 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO 981051409
New Structure Name/Conformational Index: DABHAP
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 17
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N
O9 #9 O2S O10 #10 O2S N11 #11 N=C C12 #12 C=N
C13 #13 C=C C14 #14 C=C N15 #15 N=C C16 #16 C=N
N17 #17 NC=N O18 #18 OC=C C19 #19 CR C20 #20 CR
H2 #21 HC H3 #22 HC H5 #23 HC H6 #24 HC
H7 #25 HNCC H71 #26 HNCC H13 #27 HC H17 #28 HNCN
H19 #29 HC H191 #30 HC H192 #31 HC H20 #32 HC
H201 #33 HC H202 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18
O9 #9 32 O10 #10 32 N11 #11 9 C12 #12 3
C13 #13 2 C14 #14 2 N15 #15 9 C16 #16 3
N17 #17 40 O18 #18 6 C19 #19 1 C20 #20 1
H2 #21 5 H3 #22 5 H5 #23 5 H6 #24 5
H7 #25 28 H71 #26 28 H13 #27 5 H17 #28 28
H19 #29 5 H191 #30 5 H192 #31 5 H20 #32 5
H201 #33 5 H202 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000
O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000
N17 #17 0.000 O18 #18 0.000 C19 #19 0.000 C20 #20 0.000
H2 #21 0.000 H3 #22 0.000 H5 #23 0.000 H6 #24 0.000
H7 #25 0.000 H71 #26 0.000 H13 #27 0.000 H17 #28 0.000
H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000
H201 #33 0.000 H202 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009
C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.497
O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.638 C12 #12 0.486
C13 #13 -0.136 C14 #14 0.248 N15 #15 -0.621 C16 #16 0.439
N17 #17 -0.500 O18 #18 -0.357 C19 #19 0.280 C20 #20 0.061
H2 #21 0.150 H3 #22 0.150 H5 #23 0.150 H6 #24 0.150
H7 #25 0.400 H71 #26 0.400 H13 #27 0.150 H17 #28 0.400
H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000
H201 #33 0.000 H202 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -61.26977
Bond Stretching 2.16523
Angle Bending 16.77990
Out-of-Plane Bending 0.75448
Stretch-Bend 0.36589
Bond Torsion
Rotatable Bonds 5.32201
Ring Bonds 0.93197
Total Torsion 6.25398
Nonbonded
vdW Repulsion 72.14998
vdW Attraction -37.48240
Net vdW 34.66758
Electrostatic -122.25682
RMS gradient = 3.42E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.243 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573
C1 #1 N7 #7 37 40 0 1.399 1.398 0.001 0.000 6.168
C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.205 5.573
C2 #2 H2 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.176 5.573
C3 #3 H3 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573
C4 #4 S8 #8 37 18 0 1.783 1.770 0.013 0.040 3.281
C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.200 5.573
C5 #5 H5 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 H6 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
N7 #7 H7 #25 40 28 0 1.015 1.018 -0.003 0.003 6.576
N7 #7 H71 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576
S8 #8 O9 #9 18 32 0 1.450 1.450 0.000 0.000 10.748
S8 #8 O10 #10 18 32 0 1.450 1.450 0.000 0.000 10.748
S8 #8 N11 #11 18 9 0 1.619 1.626 -0.007 0.015 4.465
N11 #11 C12 #12 9 3 0 1.295 1.290 0.005 0.020 10.077
C12 #12 C13 #13 3 2 1 1.488 1.468 0.020 0.132 4.565
C12 #12 N17 #17 3 40 0 1.371 1.370 0.001 0.000 6.110
C13 #13 C14 #14 2 2 0 1.346 1.333 0.013 0.104 9.505
C13 #13 H13 #27 2 5 0 1.079 1.083 -0.004 0.007 5.170
C14 #14 N15 #15 2 9 1 1.384 1.360 0.024 0.261 6.385
C14 #14 O18 #18 2 6 0 1.391 1.373 0.018 0.124 5.520
N15 #15 C16 #16 9 3 0 1.301 1.290 0.011 0.083 10.077
C16 #16 N17 #17 3 40 0 1.368 1.370 -0.002 0.002 6.110
C16 #16 C20 #20 3 1 0 1.505 1.492 0.013 0.050 4.190
N17 #17 H17 #28 40 28 0 1.011 1.018 -0.007 0.025 6.576
O18 #18 C19 #19 6 1 0 1.424 1.418 0.006 0.012 5.047
C19 #19 H19 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C19 #19 H191 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C19 #19 H192 #31 1 5 0 1.095 1.093 0.002 0.002 4.766
C20 #20 H20 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C20 #20 H201 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C20 #20 H202 #34 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.1652
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.874 119.977 -1.103 0.018 0.669
C2 C1 #1 N7 37 37 40 0 120.119 121.633 -1.514 0.053 1.045
C6 C1 #1 N7 37 37 40 0 120.141 121.633 -1.492 0.052 1.045
C1 C2 #2 C3 37 37 37 0 120.845 119.977 0.868 0.011 0.669
C1 C2 #2 H2 37 37 5 0 120.130 120.571 -0.441 0.002 0.563
C3 C2 #2 H2 37 37 5 0 119.026 120.571 -1.545 0.030 0.563
C2 C3 #3 C4 37 37 37 0 119.287 119.977 -0.690 0.007 0.669
C2 C3 #3 H3 37 37 5 0 119.651 120.571 -0.920 0.011 0.563
C4 C3 #3 H3 37 37 5 0 121.055 120.571 0.484 0.003 0.563
C3 C4 #4 C5 37 37 37 0 120.677 119.977 0.700 0.007 0.669
C3 C4 #4 S8 37 37 18 0 120.193 113.991 6.202 0.830 1.029
C5 C4 #4 S8 37 37 18 0 119.130 113.991 5.139 0.574 1.029
C4 C5 #5 C6 37 37 37 0 119.346 119.977 -0.631 0.006 0.669
C4 C5 #5 H5 37 37 5 0 120.742 120.571 0.171 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.896 120.571 -0.675 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.776 119.977 0.799 0.009 0.669
C1 C6 #6 H6 37 37 5 0 120.106 120.571 -0.465 0.003 0.563
C5 C6 #6 H6 37 37 5 0 119.117 120.571 -1.454 0.026 0.563
C1 N7 #7 H7 37 40 28 0 114.151 110.288 3.863 0.211 0.662
C1 N7 #7 H71 37 40 28 0 114.242 110.288 3.954 0.221 0.662
H7 N7 #7 H71 28 40 28 0 112.328 109.160 3.168 0.120 0.560
C4 S8 #8 O9 37 18 32 0 107.537 105.280 2.257 0.165 1.497
C4 S8 #8 O10 37 18 32 0 105.429 105.280 0.149 0.001 1.497
C4 S8 #8 N11 37 18 9 0 104.751 102.378 2.373 0.165 1.358
O9 S8 #8 O10 32 18 32 0 120.007 120.924 -0.917 0.029 1.569
O9 S8 #8 N11 32 18 9 0 109.604 109.945 -0.341 0.004 1.583
O10 S8 #8 N11 32 18 9 0 108.411 109.945 -1.534 0.083 1.583
S8 N11 #11 C12 18 9 3 0 124.357 114.743 9.614 2.278 1.205
N11 C12 #12 C13 9 3 2 1 128.660 122.253 6.407 0.714 0.831
N11 C12 #12 N17 9 3 40 0 117.092 128.078 -10.986 2.405 0.844
C13 C12 #12 N17 2 3 40 1 114.245 123.437 -9.192 1.794 0.910
C12 C13 #13 C14 3 2 2 1 117.464 111.297 6.167 0.435 0.545
C12 C13 #13 H13 3 2 5 1 121.936 117.291 4.645 0.223 0.487
C14 C13 #13 H13 2 2 5 0 120.598 121.004 -0.406 0.002 0.535
C13 C14 #14 N15 2 2 9 1 124.884 123.536 1.348 0.038 0.960
C13 C14 #14 O18 2 2 6 0 115.752 121.267 -5.515 0.773 1.117
N15 C14 #14 O18 9 2 6 1 119.364 120.520 -1.156 0.036 1.214
C14 N15 #15 C16 2 9 3 1 117.066 109.856 7.210 1.344 1.242
N15 C16 #16 N17 9 3 40 0 122.775 128.078 -5.303 0.540 0.844
N15 C16 #16 C20 9 3 1 0 118.899 119.788 -0.889 0.017 0.978
N17 C16 #16 C20 40 3 1 0 118.325 118.457 -0.132 0.000 0.979
C12 N17 #17 C16 3 40 3 0 123.554 128.240 -4.686 0.439 0.883
C12 N17 #17 H17 3 40 28 0 116.424 114.808 1.616 0.040 0.700
C16 N17 #17 H17 3 40 28 0 120.021 114.808 5.213 0.402 0.700
C14 O18 #18 C19 2 6 1 0 114.321 103.614 10.707 2.249 0.967
O18 C19 #19 H19 6 1 5 0 111.077 108.577 2.500 0.105 0.781
O18 C19 #19 H191 6 1 5 0 107.811 108.577 -0.766 0.010 0.781
O18 C19 #19 H192 6 1 5 0 111.124 108.577 2.547 0.109 0.781
H19 C19 #19 H191 5 1 5 0 107.824 108.836 -1.012 0.012 0.516
H19 C19 #19 H192 5 1 5 0 110.987 108.836 2.151 0.052 0.516
H191 C19 #19 H192 5 1 5 0 107.851 108.836 -0.985 0.011 0.516
C16 C20 #20 H20 3 1 5 0 110.737 108.385 2.352 0.078 0.650
C16 C20 #20 H201 3 1 5 0 109.487 108.385 1.102 0.017 0.650
C16 C20 #20 H202 3 1 5 0 109.257 108.385 0.872 0.011 0.650
H20 C20 #20 H201 5 1 5 0 109.138 108.836 0.302 0.001 0.516
H20 C20 #20 H202 5 1 5 0 109.160 108.836 0.324 0.001 0.516
H201 C20 #20 H202 5 1 5 0 109.035 108.836 0.199 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 16.7799
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.874 -1.103 0.025 0.029 -0.411
C6 C1 #1 C2 37 37 37 0 118.874 -1.103 0.025 0.029 -0.411
C2 C1 #1 N7 37 37 40 0 120.119 -1.514 0.025 -0.041 0.429
N7 C1 #1 C2 40 37 37 0 120.119 -1.514 0.001 -0.002 0.901
C6 C1 #1 N7 37 37 40 0 120.141 -1.492 0.025 -0.040 0.429
N7 C1 #1 C6 40 37 37 0 120.141 -1.492 0.001 -0.002 0.901
C1 C2 #2 C3 37 37 37 0 120.845 0.868 0.025 -0.023 -0.411
C3 C2 #2 C1 37 37 37 0 120.845 0.868 0.023 -0.021 -0.411
C1 C2 #2 H2 37 37 5 0 120.130 -0.441 0.025 -0.007 0.250
H2 C2 #2 C1 5 37 37 0 120.130 -0.441 0.003 -0.001 0.279
C3 C2 #2 H2 37 37 5 0 119.026 -1.545 0.023 -0.022 0.250
H2 C2 #2 C3 5 37 37 0 119.026 -1.545 0.003 -0.004 0.279
C2 C3 #3 C4 37 37 37 0 119.287 -0.690 0.023 0.016 -0.411
C4 C3 #3 C2 37 37 37 0 119.287 -0.690 0.021 0.015 -0.411
C2 C3 #3 H3 37 37 5 0 119.651 -0.920 0.023 -0.013 0.250
H3 C3 #3 C2 5 37 37 0 119.651 -0.920 0.004 -0.002 0.279
C4 C3 #3 H3 37 37 5 0 121.055 0.484 0.021 0.007 0.250
H3 C3 #3 C4 5 37 37 0 121.055 0.484 0.004 0.001 0.279
C3 C4 #4 C5 37 37 37 0 120.677 0.700 0.021 -0.015 -0.411
C5 C4 #4 C3 37 37 37 0 120.677 0.700 0.023 -0.016 -0.411
C3 C4 #4 S8 37 37 18 0 120.193 6.202 0.021 0.100 0.300
S8 C4 #4 C3 18 37 37 0 120.193 6.202 0.013 0.103 0.500
C5 C4 #4 S8 37 37 18 0 119.130 5.139 0.023 0.087 0.300
S8 C4 #4 C5 18 37 37 0 119.130 5.139 0.013 0.085 0.500
C4 C5 #5 C6 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411
C6 C5 #5 C4 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411
C4 C5 #5 H5 37 37 5 0 120.742 0.171 0.023 0.002 0.250
H5 C5 #5 C4 5 37 37 0 120.742 0.171 0.003 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.896 -0.675 0.023 -0.010 0.250
H5 C5 #5 C6 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279
C1 C6 #6 C5 37 37 37 0 120.776 0.799 0.025 -0.021 -0.411
C5 C6 #6 C1 37 37 37 0 120.776 0.799 0.023 -0.019 -0.411
C1 C6 #6 H6 37 37 5 0 120.106 -0.465 0.025 -0.007 0.250
H6 C6 #6 C1 5 37 37 0 120.106 -0.465 0.003 -0.001 0.279
C5 C6 #6 H6 37 37 5 0 119.117 -1.454 0.023 -0.021 0.250
H6 C6 #6 C5 5 37 37 0 119.117 -1.454 0.003 -0.003 0.279
C1 N7 #7 H7 37 40 28 0 114.151 3.863 0.001 0.002 0.423
H7 N7 #7 C1 28 40 37 0 114.151 3.863 -0.003 -0.005 0.186
C1 N7 #7 H71 37 40 28 0 114.242 3.954 0.001 0.002 0.423
H71 N7 #7 C1 28 40 37 0 114.242 3.954 -0.003 -0.005 0.186
H7 N7 #7 H71 28 40 28 0 112.328 3.168 -0.003 -0.002 0.094
H71 N7 #7 H7 28 40 28 0 112.328 3.168 -0.003 -0.002 0.094
C4 S8 #8 O9 37 18 32 0 107.537 2.257 0.013 0.023 0.300
O9 S8 #8 C4 32 18 37 0 107.537 2.257 0.000 0.001 0.300
C4 S8 #8 O10 37 18 32 0 105.429 0.149 0.013 0.001 0.300
O10 S8 #8 C4 32 18 37 0 105.429 0.149 0.000 0.000 0.300
C4 S8 #8 N11 37 18 9 0 104.751 2.373 0.013 0.024 0.300
N11 S8 #8 C4 9 18 37 0 104.751 2.373 -0.007 -0.012 0.300
O9 S8 #8 O10 32 18 32 0 120.007 -0.917 0.000 0.000 0.404
O10 S8 #8 O9 32 18 32 0 120.007 -0.917 0.000 0.000 0.404
O9 S8 #8 N11 32 18 9 0 109.604 -0.341 0.000 0.000 0.300
N11 S8 #8 O9 9 18 32 0 109.604 -0.341 -0.007 0.002 0.300
O10 S8 #8 N11 32 18 9 0 108.411 -1.534 0.000 0.001 0.300
N11 S8 #8 O10 9 18 32 0 108.411 -1.534 -0.007 0.008 0.300
S8 N11 #11 C12 18 9 3 0 124.357 9.614 -0.007 -0.082 0.500
C12 N11 #11 S8 3 9 18 0 124.357 9.614 0.005 0.039 0.300
N11 C12 #12 C13 9 3 2 1 128.660 6.407 0.005 0.052 0.610
C13 C12 #12 N11 2 3 9 1 128.660 6.407 0.020 0.075 0.227
N11 C12 #12 N17 9 3 40 0 117.092 -10.986 0.005 -0.100 0.680
N17 C12 #12 N11 40 3 9 0 117.092 -10.986 0.001 -0.004 0.260
C13 C12 #12 N17 2 3 40 1 114.245 -9.192 0.020 -0.142 0.300
N17 C12 #12 C13 40 3 2 1 114.245 -9.192 0.001 -0.004 0.300
C12 C13 #13 C14 3 2 2 2 117.464 6.167 0.020 0.035 0.112
C14 C13 #13 C12 2 2 3 2 117.464 6.167 0.013 0.030 0.155
C12 C13 #13 H13 3 2 5 1 121.936 4.645 0.020 0.063 0.264
H13 C13 #13 C12 5 2 3 1 121.936 4.645 -0.004 -0.008 0.156
C14 C13 #13 H13 2 2 5 0 120.598 -0.406 0.013 -0.003 0.207
H13 C13 #13 C14 5 2 2 0 120.598 -0.406 -0.004 0.001 0.157
C13 C14 #14 N15 2 2 9 2 124.884 1.348 0.013 0.013 0.300
N15 C14 #14 C13 9 2 2 2 124.884 1.348 0.024 0.025 0.300
C13 C14 #14 O18 2 2 6 0 115.752 -5.515 0.013 -0.020 0.118
O18 C14 #14 C13 6 2 2 0 115.752 -5.515 0.018 -0.143 0.576
N15 C14 #14 O18 9 2 6 2 119.364 -1.156 0.024 -0.021 0.300
O18 C14 #14 N15 6 2 9 2 119.364 -1.156 0.018 -0.016 0.300
C14 N15 #15 C16 2 9 3 1 117.066 7.210 0.024 0.133 0.300
C16 N15 #15 C14 3 9 2 1 117.066 7.210 0.011 0.059 0.300
N15 C16 #16 N17 9 3 40 0 122.775 -5.303 0.011 -0.098 0.680
N17 C16 #16 N15 40 3 9 0 122.775 -5.303 -0.002 0.008 0.260
N15 C16 #16 C20 9 3 1 0 118.899 -0.889 0.011 -0.007 0.300
C20 C16 #16 N15 1 3 9 0 118.899 -0.889 0.013 -0.009 0.300
N17 C16 #16 C20 40 3 1 0 118.325 -0.132 -0.002 0.000 0.300
C20 C16 #16 N17 1 3 40 0 118.325 -0.132 0.013 -0.001 0.300
C12 N17 #17 C16 3 40 3 0 123.554 -4.686 0.001 -0.002 0.300
C16 N17 #17 C12 3 40 3 0 123.554 -4.686 -0.002 0.008 0.300
C12 N17 #17 H17 3 40 28 0 116.424 1.616 0.001 0.000 0.228
H17 N17 #17 C12 28 40 3 0 116.424 1.616 -0.007 -0.003 0.104
C16 N17 #17 H17 3 40 28 0 120.021 5.213 -0.002 -0.007 0.228
H17 N17 #17 C16 28 40 3 0 120.021 5.213 -0.007 -0.010 0.104
C14 O18 #18 C19 2 6 1 0 114.321 10.707 0.018 0.181 0.375
C19 O18 #18 C14 1 6 2 0 114.321 10.707 0.006 0.024 0.157
O18 C19 #19 H19 6 1 5 0 111.077 2.500 0.006 0.016 0.436
H19 C19 #19 O18 5 1 6 0 111.077 2.500 0.002 0.000 0.013
O18 C19 #19 H191 6 1 5 0 107.811 -0.766 0.006 -0.005 0.436
H191 C19 #19 O18 5 1 6 0 107.811 -0.766 0.001 0.000 0.013
O18 C19 #19 H192 6 1 5 0 111.124 2.547 0.006 0.016 0.436
H192 C19 #19 O18 5 1 6 0 111.124 2.547 0.002 0.000 0.013
H19 C19 #19 H191 5 1 5 0 107.824 -1.012 0.002 -0.001 0.115
H191 C19 #19 H19 5 1 5 0 107.824 -1.012 0.001 0.000 0.115
H19 C19 #19 H192 5 1 5 0 110.987 2.151 0.002 0.001 0.115
H192 C19 #19 H19 5 1 5 0 110.987 2.151 0.002 0.001 0.115
H191 C19 #19 H192 5 1 5 0 107.851 -0.985 0.001 0.000 0.115
H192 C19 #19 H191 5 1 5 0 107.851 -0.985 0.002 -0.001 0.115
C16 C20 #20 H20 3 1 5 0 110.737 2.352 0.013 0.012 0.157
H20 C20 #20 C16 5 1 3 0 110.737 2.352 0.000 0.000 0.115
C16 C20 #20 H201 3 1 5 0 109.487 1.102 0.013 0.006 0.157
H201 C20 #20 C16 5 1 3 0 109.487 1.102 0.001 0.000 0.115
C16 C20 #20 H202 3 1 5 0 109.257 0.872 0.013 0.004 0.157
H202 C20 #20 C16 5 1 3 0 109.257 0.872 0.001 0.000 0.115
H20 C20 #20 H201 5 1 5 0 109.138 0.302 0.000 0.000 0.115
H201 C20 #20 H20 5 1 5 0 109.138 0.302 0.001 0.000 0.115
H20 C20 #20 H202 5 1 5 0 109.160 0.324 0.000 0.000 0.115
H202 C20 #20 H20 5 1 5 0 109.160 0.324 0.001 0.000 0.115
H201 C20 #20 H202 5 1 5 0 109.035 0.199 0.001 0.000 0.115
H202 C20 #20 H201 5 1 5 0 109.035 0.199 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3659
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N7 #7 37 37 37 40 9.182 0.085 0.046
C2 C1 N7 C6 #6 37 37 40 37 -9.296 0.087 0.046
C6 C1 N7 C2 #2 37 37 40 37 9.299 0.087 0.046
C1 C2 C3 H2 #21 37 37 37 5 -0.064 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 0.064 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 -0.063 0.000 0.015
C2 C3 C4 H3 #22 37 37 37 5 -0.803 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.806 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.817 0.000 0.015
C3 C4 C5 S8 #8 37 37 37 18 0.000 0.000 0.035
C3 C4 S8 C5 #5 37 37 18 37 0.000 0.000 0.035
C5 C4 S8 C3 #3 37 37 18 37 0.000 0.000 0.035
C4 C5 C6 H5 #23 37 37 37 5 -1.238 0.001 0.015
C4 C5 H5 C6 #6 37 37 5 37 1.256 0.001 0.015
C6 C5 H5 C4 #4 37 37 5 37 -1.245 0.001 0.015
C1 C6 C5 H6 #24 37 37 37 5 0.202 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 -0.200 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.198 0.000 0.015
C1 N7 H7 H71 #26 37 40 28 28 43.330 0.165 0.004
C1 N7 H71 H7 #25 37 40 28 28 -43.368 0.165 0.004
H7 N7 H71 C1 #1 28 40 28 37 42.600 0.159 0.004
N11 C12 C13 N17 #17 9 3 2 40 -0.599 0.001 0.130
N11 C12 N17 C13 #13 9 3 40 2 0.526 0.001 0.130
C13 C12 N17 N11 #11 2 3 40 9 -0.513 0.001 0.130
C12 C13 C14 H13 #27 3 2 2 5 -0.474 0.000 0.012
C12 C13 H13 C14 #14 3 2 5 2 0.496 0.000 0.012
C14 C13 H13 C12 #12 2 2 5 3 -0.489 0.000 0.012
C13 C14 N15 O18 #18 2 2 9 6 0.000 0.000 0.020
C13 C14 O18 N15 #15 2 2 6 9 0.000 0.000 0.020
N15 C14 O18 C13 #13 9 2 6 2 0.000 0.000 0.020
N15 C16 N17 C20 #20 9 3 40 1 0.432 0.001 0.130
N15 C16 C20 N17 #17 9 3 1 40 -0.415 0.000 0.130
N17 C16 C20 N15 #15 40 3 1 9 0.413 0.000 0.130
C12 N17 C16 H17 #28 3 40 3 28 0.431 0.000 -0.005
C12 N17 H17 C16 #16 3 40 28 3 -0.401 0.000 -0.005
C16 N17 H17 C12 #12 3 40 28 3 0.415 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7545
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.922 0.008 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.002 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -2.008 0.009 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 4.955 0.052 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -174.812 0.057 0.000 7.000 0.000
C2 C1 #1 N7 #7 H7 37 37 40 28 0 -29.644 3.020 0.715 2.628 3.355
C2 C1 #1 N7 #7 H71 37 37 40 28 0 -160.832 1.079 0.715 2.628 3.355
C2 C3 #3 C4 #4 C5 37 37 37 37 0 1.116 0.003 0.000 7.000 0.000
C2 C3 #3 C4 #4 S8 37 37 37 18 0 -178.830 0.003 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -4.914 0.051 0.000 7.000 0.000
C3 C2 #2 C1 #1 N7 37 37 37 40 0 -174.283 0.069 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.073 0.002 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 177.487 0.013 0.000 7.000 0.000
C3 C4 #4 S8 #8 O9 37 37 18 32 0 13.819 -0.759 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 O10 37 37 18 32 0 -115.328 -1.439 -0.173 -0.965 -0.610
C3 C4 #4 S8 #8 N11 37 37 18 9 0 130.375 -0.975 0.000 -1.200 -0.300
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -178.005 0.008 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 177.761 0.011 0.000 7.000 0.000
C4 S8 #8 N11 #11 C12 37 18 9 3 0 -69.490 0.000 0.000 0.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -177.947 0.009 0.000 7.000 0.000
C5 C4 #4 S8 #8 O9 37 37 18 32 0 -166.128 -0.135 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 O10 37 37 18 32 0 64.726 -0.922 -0.173 -0.965 -0.610
C5 C4 #4 S8 #8 N11 37 37 18 9 0 -49.571 -0.717 0.000 -1.200 -0.300
C5 C6 #6 C1 #1 N7 37 37 37 40 0 174.321 0.069 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 175.012 0.053 0.000 7.000 0.000
C6 C1 #1 N7 #7 H7 37 37 40 28 0 161.122 1.049 0.715 2.628 3.355
C6 C1 #1 N7 #7 H71 37 37 40 28 0 29.935 3.005 0.715 2.628 3.355
C6 C5 #5 C4 #4 S8 37 37 37 18 0 178.873 0.003 0.000 7.000 0.000
N7 C1 #1 C2 #2 H2 40 37 37 5 0 5.643 0.068 0.000 7.000 0.000
N7 C1 #1 C6 #6 H6 40 37 37 5 0 -5.445 0.063 0.000 7.000 0.000
S8 C4 #4 C3 #3 H3 18 37 37 5 0 2.107 0.009 0.000 7.000 0.000
S8 C4 #4 C5 #5 H5 18 37 37 5 0 -2.567 0.014 0.000 7.000 0.000
S8 N11 #11 C12 #12 C13 18 9 3 2 0 0.665 0.002 0.000 16.000 0.000
S8 N11 #11 C12 #12 N17 18 9 3 40 0 179.992 0.000 0.000 16.000 0.000
O9 S8 #8 N11 #11 C12 32 18 9 3 0 45.632 0.000 0.000 0.000 0.000
O10 S8 #8 N11 #11 C12 32 18 9 3 0 178.325 0.000 0.000 0.000 0.000
N11 C12 #12 C13 #13 C14 9 3 2 2 1 178.353 0.002 0.296 1.514 0.481
N11 C12 #12 C13 #13 H13 9 3 2 5 1 -2.206 -0.756 -0.290 1.519 -0.470
N11 C12 #12 N17 #17 C16 9 3 40 3 0 -178.514 0.003 0.000 3.900 0.000
N11 C12 #12 N17 #17 H17 9 3 40 28 0 1.968 1.085 1.496 4.369 -0.417
C12 C13 #13 C14 #14 N15 3 2 2 9 0 0.214 0.000 0.000 12.000 0.000
C12 C13 #13 C14 #14 O18 3 2 2 6 0 -179.777 0.000 0.000 12.000 0.000
C12 N17 #17 C16 #16 N15 3 40 3 9 0 0.031 0.000 0.000 3.900 0.000
C12 N17 #17 C16 #16 C20 3 40 3 1 0 179.540 0.000 0.000 3.900 0.000
C13 C12 #12 N17 #17 C16 2 3 40 3 2 0.909 0.001 0.000 3.600 0.000
C13 C12 #12 N17 #17 H17 2 3 40 28 2 -178.609 0.002 0.000 3.600 0.000
C13 C14 #14 N15 #15 C16 2 2 9 3 1 0.742 0.000 0.000 1.800 0.000
C13 C14 #14 O18 #18 C19 2 2 6 1 0 -176.181 0.005 -1.953 3.953 -1.055
C14 C13 #13 C12 #12 N17 2 2 3 40 1 -0.990 0.001 0.000 2.500 0.000
C14 N15 #15 C16 #16 N17 2 9 3 40 0 -0.879 0.004 0.000 16.000 0.000
C14 N15 #15 C16 #16 C20 2 9 3 1 0 179.615 0.001 0.000 16.000 0.000
C14 O18 #18 C19 #19 H19 2 6 1 5 0 -63.260 0.002 0.000 0.000 0.306
C14 O18 #18 C19 #19 H191 2 6 1 5 0 178.811 0.000 0.000 0.000 0.306
C14 O18 #18 C19 #19 H192 2 6 1 5 0 60.822 0.000 0.000 0.000 0.306
N15 C14 #14 C13 #13 H13 9 2 2 5 0 -179.235 0.002 0.000 12.000 0.000
N15 C14 #14 O18 #18 C19 9 2 6 1 2 3.828 0.016 0.000 3.600 0.000
N15 C16 #16 N17 #17 H17 9 3 40 28 0 179.533 0.000 1.496 4.369 -0.417
N15 C16 #16 C20 #20 H20 9 3 1 5 0 -4.582 0.298 0.000 0.400 0.300
N15 C16 #16 C20 #20 H201 9 3 1 5 0 -124.969 0.564 0.000 0.400 0.300
N15 C16 #16 C20 #20 H202 9 3 1 5 0 115.684 0.621 0.000 0.400 0.300
C16 N15 #15 C14 #14 O18 3 9 2 6 1 -179.268 0.000 0.000 1.800 0.000
N17 C12 #12 C13 #13 H13 40 3 2 5 1 178.451 0.002 0.000 2.500 0.000
N17 C16 #16 C20 #20 H20 40 3 1 5 0 175.889 0.006 0.000 0.400 0.300
N17 C16 #16 C20 #20 H201 40 3 1 5 0 55.502 0.276 0.000 0.400 0.300
N17 C16 #16 C20 #20 H202 40 3 1 5 0 -63.845 0.325 0.000 0.400 0.300
O18 C14 #14 C13 #13 H13 6 2 2 5 0 0.774 0.002 0.000 12.000 0.000
C20 C16 #16 N17 #17 H17 1 3 40 28 0 -0.958 0.001 0.000 3.900 0.000
H2 C2 #2 C3 #3 H3 5 37 37 5 0 1.071 0.002 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.811 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.2540
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.267 34.668 72.150 -37.482 -122.257 5.322
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.798 3.922 5.763 -1.840 -0.079 4.193 0.068
C5 #5 C2 #2 2.792 4.004 5.870 -1.865 1.972 4.193 0.068
C6 #6 C3 #3 2.793 3.981 5.840 -1.858 1.971 4.193 0.068
N7 #7 C3 #3 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
N7 #7 C4 #4 4.191 -0.065 0.044 -0.109 0.634 4.055 0.068
N7 #7 C5 #5 3.704 -0.034 0.211 -0.245 8.956 4.055 0.068
S8 #8 C1 #1 4.580 -0.097 0.032 -0.129 10.736 4.100 0.133
S8 #8 C2 #2 4.058 -0.133 0.152 -0.285 -13.612 4.100 0.133
S8 #8 C6 #6 4.050 -0.133 0.156 -0.289 -13.641 4.100 0.133
O9 #9 C2 #2 4.333 -0.051 0.020 -0.071 7.388 3.955 0.064
O9 #9 C3 #3 2.944 1.107 1.977 -0.870 8.111 3.955 0.064
O9 #9 C5 #5 3.884 -0.064 0.081 -0.145 6.172 3.955 0.064
O10 #10 C3 #3 3.618 -0.034 0.196 -0.230 6.620 3.955 0.064
O10 #10 C5 #5 3.178 0.354 0.887 -0.532 7.522 3.955 0.064
O10 #10 C6 #6 4.481 -0.044 0.013 -0.057 7.146 3.955 0.064
N11 #11 C3 #3 3.840 -0.061 0.117 -0.178 6.127 4.015 0.066
N11 #11 C5 #5 3.119 0.631 1.313 -0.682 7.520 4.015 0.066
N11 #11 C6 #6 4.434 -0.051 0.018 -0.069 7.088 4.015 0.066
C12 #12 C3 #3 4.163 -0.066 0.054 -0.120 -5.741 4.095 0.067
C12 #12 C4 #4 3.269 0.412 0.989 -0.577 -0.328 4.095 0.067
C12 #12 C5 #5 3.674 -0.013 0.259 -0.271 -6.495 4.095 0.067
C12 #12 O9 #9 3.002 0.549 1.204 -0.654 -25.754 3.823 0.068
C12 #12 O10 #10 3.723 -0.067 0.096 -0.162 -20.836 3.823 0.068
C13 #13 C2 #2 4.724 -0.048 0.014 -0.062 1.415 4.193 0.068
C13 #13 C3 #3 3.827 -0.033 0.213 -0.246 1.742 4.193 0.068
C13 #13 C4 #4 3.427 0.271 0.773 -0.502 0.117 4.193 0.068
C13 #13 C5 #5 4.082 -0.066 0.095 -0.162 1.635 4.193 0.068
C13 #13 S8 #8 3.144 1.537 3.028 -1.491 -15.829 4.100 0.133
C13 #13 O9 #9 3.019 0.790 1.530 -0.740 9.537 3.955 0.064
C13 #13 O10 #10 4.538 -0.041 0.011 -0.052 6.379 3.955 0.064
C14 #14 C4 #4 4.644 -0.051 0.018 -0.069 -0.158 4.193 0.068
C14 #14 S8 #8 4.480 -0.107 0.042 -0.149 27.182 4.100 0.133
C14 #14 O9 #9 4.301 -0.053 0.022 -0.074 -12.289 3.955 0.064
C14 #14 N11 #11 3.658 -0.031 0.213 -0.244 -10.616 4.015 0.066
N15 #15 N11 #11 4.117 -0.059 0.025 -0.084 31.570 3.789 0.072
N15 #15 C12 #12 2.830 1.585 2.669 -1.084 -26.080 3.892 0.069
C16 #16 N11 #11 3.555 -0.034 0.215 -0.249 -19.351 3.892 0.069
C16 #16 C13 #13 2.746 3.679 5.437 -1.758 -5.302 4.095 0.067
N17 #17 C4 #4 4.476 -0.052 0.019 -0.071 0.330 4.055 0.068
N17 #17 C5 #5 4.586 -0.047 0.014 -0.061 5.372 4.055 0.068
N17 #17 S8 #8 3.816 -0.133 0.211 -0.344 -48.215 3.945 0.138
N17 #17 O9 #9 4.309 -0.047 0.012 -0.060 24.759 3.767 0.072
N17 #17 C14 #14 2.672 4.418 6.410 -1.992 -11.330 4.055 0.068
O18 #18 C12 #12 3.684 -0.065 0.099 -0.164 -11.553 3.799 0.067
O18 #18 C16 #16 3.562 -0.053 0.151 -0.205 -10.798 3.799 0.067
O18 #18 N17 #17 4.063 -0.058 0.024 -0.083 14.398 3.742 0.071
C19 #19 C13 #13 3.585 0.019 0.325 -0.306 -2.601 4.075 0.067
C19 #19 N15 #15 2.659 2.960 4.513 -1.553 -15.985 3.867 0.069
C19 #19 C16 #16 3.959 -0.068 0.068 -0.136 10.182 3.961 0.068
C20 #20 C12 #12 3.761 -0.060 0.130 -0.190 1.936 3.961 0.068
C20 #20 C13 #13 4.251 -0.062 0.039 -0.101 -0.639 4.075 0.067
C20 #20 C14 #14 3.684 -0.022 0.235 -0.257 1.008 4.075 0.067
H2 #21 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #21 C5 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H2 #21 C6 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H2 #21 N7 #7 2.663 0.485 0.877 -0.392 -12.395 3.563 0.030
H3 #22 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025
H3 #22 C5 #5 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025
H3 #22 C6 #6 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #22 S8 #8 2.918 0.316 0.773 -0.458 18.843 3.643 0.054
H3 #22 O9 #9 2.561 0.447 0.853 -0.407 -12.402 3.368 0.034
H3 #22 C13 #13 3.913 -0.024 0.016 -0.040 -1.704 3.793 0.025
H3 #22 H2 #21 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H5 #23 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #23 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H5 #23 C3 #3 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H5 #23 S8 #8 2.889 0.374 0.862 -0.488 19.029 3.643 0.054
H5 #23 O10 #10 3.040 -0.011 0.123 -0.134 -10.477 3.368 0.034
H5 #23 N11 #11 2.875 0.106 0.325 -0.219 -10.866 3.489 0.031
H5 #23 C12 #12 3.575 -0.027 0.034 -0.061 6.672 3.633 0.027
H6 #24 C2 #2 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H6 #24 C3 #3 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H6 #24 C4 #4 3.393 -0.003 0.099 -0.102 -0.098 3.793 0.025
H6 #24 N7 #7 2.662 0.486 0.879 -0.392 -12.396 3.563 0.030
H6 #24 H5 #23 2.468 0.061 0.204 -0.144 2.226 2.970 0.022
H7 #25 C2 #2 2.589 0.402 0.770 -0.368 -5.662 3.403 0.031
H7 #25 C6 #6 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031
H7 #25 H2 #21 2.423 0.015 0.121 -0.106 8.057 2.792 0.021
H71 #26 C2 #2 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031
H71 #26 C6 #6 2.592 0.396 0.761 -0.365 -5.656 3.403 0.031
H71 #26 H6 #24 2.427 0.014 0.119 -0.105 8.045 2.792 0.021
H13 #27 C2 #2 4.035 -0.022 0.011 -0.033 -1.829 3.793 0.025
H13 #27 C3 #3 3.080 0.112 0.302 -0.190 -2.387 3.793 0.025
H13 #27 C4 #4 3.017 0.161 0.378 -0.217 -0.146 3.793 0.025
H13 #27 C5 #5 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025
H13 #27 S8 #8 2.906 0.339 0.809 -0.470 25.225 3.643 0.054
H13 #27 O9 #9 2.467 0.725 1.242 -0.517 -12.866 3.368 0.034
H13 #27 N11 #11 2.870 0.109 0.331 -0.222 -8.162 3.489 0.031
H13 #27 N15 #15 3.388 -0.030 0.045 -0.076 -6.748 3.489 0.031
H13 #27 C16 #16 3.824 -0.025 0.014 -0.039 5.645 3.633 0.027
H13 #27 N17 #17 3.400 -0.027 0.054 -0.081 -5.414 3.563 0.030
H13 #27 O18 #18 2.520 0.478 0.903 -0.425 -5.185 3.325 0.035
H13 #27 H3 #22 2.975 -0.022 0.021 -0.043 2.470 2.970 0.022
H17 #28 N11 #11 2.423 -0.015 0.035 -0.051 -25.698 2.561 0.018
H17 #28 C13 #13 3.321 -0.031 0.043 -0.073 -4.007 3.403 0.031
H17 #28 C14 #14 3.683 -0.026 0.011 -0.037 8.814 3.403 0.031
H17 #28 C20 #20 2.626 0.189 0.467 -0.278 2.271 3.276 0.033
H19 #29 C13 #13 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025
H19 #29 C14 #14 2.683 0.774 1.234 -0.460 0.000 3.793 0.025
H19 #29 N15 #15 2.619 0.478 0.877 -0.399 0.000 3.489 0.031
H19 #29 C16 #16 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027
H191 #30 C14 #14 3.281 0.020 0.146 -0.126 0.000 3.793 0.025
H191 #30 N15 #15 3.745 -0.027 0.012 -0.039 0.000 3.489 0.031
H192 #31 C13 #13 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025
H192 #31 C14 #14 2.666 0.832 1.311 -0.479 0.000 3.793 0.025
H192 #31 N15 #15 2.640 0.430 0.809 -0.379 0.000 3.489 0.031
H192 #31 C16 #16 3.853 -0.025 0.013 -0.037 0.000 3.633 0.027
H20 #32 C14 #14 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025
H20 #32 N15 #15 2.525 0.756 1.261 -0.504 0.000 3.489 0.031
H20 #32 N17 #17 3.378 -0.026 0.058 -0.084 0.000 3.563 0.030
H201 #33 N15 #15 3.154 -0.011 0.110 -0.120 0.000 3.489 0.031
H201 #33 N17 #17 2.730 0.347 0.681 -0.334 0.000 3.563 0.030
H201 #33 H17 #28 2.616 -0.017 0.048 -0.065 0.000 2.792 0.021
H202 #34 N15 #15 3.099 0.001 0.136 -0.135 0.000 3.489 0.031
H202 #34 N17 #17 2.783 0.261 0.557 -0.295 0.000 3.563 0.030
H202 #34 H17 #28 2.723 -0.021 0.029 -0.050 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S 981051409
New Structure Name/Conformational Index: DABLIB
RING 1 HAS 3 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 3 IS A 3-MEMBERED RING
SUBRING 2 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR3R C2 #2 CR C3 #3 CR3R F1 #4 F
F2 #5 F H1 #6 HC H2 #7 HC C1B #8 CR3R
C1J #9 CR3R H2J #10 HC C2H #11 CR H1B #12 HC
C1H #13 CR3R C3H #14 CR3R H1J #15 HC H2H #16 HC
H2B #17 HC H1H #18 HC F1H #19 F F2H #20 F
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 22 C2 #2 1 C3 #3 22 F1 #4 11
F2 #5 11 H1 #6 5 H2 #7 5 C1B #8 22
C1J #9 22 H2J #10 5 C2H #11 1 H1B #12 5
C1H #13 22 C3H #14 22 H1J #15 5 H2H #16 5
H2B #17 5 H1H #18 5 F1H #19 11 F2H #20 11
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 F1 #4 0.000
F2 #5 0.000 H1 #6 0.000 H2 #7 0.000 C1B #8 0.000
C1J #9 0.000 H2J #10 0.000 C2H #11 0.000 H1B #12 0.000
C1H #13 0.000 C3H #14 0.000 H1J #15 0.000 H2H #16 0.000
H2B #17 0.000 H1H #18 0.000 F1H #19 0.000 F2H #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.195 C2 #2 0.190 C3 #3 0.463 F1 #4 -0.232
F2 #5 -0.232 H1 #6 0.100 H2 #7 0.000 C1B #8 -0.195
C1J #9 -0.195 H2J #10 0.000 C2H #11 0.190 H1B #12 0.100
C1H #13 -0.195 C3H #14 0.463 H1J #15 0.100 H2H #16 0.000
H2B #17 0.000 H1H #18 0.100 F1H #19 -0.232 F2H #20 -0.232
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -0.78635
Bond Stretching 0.92409
Angle Bending 7.79381
Out-of-Plane Bending 0.00000
Stretch-Bend -0.70934
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 14.50139
Total Torsion 14.50139
Nonbonded
vdW Repulsion 19.71701
vdW Attraction -14.03960
Net vdW 5.67741
Electrostatic -28.97370
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 22 1 0 1.494 1.482 0.012 0.041 4.286
C1 #1 C3 #3 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1 #1 H1 #6 22 5 0 1.083 1.082 0.001 0.001 5.191
C1 #1 C1B #8 22 22 0 1.520 1.499 0.021 0.119 3.969
C2 #2 H2 #7 1 5 0 1.097 1.093 0.004 0.005 4.766
C2 #2 C1J #9 1 22 0 1.494 1.482 0.012 0.041 4.286
C2 #2 H2J #10 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 F1 #4 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3 #3 F2 #5 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3 #3 C1B #8 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1B #8 C2H #11 22 1 0 1.494 1.482 0.012 0.041 4.286
C1B #8 H1B #12 22 5 0 1.083 1.082 0.001 0.001 5.191
C1J #9 C1H #13 22 22 0 1.520 1.499 0.021 0.119 3.969
C1J #9 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1J #9 H1J #15 22 5 0 1.083 1.082 0.001 0.001 5.191
C2H #11 C1H #13 1 22 0 1.494 1.482 0.012 0.041 4.286
C2H #11 H2H #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C2H #11 H2B #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C1H #13 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969
C1H #13 H1H #18 22 5 0 1.083 1.082 0.001 0.001 5.191
C3H #14 F1H #19 22 11 0 1.375 1.389 -0.014 0.074 5.296
C3H #14 F2H #20 22 11 0 1.375 1.389 -0.014 0.074 5.296
TOTAL BOND STRAIN ENERGY = 0.9241
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 1 22 22 0 119.285 118.246 1.039 0.020 0.871
C2 C1 #1 H1 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C2 C1 #1 C1B 1 22 22 0 122.338 118.246 4.092 0.311 0.871
C3 C1 #1 H1 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C3 C1 #1 C1B 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
H1 C1 #1 C1B 5 22 22 0 118.300 117.875 0.425 0.002 0.583
C1 C2 #2 H2 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1 C2 #2 C1J 22 1 22 0 115.325 111.226 4.099 0.354 0.990
C1 C2 #2 H2J 22 1 5 0 108.576 110.380 -1.804 0.045 0.618
H2 C2 #2 C1J 5 1 22 0 108.576 110.380 -1.804 0.045 0.618
H2 C2 #2 H2J 5 1 5 0 105.976 108.836 -2.860 0.094 0.516
C1J C2 #2 H2J 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1 C3 #3 F1 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1 C3 #3 F2 22 22 11 0 121.042 116.086 4.956 0.552 1.062
C1 C3 #3 C1B 22 22 22 3 61.518 60.000 1.518 0.009 0.171
F1 C3 #3 F2 11 22 11 0 107.395 102.859 4.536 0.703 1.610
F1 C3 #3 C1B 11 22 22 0 120.119 116.086 4.033 0.368 1.062
F2 C3 #3 C1B 11 22 22 0 121.042 116.086 4.956 0.552 1.062
C1 C1B #8 C3 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
C1 C1B #8 C2H 22 22 1 0 122.338 118.246 4.092 0.311 0.871
C1 C1B #8 H1B 22 22 5 0 118.300 117.875 0.425 0.002 0.583
C3 C1B #8 C2H 22 22 1 0 119.285 118.246 1.039 0.020 0.871
C3 C1B #8 H1B 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C2H C1B #8 H1B 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C2 C1J #9 C1H 1 22 22 0 122.338 118.246 4.092 0.311 0.871
C2 C1J #9 C3H 1 22 22 0 119.285 118.246 1.039 0.020 0.871
C2 C1J #9 H1J 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C1H C1J #9 C3H 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
C1H C1J #9 H1J 22 22 5 0 118.300 117.875 0.425 0.002 0.583
C3H C1J #9 H1J 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C1B C2H #11 C1H 22 1 22 0 115.325 111.226 4.099 0.354 0.990
C1B C2H #11 H2H 22 1 5 0 108.576 110.380 -1.804 0.045 0.618
C1B C2H #11 H2B 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1H C2H #11 H2H 22 1 5 0 108.993 110.380 -1.387 0.026 0.618
C1H C2H #11 H2B 22 1 5 0 108.576 110.380 -1.804 0.045 0.618
H2H C2H #11 H2B 5 1 5 0 105.976 108.836 -2.860 0.094 0.516
C1J C1H #13 C2H 22 22 1 0 122.338 118.246 4.092 0.311 0.871
C1J C1H #13 C3H 22 22 22 3 59.241 60.000 -0.759 0.002 0.171
C1J C1H #13 H1H 22 22 5 0 118.300 117.875 0.425 0.002 0.583
C2H C1H #13 C3H 1 22 22 0 119.285 118.246 1.039 0.020 0.871
C2H C1H #13 H1H 1 22 5 0 111.997 111.788 0.209 0.001 0.604
C3H C1H #13 H1H 22 22 5 0 116.093 117.875 -1.782 0.041 0.583
C1J C3H #14 C1H 22 22 22 3 61.518 60.000 1.518 0.009 0.171
C1J C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1J C3H #14 F2H 22 22 11 0 121.042 116.086 4.956 0.552 1.062
C1H C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062
C1H C3H #14 F2H 22 22 11 0 121.042 116.086 4.956 0.552 1.062
F1H C3H #14 F2H 11 22 11 0 107.395 102.859 4.536 0.703 1.610
TOTAL ANGLE STRAIN ENERGY = 7.7938
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3 C1 #1 C2 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2 C1 #1 H1 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1 C1 #1 C2 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C2 C1 #1 C1B 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1B C1 #1 C2 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C3 C1 #1 H1 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1 C1 #1 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
H1 C1 #1 C1B 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C1B C1 #1 H1 22 22 5 0 118.300 0.425 0.021 0.002 0.108
C1 C2 #2 H2 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2 C2 #2 C1 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1 C2 #2 C1J 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1J C2 #2 C1 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1 C2 #2 H2J 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2J C2 #2 C1 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
H2 C2 #2 C1J 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
C1J C2 #2 H2 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2 C2 #2 H2J 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
H2J C2 #2 H2 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
C1J C2 #2 H2J 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2J C2 #2 C1J 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1 C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1 C3 #3 C1 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1 C3 #3 F2 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
F2 C3 #3 C1 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
F1 C3 #3 F2 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F2 C3 #3 F1 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F1 C3 #3 C1B 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1B C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F2 C3 #3 C1B 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
C1B C3 #3 F2 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
C1 C1B #8 C2H 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C2H C1B #8 C1 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1 C1B #8 H1B 22 22 5 0 118.300 0.425 0.021 0.002 0.108
H1B C1B #8 C1 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C3 C1B #8 C2H 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2H C1B #8 C3 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3 C1B #8 H1B 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1B C1B #8 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C2H C1B #8 H1B 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1B C1B #8 C2H 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C2 C1J #9 C1H 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1H C1J #9 C2 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C2 C1J #9 C3H 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3H C1J #9 C2 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2 C1J #9 H1J 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1J C1J #9 C2 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C1H C1J #9 H1J 22 22 5 0 118.300 0.425 0.021 0.002 0.108
H1J C1J #9 C1H 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C3H C1J #9 H1J 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1J C1J #9 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C1B C2H #11 C1H 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1H C2H #11 C1B 22 1 22 0 115.325 4.099 0.012 0.036 0.300
C1B C2H #11 H2H 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2H C2H #11 C1B 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
C1B C2H #11 H2B 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2B C2H #11 C1B 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1H C2H #11 H2H 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267
H2H C2H #11 C1H 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055
C1H C2H #11 H2B 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267
H2B C2H #11 C1H 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055
H2H C2H #11 H2B 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
H2B C2H #11 H2H 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115
C1J C1H #13 C2H 22 22 1 0 122.338 4.092 0.021 0.008 0.039
C2H C1H #13 C1J 1 22 22 0 122.338 4.092 0.012 0.024 0.199
C1J C1H #13 H1H 22 22 5 0 118.300 0.425 0.021 0.002 0.108
H1H C1H #13 C1J 5 22 22 0 118.300 0.425 0.001 0.000 0.181
C2H C1H #13 C3H 1 22 22 0 119.285 1.039 0.012 0.006 0.199
C3H C1H #13 C2H 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039
C2H C1H #13 H1H 1 22 5 0 111.997 0.209 0.012 0.000 0.067
H1H C1H #13 C2H 5 22 1 0 111.997 0.209 0.001 0.000 0.174
C3H C1H #13 H1H 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108
H1H C1H #13 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181
C1J C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1H C3H #14 C1J 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1J C3H #14 F2H 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
F2H C3H #14 C1J 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
C1H C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300
F1H C3H #14 C1H 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300
C1H C3H #14 F2H 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300
F2H C3H #14 C1H 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300
F1H C3H #14 F2H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
F2H C3H #14 F1H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7093
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C1J #9 C1H 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236
C1 C2 #2 C1J #9 C3H 22 1 22 22 0 -70.188 0.016 0.000 0.000 0.236
C1 C2 #2 C1J #9 H1J 22 1 22 5 0 149.420 0.122 0.000 0.000 0.236
C1 C3 #3 C1B #8 C2H 22 22 22 1 0 -112.328 0.227 0.000 0.000 0.236
C1 C3 #3 C1B #8 H1B 22 22 22 5 0 108.835 0.216 0.000 0.000 0.236
C1 C1B #8 C3 #3 F1 22 22 22 11 0 -110.198 0.221 0.000 0.000 0.236
C1 C1B #8 C3 #3 F2 22 22 22 11 0 110.990 0.223 0.000 0.000 0.236
C1 C1B #8 C2H #11 C1H 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236
C1 C1B #8 C2H #11 H2H 22 22 1 5 0 -122.607 0.235 0.000 0.000 0.236
C1 C1B #8 C2H #11 H2B 22 22 1 5 0 122.384 0.235 0.000 0.000 0.236
C2 C1 #1 C3 #3 F1 1 22 22 11 0 -137.474 0.190 0.000 0.000 0.236
C2 C1 #1 C3 #3 F2 1 22 22 11 0 1.338 0.236 0.000 0.000 0.236
C2 C1 #1 C3 #3 C1B 1 22 22 22 0 112.328 0.227 0.000 0.000 0.236
C2 C1 #1 C1B #8 C3 1 22 22 22 0 -107.273 0.211 0.000 0.000 0.236
C2 C1 #1 C1B #8 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236
C2 C1 #1 C1B #8 H1B 1 22 22 5 0 147.606 0.133 0.000 0.000 0.236
C2 C1J #9 C1H #13 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236
C2 C1J #9 C1H #13 C3H 1 22 22 22 0 -107.273 0.211 0.000 0.000 0.236
C2 C1J #9 C1H #13 H1H 1 22 22 5 0 147.606 0.133 0.000 0.000 0.236
C2 C1J #9 C3H #14 C1H 1 22 22 22 0 112.328 0.227 0.000 0.000 0.236
C2 C1J #9 C3H #14 F1H 1 22 22 11 0 -137.474 0.190 0.000 0.000 0.236
C2 C1J #9 C3H #14 F2H 1 22 22 11 0 1.338 0.236 0.000 0.000 0.236
C3 C1 #1 C2 #2 H2 22 22 1 5 0 167.428 0.025 0.000 0.000 0.236
C3 C1 #1 C2 #2 C1J 22 22 1 22 0 -70.188 0.016 0.000 0.000 0.236
C3 C1 #1 C2 #2 H2J 22 22 1 5 0 52.420 0.009 0.000 0.000 0.236
C3 C1 #1 C1B #8 C2H 22 22 22 1 0 107.273 0.211 0.000 0.000 0.236
C3 C1 #1 C1B #8 H1B 22 22 22 5 0 -105.121 0.202 0.000 0.000 0.236
C3 C1B #8 C1 #1 H1 22 22 22 5 0 105.121 0.202 0.000 0.000 0.236
C3 C1B #8 C2H #11 C1H 22 22 1 22 0 70.188 0.016 0.000 0.000 0.236
C3 C1B #8 C2H #11 H2H 22 22 1 5 0 -52.420 0.009 0.000 0.000 0.236
C3 C1B #8 C2H #11 H2B 22 22 1 5 0 -167.428 0.025 0.000 0.000 0.236
F1 C3 #3 C1 #1 H1 11 22 22 5 0 1.363 0.236 0.000 0.000 0.236
F1 C3 #3 C1 #1 C1B 11 22 22 22 0 110.198 0.221 0.000 0.000 0.236
F1 C3 #3 C1B #8 C2H 11 22 22 1 0 137.474 0.190 0.000 0.000 0.236
F1 C3 #3 C1B #8 H1B 11 22 22 5 0 -1.363 0.236 0.000 0.000 0.236
F2 C3 #3 C1 #1 H1 11 22 22 5 0 140.175 0.176 0.000 0.000 0.236
F2 C3 #3 C1 #1 C1B 11 22 22 22 0 -110.990 0.223 0.000 0.000 0.236
F2 C3 #3 C1B #8 C2H 11 22 22 1 0 -1.338 0.236 0.000 0.000 0.236
F2 C3 #3 C1B #8 H1B 11 22 22 5 0 -140.175 0.176 0.000 0.000 0.236
H1 C1 #1 C2 #2 H2 5 22 1 5 0 27.036 0.136 0.000 0.000 0.236
H1 C1 #1 C2 #2 C1J 5 22 1 22 0 149.420 0.122 0.000 0.000 0.236
H1 C1 #1 C2 #2 H2J 5 22 1 5 0 -87.973 0.105 0.000 0.000 0.236
H1 C1 #1 C3 #3 C1B 5 22 22 22 0 -108.835 0.216 0.000 0.000 0.236
H1 C1 #1 C1B #8 C2H 5 22 22 1 0 -147.606 0.133 0.000 0.000 0.236
H1 C1 #1 C1B #8 H1B 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236
H2 C2 #2 C1 #1 C1B 5 1 22 22 0 -122.384 0.235 0.000 0.000 0.236
H2 C2 #2 C1J #9 C1H 5 1 22 22 0 122.607 0.235 0.000 0.000 0.236
H2 C2 #2 C1J #9 C3H 5 1 22 22 0 52.420 0.009 0.000 0.000 0.236
H2 C2 #2 C1J #9 H1J 5 1 22 5 0 -87.973 0.105 0.000 0.000 0.236
C1B C1 #1 C2 #2 C1J 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236
C1B C1 #1 C2 #2 H2J 22 22 1 5 0 122.607 0.235 0.000 0.000 0.236
C1B C2H #11 C1H #13 C1J 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236
C1B C2H #11 C1H #13 C3H 22 1 22 22 0 70.188 0.016 0.000 0.000 0.236
C1B C2H #11 C1H #13 H1H 22 1 22 5 0 -149.420 0.122 0.000 0.000 0.236
C1J C1H #13 C2H #11 H2H 22 22 1 5 0 122.384 0.235 0.000 0.000 0.236
C1J C1H #13 C2H #11 H2B 22 22 1 5 0 -122.607 0.235 0.000 0.000 0.236
C1J C1H #13 C3H #14 F1H 22 22 22 11 0 -110.198 0.221 0.000 0.000 0.236
C1J C1H #13 C3H #14 F2H 22 22 22 11 0 110.990 0.223 0.000 0.000 0.236
C1J C3H #14 C1H #13 C2H 22 22 22 1 0 -112.328 0.227 0.000 0.000 0.236
C1J C3H #14 C1H #13 H1H 22 22 22 5 0 108.835 0.216 0.000 0.000 0.236
H2J C2 #2 C1J #9 C1H 5 1 22 22 0 -122.384 0.235 0.000 0.000 0.236
H2J C2 #2 C1J #9 C3H 5 1 22 22 0 167.428 0.025 0.000 0.000 0.236
H2J C2 #2 C1J #9 H1J 5 1 22 5 0 27.036 0.136 0.000 0.000 0.236
C2H C1H #13 C1J #9 C3H 1 22 22 22 0 107.273 0.211 0.000 0.000 0.236
C2H C1H #13 C1J #9 H1J 1 22 22 5 0 -147.606 0.133 0.000 0.000 0.236
C2H C1H #13 C3H #14 F1H 1 22 22 11 0 137.474 0.190 0.000 0.000 0.236
C2H C1H #13 C3H #14 F2H 1 22 22 11 0 -1.338 0.236 0.000 0.000 0.236
H1B C1B #8 C2H #11 C1H 5 22 1 22 0 -149.420 0.122 0.000 0.000 0.236
H1B C1B #8 C2H #11 H2H 5 22 1 5 0 87.973 0.105 0.000 0.000 0.236
H1B C1B #8 C2H #11 H2B 5 22 1 5 0 -27.036 0.136 0.000 0.000 0.236
C1H C1J #9 C3H #14 F1H 22 22 22 11 0 110.198 0.221 0.000 0.000 0.236
C1H C1J #9 C3H #14 F2H 22 22 22 11 0 -110.990 0.223 0.000 0.000 0.236
C1H C3H #14 C1J #9 H1J 22 22 22 5 0 -108.835 0.216 0.000 0.000 0.236
C3H C1J #9 C1H #13 H1H 22 22 22 5 0 -105.121 0.202 0.000 0.000 0.236
C3H C1H #13 C1J #9 H1J 22 22 22 5 0 105.121 0.202 0.000 0.000 0.236
C3H C1H #13 C2H #11 H2H 22 22 1 5 0 -167.428 0.025 0.000 0.000 0.236
C3H C1H #13 C2H #11 H2B 22 22 1 5 0 -52.420 0.009 0.000 0.000 0.236
H1J C1J #9 C1H #13 H1H 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236
H1J C1J #9 C3H #14 F1H 5 22 22 11 0 1.363 0.236 0.000 0.000 0.236
H1J C1J #9 C3H #14 F2H 5 22 22 11 0 140.175 0.176 0.000 0.000 0.236
H2H C2H #11 C1H #13 H1H 5 1 22 5 0 -27.036 0.136 0.000 0.000 0.236
H2B C2H #11 C1H #13 H1H 5 1 22 5 0 87.973 0.105 0.000 0.000 0.236
H1H C1H #13 C3H #14 F1H 5 22 22 11 0 -1.363 0.236 0.000 0.000 0.236
H1H C1H #13 C3H #14 F2H 5 22 22 11 0 -140.175 0.176 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 14.5014
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-23.296 5.677 19.717 -14.040 -28.974 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
F1 #4 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F2 #5 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
H1 #6 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
H2 #7 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2 #7 H1 #6 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
C1B #8 H2 #7 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
C1J #9 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C1J #9 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
C1J #9 H1 #6 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
C1J #9 C1B #8 2.946 1.264 2.219 -0.955 3.161 3.984 0.068
H2J #10 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H2J #10 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
H2J #10 H1 #6 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H2J #10 C1B #8 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
C2H #11 C2 #2 3.118 0.479 1.096 -0.617 2.838 3.938 0.068
C2H #11 F1 #4 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
C2H #11 F2 #5 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
C2H #11 H1 #6 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
C2H #11 H2 #7 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
C2H #11 H2J #10 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H1B #12 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H1B #12 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
H1B #12 H1 #6 2.547 0.025 0.142 -0.117 0.959 2.970 0.022
C1H #13 C1 #1 2.946 1.264 2.219 -0.955 3.161 3.984 0.068
C1H #13 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C1H #13 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
C1H #13 H2 #7 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
C1H #13 H2J #10 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
C1H #13 H1B #12 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
C3H #14 C1 #1 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C3H #14 C3 #3 4.089 -0.066 0.048 -0.114 17.228 3.984 0.068
C3H #14 H2 #7 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
C3H #14 C1B #8 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068
C3H #14 H2J #10 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H1J #15 C1 #1 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
H1J #15 H2 #7 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H1J #15 H2J #10 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H1J #15 C2H #11 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H2H #16 C1 #1 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
H2H #16 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H2H #16 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H2H #16 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
H2H #16 C1J #9 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
H2H #16 H1B #12 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
H2H #16 C3H #14 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2B #17 C1 #1 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027
H2B #17 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028
H2B #17 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027
H2B #17 C1J #9 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027
H2B #17 H1B #12 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H2B #17 C3H #14 2.779 0.328 0.640 -0.312 0.000 3.633 0.027
H1H #18 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028
H1H #18 C1B #8 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027
H1H #18 H1J #15 2.547 0.025 0.142 -0.117 0.959 2.970 0.022
H1H #18 H2H #16 2.307 0.206 0.428 -0.222 0.000 2.970 0.022
H1H #18 H2B #17 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022
F1H #19 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F1H #19 C2H #11 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052
F1H #19 H1J #15 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
F1H #19 H1H #18 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040
F2H #20 C1 #1 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
F2H #20 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
F2H #20 H2 #7 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
F2H #20 C1B #8 3.229 0.003 0.222 -0.219 4.576 3.638 0.050
F2H #20 C2H #11 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052
F2H #20 H2B #17 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO 981051409
New Structure Name/Conformational Index: DACSAB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F O11 #2 OP O1 #3 OPO P2 #4 PO2
N3 #5 NR C4 #6 CR C5 #7 CR C6 #8 CR
C7 #9 CR C8 #10 CR C9 #11 CB C10 #12 CB
C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB
H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC
H51 #21 HC H52 #22 HC H7 #23 HC H81 #24 HC
H82 #25 HC H83 #26 HC H10 #27 HC H11 #28 HC
H12 #29 HC H13 #30 HC H14 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 O11 #2 32 O1 #3 6 P2 #4 25
N3 #5 8 C4 #6 1 C5 #7 1 C6 #8 1
C7 #9 1 C8 #10 1 C9 #11 37 C10 #12 37
C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37
H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5
H51 #21 5 H52 #22 5 H7 #23 5 H81 #24 5
H82 #25 5 H83 #26 5 H10 #27 5 H11 #28 5
H12 #29 5 H13 #30 5 H14 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 O11 #2 0.000 O1 #3 0.000 P2 #4 0.000
N3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000 H13 #30 0.000 H14 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.329 O11 #2 -0.700 O1 #3 -0.551 P2 #4 1.568
N3 #5 -0.808 C4 #6 0.270 C5 #7 0.000 C6 #8 0.280
C7 #9 0.413 C8 #10 0.000 C9 #11 -0.143 C10 #12 -0.150
C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000 H10 #27 0.150 H11 #28 0.150
H12 #29 0.150 H13 #30 0.150 H14 #31 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -81.87363
Bond Stretching 2.92636
Angle Bending 7.30088
Out-of-Plane Bending 0.00128
Stretch-Bend -0.14778
Bond Torsion
Rotatable Bonds -3.66755
Ring Bonds -6.32023
Total Torsion -9.98777
Nonbonded
vdW Repulsion 60.35674
vdW Attraction -35.26121
Net vdW 25.09552
Electrostatic -107.06212
RMS gradient = 3.28E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 P2 #4 11 25 0 1.571 1.583 -0.012 0.068 6.019
O11 #2 P2 #4 32 25 0 1.497 1.510 -0.013 0.099 8.296
O1 #3 P2 #4 6 25 0 1.615 1.630 -0.015 0.088 5.243
O1 #3 C6 #8 6 1 0 1.416 1.418 -0.002 0.001 5.047
P2 #4 N3 #5 25 8 0 1.641 1.660 -0.019 0.125 4.629
N3 #5 C4 #6 8 1 0 1.459 1.451 0.008 0.021 5.084
N3 #5 C7 #9 8 1 0 1.470 1.451 0.019 0.123 5.084
C4 #6 C5 #7 1 1 0 1.533 1.508 0.025 0.184 4.258
C4 #6 H41 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #6 H42 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 C6 #8 1 1 0 1.523 1.508 0.015 0.070 4.258
C5 #7 H51 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #7 H52 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #8 H31 #17 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #8 H32 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #9 C8 #10 1 1 0 1.538 1.508 0.030 0.258 4.258
C7 #9 C9 #11 1 37 0 1.523 1.486 0.037 0.451 4.957
C7 #9 H7 #23 1 5 0 1.099 1.093 0.006 0.014 4.766
C8 #10 H81 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #10 H82 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H83 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #11 C10 #12 37 37 0 1.404 1.374 0.030 0.342 5.573
C9 #11 C14 #16 37 37 0 1.406 1.374 0.032 0.388 5.573
C10 #12 C11 #13 37 37 0 1.397 1.374 0.023 0.206 5.573
C10 #12 H10 #27 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #13 C12 #14 37 37 0 1.392 1.374 0.018 0.129 5.573
C11 #13 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #14 C13 #15 37 37 0 1.392 1.374 0.018 0.122 5.573
C12 #14 H12 #29 37 5 0 1.087 1.084 0.003 0.003 5.306
C13 #15 C14 #16 37 37 0 1.396 1.374 0.022 0.189 5.573
C13 #15 H13 #30 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.011 5.306
TOTAL BOND STRAIN ENERGY = 2.9264
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
P2 O1 #3 C6 25 6 1 0 115.703 115.581 0.122 0.000 1.095
F1 P2 #4 O11 11 25 32 0 110.190 106.045 4.145 0.559 1.528
F1 P2 #4 O1 11 25 6 0 101.752 99.260 2.492 0.225 1.680
F1 P2 #4 N3 11 25 8 0 105.839 101.655 4.184 0.526 1.411
O11 P2 #4 O1 32 25 6 0 113.444 109.688 3.756 0.452 1.501
O11 P2 #4 N3 32 25 8 0 118.781 114.325 4.456 0.513 1.217
O1 P2 #4 N3 6 25 8 0 105.239 104.161 1.078 0.036 1.419
P2 N3 #5 C4 25 8 1 0 115.211 117.482 -2.271 0.099 0.865
P2 N3 #5 C7 25 8 1 0 116.596 117.482 -0.886 0.015 0.865
C4 N3 #5 C7 1 8 1 0 115.479 107.018 8.461 1.610 1.090
N3 C4 #6 C5 8 1 1 0 110.264 108.290 1.974 0.065 0.777
N3 C4 #6 H41 8 1 5 0 110.705 110.297 0.408 0.002 0.653
N3 C4 #6 H42 8 1 5 0 111.868 110.297 1.571 0.035 0.653
C5 C4 #6 H41 1 1 5 0 108.966 110.549 -1.583 0.035 0.636
C5 C4 #6 H42 1 1 5 0 107.229 110.549 -3.320 0.157 0.636
H41 C4 #6 H42 5 1 5 0 107.684 108.836 -1.152 0.015 0.516
C4 C5 #7 C6 1 1 1 0 111.962 109.608 2.354 0.102 0.851
C4 C5 #7 H51 1 1 5 0 109.483 110.549 -1.066 0.016 0.636
C4 C5 #7 H52 1 1 5 0 108.874 110.549 -1.675 0.040 0.636
C6 C5 #7 H51 1 1 5 0 109.583 110.549 -0.966 0.013 0.636
C6 C5 #7 H52 1 1 5 0 109.320 110.549 -1.229 0.021 0.636
H51 C5 #7 H52 5 1 5 0 107.513 108.836 -1.323 0.020 0.516
O1 C6 #8 C5 6 1 1 0 110.596 108.133 2.463 0.130 0.992
O1 C6 #8 H31 6 1 5 0 109.293 108.577 0.716 0.009 0.781
O1 C6 #8 H32 6 1 5 0 107.947 108.577 -0.630 0.007 0.781
C5 C6 #8 H31 1 1 5 0 111.258 110.549 0.709 0.007 0.636
C5 C6 #8 H32 1 1 5 0 109.929 110.549 -0.620 0.005 0.636
H31 C6 #8 H32 5 1 5 0 107.714 108.836 -1.122 0.014 0.516
N3 C7 #9 C8 8 1 1 0 112.020 108.290 3.730 0.231 0.777
N3 C7 #9 C9 8 1 37 0 114.159 110.992 3.167 0.234 1.090
N3 C7 #9 H7 8 1 5 0 106.676 110.297 -3.621 0.192 0.653
C8 C7 #9 C9 1 1 37 0 113.676 108.617 5.059 0.409 0.756
C8 C7 #9 H7 1 1 5 0 102.944 110.549 -7.605 0.849 0.636
C9 C7 #9 H7 37 1 5 0 106.278 109.491 -3.213 0.145 0.627
C7 C8 #10 H81 1 1 5 0 113.491 110.549 2.942 0.118 0.636
C7 C8 #10 H82 1 1 5 0 110.531 110.549 -0.018 0.000 0.636
C7 C8 #10 H83 1 1 5 0 110.372 110.549 -0.177 0.000 0.636
H81 C8 #10 H82 5 1 5 0 107.622 108.836 -1.214 0.017 0.516
H81 C8 #10 H83 5 1 5 0 107.150 108.836 -1.686 0.033 0.516
H82 C8 #10 H83 5 1 5 0 107.424 108.836 -1.412 0.023 0.516
C7 C9 #11 C10 1 37 37 0 122.563 120.419 2.144 0.080 0.803
C7 C9 #11 C14 1 37 37 0 119.290 120.419 -1.129 0.023 0.803
C10 C9 #11 C14 37 37 37 0 118.142 119.977 -1.835 0.050 0.669
C9 C10 #12 C11 37 37 37 0 120.838 119.977 0.861 0.011 0.669
C9 C10 #12 H10 37 37 5 0 120.887 120.571 0.316 0.001 0.563
C11 C10 #12 H10 37 37 5 0 118.274 120.571 -2.297 0.066 0.563
C10 C11 #13 C12 37 37 37 0 120.167 119.977 0.190 0.001 0.669
C10 C11 #13 H11 37 37 5 0 119.962 120.571 -0.609 0.005 0.563
C12 C11 #13 H11 37 37 5 0 119.871 120.571 -0.700 0.006 0.563
C11 C12 #14 C13 37 37 37 0 119.836 119.977 -0.141 0.000 0.669
C11 C12 #14 H12 37 37 5 0 120.130 120.571 -0.441 0.002 0.563
C13 C12 #14 H12 37 37 5 0 120.033 120.571 -0.538 0.004 0.563
C12 C13 #15 C14 37 37 37 0 120.061 119.977 0.084 0.000 0.669
C12 C13 #15 H13 37 37 5 0 120.079 120.571 -0.492 0.003 0.563
C14 C13 #15 H13 37 37 5 0 119.859 120.571 -0.712 0.006 0.563
C9 C14 #16 C13 37 37 37 0 120.955 119.977 0.978 0.014 0.669
C9 C14 #16 H14 37 37 5 0 120.440 120.571 -0.131 0.000 0.563
C13 C14 #16 H14 37 37 5 0 118.605 120.571 -1.966 0.048 0.563
TOTAL ANGLE STRAIN ENERGY = 7.3009
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
P2 O1 #3 C6 25 6 1 0 115.703 0.122 -0.015 -0.002 0.500
C6 O1 #3 P2 1 6 25 0 115.703 0.122 -0.002 0.000 0.300
F1 P2 #4 O11 11 25 32 0 110.190 4.145 -0.012 -0.039 0.300
O11 P2 #4 F1 32 25 11 0 110.190 4.145 -0.013 -0.040 0.300
F1 P2 #4 O1 11 25 6 0 101.752 2.492 -0.012 -0.023 0.300
O1 P2 #4 F1 6 25 11 0 101.752 2.492 -0.015 -0.028 0.300
F1 P2 #4 N3 11 25 8 0 105.839 4.184 -0.012 -0.039 0.300
N3 P2 #4 F1 8 25 11 0 105.839 4.184 -0.019 -0.060 0.300
O11 P2 #4 O1 32 25 6 0 113.444 3.756 -0.013 -0.036 0.300
O1 P2 #4 O11 6 25 32 0 113.444 3.756 -0.015 -0.043 0.300
O11 P2 #4 N3 32 25 8 0 118.781 4.456 -0.013 -0.043 0.300
N3 P2 #4 O11 8 25 32 0 118.781 4.456 -0.019 -0.064 0.300
O1 P2 #4 N3 6 25 8 0 105.239 1.078 -0.015 -0.012 0.300
N3 P2 #4 O1 8 25 6 0 105.239 1.078 -0.019 -0.015 0.300
P2 N3 #5 C4 25 8 1 0 115.211 -2.271 -0.019 0.054 0.500
C4 N3 #5 P2 1 8 25 0 115.211 -2.271 0.008 -0.013 0.300
P2 N3 #5 C7 25 8 1 0 116.596 -0.886 -0.019 0.021 0.500
C7 N3 #5 P2 1 8 25 0 116.596 -0.886 0.019 -0.012 0.300
C4 N3 #5 C7 1 8 1 0 115.479 8.461 0.008 0.050 0.312
C7 N3 #5 C4 1 8 1 0 115.479 8.461 0.019 0.124 0.312
N3 C4 #6 C5 8 1 1 0 110.264 1.974 0.008 0.011 0.282
C5 C4 #6 N3 1 1 8 0 110.264 1.974 0.025 0.017 0.136
N3 C4 #6 H41 8 1 5 0 110.705 0.408 0.008 0.003 0.358
H41 C4 #6 N3 5 1 8 0 110.705 0.408 0.003 0.000 0.027
N3 C4 #6 H42 8 1 5 0 111.868 1.571 0.008 0.011 0.358
H42 C4 #6 N3 5 1 8 0 111.868 1.571 0.001 0.000 0.027
C5 C4 #6 H41 1 1 5 0 108.966 -1.583 0.025 -0.023 0.227
H41 C4 #6 C5 5 1 1 0 108.966 -1.583 0.003 -0.001 0.070
C5 C4 #6 H42 1 1 5 0 107.229 -3.320 0.025 -0.048 0.227
H42 C4 #6 C5 5 1 1 0 107.229 -3.320 0.001 -0.001 0.070
H41 C4 #6 H42 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115
H42 C4 #6 H41 5 1 5 0 107.684 -1.152 0.001 0.000 0.115
C4 C5 #7 C6 1 1 1 0 111.962 2.354 0.025 0.031 0.206
C6 C5 #7 C4 1 1 1 0 111.962 2.354 0.015 0.019 0.206
C4 C5 #7 H51 1 1 5 0 109.483 -1.066 0.025 -0.015 0.227
H51 C5 #7 C4 5 1 1 0 109.483 -1.066 0.003 -0.001 0.070
C4 C5 #7 H52 1 1 5 0 108.874 -1.675 0.025 -0.024 0.227
H52 C5 #7 C4 5 1 1 0 108.874 -1.675 0.004 -0.001 0.070
C6 C5 #7 H51 1 1 5 0 109.583 -0.966 0.015 -0.008 0.227
H51 C5 #7 C6 5 1 1 0 109.583 -0.966 0.003 0.000 0.070
C6 C5 #7 H52 1 1 5 0 109.320 -1.229 0.015 -0.011 0.227
H52 C5 #7 C6 5 1 1 0 109.320 -1.229 0.004 -0.001 0.070
H51 C5 #7 H52 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115
H52 C5 #7 H51 5 1 5 0 107.513 -1.323 0.004 -0.002 0.115
O1 C6 #8 C5 6 1 1 0 110.596 2.463 -0.002 -0.005 0.417
C5 C6 #8 O1 1 1 6 0 110.596 2.463 0.015 0.016 0.173
O1 C6 #8 H31 6 1 5 0 109.293 0.716 -0.002 -0.001 0.436
H31 C6 #8 O1 5 1 6 0 109.293 0.716 0.002 0.000 0.013
O1 C6 #8 H32 6 1 5 0 107.947 -0.630 -0.002 0.001 0.436
H32 C6 #8 O1 5 1 6 0 107.947 -0.630 0.001 0.000 0.013
C5 C6 #8 H31 1 1 5 0 111.258 0.709 0.015 0.006 0.227
H31 C6 #8 C5 5 1 1 0 111.258 0.709 0.002 0.000 0.070
C5 C6 #8 H32 1 1 5 0 109.929 -0.620 0.015 -0.005 0.227
H32 C6 #8 C5 5 1 1 0 109.929 -0.620 0.001 0.000 0.070
H31 C6 #8 H32 5 1 5 0 107.714 -1.122 0.002 -0.001 0.115
H32 C6 #8 H31 5 1 5 0 107.714 -1.122 0.001 0.000 0.115
N3 C7 #9 C8 8 1 1 0 112.020 3.730 0.019 0.049 0.282
C8 C7 #9 N3 1 1 8 0 112.020 3.730 0.030 0.038 0.136
N3 C7 #9 C9 8 1 37 0 114.159 3.167 0.019 0.045 0.300
C9 C7 #9 N3 37 1 8 0 114.159 3.167 0.037 0.088 0.300
N3 C7 #9 H7 8 1 5 0 106.676 -3.621 0.019 -0.061 0.358
H7 C7 #9 N3 5 1 8 0 106.676 -3.621 0.006 -0.002 0.027
C8 C7 #9 C9 1 1 37 0 113.676 5.059 0.030 0.058 0.152
C9 C7 #9 C8 37 1 1 0 113.676 5.059 0.037 0.122 0.260
C8 C7 #9 H7 1 1 5 0 102.944 -7.605 0.030 -0.130 0.227
H7 C7 #9 C8 5 1 1 0 102.944 -7.605 0.006 -0.009 0.070
C9 C7 #9 H7 37 1 5 0 106.278 -3.213 0.037 -0.085 0.287
H7 C7 #9 C9 5 1 37 0 106.278 -3.213 0.006 -0.004 0.074
C7 C8 #10 H81 1 1 5 0 113.491 2.942 0.030 0.050 0.227
H81 C8 #10 C7 5 1 1 0 113.491 2.942 0.001 0.000 0.070
C7 C8 #10 H82 1 1 5 0 110.531 -0.018 0.030 0.000 0.227
H82 C8 #10 C7 5 1 1 0 110.531 -0.018 0.003 0.000 0.070
C7 C8 #10 H83 1 1 5 0 110.372 -0.177 0.030 -0.003 0.227
H83 C8 #10 C7 5 1 1 0 110.372 -0.177 0.003 0.000 0.070
H81 C8 #10 H82 5 1 5 0 107.622 -1.214 0.001 0.000 0.115
H82 C8 #10 H81 5 1 5 0 107.622 -1.214 0.003 -0.001 0.115
H81 C8 #10 H83 5 1 5 0 107.150 -1.686 0.001 0.000 0.115
H83 C8 #10 H81 5 1 5 0 107.150 -1.686 0.003 -0.002 0.115
H82 C8 #10 H83 5 1 5 0 107.424 -1.412 0.003 -0.001 0.115
H83 C8 #10 H82 5 1 5 0 107.424 -1.412 0.003 -0.001 0.115
C7 C9 #11 C10 1 37 37 0 122.563 2.144 0.037 0.096 0.485
C10 C9 #11 C7 37 37 1 0 122.563 2.144 0.030 0.050 0.311
C7 C9 #11 C14 1 37 37 0 119.290 -1.129 0.037 -0.051 0.485
C14 C9 #11 C7 37 37 1 0 119.290 -1.129 0.032 -0.028 0.311
C10 C9 #11 C14 37 37 37 0 118.142 -1.835 0.030 0.057 -0.411
C14 C9 #11 C10 37 37 37 0 118.142 -1.835 0.032 0.061 -0.411
C9 C10 #12 C11 37 37 37 0 120.838 0.861 0.030 -0.027 -0.411
C11 C10 #12 C9 37 37 37 0 120.838 0.861 0.023 -0.021 -0.411
C9 C10 #12 H10 37 37 5 0 120.887 0.316 0.030 0.006 0.250
H10 C10 #12 C9 5 37 37 0 120.887 0.316 0.003 0.001 0.279
C11 C10 #12 H10 37 37 5 0 118.274 -2.297 0.023 -0.033 0.250
H10 C10 #12 C11 5 37 37 0 118.274 -2.297 0.003 -0.004 0.279
C10 C11 #13 C12 37 37 37 0 120.167 0.190 0.023 -0.005 -0.411
C12 C11 #13 C10 37 37 37 0 120.167 0.190 0.018 -0.004 -0.411
C10 C11 #13 H11 37 37 5 0 119.962 -0.609 0.023 -0.009 0.250
H11 C11 #13 C10 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279
C12 C11 #13 H11 37 37 5 0 119.871 -0.700 0.018 -0.008 0.250
H11 C11 #13 C12 5 37 37 0 119.871 -0.700 0.003 -0.002 0.279
C11 C12 #14 C13 37 37 37 0 119.836 -0.141 0.018 0.003 -0.411
C13 C12 #14 C11 37 37 37 0 119.836 -0.141 0.018 0.003 -0.411
C11 C12 #14 H12 37 37 5 0 120.130 -0.441 0.018 -0.005 0.250
H12 C12 #14 C11 5 37 37 0 120.130 -0.441 0.003 -0.001 0.279
C13 C12 #14 H12 37 37 5 0 120.033 -0.538 0.018 -0.006 0.250
H12 C12 #14 C13 5 37 37 0 120.033 -0.538 0.003 -0.001 0.279
C12 C13 #15 C14 37 37 37 0 120.061 0.084 0.018 -0.002 -0.411
C14 C13 #15 C12 37 37 37 0 120.061 0.084 0.022 -0.002 -0.411
C12 C13 #15 H13 37 37 5 0 120.079 -0.492 0.018 -0.005 0.250
H13 C13 #15 C12 5 37 37 0 120.079 -0.492 0.003 -0.001 0.279
C14 C13 #15 H13 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250
H13 C13 #15 C14 5 37 37 0 119.859 -0.712 0.003 -0.002 0.279
C9 C14 #16 C13 37 37 37 0 120.955 0.978 0.032 -0.032 -0.411
C13 C14 #16 C9 37 37 37 0 120.955 0.978 0.022 -0.022 -0.411
C9 C14 #16 H14 37 37 5 0 120.440 -0.131 0.032 -0.003 0.250
H14 C14 #16 C9 5 37 37 0 120.440 -0.131 0.005 0.000 0.279
C13 C14 #16 H14 37 37 5 0 118.605 -1.966 0.022 -0.027 0.250
H14 C14 #16 C13 5 37 37 0 118.605 -1.966 0.005 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1478
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P2 N3 C4 C7 #9 25 8 1 1 -34.978 0.000 0.000
P2 N3 C7 C4 #6 25 8 1 1 35.453 0.000 0.000
C4 N3 C7 P2 #4 1 8 1 25 -35.067 0.000 0.000
C7 C9 C10 C14 #16 1 37 37 37 -0.695 0.000 0.040
C7 C9 C14 C10 #12 1 37 37 37 0.672 0.000 0.040
C10 C9 C14 C7 #9 37 37 37 1 -0.665 0.000 0.040
C9 C10 C11 H10 #27 37 37 37 5 0.246 0.000 0.015
C9 C10 H10 C11 #13 37 37 5 37 -0.246 0.000 0.015
C11 C10 H10 C9 #11 37 37 5 37 0.240 0.000 0.015
C10 C11 C12 H11 #28 37 37 37 5 0.000 0.000 0.015
C10 C11 H11 C12 #14 37 37 5 37 0.000 0.000 0.015
C12 C11 H11 C10 #12 37 37 5 37 0.000 0.000 0.015
C11 C12 C13 H12 #29 37 37 37 5 0.063 0.000 0.015
C11 C12 H12 C13 #15 37 37 5 37 -0.064 0.000 0.015
C13 C12 H12 C11 #13 37 37 5 37 0.063 0.000 0.015
C12 C13 C14 H13 #30 37 37 37 5 0.078 0.000 0.015
C12 C13 H13 C14 #16 37 37 5 37 -0.078 0.000 0.015
C14 C13 H13 C12 #14 37 37 5 37 0.078 0.000 0.015
C9 C14 C13 H14 #31 37 37 37 5 -0.076 0.000 0.015
C9 C14 H14 C13 #15 37 37 5 37 0.075 0.000 0.015
C13 C14 H14 C9 #11 37 37 5 37 -0.074 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 P2 #4 O1 #3 C6 11 25 6 1 0 60.260 0.000 0.000 0.000 0.650
F1 P2 #4 N3 #5 C4 11 25 8 1 0 -59.467 0.000 0.000 0.000 0.316
F1 P2 #4 N3 #5 C7 11 25 8 1 0 80.660 0.084 0.000 0.000 0.316
O11 P2 #4 O1 #3 C6 32 25 6 1 0 178.585 0.002 1.205 0.914 0.612
O11 P2 #4 N3 #5 C4 32 25 8 1 0 176.119 0.003 0.000 0.000 0.316
O11 P2 #4 N3 #5 C7 32 25 8 1 0 -43.755 0.054 0.000 0.000 0.316
O1 P2 #4 N3 #5 C4 6 25 8 1 0 47.794 0.031 0.000 0.000 0.316
O1 P2 #4 N3 #5 C7 6 25 8 1 0 -172.079 0.013 0.000 0.000 0.316
O1 C6 #8 C5 #7 C4 6 1 1 1 0 -59.955 0.800 -0.688 1.757 0.477
O1 C6 #8 C5 #7 H51 6 1 1 5 0 178.367 0.001 -0.654 1.072 0.279
O1 C6 #8 C5 #7 H52 6 1 1 5 0 60.775 0.330 -0.654 1.072 0.279
P2 O1 #3 C6 #8 C5 25 6 1 1 0 57.896 0.001 0.000 0.000 0.200
P2 O1 #3 C6 #8 H31 25 6 1 5 0 -64.918 0.001 0.000 0.000 0.061
P2 O1 #3 C6 #8 H32 25 6 1 5 0 178.193 0.000 0.000 0.000 0.061
P2 N3 #5 C4 #6 C5 25 8 1 1 0 -53.834 -0.183 0.000 -0.300 0.500
P2 N3 #5 C4 #6 H41 25 8 1 5 0 66.824 -0.238 0.000 -0.300 0.500
P2 N3 #5 C4 #6 H42 25 8 1 5 0 -173.069 0.012 0.000 -0.300 0.500
P2 N3 #5 C7 #9 C8 25 8 1 1 0 152.527 0.153 0.000 -0.300 0.500
P2 N3 #5 C7 #9 C9 25 8 1 37 0 -76.466 -0.196 0.000 -0.300 0.500
P2 N3 #5 C7 #9 H7 25 8 1 5 0 40.603 -0.009 0.000 -0.300 0.500
N3 P2 #4 O1 #3 C6 8 25 6 1 0 -49.959 0.044 0.000 0.000 0.650
N3 C4 #6 C5 #7 C6 8 1 1 1 0 57.867 -1.150 -1.420 -0.092 1.101
N3 C4 #6 C5 #7 H51 8 1 1 5 0 179.603 0.000 -0.744 -1.235 0.337
N3 C4 #6 C5 #7 H52 8 1 1 5 0 -63.121 -1.521 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H81 8 1 1 5 0 67.086 -1.553 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H82 8 1 1 5 0 -53.928 -1.389 -0.744 -1.235 0.337
N3 C7 #9 C8 #10 H83 8 1 1 5 0 -172.624 -0.011 -0.744 -1.235 0.337
N3 C7 #9 C9 #11 C10 8 1 37 37 0 -88.600 0.093 0.000 0.000 0.200
N3 C7 #9 C9 #11 C14 8 1 37 37 0 90.603 0.103 0.000 0.000 0.200
C4 N3 #5 C7 #9 C8 1 8 1 1 0 -67.453 0.377 -0.439 0.786 0.272
C4 N3 #5 C7 #9 C9 1 8 1 37 0 63.554 -0.236 0.000 -0.300 0.500
C4 N3 #5 C7 #9 H7 1 8 1 5 0 -179.377 0.000 0.393 -0.385 0.562
C4 C5 #7 C6 #8 H31 1 1 1 5 0 61.709 -0.017 0.639 -0.630 0.264
C4 C5 #7 C6 #8 H32 1 1 1 5 0 -179.059 0.000 0.639 -0.630 0.264
C5 C4 #6 N3 #5 C7 1 1 8 1 0 165.588 0.079 -0.439 0.786 0.272
C6 C5 #7 C4 #6 H41 1 1 1 5 0 -63.828 -0.044 0.639 -0.630 0.264
C6 C5 #7 C4 #6 H42 1 1 1 5 0 179.885 0.000 0.639 -0.630 0.264
C7 N3 #5 C4 #6 H41 1 8 1 5 0 -73.754 -0.034 0.393 -0.385 0.562
C7 N3 #5 C4 #6 H42 1 8 1 5 0 46.353 0.199 0.393 -0.385 0.562
C7 C9 #11 C10 #12 C11 1 37 37 37 0 179.417 0.001 0.000 7.000 0.000
C7 C9 #11 C10 #12 H10 1 37 37 5 0 -0.296 0.000 0.000 7.000 0.000
C7 C9 #11 C14 #16 C13 1 37 37 37 0 -179.382 0.001 0.000 7.000 0.000
C7 C9 #11 C14 #16 H14 1 37 37 5 0 0.530 0.001 0.000 7.000 0.000
C8 C7 #9 C9 #11 C10 1 1 37 37 0 41.593 0.198 0.000 0.449 0.000
C8 C7 #9 C9 #11 C14 1 1 37 37 0 -139.204 0.192 0.000 0.449 0.000
C9 C7 #9 C8 #10 H81 37 1 1 5 0 -64.166 0.005 0.000 0.000 0.389
C9 C7 #9 C8 #10 H82 37 1 1 5 0 174.819 0.007 0.000 0.000 0.389
C9 C7 #9 C8 #10 H83 37 1 1 5 0 56.124 0.004 0.000 0.000 0.389
C9 C10 #12 C11 #13 C12 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000
C9 C10 #12 C11 #13 H11 37 37 37 5 0 179.933 0.000 0.000 7.000 0.000
C9 C14 #16 C13 #15 C12 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C9 C14 #16 C13 #15 H13 37 37 37 5 0 179.915 0.000 0.000 7.000 0.000
C10 C9 #11 C7 #9 H7 37 37 1 5 0 154.102 0.074 0.000 -0.420 0.391
C10 C9 #11 C14 #16 C13 37 37 37 37 0 -0.144 0.000 0.000 7.000 0.000
C10 C9 #11 C14 #16 H14 37 37 37 5 0 179.768 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 C13 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000
C10 C11 #13 C12 #14 H12 37 37 37 5 0 -179.940 0.000 0.000 7.000 0.000
C11 C10 #12 C9 #11 C14 37 37 37 37 0 0.206 0.000 0.000 7.000 0.000
C11 C12 #14 C13 #15 C14 37 37 37 37 0 0.075 0.000 0.000 7.000 0.000
C11 C12 #14 C13 #15 H13 37 37 37 5 0 -179.835 0.000 0.000 7.000 0.000
C12 C11 #13 C10 #12 H10 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000
C12 C13 #15 C14 #16 H14 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000
C13 C12 #14 C11 #13 H11 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000
C14 C9 #11 C7 #9 H7 37 37 1 5 0 -26.696 0.144 0.000 -0.420 0.391
C14 C9 #11 C10 #12 H10 37 37 37 5 0 -179.508 0.001 0.000 7.000 0.000
C14 C13 #15 C12 #14 H12 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H31 C6 #8 C5 #7 H51 5 1 1 5 0 -59.970 -0.826 0.284 -1.386 0.314
H31 C6 #8 C5 #7 H52 5 1 1 5 0 -177.561 -0.001 0.284 -1.386 0.314
H32 C6 #8 C5 #7 H51 5 1 1 5 0 59.262 -0.809 0.284 -1.386 0.314
H32 C6 #8 C5 #7 H52 5 1 1 5 0 -58.330 -0.787 0.284 -1.386 0.314
H41 C4 #6 C5 #7 H51 5 1 1 5 0 57.908 -0.776 0.284 -1.386 0.314
H41 C4 #6 C5 #7 H52 5 1 1 5 0 175.184 -0.004 0.284 -1.386 0.314
H42 C4 #6 C5 #7 H51 5 1 1 5 0 -58.379 -0.788 0.284 -1.386 0.314
H42 C4 #6 C5 #7 H52 5 1 1 5 0 58.897 -0.801 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H81 5 1 1 5 0 -178.673 0.000 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H82 5 1 1 5 0 60.312 -0.834 0.284 -1.386 0.314
H7 C7 #9 C8 #10 H83 5 1 1 5 0 -58.383 -0.788 0.284 -1.386 0.314
H10 C10 #12 C11 #13 H11 5 37 37 5 0 -0.347 0.000 0.000 7.000 0.000
H11 C11 #13 C12 #14 H12 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H12 C12 #14 C13 #15 H13 5 37 37 5 0 0.092 0.000 0.000 7.000 0.000
H13 C13 #15 C14 #16 H14 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -9.9878
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-85.634 25.096 60.357 -35.261 -107.062 -3.668
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 F1 #1 3.040 0.100 0.413 -0.313 -7.160 3.604 0.052
C4 #6 O11 #2 3.977 -0.064 0.038 -0.101 -11.688 3.795 0.069
C4 #6 O1 #3 2.937 0.622 1.309 -0.687 -12.409 3.771 0.068
C5 #7 F1 #1 3.553 -0.051 0.062 -0.113 0.000 3.604 0.052
C5 #7 O11 #2 4.377 -0.043 0.011 -0.054 0.000 3.795 0.069
C5 #7 P2 #4 2.997 1.174 2.486 -1.312 0.000 3.842 0.131
C6 #8 F1 #1 2.923 0.240 0.642 -0.403 -7.717 3.604 0.052
C6 #8 O11 #2 3.873 -0.068 0.053 -0.121 -12.443 3.795 0.069
C6 #8 N3 #5 2.935 1.368 2.376 -1.009 -18.875 3.984 0.070
C7 #9 F1 #1 3.287 -0.025 0.163 -0.188 -10.153 3.604 0.052
C7 #9 O11 #2 3.174 0.166 0.607 -0.441 -22.357 3.795 0.069
C7 #9 O1 #3 3.953 -0.063 0.037 -0.100 -14.180 3.771 0.068
C7 #9 C5 #7 3.795 -0.064 0.108 -0.173 0.000 3.938 0.068
C7 #9 C6 #8 4.379 -0.051 0.017 -0.068 8.681 3.938 0.068
C8 #10 P2 #4 3.954 -0.127 0.091 -0.217 0.000 3.842 0.131
C8 #10 C4 #6 3.078 0.587 1.257 -0.670 0.000 3.938 0.068
C8 #10 C5 #7 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068
C9 #11 F1 #1 3.246 0.058 0.305 -0.247 4.757 3.797 0.045
C9 #11 O11 #2 3.911 -0.064 0.074 -0.139 8.422 3.955 0.064
C9 #11 P2 #4 3.335 0.314 1.119 -0.805 -16.554 3.995 0.125
C9 #11 C4 #6 3.072 0.969 1.799 -0.830 -3.091 4.075 0.067
C9 #11 C5 #7 4.538 -0.049 0.016 -0.066 0.000 4.075 0.067
C10 #12 F1 #1 4.129 -0.036 0.015 -0.051 3.922 3.797 0.045
C10 #12 P2 #4 4.420 -0.095 0.033 -0.128 -17.473 3.995 0.125
C10 #12 N3 #5 3.379 0.252 0.751 -0.498 8.803 4.115 0.069
C10 #12 C4 #6 3.359 0.224 0.691 -0.467 -3.945 4.075 0.067
C10 #12 C8 #10 3.046 1.082 1.957 -0.875 0.000 4.075 0.067
C11 #13 N3 #5 4.613 -0.050 0.016 -0.065 8.629 4.115 0.069
C11 #13 C4 #6 4.523 -0.050 0.017 -0.067 -2.941 4.075 0.067
C11 #13 C7 #9 3.848 -0.056 0.137 -0.193 -3.963 4.075 0.067
C11 #13 C8 #10 4.397 -0.056 0.025 -0.081 0.000 4.075 0.067
C12 #14 C7 #9 4.339 -0.059 0.030 -0.088 -4.693 4.075 0.067
C12 #14 C9 #11 2.817 3.670 5.432 -1.763 1.870 4.193 0.068
C13 #15 F1 #1 3.917 -0.043 0.030 -0.073 4.131 3.797 0.045
C13 #15 P2 #4 4.718 -0.069 0.014 -0.083 -16.383 3.995 0.125
C13 #15 N3 #5 4.595 -0.051 0.016 -0.067 8.664 4.115 0.069
C13 #15 C7 #9 3.822 -0.053 0.149 -0.202 -3.989 4.075 0.067
C13 #15 C10 #12 2.787 4.071 5.956 -1.886 1.975 4.193 0.068
C14 #16 F1 #1 3.113 0.168 0.492 -0.324 5.181 3.797 0.045
C14 #16 O11 #2 3.760 -0.057 0.122 -0.179 9.150 3.955 0.064
C14 #16 P2 #4 3.545 0.007 0.550 -0.543 -21.729 3.995 0.125
C14 #16 N3 #5 3.353 0.293 0.817 -0.523 8.868 4.115 0.069
C14 #16 C4 #6 4.111 -0.066 0.059 -0.126 -3.232 4.075 0.067
C14 #16 C8 #10 3.755 -0.041 0.185 -0.227 0.000 4.075 0.067
C14 #16 C11 #13 2.784 4.113 6.011 -1.899 1.977 4.193 0.068
H31 #17 F1 #1 2.561 0.043 0.258 -0.215 0.000 2.981 0.040
H31 #17 P2 #4 2.838 0.211 0.642 -0.430 0.000 3.449 0.061
H31 #17 N3 #5 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028
H31 #17 C4 #6 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H32 #18 P2 #4 3.500 -0.060 0.050 -0.110 0.000 3.449 0.061
H32 #18 N3 #5 3.927 -0.024 0.011 -0.035 0.000 3.667 0.028
H32 #18 C4 #6 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H41 #19 F1 #1 2.736 -0.023 0.117 -0.140 0.000 2.981 0.040
H41 #19 O1 #3 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035
H41 #19 P2 #4 2.922 0.104 0.461 -0.357 0.000 3.449 0.061
H41 #19 C6 #8 2.798 0.265 0.552 -0.288 0.000 3.599 0.028
H41 #19 C7 #9 2.862 0.184 0.432 -0.248 0.000 3.599 0.028
H41 #19 C8 #10 3.675 -0.028 0.021 -0.049 0.000 3.599 0.028
H41 #19 C9 #11 2.889 0.311 0.597 -0.287 0.000 3.793 0.025
H41 #19 C10 #12 2.940 0.242 0.498 -0.256 0.000 3.793 0.025
H41 #19 C11 #13 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025
H41 #19 C14 #16 3.790 -0.025 0.025 -0.049 0.000 3.793 0.025
H41 #19 H31 #17 2.632 0.002 0.097 -0.095 0.000 2.970 0.022
H42 #20 P2 #4 3.579 -0.058 0.038 -0.095 0.000 3.449 0.061
H42 #20 C6 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H42 #20 C7 #9 2.678 0.484 0.864 -0.380 0.000 3.599 0.028
H42 #20 C8 #10 2.706 0.423 0.778 -0.356 0.000 3.599 0.028
H42 #20 C9 #11 3.303 0.015 0.136 -0.121 0.000 3.793 0.025
H42 #20 C10 #12 3.288 0.019 0.143 -0.125 0.000 3.793 0.025
H51 #21 O1 #3 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035
H51 #21 N3 #5 3.398 -0.019 0.072 -0.091 0.000 3.667 0.028
H51 #21 H31 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H51 #21 H32 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H51 #21 H41 #19 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H51 #21 H42 #20 2.443 0.076 0.229 -0.154 0.000 2.970 0.022
H52 #22 O1 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H52 #22 P2 #4 3.355 -0.059 0.086 -0.145 0.000 3.449 0.061
H52 #22 N3 #5 2.719 0.500 0.884 -0.384 0.000 3.667 0.028
H52 #22 H31 #17 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022
H52 #22 H32 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022
H52 #22 H41 #19 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H52 #22 H42 #20 2.438 0.079 0.235 -0.156 0.000 2.970 0.022
H7 #23 O11 #2 2.654 0.262 0.585 -0.323 0.000 3.368 0.034
H7 #23 P2 #4 2.695 0.527 1.126 -0.600 0.000 3.449 0.061
H7 #23 C4 #6 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028
H7 #23 C10 #12 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025
H7 #23 C13 #15 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H7 #23 C14 #16 2.579 1.179 1.770 -0.592 0.000 3.793 0.025
H81 #24 N3 #5 2.859 0.250 0.529 -0.279 0.000 3.667 0.028
H81 #24 C4 #6 2.894 0.152 0.383 -0.231 0.000 3.599 0.028
H81 #24 C9 #11 2.901 0.293 0.572 -0.279 0.000 3.793 0.025
H81 #24 C10 #12 2.890 0.309 0.595 -0.286 0.000 3.793 0.025
H81 #24 H42 #20 2.180 0.441 0.759 -0.319 0.000 2.970 0.022
H81 #24 H7 #23 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H82 #25 N3 #5 2.717 0.506 0.892 -0.386 0.000 3.667 0.028
H82 #25 C4 #6 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028
H82 #25 C9 #11 3.503 -0.016 0.067 -0.083 0.000 3.793 0.025
H82 #25 H42 #20 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022
H82 #25 H7 #23 2.411 0.098 0.265 -0.167 0.000 2.970 0.022
H83 #26 N3 #5 3.434 -0.022 0.063 -0.085 0.000 3.667 0.028
H83 #26 C9 #11 2.795 0.480 0.835 -0.355 0.000 3.793 0.025
H83 #26 C10 #12 3.206 0.045 0.192 -0.147 0.000 3.793 0.025
H83 #26 C14 #16 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025
H83 #26 H7 #23 2.396 0.111 0.284 -0.174 0.000 2.970 0.022
H10 #27 N3 #5 3.471 -0.024 0.055 -0.079 -11.429 3.667 0.028
H10 #27 C4 #6 3.141 0.015 0.151 -0.136 4.215 3.599 0.028
H10 #27 C7 #9 2.804 0.256 0.540 -0.283 5.413 3.599 0.028
H10 #27 C8 #10 2.809 0.249 0.529 -0.280 0.000 3.599 0.028
H10 #27 C12 #14 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025
H10 #27 C13 #15 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H10 #27 C14 #16 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025
H10 #27 H41 #19 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022
H10 #27 H42 #20 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022
H10 #27 H81 #24 2.277 0.249 0.490 -0.241 0.000 2.970 0.022
H10 #27 H83 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H11 #28 C9 #11 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025
H11 #28 C13 #15 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H11 #28 C14 #16 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H11 #28 H10 #27 2.455 0.068 0.217 -0.149 2.237 2.970 0.022
H12 #29 C9 #11 3.903 -0.024 0.017 -0.041 -1.808 3.793 0.025
H12 #29 C10 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #29 C14 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #29 H11 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H13 #30 C9 #11 3.420 -0.007 0.089 -0.097 -1.545 3.793 0.025
H13 #30 C10 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H13 #30 C11 #13 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H13 #30 H12 #29 2.480 0.054 0.193 -0.139 2.214 2.970 0.022
H14 #31 F1 #1 2.977 -0.040 0.041 -0.081 -5.413 2.981 0.040
H14 #31 O11 #2 3.029 -0.008 0.129 -0.137 -11.323 3.368 0.034
H14 #31 P2 #4 3.222 -0.046 0.143 -0.189 23.873 3.449 0.061
H14 #31 N3 #5 3.421 -0.021 0.067 -0.087 -11.595 3.667 0.028
H14 #31 C7 #9 2.731 0.374 0.709 -0.336 5.555 3.599 0.028
H14 #31 C10 #12 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H14 #31 C11 #13 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H14 #31 C12 #14 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H14 #31 H7 #23 2.366 0.138 0.327 -0.189 0.000 2.970 0.022
H14 #31 H13 #30 2.459 0.066 0.213 -0.147 2.233 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN 981051409
New Structure Name/Conformational Index: DACYIP
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S9 #1 S-P P1 #2 PTET N7 #3 NR C2 #4 CR4R
C3 #5 CR4R C4 #6 CR C5 #7 CR C6 #8 CR
C8 #9 CR H31 #10 HC H41 #11 HC H42 #12 HC
H43 #13 HC H51 #14 HC H52 #15 HC H53 #16 HC
H61 #17 HC H62 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC C2G #22 CR4R C8G #23 CR H62G #24 HC
C4G #25 CR C5G #26 CR H81G #27 HC H82G #28 HC
H83G #29 HC H41G #30 HC H42G #31 HC H43G #32 HC
H51G #33 HC H52G #34 HC H53G #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S9 #1 72 P1 #2 25 N7 #3 8 C2 #4 20
C3 #5 20 C4 #6 1 C5 #7 1 C6 #8 1
C8 #9 1 H31 #10 5 H41 #11 5 H42 #12 5
H43 #13 5 H51 #14 5 H52 #15 5 H53 #16 5
H61 #17 5 H62 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 C2G #22 20 C8G #23 1 H62G #24 5
C4G #25 1 C5G #26 1 H81G #27 5 H82G #28 5
H83G #29 5 H41G #30 5 H42G #31 5 H43G #32 5
H51G #33 5 H52G #34 5 H53G #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S9 #1 0.000 P1 #2 0.000 N7 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C8 #9 0.000 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000
H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000
H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 C2G #22 0.000 C8G #23 0.000 H62G #24 0.000
C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000
H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000
H51G #33 0.000 H52G #34 0.000 H53G #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S9 #1 -0.677 P1 #2 1.007 N7 #3 -0.808 C2 #4 -0.031
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C8 #9 0.270 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000
H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000
H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 C2G #22 -0.031 C8G #23 0.270 H62G #24 0.000
C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000
H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000
H51G #33 0.000 H52G #34 0.000 H53G #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.01610
Bond Stretching 3.28041
Angle Bending 7.32866
Out-of-Plane Bending 0.00000
Stretch-Bend 0.54878
Bond Torsion
Rotatable Bonds 0.59653
Ring Bonds 5.16306
Total Torsion 5.75959
Nonbonded
vdW Repulsion 56.73419
vdW Attraction -39.57983
Net vdW 17.15435
Electrostatic -27.05569
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S9 #1 P1 #2 72 25 0 1.961 1.950 0.011 0.030 3.744
P1 #2 N7 #3 25 8 0 1.671 1.660 0.011 0.042 4.629
P1 #2 C2 #4 25 20 0 1.854 1.838 0.016 0.046 2.718
P1 #2 C2G #22 25 20 0 1.854 1.838 0.016 0.046 2.718
N7 #3 C8 #9 8 1 0 1.466 1.451 0.015 0.076 5.084
N7 #3 C8G #23 8 1 0 1.466 1.451 0.015 0.077 5.084
C2 #4 C3 #5 20 20 0 1.585 1.526 0.059 0.810 3.663
C2 #4 C4 #6 20 1 0 1.535 1.504 0.031 0.310 4.650
C2 #4 C5 #7 20 1 0 1.532 1.504 0.028 0.244 4.650
C3 #5 C6 #8 20 1 0 1.526 1.504 0.022 0.159 4.650
C3 #5 H31 #10 20 5 0 1.104 1.093 0.011 0.038 4.852
C3 #5 C2G #22 20 20 0 1.585 1.526 0.059 0.808 3.663
C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H42 #12 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #6 H43 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #7 H51 #14 1 5 0 1.088 1.093 -0.005 0.007 4.766
C5 #7 H52 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H53 #16 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #8 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #8 H62 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #8 H62G #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #9 H81 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #9 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #9 H83 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C2G #22 C4G #25 20 1 0 1.535 1.504 0.031 0.310 4.650
C2G #22 C5G #26 20 1 0 1.532 1.504 0.028 0.244 4.650
C8G #23 H81G #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C8G #23 H82G #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C8G #23 H83G #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C4G #25 H41G #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C4G #25 H42G #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C4G #25 H43G #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C5G #26 H51G #33 1 5 0 1.088 1.093 -0.005 0.007 4.766
C5G #26 H52G #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C5G #26 H53G #35 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.2804
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S9 P1 #2 N7 72 25 8 0 115.840 117.767 -1.927 0.081 0.977
S9 P1 #2 C2 72 25 20 0 116.019 111.595 4.424 0.401 0.965
S9 P1 #2 C2G 72 25 20 0 116.018 111.595 4.423 0.401 0.965
N7 P1 #2 C2 8 25 20 0 111.731 108.094 3.637 0.285 1.010
N7 P1 #2 C2G 8 25 20 0 111.730 108.094 3.636 0.285 1.010
C2 P1 #2 C2G 20 25 20 4 80.613 85.039 -4.426 0.540 1.220
P1 N7 #3 C8 25 8 1 0 116.664 117.482 -0.818 0.013 0.865
P1 N7 #3 C8G 25 8 1 0 116.665 117.482 -0.817 0.013 0.865
C8 N7 #3 C8G 1 8 1 0 108.072 107.018 1.054 0.026 1.090
P1 C2 #4 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181
P1 C2 #4 C4 25 20 1 0 116.032 116.096 -0.064 0.000 0.744
P1 C2 #4 C5 25 20 1 0 116.804 116.096 0.708 0.008 0.744
C3 C2 #4 C4 20 20 1 0 111.828 113.313 -1.485 0.025 0.502
C3 C2 #4 C5 20 20 1 0 117.071 113.313 3.758 0.151 0.502
C4 C2 #4 C5 1 20 1 0 108.374 113.131 -4.757 0.483 0.943
C2 C3 #5 C6 20 20 1 0 117.096 113.313 3.783 0.153 0.502
C2 C3 #5 H31 20 20 5 0 109.722 113.940 -4.218 0.226 0.564
C2 C3 #5 C2G 20 20 20 4 98.338 90.294 8.044 1.538 1.149
C6 C3 #5 H31 1 20 5 0 104.768 114.057 -9.289 0.840 0.417
C6 C3 #5 C2G 1 20 20 0 117.097 113.313 3.784 0.153 0.502
H31 C3 #5 C2G 5 20 20 0 109.723 113.940 -4.217 0.226 0.564
C2 C4 #6 H41 20 1 5 0 112.334 111.000 1.334 0.027 0.706
C2 C4 #6 H42 20 1 5 0 110.789 111.000 -0.211 0.001 0.706
C2 C4 #6 H43 20 1 5 0 110.613 111.000 -0.387 0.002 0.706
H41 C4 #6 H42 5 1 5 0 106.962 108.836 -1.874 0.040 0.516
H41 C4 #6 H43 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H42 C4 #6 H43 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
C2 C5 #7 H51 20 1 5 0 113.217 111.000 2.217 0.075 0.706
C2 C5 #7 H52 20 1 5 0 110.904 111.000 -0.096 0.000 0.706
C2 C5 #7 H53 20 1 5 0 110.880 111.000 -0.120 0.000 0.706
H51 C5 #7 H52 5 1 5 0 107.035 108.836 -1.801 0.037 0.516
H51 C5 #7 H53 5 1 5 0 107.568 108.836 -1.268 0.018 0.516
H52 C5 #7 H53 5 1 5 0 106.942 108.836 -1.894 0.041 0.516
C3 C6 #8 H61 20 1 5 0 112.076 111.000 1.076 0.018 0.706
C3 C6 #8 H62 20 1 5 0 110.471 111.000 -0.529 0.004 0.706
C3 C6 #8 H62G 20 1 5 0 110.475 111.000 -0.525 0.004 0.706
H61 C6 #8 H62 5 1 5 0 107.951 108.836 -0.885 0.009 0.516
H61 C6 #8 H62G 5 1 5 0 107.949 108.836 -0.887 0.009 0.516
H62 C6 #8 H62G 5 1 5 0 107.770 108.836 -1.066 0.013 0.516
N7 C8 #9 H81 8 1 5 0 110.875 110.297 0.578 0.005 0.653
N7 C8 #9 H82 8 1 5 0 110.920 110.297 0.623 0.006 0.653
N7 C8 #9 H83 8 1 5 0 111.791 110.297 1.494 0.032 0.653
H81 C8 #9 H82 5 1 5 0 106.879 108.836 -1.957 0.044 0.516
H81 C8 #9 H83 5 1 5 0 108.682 108.836 -0.154 0.000 0.516
H82 C8 #9 H83 5 1 5 0 107.502 108.836 -1.334 0.020 0.516
P1 C2G #22 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181
P1 C2G #22 C4G 25 20 1 0 116.031 116.096 -0.065 0.000 0.744
P1 C2G #22 C5G 25 20 1 0 116.802 116.096 0.706 0.008 0.744
C3 C2G #22 C4G 20 20 1 0 111.828 113.313 -1.485 0.025 0.502
C3 C2G #22 C5G 20 20 1 0 117.073 113.313 3.760 0.152 0.502
C4G C2G #22 C5G 1 20 1 0 108.375 113.131 -4.756 0.483 0.943
N7 C8G #23 H81G 8 1 5 0 110.875 110.297 0.578 0.005 0.653
N7 C8G #23 H82G 8 1 5 0 110.917 110.297 0.620 0.005 0.653
N7 C8G #23 H83G 8 1 5 0 111.792 110.297 1.495 0.032 0.653
H81G C8G #23 H82G 5 1 5 0 106.879 108.836 -1.957 0.044 0.516
H81G C8G #23 H83G 5 1 5 0 108.685 108.836 -0.151 0.000 0.516
H82G C8G #23 H83G 5 1 5 0 107.501 108.836 -1.335 0.020 0.516
C2G C4G #25 H41G 20 1 5 0 112.335 111.000 1.335 0.027 0.706
C2G C4G #25 H42G 20 1 5 0 110.788 111.000 -0.212 0.001 0.706
C2G C4G #25 H43G 20 1 5 0 110.616 111.000 -0.384 0.002 0.706
H41G C4G #25 H42G 5 1 5 0 106.963 108.836 -1.873 0.040 0.516
H41G C4G #25 H43G 5 1 5 0 107.903 108.836 -0.933 0.010 0.516
H42G C4G #25 H43G 5 1 5 0 108.054 108.836 -0.782 0.007 0.516
C2G C5G #26 H51G 20 1 5 0 113.223 111.000 2.223 0.075 0.706
C2G C5G #26 H52G 20 1 5 0 110.907 111.000 -0.093 0.000 0.706
C2G C5G #26 H53G 20 1 5 0 110.878 111.000 -0.122 0.000 0.706
H51G C5G #26 H52G 5 1 5 0 107.036 108.836 -1.800 0.037 0.516
H51G C5G #26 H53G 5 1 5 0 107.565 108.836 -1.271 0.018 0.516
H52G C5G #26 H53G 5 1 5 0 106.938 108.836 -1.898 0.041 0.516
TOTAL ANGLE STRAIN ENERGY = 7.3287
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S9 P1 #2 N7 72 25 8 0 115.840 -1.927 0.011 -0.013 0.250
N7 P1 #2 S9 8 25 72 0 115.840 -1.927 0.011 -0.014 0.250
S9 P1 #2 C2 72 25 20 0 116.019 4.424 0.011 0.030 0.250
C2 P1 #2 S9 20 25 72 0 116.019 4.424 0.016 0.043 0.250
S9 P1 #2 C2G 72 25 20 0 116.018 4.423 0.011 0.030 0.250
C2G P1 #2 S9 20 25 72 0 116.018 4.423 0.016 0.043 0.250
N7 P1 #2 C2 8 25 20 0 111.731 3.637 0.011 0.031 0.300
C2 P1 #2 N7 20 25 8 0 111.731 3.637 0.016 0.043 0.300
N7 P1 #2 C2G 8 25 20 0 111.730 3.636 0.011 0.031 0.300
C2G P1 #2 N7 20 25 8 0 111.730 3.636 0.016 0.043 0.300
C2 P1 #2 C2G 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300
C2G P1 #2 C2 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300
P1 N7 #3 C8 25 8 1 0 116.664 -0.818 0.011 -0.012 0.500
C8 N7 #3 P1 1 8 25 0 116.664 -0.818 0.015 -0.009 0.300
P1 N7 #3 C8G 25 8 1 0 116.665 -0.817 0.011 -0.012 0.500
C8G N7 #3 P1 1 8 25 0 116.665 -0.817 0.015 -0.009 0.300
C8 N7 #3 C8G 1 8 1 0 108.072 1.054 0.015 0.012 0.312
C8G N7 #3 C8 1 8 1 0 108.072 1.054 0.015 0.012 0.312
P1 C2 #4 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500
C3 C2 #4 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300
P1 C2 #4 C4 25 20 1 0 116.032 -0.064 0.016 -0.001 0.500
C4 C2 #4 P1 1 20 25 0 116.032 -0.064 0.031 -0.002 0.300
P1 C2 #4 C5 25 20 1 0 116.804 0.708 0.016 0.014 0.500
C5 C2 #4 P1 1 20 25 0 116.804 0.708 0.028 0.015 0.300
C3 C2 #4 C4 20 20 1 0 111.828 -1.485 0.059 -0.001 0.004
C4 C2 #4 C3 1 20 20 0 111.828 -1.485 0.031 -0.021 0.179
C3 C2 #4 C5 20 20 1 0 117.071 3.758 0.059 0.002 0.004
C5 C2 #4 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179
C4 C2 #4 C5 1 20 1 0 108.374 -4.757 0.031 -0.113 0.300
C5 C2 #4 C4 1 20 1 0 108.374 -4.757 0.028 -0.100 0.300
C2 C3 #5 C6 20 20 1 0 117.096 3.783 0.059 0.002 0.004
C6 C3 #5 C2 1 20 20 0 117.096 3.783 0.022 0.038 0.179
C2 C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079
H31 C3 #5 C2 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101
C2 C3 #5 C2G 20 20 20 4 98.338 8.044 0.059 0.336 0.283
C2G C3 #5 C2 20 20 20 4 98.338 8.044 0.059 0.335 0.283
C6 C3 #5 H31 1 20 5 0 104.768 -9.289 0.022 -0.151 0.290
H31 C3 #5 C6 5 20 1 0 104.768 -9.289 0.011 -0.024 0.098
C6 C3 #5 C2G 1 20 20 0 117.097 3.784 0.022 0.038 0.179
C2G C3 #5 C6 20 20 1 0 117.097 3.784 0.059 0.002 0.004
H31 C3 #5 C2G 5 20 20 0 109.723 -4.217 0.011 -0.011 0.101
C2G C3 #5 H31 20 20 5 0 109.723 -4.217 0.059 -0.049 0.079
C2 C4 #6 H41 20 1 5 0 112.334 1.334 0.031 0.034 0.327
H41 C4 #6 C2 5 1 20 0 112.334 1.334 0.001 0.000 0.069
C2 C4 #6 H42 20 1 5 0 110.789 -0.211 0.031 -0.005 0.327
H42 C4 #6 C2 5 1 20 0 110.789 -0.211 0.003 0.000 0.069
C2 C4 #6 H43 20 1 5 0 110.613 -0.387 0.031 -0.010 0.327
H43 C4 #6 C2 5 1 20 0 110.613 -0.387 0.002 0.000 0.069
H41 C4 #6 H42 5 1 5 0 106.962 -1.874 0.001 0.000 0.115
H42 C4 #6 H41 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115
H41 C4 #6 H43 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H43 C4 #6 H41 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115
H42 C4 #6 H43 5 1 5 0 108.058 -0.778 0.003 -0.001 0.115
H43 C4 #6 H42 5 1 5 0 108.058 -0.778 0.002 0.000 0.115
C2 C5 #7 H51 20 1 5 0 113.217 2.217 0.028 0.051 0.327
H51 C5 #7 C2 5 1 20 0 113.217 2.217 -0.005 -0.002 0.069
C2 C5 #7 H52 20 1 5 0 110.904 -0.096 0.028 -0.002 0.327
H52 C5 #7 C2 5 1 20 0 110.904 -0.096 0.001 0.000 0.069
C2 C5 #7 H53 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327
H53 C5 #7 C2 5 1 20 0 110.880 -0.120 0.003 0.000 0.069
H51 C5 #7 H52 5 1 5 0 107.035 -1.801 -0.005 0.002 0.115
H52 C5 #7 H51 5 1 5 0 107.035 -1.801 0.001 -0.001 0.115
H51 C5 #7 H53 5 1 5 0 107.568 -1.268 -0.005 0.002 0.115
H53 C5 #7 H51 5 1 5 0 107.568 -1.268 0.003 -0.001 0.115
H52 C5 #7 H53 5 1 5 0 106.942 -1.894 0.001 -0.001 0.115
H53 C5 #7 H52 5 1 5 0 106.942 -1.894 0.003 -0.001 0.115
C3 C6 #8 H61 20 1 5 0 112.076 1.076 0.022 0.020 0.327
H61 C6 #8 C3 5 1 20 0 112.076 1.076 0.001 0.000 0.069
C3 C6 #8 H62 20 1 5 0 110.471 -0.529 0.022 -0.010 0.327
H62 C6 #8 C3 5 1 20 0 110.471 -0.529 0.002 0.000 0.069
C3 C6 #8 H62G 20 1 5 0 110.475 -0.525 0.022 -0.010 0.327
H62G C6 #8 C3 5 1 20 0 110.475 -0.525 0.002 0.000 0.069
H61 C6 #8 H62 5 1 5 0 107.951 -0.885 0.001 0.000 0.115
H62 C6 #8 H61 5 1 5 0 107.951 -0.885 0.002 0.000 0.115
H61 C6 #8 H62G 5 1 5 0 107.949 -0.887 0.001 0.000 0.115
H62G C6 #8 H61 5 1 5 0 107.949 -0.887 0.002 0.000 0.115
H62 C6 #8 H62G 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115
H62G C6 #8 H62 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115
N7 C8 #9 H81 8 1 5 0 110.875 0.578 0.015 0.008 0.358
H81 C8 #9 N7 5 1 8 0 110.875 0.578 0.002 0.000 0.027
N7 C8 #9 H82 8 1 5 0 110.920 0.623 0.015 0.008 0.358
H82 C8 #9 N7 5 1 8 0 110.920 0.623 0.000 0.000 0.027
N7 C8 #9 H83 8 1 5 0 111.791 1.494 0.015 0.020 0.358
H83 C8 #9 N7 5 1 8 0 111.791 1.494 0.002 0.000 0.027
H81 C8 #9 H82 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115
H82 C8 #9 H81 5 1 5 0 106.879 -1.957 0.000 0.000 0.115
H81 C8 #9 H83 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H83 C8 #9 H81 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H82 C8 #9 H83 5 1 5 0 107.502 -1.334 0.000 0.000 0.115
H83 C8 #9 H82 5 1 5 0 107.502 -1.334 0.002 -0.001 0.115
P1 C2G #22 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500
C3 C2G #22 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300
P1 C2G #22 C4G 25 20 1 0 116.031 -0.065 0.016 -0.001 0.500
C4G C2G #22 P1 1 20 25 0 116.031 -0.065 0.031 -0.002 0.300
P1 C2G #22 C5G 25 20 1 0 116.802 0.706 0.016 0.014 0.500
C5G C2G #22 P1 1 20 25 0 116.802 0.706 0.028 0.015 0.300
C3 C2G #22 C4G 20 20 1 0 111.828 -1.485 0.059 -0.001 0.004
C4G C2G #22 C3 1 20 20 0 111.828 -1.485 0.031 -0.021 0.179
C3 C2G #22 C5G 20 20 1 0 117.073 3.760 0.059 0.002 0.004
C5G C2G #22 C3 1 20 20 0 117.073 3.760 0.028 0.047 0.179
C4G C2G #22 C5G 1 20 1 0 108.375 -4.756 0.031 -0.113 0.300
C5G C2G #22 C4G 1 20 1 0 108.375 -4.756 0.028 -0.099 0.300
N7 C8G #23 H81G 8 1 5 0 110.875 0.578 0.015 0.008 0.358
H81G C8G #23 N7 5 1 8 0 110.875 0.578 0.002 0.000 0.027
N7 C8G #23 H82G 8 1 5 0 110.917 0.620 0.015 0.008 0.358
H82G C8G #23 N7 5 1 8 0 110.917 0.620 0.000 0.000 0.027
N7 C8G #23 H83G 8 1 5 0 111.792 1.495 0.015 0.020 0.358
H83G C8G #23 N7 5 1 8 0 111.792 1.495 0.002 0.000 0.027
H81G C8G #23 H82G 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115
H82G C8G #23 H81G 5 1 5 0 106.879 -1.957 0.000 0.000 0.115
H81G C8G #23 H83G 5 1 5 0 108.685 -0.151 0.002 0.000 0.115
H83G C8G #23 H81G 5 1 5 0 108.685 -0.151 0.002 0.000 0.115
H82G C8G #23 H83G 5 1 5 0 107.501 -1.335 0.000 0.000 0.115
H83G C8G #23 H82G 5 1 5 0 107.501 -1.335 0.002 -0.001 0.115
C2G C4G #25 H41G 20 1 5 0 112.335 1.335 0.031 0.034 0.327
H41G C4G #25 C2G 5 1 20 0 112.335 1.335 0.001 0.000 0.069
C2G C4G #25 H42G 20 1 5 0 110.788 -0.212 0.031 -0.005 0.327
H42G C4G #25 C2G 5 1 20 0 110.788 -0.212 0.003 0.000 0.069
C2G C4G #25 H43G 20 1 5 0 110.616 -0.384 0.031 -0.010 0.327
H43G C4G #25 C2G 5 1 20 0 110.616 -0.384 0.002 0.000 0.069
H41G C4G #25 H42G 5 1 5 0 106.963 -1.873 0.001 0.000 0.115
H42G C4G #25 H41G 5 1 5 0 106.963 -1.873 0.003 -0.001 0.115
H41G C4G #25 H43G 5 1 5 0 107.903 -0.933 0.001 0.000 0.115
H43G C4G #25 H41G 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115
H42G C4G #25 H43G 5 1 5 0 108.054 -0.782 0.003 -0.001 0.115
H43G C4G #25 H42G 5 1 5 0 108.054 -0.782 0.002 0.000 0.115
C2G C5G #26 H51G 20 1 5 0 113.223 2.223 0.028 0.051 0.327
H51G C5G #26 C2G 5 1 20 0 113.223 2.223 -0.005 -0.002 0.069
C2G C5G #26 H52G 20 1 5 0 110.907 -0.093 0.028 -0.002 0.327
H52G C5G #26 C2G 5 1 20 0 110.907 -0.093 0.001 0.000 0.069
C2G C5G #26 H53G 20 1 5 0 110.878 -0.122 0.028 -0.003 0.327
H53G C5G #26 C2G 5 1 20 0 110.878 -0.122 0.003 0.000 0.069
H51G C5G #26 H52G 5 1 5 0 107.036 -1.800 -0.005 0.002 0.115
H52G C5G #26 H51G 5 1 5 0 107.036 -1.800 0.001 -0.001 0.115
H51G C5G #26 H53G 5 1 5 0 107.565 -1.271 -0.005 0.002 0.115
H53G C5G #26 H51G 5 1 5 0 107.565 -1.271 0.003 -0.001 0.115
H52G C5G #26 H53G 5 1 5 0 106.938 -1.898 0.001 -0.001 0.115
H53G C5G #26 H52G 5 1 5 0 106.938 -1.898 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5488
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
P1 N7 C8 C8G #23 25 8 1 1 43.331 0.000 0.000
P1 N7 C8G C8 #9 25 8 1 1 -43.331 0.000 0.000
C8 N7 C8G P1 #2 1 8 1 25 40.170 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S9 P1 #2 N7 #3 C8 72 25 8 1 0 64.920 0.005 0.000 0.000 0.316
S9 P1 #2 N7 #3 C8G 72 25 8 1 0 -64.917 0.005 0.000 0.000 0.316
S9 P1 #2 C2 #4 C3 72 25 20 20 0 92.566 0.142 0.000 0.000 0.251
S9 P1 #2 C2 #4 C4 72 25 20 1 0 -19.537 0.191 0.000 0.000 0.251
S9 P1 #2 C2 #4 C5 72 25 20 1 0 -149.314 0.130 0.000 0.000 0.251
S9 P1 #2 C2G #22 C3 72 25 20 20 0 -92.566 0.142 0.000 0.000 0.251
S9 P1 #2 C2G #22 C4G 72 25 20 1 0 19.537 0.191 0.000 0.000 0.251
S9 P1 #2 C2G #22 C5G 72 25 20 1 0 149.312 0.130 0.000 0.000 0.251
P1 N7 #3 C8 #9 H81 25 8 1 5 0 166.225 0.045 0.000 -0.300 0.500
P1 N7 #3 C8 #9 H82 25 8 1 5 0 47.641 -0.113 0.000 -0.300 0.500
P1 N7 #3 C8 #9 H83 25 8 1 5 0 -72.331 -0.222 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H81G 25 8 1 5 0 -166.225 0.045 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H82G 25 8 1 5 0 -47.643 -0.113 0.000 -0.300 0.500
P1 N7 #3 C8G #23 H83G 25 8 1 5 0 72.326 -0.222 0.000 -0.300 0.500
P1 C2 #4 C3 #5 C6 25 20 20 1 0 152.087 0.089 0.000 0.000 0.200
P1 C2 #4 C3 #5 H31 25 20 20 5 0 -88.731 0.093 0.000 0.000 0.200
P1 C2 #4 C3 #5 C2G 25 20 20 20 4 25.780 0.000 0.000 0.000 0.000
P1 C2 #4 C4 #6 H41 25 20 1 5 0 52.048 0.015 0.000 0.000 0.350
P1 C2 #4 C4 #6 H42 25 20 1 5 0 171.607 0.017 0.000 0.000 0.350
P1 C2 #4 C4 #6 H43 25 20 1 5 0 -68.589 0.017 0.000 0.000 0.350
P1 C2 #4 C5 #7 H51 25 20 1 5 0 -42.476 0.069 0.000 0.000 0.350
P1 C2 #4 C5 #7 H52 25 20 1 5 0 77.861 0.071 0.000 0.000 0.350
P1 C2 #4 C5 #7 H53 25 20 1 5 0 -163.483 0.061 0.000 0.000 0.350
P1 C2G #22 C3 #5 C2 25 20 20 20 4 -25.779 0.000 0.000 0.000 0.000
P1 C2G #22 C3 #5 C6 25 20 20 1 0 -152.085 0.089 0.000 0.000 0.200
P1 C2G #22 C3 #5 H31 25 20 20 5 0 88.732 0.093 0.000 0.000 0.200
P1 C2G #22 C4G #25 H41G 25 20 1 5 0 -52.048 0.015 0.000 0.000 0.350
P1 C2G #22 C4G #25 H42G 25 20 1 5 0 -171.609 0.017 0.000 0.000 0.350
P1 C2G #22 C4G #25 H43G 25 20 1 5 0 68.591 0.017 0.000 0.000 0.350
P1 C2G #22 C5G #26 H51G 25 20 1 5 0 42.480 0.069 0.000 0.000 0.350
P1 C2G #22 C5G #26 H52G 25 20 1 5 0 -77.863 0.071 0.000 0.000 0.350
P1 C2G #22 C5G #26 H53G 25 20 1 5 0 163.486 0.061 0.000 0.000 0.350
N7 P1 #2 C2 #4 C3 8 25 20 20 0 -131.653 0.228 0.000 0.000 0.251
N7 P1 #2 C2 #4 C4 8 25 20 1 0 116.244 0.249 0.000 0.000 0.251
N7 P1 #2 C2 #4 C5 8 25 20 1 0 -13.533 0.221 0.000 0.000 0.251
N7 P1 #2 C2G #22 C3 8 25 20 20 0 131.655 0.228 0.000 0.000 0.251
N7 P1 #2 C2G #22 C4G 8 25 20 1 0 -116.242 0.249 0.000 0.000 0.251
N7 P1 #2 C2G #22 C5G 8 25 20 1 0 13.533 0.221 0.000 0.000 0.251
C2 P1 #2 N7 #3 C8 20 25 8 1 0 -70.945 0.025 0.000 0.000 0.316
C2 P1 #2 N7 #3 C8G 20 25 8 1 0 159.218 0.085 0.000 0.000 0.316
C2 P1 #2 C2G #22 C3 20 25 20 20 4 21.894 0.177 0.000 0.000 0.251
C2 P1 #2 C2G #22 C4G 20 25 20 1 0 133.997 0.219 0.000 0.000 0.251
C2 P1 #2 C2G #22 C5G 20 25 20 1 0 -96.228 0.166 0.000 0.000 0.251
C2 C3 #5 C6 #8 H61 20 20 1 5 0 -58.205 0.001 0.000 0.000 0.361
C2 C3 #5 C6 #8 H62 20 20 1 5 0 -178.629 0.000 0.000 0.000 0.361
C2 C3 #5 C6 #8 H62G 20 20 1 5 0 62.220 0.001 0.000 0.000 0.361
C2 C3 #5 C2G #22 C4G 20 20 20 1 0 -142.036 0.067 -0.063 -0.064 0.140
C2 C3 #5 C2G #22 C5G 20 20 20 1 0 92.084 -0.017 -0.063 -0.064 0.140
C3 C2 #4 P1 #2 C2G 20 20 25 20 4 -21.893 0.177 0.000 0.000 0.251
C3 C2 #4 C4 #6 H41 20 20 1 5 0 -43.726 0.062 0.000 0.000 0.361
C3 C2 #4 C4 #6 H42 20 20 1 5 0 75.833 0.059 0.000 0.000 0.361
C3 C2 #4 C4 #6 H43 20 20 1 5 0 -164.363 0.057 0.000 0.000 0.361
C3 C2 #4 C5 #7 H51 20 20 1 5 0 56.644 0.003 0.000 0.000 0.361
C3 C2 #4 C5 #7 H52 20 20 1 5 0 176.980 0.002 0.000 0.000 0.361
C3 C2 #4 C5 #7 H53 20 20 1 5 0 -64.364 0.005 0.000 0.000 0.361
C3 C2G #22 C4G #25 H41G 20 20 1 5 0 43.725 0.062 0.000 0.000 0.361
C3 C2G #22 C4G #25 H42G 20 20 1 5 0 -75.835 0.059 0.000 0.000 0.361
C3 C2G #22 C4G #25 H43G 20 20 1 5 0 164.365 0.057 0.000 0.000 0.361
C3 C2G #22 C5G #26 H51G 20 20 1 5 0 -56.639 0.003 0.000 0.000 0.361
C3 C2G #22 C5G #26 H52G 20 20 1 5 0 -176.982 0.002 0.000 0.000 0.361
C3 C2G #22 C5G #26 H53G 20 20 1 5 0 64.366 0.005 0.000 0.000 0.361
C4 C2 #4 P1 #2 C2G 1 20 25 20 0 -133.996 0.219 0.000 0.000 0.251
C4 C2 #4 C3 #5 C6 1 20 20 1 0 -91.655 0.109 0.000 0.000 0.200
C4 C2 #4 C3 #5 H31 1 20 20 5 0 27.527 0.276 0.067 0.081 0.347
C4 C2 #4 C3 #5 C2G 1 20 20 20 0 142.039 0.067 -0.063 -0.064 0.140
C4 C2 #4 C5 #7 H51 1 20 1 5 0 -175.785 0.004 0.000 0.000 0.350
C4 C2 #4 C5 #7 H52 1 20 1 5 0 -55.449 0.005 0.000 0.000 0.350
C4 C2 #4 C5 #7 H53 1 20 1 5 0 63.208 0.002 0.000 0.000 0.350
C5 C2 #4 P1 #2 C2G 1 20 25 20 0 96.227 0.166 0.000 0.000 0.251
C5 C2 #4 C3 #5 C6 1 20 20 1 0 34.222 0.078 0.000 0.000 0.200
C5 C2 #4 C3 #5 H31 1 20 20 5 0 153.404 0.163 0.067 0.081 0.347
C5 C2 #4 C3 #5 C2G 1 20 20 20 0 -92.085 -0.017 -0.063 -0.064 0.140
C5 C2 #4 C4 #6 H41 1 20 1 5 0 -174.238 0.008 0.000 0.000 0.350
C5 C2 #4 C4 #6 H42 1 20 1 5 0 -54.679 0.007 0.000 0.000 0.350
C5 C2 #4 C4 #6 H43 1 20 1 5 0 65.125 0.006 0.000 0.000 0.350
C6 C3 #5 C2G #22 C4G 1 20 20 1 0 91.658 0.109 0.000 0.000 0.200
C6 C3 #5 C2G #22 C5G 1 20 20 1 0 -34.222 0.078 0.000 0.000 0.200
C8 N7 #3 P1 #2 C2G 1 8 25 20 0 -159.217 0.085 0.000 0.000 0.316
C8 N7 #3 C8G #23 H81G 1 8 1 5 0 59.980 0.006 0.393 -0.385 0.562
C8 N7 #3 C8G #23 H82G 1 8 1 5 0 178.562 0.001 0.393 -0.385 0.562
C8 N7 #3 C8G #23 H83G 1 8 1 5 0 -61.469 -0.006 0.393 -0.385 0.562
H31 C3 #5 C6 #8 H61 5 20 1 5 0 180.000 0.000 0.000 0.000 0.344
H31 C3 #5 C6 #8 H62 5 20 1 5 0 59.576 0.000 0.000 0.000 0.344
H31 C3 #5 C6 #8 H62G 5 20 1 5 0 -59.575 0.000 0.000 0.000 0.344
H31 C3 #5 C2G #22 C4G 5 20 20 1 0 -27.525 0.276 0.067 0.081 0.347
H31 C3 #5 C2G #22 C5G 5 20 20 1 0 -153.405 0.163 0.067 0.081 0.347
H61 C6 #8 C3 #5 C2G 5 1 20 20 0 58.203 0.001 0.000 0.000 0.361
H62 C6 #8 C3 #5 C2G 5 1 20 20 0 -62.221 0.001 0.000 0.000 0.361
H81 C8 #9 N7 #3 C8G 5 1 8 1 0 -59.980 0.006 0.393 -0.385 0.562
H82 C8 #9 N7 #3 C8G 5 1 8 1 0 -178.564 0.001 0.393 -0.385 0.562
H83 C8 #9 N7 #3 C8G 5 1 8 1 0 61.464 -0.006 0.393 -0.385 0.562
C2G P1 #2 N7 #3 C8G 20 25 8 1 0 70.946 0.025 0.000 0.000 0.316
C2G C3 #5 C6 #8 H62G 20 20 1 5 0 178.628 0.000 0.000 0.000 0.361
C4G C2G #22 C5G #26 H51G 1 20 1 5 0 175.786 0.004 0.000 0.000 0.350
C4G C2G #22 C5G #26 H52G 1 20 1 5 0 55.443 0.005 0.000 0.000 0.350
C4G C2G #22 C5G #26 H53G 1 20 1 5 0 -63.208 0.002 0.000 0.000 0.350
C5G C2G #22 C4G #25 H41G 1 20 1 5 0 174.242 0.008 0.000 0.000 0.350
C5G C2G #22 C4G #25 H42G 1 20 1 5 0 54.681 0.007 0.000 0.000 0.350
C5G C2G #22 C4G #25 H43G 1 20 1 5 0 -65.119 0.006 0.000 0.000 0.350
TOTAL TORSION STRAIN ENERGY = 5.7596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.305 17.154 56.734 -39.580 -27.056 0.597
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 S9 #1 3.542 0.604 1.549 -0.945 0.000 4.393 0.117
C3 #5 N7 #3 3.698 -0.049 0.178 -0.227 0.000 3.984 0.070
C4 #6 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117
C4 #6 N7 #3 4.013 -0.070 0.064 -0.133 0.000 3.984 0.070
C5 #7 S9 #1 4.551 -0.111 0.074 -0.186 0.000 4.393 0.117
C5 #7 N7 #3 3.187 0.415 1.010 -0.594 0.000 3.984 0.070
C6 #8 S9 #1 5.064 -0.074 0.018 -0.092 0.000 4.393 0.117
C6 #8 P1 #2 3.775 -0.130 0.164 -0.294 0.000 3.842 0.131
C6 #8 C4 #6 3.481 0.010 0.313 -0.303 0.000 3.938 0.068
C6 #8 C5 #7 3.083 0.573 1.237 -0.663 0.000 3.938 0.068
C8 #9 S9 #1 3.606 0.427 1.270 -0.842 -12.456 4.393 0.117
C8 #9 C2 #4 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068
C8 #9 C4 #6 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068
C8 #9 C5 #7 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068
H31 #10 S9 #1 3.326 0.245 0.576 -0.331 0.000 4.182 0.037
H31 #10 P1 #2 2.772 0.331 0.832 -0.500 0.000 3.449 0.061
H31 #10 C4 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
H31 #10 C5 #7 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
H41 #11 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037
H41 #11 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061
H41 #11 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H41 #11 C5 #7 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H41 #11 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H41 #11 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022
H42 #12 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037
H42 #12 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061
H42 #12 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028
H42 #12 C5 #7 2.690 0.458 0.827 -0.370 0.000 3.599 0.028
H42 #12 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H42 #12 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H43 #13 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037
H43 #13 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061
H43 #13 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028
H43 #13 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H43 #13 C5 #7 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H43 #13 C8 #9 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028
H51 #14 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061
H51 #14 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028
H51 #14 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H51 #14 C4 #6 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H51 #14 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H51 #14 C8 #9 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H52 #15 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061
H52 #15 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028
H52 #15 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028
H52 #15 C4 #6 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H52 #15 C8 #9 3.089 0.032 0.183 -0.152 0.000 3.599 0.028
H52 #15 H42 #12 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H52 #15 H43 #13 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H53 #16 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061
H53 #16 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H53 #16 C4 #6 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H53 #16 C6 #8 2.875 0.171 0.411 -0.241 0.000 3.599 0.028
H53 #16 H42 #12 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
H61 #17 C2 #4 2.930 0.122 0.335 -0.214 0.000 3.599 0.028
H61 #17 C5 #7 2.819 0.236 0.510 -0.274 0.000 3.599 0.028
H61 #17 H31 #10 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022
H61 #17 H51 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H61 #17 H53 #16 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H62 #18 C2 #4 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
H62 #18 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H81 #19 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061
H82 #20 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037
H82 #20 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061
H82 #20 C2 #4 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H82 #20 C4 #6 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028
H82 #20 C5 #7 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H82 #20 H43 #13 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022
H82 #20 H52 #15 2.254 0.286 0.544 -0.257 0.000 2.970 0.022
H83 #21 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037
H83 #21 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061
C2G #22 C4 #6 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C2G #22 C5 #7 3.284 0.176 0.618 -0.442 0.000 3.938 0.068
C2G #22 C8 #9 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068
C2G #22 H41 #11 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028
C2G #22 H51 #14 3.109 0.025 0.170 -0.145 0.000 3.599 0.028
C2G #22 H61 #17 2.929 0.122 0.335 -0.214 0.000 3.599 0.028
C2G #22 H62 #18 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
C8G #23 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117
C8G #23 C2 #4 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068
C8G #23 H81 #19 2.627 0.615 1.045 -0.430 0.000 3.599 0.028
C8G #23 H82 #20 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
C8G #23 H83 #21 2.653 0.546 0.950 -0.404 0.000 3.599 0.028
C8G #23 C2G #22 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068
H62G #24 C2 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H62G #24 C4 #6 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028
H62G #24 C5 #7 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
H62G #24 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022
H62G #24 H42 #12 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022
H62G #24 H53 #16 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H62G #24 C2G #22 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
C4G #25 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117
C4G #25 N7 #3 4.013 -0.070 0.064 -0.133 0.000 3.984 0.070
C4G #25 C2 #4 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C4G #25 C6 #8 3.481 0.010 0.313 -0.303 0.000 3.938 0.068
C4G #25 H31 #10 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
C4G #25 H62 #18 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028
C4G #25 C8G #23 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068
C5G #26 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117
C5G #26 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070
C5G #26 C2 #4 3.284 0.176 0.618 -0.442 0.000 3.938 0.068
C5G #26 C5 #7 3.518 -0.007 0.276 -0.283 0.000 3.938 0.068
C5G #26 C6 #8 3.083 0.573 1.237 -0.663 0.000 3.938 0.068
C5G #26 H31 #10 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
C5G #26 H51 #14 2.874 0.172 0.414 -0.242 0.000 3.599 0.028
C5G #26 H61 #17 2.819 0.236 0.510 -0.274 0.000 3.599 0.028
C5G #26 H62 #18 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028
C5G #26 C8G #23 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068
H81G #27 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061
H81G #27 C8 #9 2.627 0.615 1.045 -0.430 0.000 3.599 0.028
H81G #27 H81 #19 2.403 0.105 0.275 -0.171 0.000 2.970 0.022
H81G #27 H83 #21 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H82G #28 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037
H82G #28 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061
H82G #28 C8 #9 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H82G #28 C2G #22 3.061 0.043 0.204 -0.161 0.000 3.599 0.028
H82G #28 C4G #25 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028
H82G #28 C5G #26 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H83G #29 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037
H83G #29 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061
H83G #29 C8 #9 2.653 0.546 0.950 -0.404 0.000 3.599 0.028
H83G #29 H81 #19 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H83G #29 H83 #21 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H41G #30 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037
H41G #30 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061
H41G #30 C2 #4 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028
H41G #30 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028
H41G #30 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028
H41G #30 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022
H41G #30 C5G #26 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H42G #31 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037
H42G #31 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061
H42G #31 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028
H42G #31 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028
H42G #31 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H42G #31 H62 #18 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022
H42G #31 C5G #26 2.690 0.458 0.827 -0.370 0.000 3.599 0.028
H43G #32 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037
H43G #32 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061
H43G #32 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028
H43G #32 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H43G #32 C8G #23 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028
H43G #32 C5G #26 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H43G #32 H82G #28 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022
H51G #33 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061
H51G #33 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028
H51G #33 C2 #4 3.109 0.024 0.170 -0.145 0.000 3.599 0.028
H51G #33 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H51G #33 C5 #7 2.874 0.172 0.414 -0.242 0.000 3.599 0.028
H51G #33 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H51G #33 H51 #14 2.011 1.080 1.614 -0.534 0.000 2.970 0.022
H51G #33 H61 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H51G #33 C8G #23 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028
H51G #33 C4G #25 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028
H52G #34 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061
H52G #34 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028
H52G #34 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028
H52G #34 C8G #23 3.089 0.031 0.183 -0.152 0.000 3.599 0.028
H52G #34 C4G #25 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H52G #34 H82G #28 2.254 0.286 0.544 -0.257 0.000 2.970 0.022
H52G #34 H42G #31 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H52G #34 H43G #32 2.529 0.032 0.154 -0.123 0.000 2.970 0.022
H53G #35 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061
H53G #35 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H53G #35 C6 #8 2.876 0.171 0.411 -0.241 0.000 3.599 0.028
H53G #35 H61 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H53G #35 H62 #18 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022
H53G #35 C4G #25 2.760 0.323 0.637 -0.314 0.000 3.599 0.028
H53G #35 H42G #31 2.506 0.041 0.172 -0.130 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU 981051409
New Structure Name/Conformational Index: DADDAN
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 5
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O10 #1 OC=O O11 #2 O=CO O14 #3 O=CO O15 #4 OC=O
N4 #5 NR C1 #6 C=C C2 #7 C=C C3 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 CR C11 #14 COO C12 #15 CR C13 #16 CR
C14 #17 COO H2 #18 HC H7 #19 HC H8 #20 HC
H31 #21 HC H32 #22 HC H51 #23 HC H52 #24 HC
H61 #25 HC H62 #26 HC H91 #27 HC H92 #28 HC
H121 #29 HC H122 #30 HC H131 #31 HC H132 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O10 #1 6 O11 #2 7 O14 #3 7 O15 #4 6
N4 #5 8 C1 #6 2 C2 #7 2 C3 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 1 C11 #14 3 C12 #15 1 C13 #16 1
C14 #17 3 H2 #18 5 H7 #19 5 H8 #20 5
H31 #21 5 H32 #22 5 H51 #23 5 H52 #24 5
H61 #25 5 H62 #26 5 H91 #27 5 H92 #28 5
H121 #29 5 H122 #30 5 H131 #31 5 H132 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O10 #1 0.000 O11 #2 0.000 O14 #3 0.000 O15 #4 0.000
N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
C14 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000
H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000
H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000
H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O10 #1 -0.430 O11 #2 -0.570 O14 #3 -0.570 O15 #4 -0.430
N4 #5 -0.810 C1 #6 -0.276 C2 #7 -0.288 C3 #8 0.408
C5 #9 0.270 C6 #10 0.000 C7 #11 0.280 C8 #12 0.408
C9 #13 0.418 C11 #14 0.659 C12 #15 0.061 C13 #16 0.061
C14 #17 0.659 H2 #18 0.150 H7 #19 0.000 H8 #20 0.000
H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000
H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000
H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -14.11975
Bond Stretching 2.22063
Angle Bending 15.67176
Out-of-Plane Bending 0.25555
Stretch-Bend -0.35648
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -1.43097
Total Torsion -1.43097
Nonbonded
vdW Repulsion 54.44889
vdW Attraction -35.47584
Net vdW 18.97305
Electrostatic -49.45328
RMS gradient = 2.61E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O10 #1 C9 #13 6 1 0 1.431 1.418 0.013 0.056 5.047
O10 #1 C11 #14 6 3 0 1.361 1.355 0.006 0.017 5.801
O11 #2 C11 #14 7 3 0 1.222 1.222 0.000 0.000 12.950
O14 #3 C14 #17 7 3 0 1.222 1.222 0.000 0.000 12.950
O15 #4 C7 #11 6 1 0 1.441 1.418 0.023 0.179 5.047
O15 #4 C14 #17 6 3 0 1.357 1.355 0.002 0.003 5.801
N4 #5 C3 #8 8 1 0 1.475 1.451 0.024 0.199 5.084
N4 #5 C5 #9 8 1 0 1.469 1.451 0.018 0.110 5.084
N4 #5 C8 #12 8 1 0 1.499 1.451 0.048 0.766 5.084
C1 #6 C2 #7 2 2 0 1.338 1.333 0.005 0.016 9.505
C1 #6 C8 #12 2 1 0 1.498 1.482 0.016 0.078 4.539
C1 #6 C9 #13 2 1 0 1.493 1.482 0.011 0.040 4.539
C2 #7 C3 #8 2 1 0 1.489 1.482 0.007 0.016 4.539
C2 #7 H2 #18 2 5 0 1.081 1.083 -0.002 0.002 5.170
C3 #8 H31 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C3 #8 H32 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 C6 #10 1 1 0 1.520 1.508 0.012 0.042 4.258
C5 #9 H51 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H52 #24 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #10 C7 #11 1 1 0 1.519 1.508 0.011 0.039 4.258
C6 #10 H61 #25 1 5 0 1.097 1.093 0.004 0.004 4.766
C6 #10 H62 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 C8 #12 1 1 0 1.546 1.508 0.038 0.411 4.258
C7 #11 H7 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #12 H8 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C9 #13 H91 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #13 H92 #28 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #14 C12 #15 3 1 0 1.510 1.492 0.018 0.091 4.190
C12 #15 C13 #16 1 1 0 1.521 1.508 0.013 0.050 4.258
C12 #15 H121 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #15 H122 #30 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #16 C14 #17 1 3 0 1.507 1.492 0.015 0.063 4.190
C13 #16 H131 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C13 #16 H132 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.2206
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C9 O10 #1 C11 1 6 3 0 116.065 108.055 8.010 1.226 0.923
C7 O15 #4 C14 1 6 3 0 116.300 108.055 8.245 1.296 0.923
C3 N4 #5 C5 1 8 1 0 112.578 107.018 5.560 0.710 1.090
C3 N4 #5 C8 1 8 1 0 107.231 107.018 0.213 0.001 1.090
C5 N4 #5 C8 1 8 1 0 107.018 107.018 0.000 0.000 1.090
C2 C1 #6 C8 2 2 1 0 109.933 122.141 -12.208 2.383 0.672
C2 C1 #6 C9 2 2 1 0 126.651 122.141 4.510 0.290 0.672
C8 C1 #6 C9 1 2 1 0 123.312 118.043 5.269 0.441 0.752
C1 C2 #7 C3 2 2 1 0 111.497 122.141 -10.644 1.793 0.672
C1 C2 #7 H2 2 2 5 0 125.284 121.004 4.280 0.208 0.535
C3 C2 #7 H2 1 2 5 0 123.202 120.108 3.094 0.092 0.446
N4 C3 #8 C2 8 1 2 0 105.767 111.553 -5.786 0.675 0.884
N4 C3 #8 H31 8 1 5 0 113.637 110.297 3.340 0.156 0.653
N4 C3 #8 H32 8 1 5 0 109.189 110.297 -1.108 0.018 0.653
C2 C3 #8 H31 2 1 5 0 110.433 110.292 0.141 0.000 0.632
C2 C3 #8 H32 2 1 5 0 109.850 110.292 -0.442 0.003 0.632
H31 C3 #8 H32 5 1 5 0 107.933 108.836 -0.903 0.009 0.516
N4 C5 #9 C6 8 1 1 0 104.096 108.290 -4.194 0.308 0.777
N4 C5 #9 H51 8 1 5 0 111.138 110.297 0.841 0.010 0.653
N4 C5 #9 H52 8 1 5 0 112.538 110.297 2.241 0.071 0.653
C6 C5 #9 H51 1 1 5 0 111.717 110.549 1.168 0.019 0.636
C6 C5 #9 H52 1 1 5 0 109.088 110.549 -1.461 0.030 0.636
H51 C5 #9 H52 5 1 5 0 108.257 108.836 -0.579 0.004 0.516
C5 C6 #10 C7 1 1 1 0 102.025 109.608 -7.583 1.129 0.851
C5 C6 #10 H61 1 1 5 0 110.408 110.549 -0.141 0.000 0.636
C5 C6 #10 H62 1 1 5 0 111.453 110.549 0.904 0.011 0.636
C7 C6 #10 H61 1 1 5 0 110.618 110.549 0.069 0.000 0.636
C7 C6 #10 H62 1 1 5 0 113.048 110.549 2.499 0.086 0.636
H61 C6 #10 H62 5 1 5 0 109.144 108.836 0.308 0.001 0.516
O15 C7 #11 C6 6 1 1 0 108.437 108.133 0.304 0.002 0.992
O15 C7 #11 C8 6 1 1 0 110.767 108.133 2.634 0.148 0.992
O15 C7 #11 H7 6 1 5 0 111.876 108.577 3.299 0.182 0.781
C6 C7 #11 C8 1 1 1 0 102.887 109.608 -6.721 0.882 0.851
C6 C7 #11 H7 1 1 5 0 111.965 110.549 1.416 0.028 0.636
C8 C7 #11 H7 1 1 5 0 110.548 110.549 -0.001 0.000 0.636
N4 C8 #12 C1 8 1 2 0 105.568 111.553 -5.985 0.723 0.884
N4 C8 #12 C7 8 1 1 0 106.055 108.290 -2.235 0.086 0.777
N4 C8 #12 H8 8 1 5 0 106.471 110.297 -3.826 0.215 0.653
C1 C8 #12 C7 2 1 1 0 119.251 109.445 9.806 1.445 0.736
C1 C8 #12 H8 2 1 5 0 109.645 110.292 -0.647 0.006 0.632
C7 C8 #12 H8 1 1 5 0 109.043 110.549 -1.506 0.032 0.636
O10 C9 #13 C1 6 1 2 0 110.638 108.699 1.939 0.087 1.074
O10 C9 #13 H91 6 1 5 0 111.246 108.577 2.669 0.120 0.781
O10 C9 #13 H92 6 1 5 0 107.066 108.577 -1.511 0.039 0.781
C1 C9 #13 H91 2 1 5 0 112.173 110.292 1.881 0.048 0.632
C1 C9 #13 H92 2 1 5 0 109.144 110.292 -1.148 0.018 0.632
H91 C9 #13 H92 5 1 5 0 106.331 108.836 -2.505 0.072 0.516
O10 C11 #14 O11 6 3 7 0 126.128 124.425 1.703 0.073 1.155
O10 C11 #14 C12 6 3 1 0 109.847 109.716 0.131 0.000 1.043
O11 C11 #14 C12 7 3 1 0 123.964 124.410 -0.446 0.004 0.938
C11 C12 #15 C13 3 1 1 0 110.639 107.517 3.122 0.162 0.777
C11 C12 #15 H121 3 1 5 0 107.829 108.385 -0.556 0.004 0.650
C11 C12 #15 H122 3 1 5 0 109.188 108.385 0.803 0.009 0.650
C13 C12 #15 H121 1 1 5 0 110.344 110.549 -0.205 0.001 0.636
C13 C12 #15 H122 1 1 5 0 112.002 110.549 1.453 0.029 0.636
H121 C12 #15 H122 5 1 5 0 106.676 108.836 -2.160 0.054 0.516
C12 C13 #16 C14 1 1 3 0 109.693 107.517 2.176 0.079 0.777
C12 C13 #16 H131 1 1 5 0 111.940 110.549 1.391 0.027 0.636
C12 C13 #16 H132 1 1 5 0 110.694 110.549 0.145 0.000 0.636
C14 C13 #16 H131 3 1 5 0 109.548 108.385 1.163 0.019 0.650
C14 C13 #16 H132 3 1 5 0 107.975 108.385 -0.410 0.002 0.650
H131 C13 #16 H132 5 1 5 0 106.877 108.836 -1.959 0.044 0.516
O14 C14 #17 O15 7 3 6 0 125.937 124.425 1.512 0.057 1.155
O14 C14 #17 C13 7 3 1 0 124.297 124.410 -0.113 0.000 0.938
O15 C14 #17 C13 6 3 1 0 109.572 109.716 -0.144 0.000 1.043
TOTAL ANGLE STRAIN ENERGY = 15.6718
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C9 O10 #1 C11 1 6 3 0 116.065 8.010 0.013 -0.039 -0.153
C11 O10 #1 C9 3 6 1 0 116.065 8.010 0.006 0.032 0.252
C7 O15 #4 C14 1 6 3 0 116.300 8.245 0.023 -0.072 -0.153
C14 O15 #4 C7 3 6 1 0 116.300 8.245 0.002 0.013 0.252
C3 N4 #5 C5 1 8 1 0 112.578 5.560 0.024 0.104 0.312
C5 N4 #5 C3 1 8 1 0 112.578 5.560 0.018 0.077 0.312
C3 N4 #5 C8 1 8 1 0 107.231 0.213 0.024 0.004 0.312
C8 N4 #5 C3 1 8 1 0 107.231 0.213 0.048 0.008 0.312
C5 N4 #5 C8 1 8 1 0 107.018 0.000 0.018 0.000 0.312
C8 N4 #5 C5 1 8 1 0 107.018 0.000 0.048 0.000 0.312
C2 C1 #6 C8 2 2 1 0 109.933 -12.208 0.005 -0.031 0.207
C8 C1 #6 C2 1 2 2 0 109.933 -12.208 0.016 -0.097 0.203
C2 C1 #6 C9 2 2 1 0 126.651 4.510 0.005 0.011 0.207
C9 C1 #6 C2 1 2 2 0 126.651 4.510 0.011 0.026 0.203
C8 C1 #6 C9 1 2 1 0 123.312 5.269 0.016 0.052 0.250
C9 C1 #6 C8 1 2 1 0 123.312 5.269 0.011 0.037 0.250
C1 C2 #7 C3 2 2 1 0 111.497 -10.644 0.005 -0.027 0.207
C3 C2 #7 C1 1 2 2 0 111.497 -10.644 0.007 -0.038 0.203
C1 C2 #7 H2 2 2 5 0 125.284 4.280 0.005 0.011 0.207
H2 C2 #7 C1 5 2 2 0 125.284 4.280 -0.002 -0.004 0.157
C3 C2 #7 H2 1 2 5 0 123.202 3.094 0.007 0.012 0.215
H2 C2 #7 C3 5 2 1 0 123.202 3.094 -0.002 -0.002 0.128
N4 C3 #8 C2 8 1 2 0 105.767 -5.786 0.024 -0.126 0.363
C2 C3 #8 N4 2 1 8 0 105.767 -5.786 0.007 -0.022 0.214
N4 C3 #8 H31 8 1 5 0 113.637 3.340 0.024 0.072 0.358
H31 C3 #8 N4 5 1 8 0 113.637 3.340 0.003 0.001 0.027
N4 C3 #8 H32 8 1 5 0 109.189 -1.108 0.024 -0.024 0.358
H32 C3 #8 N4 5 1 8 0 109.189 -1.108 0.002 0.000 0.027
C2 C3 #8 H31 2 1 5 0 110.433 0.141 0.007 0.001 0.234
H31 C3 #8 C2 5 1 2 0 110.433 0.141 0.003 0.000 0.088
C2 C3 #8 H32 2 1 5 0 109.850 -0.442 0.007 -0.002 0.234
H32 C3 #8 C2 5 1 2 0 109.850 -0.442 0.002 0.000 0.088
H31 C3 #8 H32 5 1 5 0 107.933 -0.903 0.003 -0.001 0.115
H32 C3 #8 H31 5 1 5 0 107.933 -0.903 0.002 -0.001 0.115
N4 C5 #9 C6 8 1 1 0 104.096 -4.194 0.018 -0.052 0.282
C6 C5 #9 N4 1 1 8 0 104.096 -4.194 0.012 -0.017 0.136
N4 C5 #9 H51 8 1 5 0 111.138 0.841 0.018 0.013 0.358
H51 C5 #9 N4 5 1 8 0 111.138 0.841 0.001 0.000 0.027
N4 C5 #9 H52 8 1 5 0 112.538 2.241 0.018 0.036 0.358
H52 C5 #9 N4 5 1 8 0 112.538 2.241 0.005 0.001 0.027
C6 C5 #9 H51 1 1 5 0 111.717 1.168 0.012 0.008 0.227
H51 C5 #9 C6 5 1 1 0 111.717 1.168 0.001 0.000 0.070
C6 C5 #9 H52 1 1 5 0 109.088 -1.461 0.012 -0.010 0.227
H52 C5 #9 C6 5 1 1 0 109.088 -1.461 0.005 -0.001 0.070
H51 C5 #9 H52 5 1 5 0 108.257 -0.579 0.001 0.000 0.115
H52 C5 #9 H51 5 1 5 0 108.257 -0.579 0.005 -0.001 0.115
C5 C6 #10 C7 1 1 1 0 102.025 -7.583 0.012 -0.046 0.206
C7 C6 #10 C5 1 1 1 0 102.025 -7.583 0.011 -0.045 0.206
C5 C6 #10 H61 1 1 5 0 110.408 -0.141 0.012 -0.001 0.227
H61 C6 #10 C5 5 1 1 0 110.408 -0.141 0.004 0.000 0.070
C5 C6 #10 H62 1 1 5 0 111.453 0.904 0.012 0.006 0.227
H62 C6 #10 C5 5 1 1 0 111.453 0.904 0.001 0.000 0.070
C7 C6 #10 H61 1 1 5 0 110.618 0.069 0.011 0.000 0.227
H61 C6 #10 C7 5 1 1 0 110.618 0.069 0.004 0.000 0.070
C7 C6 #10 H62 1 1 5 0 113.048 2.499 0.011 0.016 0.227
H62 C6 #10 C7 5 1 1 0 113.048 2.499 0.001 0.001 0.070
H61 C6 #10 H62 5 1 5 0 109.144 0.308 0.004 0.000 0.115
H62 C6 #10 H61 5 1 5 0 109.144 0.308 0.001 0.000 0.115
O15 C7 #11 C6 6 1 1 0 108.437 0.304 0.023 0.007 0.417
C6 C7 #11 O15 1 1 6 0 108.437 0.304 0.011 0.001 0.173
O15 C7 #11 C8 6 1 1 0 110.767 2.634 0.023 0.063 0.417
C8 C7 #11 O15 1 1 6 0 110.767 2.634 0.038 0.044 0.173
O15 C7 #11 H7 6 1 5 0 111.876 3.299 0.023 0.082 0.436
H7 C7 #11 O15 5 1 6 0 111.876 3.299 0.003 0.000 0.013
C6 C7 #11 C8 1 1 1 0 102.887 -6.721 0.011 -0.039 0.206
C8 C7 #11 C6 1 1 1 0 102.887 -6.721 0.038 -0.132 0.206
C6 C7 #11 H7 1 1 5 0 111.965 1.416 0.011 0.009 0.227
H7 C7 #11 C6 5 1 1 0 111.965 1.416 0.003 0.001 0.070
C8 C7 #11 H7 1 1 5 0 110.548 -0.001 0.038 0.000 0.227
H7 C7 #11 C8 5 1 1 0 110.548 -0.001 0.003 0.000 0.070
N4 C8 #12 C1 8 1 2 0 105.568 -5.985 0.048 -0.262 0.363
C1 C8 #12 N4 2 1 8 0 105.568 -5.985 0.016 -0.050 0.214
N4 C8 #12 C7 8 1 1 0 106.055 -2.235 0.048 -0.076 0.282
C7 C8 #12 N4 1 1 8 0 106.055 -2.235 0.038 -0.029 0.136
N4 C8 #12 H8 8 1 5 0 106.471 -3.826 0.048 -0.165 0.358
H8 C8 #12 N4 5 1 8 0 106.471 -3.826 0.005 -0.001 0.027
C1 C8 #12 C7 2 1 1 0 119.251 9.806 0.016 0.076 0.197
C7 C8 #12 C1 1 1 2 0 119.251 9.806 0.038 0.127 0.136
C1 C8 #12 H8 2 1 5 0 109.645 -0.647 0.016 -0.006 0.234
H8 C8 #12 C1 5 1 2 0 109.645 -0.647 0.005 -0.001 0.088
C7 C8 #12 H8 1 1 5 0 109.043 -1.506 0.038 -0.033 0.227
H8 C8 #12 C7 5 1 1 0 109.043 -1.506 0.005 -0.001 0.070
O10 C9 #13 C1 6 1 2 0 110.638 1.939 0.013 0.024 0.387
C1 C9 #13 O10 2 1 6 0 110.638 1.939 0.011 0.010 0.183
O10 C9 #13 H91 6 1 5 0 111.246 2.669 0.013 0.037 0.436
H91 C9 #13 O10 5 1 6 0 111.246 2.669 0.004 0.000 0.013
O10 C9 #13 H92 6 1 5 0 107.066 -1.511 0.013 -0.021 0.436
H92 C9 #13 O10 5 1 6 0 107.066 -1.511 0.003 0.000 0.013
C1 C9 #13 H91 2 1 5 0 112.173 1.881 0.011 0.012 0.234
H91 C9 #13 C1 5 1 2 0 112.173 1.881 0.004 0.002 0.088
C1 C9 #13 H92 2 1 5 0 109.144 -1.148 0.011 -0.008 0.234
H92 C9 #13 C1 5 1 2 0 109.144 -1.148 0.003 -0.001 0.088
H91 C9 #13 H92 5 1 5 0 106.331 -2.505 0.004 -0.003 0.115
H92 C9 #13 H91 5 1 5 0 106.331 -2.505 0.003 -0.002 0.115
O10 C11 #14 O11 6 3 7 0 126.128 1.703 0.006 0.013 0.494
O11 C11 #14 O10 7 3 6 0 126.128 1.703 0.000 0.001 0.578
O10 C11 #14 C12 6 3 1 0 109.847 0.131 0.006 0.002 0.732
C12 C11 #14 O10 1 3 6 0 109.847 0.131 0.018 0.002 0.338
O11 C11 #14 C12 7 3 1 0 123.964 -0.446 0.000 0.000 0.856
C12 C11 #14 O11 1 3 7 0 123.964 -0.446 0.018 -0.003 0.154
C11 C12 #15 C13 3 1 1 0 110.639 3.122 0.018 0.013 0.092
C13 C12 #15 C11 1 1 3 0 110.639 3.122 0.013 0.021 0.211
C11 C12 #15 H121 3 1 5 0 107.829 -0.556 0.018 -0.004 0.157
H121 C12 #15 C11 5 1 3 0 107.829 -0.556 0.003 0.000 0.115
C11 C12 #15 H122 3 1 5 0 109.188 0.803 0.018 0.006 0.157
H122 C12 #15 C11 5 1 3 0 109.188 0.803 0.003 0.001 0.115
C13 C12 #15 H121 1 1 5 0 110.344 -0.205 0.013 -0.002 0.227
H121 C12 #15 C13 5 1 1 0 110.344 -0.205 0.003 0.000 0.070
C13 C12 #15 H122 1 1 5 0 112.002 1.453 0.013 0.011 0.227
H122 C12 #15 C13 5 1 1 0 112.002 1.453 0.003 0.001 0.070
H121 C12 #15 H122 5 1 5 0 106.676 -2.160 0.003 -0.002 0.115
H122 C12 #15 H121 5 1 5 0 106.676 -2.160 0.003 -0.002 0.115
C12 C13 #16 C14 1 1 3 0 109.693 2.176 0.013 0.015 0.211
C14 C13 #16 C12 3 1 1 0 109.693 2.176 0.015 0.007 0.092
C12 C13 #16 H131 1 1 5 0 111.940 1.391 0.013 0.010 0.227
H131 C13 #16 C12 5 1 1 0 111.940 1.391 0.003 0.001 0.070
C12 C13 #16 H132 1 1 5 0 110.694 0.145 0.013 0.001 0.227
H132 C13 #16 C12 5 1 1 0 110.694 0.145 0.003 0.000 0.070
C14 C13 #16 H131 3 1 5 0 109.548 1.163 0.015 0.007 0.157
H131 C13 #16 C14 5 1 3 0 109.548 1.163 0.003 0.001 0.115
C14 C13 #16 H132 3 1 5 0 107.975 -0.410 0.015 -0.002 0.157
H132 C13 #16 C14 5 1 3 0 107.975 -0.410 0.003 0.000 0.115
H131 C13 #16 H132 5 1 5 0 106.877 -1.959 0.003 -0.002 0.115
H132 C13 #16 H131 5 1 5 0 106.877 -1.959 0.003 -0.001 0.115
O14 C14 #17 O15 7 3 6 0 125.937 1.512 0.000 0.000 0.578
O15 C14 #17 O14 6 3 7 0 125.937 1.512 0.002 0.005 0.494
O14 C14 #17 C13 7 3 1 0 124.297 -0.113 0.000 0.000 0.856
C13 C14 #17 O14 1 3 7 0 124.297 -0.113 0.015 -0.001 0.154
O15 C14 #17 C13 6 3 1 0 109.572 -0.144 0.002 -0.001 0.732
C13 C14 #17 O15 1 3 6 0 109.572 -0.144 0.015 -0.002 0.338
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3565
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N4 C5 C8 #12 1 8 1 1 -57.959 0.000 0.000
C3 N4 C8 C5 #9 1 8 1 1 55.032 0.000 0.000
C5 N4 C8 C3 #8 1 8 1 1 -54.939 0.000 0.000
C2 C1 C8 C9 #13 2 2 1 1 2.913 0.006 0.030
C2 C1 C9 C8 #12 2 2 1 1 -3.414 0.008 0.030
C8 C1 C9 C2 #7 1 2 1 2 3.277 0.007 0.030
C1 C2 C3 H2 #18 2 2 1 5 -1.188 0.000 0.013
C1 C2 H2 C3 #8 2 2 5 1 1.354 0.001 0.013
C3 C2 H2 C1 #6 1 2 5 2 -1.321 0.000 0.013
O10 C11 O11 C12 #15 6 3 7 1 2.590 0.021 0.141
O10 C11 C12 O11 #2 6 3 1 7 -2.223 0.015 0.141
O11 C11 C12 O10 #1 7 3 1 6 2.522 0.020 0.141
O14 C14 O15 C13 #16 7 3 6 1 -4.622 0.066 0.141
O14 C14 C13 O15 #4 7 3 1 6 4.529 0.063 0.141
O15 C14 C13 O14 #3 6 3 1 7 -3.970 0.049 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2555
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O10 C9 #13 C1 #6 C2 6 1 2 2 0 -122.707 -0.654 0.425 0.168 -0.875
O10 C9 #13 C1 #6 C8 6 1 2 1 0 61.378 -0.345 -0.467 0.000 0.490
O10 C11 #14 C12 #15 C13 6 3 1 1 0 85.445 -0.317 -0.117 -0.333 0.202
O10 C11 #14 C12 #15 H121 6 3 1 5 0 -153.800 0.011 0.000 -0.624 0.330
O10 C11 #14 C12 #15 H122 6 3 1 5 0 -38.263 -0.143 0.000 -0.624 0.330
O11 C11 #14 O10 #1 C9 7 3 6 1 0 6.990 -0.118 0.682 7.184 -0.935
O11 C11 #14 C12 #15 C13 7 3 1 1 0 -91.874 0.716 0.825 0.139 0.325
O11 C11 #14 C12 #15 H121 7 3 1 5 0 28.881 0.453 0.659 -1.407 0.308
O11 C11 #14 C12 #15 H122 7 3 1 5 0 144.418 -0.216 0.659 -1.407 0.308
O14 C14 #17 O15 #4 C7 7 3 6 1 0 13.981 0.276 0.682 7.184 -0.935
O14 C14 #17 C13 #16 C12 7 3 1 1 0 -85.744 0.708 0.825 0.139 0.325
O14 C14 #17 C13 #16 H131 7 3 1 5 0 151.012 -0.143 0.659 -1.407 0.308
O14 C14 #17 C13 #16 H132 7 3 1 5 0 34.967 0.252 0.659 -1.407 0.308
O15 C7 #11 C6 #10 C5 6 1 1 1 0 -79.654 1.410 -0.688 1.757 0.477
O15 C7 #11 C6 #10 H61 6 1 1 5 0 162.891 0.131 -0.654 1.072 0.279
O15 C7 #11 C6 #10 H62 6 1 1 5 0 40.149 -0.062 -0.654 1.072 0.279
O15 C7 #11 C8 #12 N4 6 1 1 8 0 95.421 0.192 0.000 0.000 0.300
O15 C7 #11 C8 #12 C1 6 1 1 2 0 -23.346 0.201 0.000 0.000 0.300
O15 C7 #11 C8 #12 H8 6 1 1 5 0 -150.283 0.358 -0.654 1.072 0.279
O15 C14 #17 C13 #16 C12 6 3 1 1 0 89.448 -0.294 -0.117 -0.333 0.202
O15 C14 #17 C13 #16 H131 6 3 1 5 0 -33.796 -0.061 0.000 -0.624 0.330
O15 C14 #17 C13 #16 H132 6 3 1 5 0 -149.841 0.009 0.000 -0.624 0.330
N4 C3 #8 C2 #7 C1 8 1 2 2 5 0.079 -0.650 0.000 0.000 -0.650
N4 C3 #8 C2 #7 H2 8 1 2 5 0 -178.501 0.001 0.000 0.204 0.464
N4 C5 #9 C6 #10 C7 8 1 1 1 5 -42.286 -0.007 0.000 -0.158 0.323
N4 C5 #9 C6 #10 H61 8 1 1 5 0 75.320 -1.571 -0.744 -1.235 0.337
N4 C5 #9 C6 #10 H62 8 1 1 5 0 -163.203 -0.058 -0.744 -1.235 0.337
N4 C8 #12 C1 #6 C2 8 1 2 2 5 -0.613 -0.650 0.000 0.000 -0.650
N4 C8 #12 C1 #6 C9 8 1 2 1 0 175.900 0.008 -0.504 0.371 0.557
N4 C8 #12 C7 #11 C6 8 1 1 1 5 -20.284 0.221 0.000 -0.158 0.323
N4 C8 #12 C7 #11 H7 8 1 1 5 0 -139.989 -0.345 -0.744 -1.235 0.337
C1 C2 #7 C3 #8 H31 2 2 1 5 0 -123.272 -0.705 0.501 -0.410 -0.535
C1 C2 #7 C3 #8 H32 2 2 1 5 0 117.792 -0.720 0.501 -0.410 -0.535
C1 C8 #12 N4 #5 C3 2 1 8 1 5 0.643 0.297 0.000 0.000 0.297
C1 C8 #12 N4 #5 C5 2 1 8 1 0 121.661 0.282 0.000 -0.300 0.500
C1 C8 #12 C7 #11 C6 2 1 1 1 0 -139.051 0.602 -0.295 0.438 0.584
C1 C8 #12 C7 #11 H7 2 1 1 5 0 101.244 -0.154 0.321 -0.411 0.144
C1 C9 #13 O10 #1 C11 2 1 6 3 0 88.777 0.094 0.000 0.000 0.200
C2 C1 #6 C8 #12 C7 2 2 1 1 0 118.404 -0.546 -0.494 0.274 -0.630
C2 C1 #6 C8 #12 H8 2 2 1 5 0 -114.942 -0.718 0.501 -0.410 -0.535
C2 C1 #6 C9 #13 H91 2 2 1 5 0 2.157 -0.033 0.501 -0.410 -0.535
C2 C1 #6 C9 #13 H92 2 2 1 5 0 119.731 -0.718 0.501 -0.410 -0.535
C2 C3 #8 N4 #5 C5 2 1 8 1 0 -117.897 0.264 0.000 -0.300 0.500
C2 C3 #8 N4 #5 C8 2 1 8 1 5 -0.457 0.297 0.000 0.000 0.297
C3 N4 #5 C5 #9 C6 1 8 1 1 0 147.344 0.349 -0.439 0.786 0.272
C3 N4 #5 C5 #9 H51 1 8 1 5 0 -92.250 0.118 0.393 -0.385 0.562
C3 N4 #5 C5 #9 H52 1 8 1 5 0 29.358 0.566 0.393 -0.385 0.562
C3 N4 #5 C8 #12 C7 1 8 1 1 0 -126.802 0.679 -0.439 0.786 0.272
C3 N4 #5 C8 #12 H8 1 8 1 5 0 117.149 0.361 0.393 -0.385 0.562
C3 C2 #7 C1 #6 C8 1 2 2 1 5 0.340 0.000 0.000 12.000 0.000
C3 C2 #7 C1 #6 C9 1 2 2 1 0 -176.029 0.057 -0.403 12.000 0.000
C5 N4 #5 C3 #8 H31 1 8 1 5 0 3.405 0.949 0.393 -0.385 0.562
C5 N4 #5 C3 #8 H32 1 8 1 5 0 123.948 0.378 0.393 -0.385 0.562
C5 N4 #5 C8 #12 C7 1 8 1 1 5 -5.784 0.754 0.115 -0.390 0.658
C5 N4 #5 C8 #12 H8 1 8 1 5 0 -121.832 0.376 0.393 -0.385 0.562
C5 C6 #10 C7 #11 C8 1 1 1 1 5 37.713 0.266 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H7 1 1 1 5 0 156.432 0.014 0.639 -0.630 0.264
C6 C5 #9 N4 #5 C8 1 1 8 1 5 29.779 0.344 0.115 -0.390 0.658
C6 C7 #11 O15 #4 C14 1 1 6 3 0 -106.596 0.087 -0.547 0.000 0.320
C6 C7 #11 C8 #12 H8 1 1 1 5 0 94.012 -0.170 0.639 -0.630 0.264
C7 O15 #4 C14 #17 C13 1 6 3 1 0 -161.114 0.623 -1.244 5.482 0.365
C7 C6 #10 C5 #9 H51 1 1 1 5 0 -162.302 0.010 0.639 -0.630 0.264
C7 C6 #10 C5 #9 H52 1 1 1 5 0 78.050 -0.163 0.639 -0.630 0.264
C7 C8 #12 C1 #6 C9 1 1 2 1 0 -65.082 0.546 0.419 0.296 0.282
C8 N4 #5 C3 #8 H31 1 8 1 5 0 120.844 0.374 0.393 -0.385 0.562
C8 N4 #5 C3 #8 H32 1 8 1 5 0 -118.612 0.367 0.393 -0.385 0.562
C8 N4 #5 C5 #9 H51 1 8 1 5 0 150.185 0.209 0.393 -0.385 0.562
C8 N4 #5 C5 #9 H52 1 8 1 5 0 -88.207 0.073 0.393 -0.385 0.562
C8 C1 #6 C2 #7 H2 1 2 2 5 0 178.884 0.005 0.000 12.000 0.000
C8 C1 #6 C9 #13 H91 1 2 1 5 0 -173.758 0.004 0.000 -0.184 0.220
C8 C1 #6 C9 #13 H92 1 2 1 5 0 -56.183 -0.125 0.000 -0.184 0.220
C8 C7 #11 O15 #4 C14 1 1 6 3 0 141.204 0.171 -0.547 0.000 0.320
C8 C7 #11 C6 #10 H61 1 1 1 5 0 -79.743 -0.169 0.639 -0.630 0.264
C8 C7 #11 C6 #10 H62 1 1 1 5 0 157.515 0.014 0.639 -0.630 0.264
C9 O10 #1 C11 #14 C12 1 6 3 1 0 -170.257 0.171 -1.244 5.482 0.365
C9 C1 #6 C2 #7 H2 1 2 2 5 0 2.515 0.023 0.000 12.000 0.000
C9 C1 #6 C8 #12 H8 1 2 1 5 0 61.572 -0.142 0.000 -0.184 0.220
C11 O10 #1 C9 #13 H91 3 6 1 5 0 -36.612 0.415 0.572 0.000 -0.304
C11 O10 #1 C9 #13 H92 3 6 1 5 0 -152.394 -0.100 0.572 0.000 -0.304
C11 C12 #15 C13 #16 C14 3 1 1 3 0 -68.504 0.247 0.443 0.000 -1.140
C11 C12 #15 C13 #16 H131 3 1 1 5 0 53.320 -0.167 -0.256 0.058 0.000
C11 C12 #15 C13 #16 H132 3 1 1 5 0 172.445 0.000 -0.256 0.058 0.000
C14 O15 #4 C7 #11 H7 3 6 1 5 0 17.371 0.314 0.572 0.000 -0.304
C14 C13 #16 C12 #15 H121 3 1 1 5 0 172.248 0.000 -0.256 0.058 0.000
C14 C13 #16 C12 #15 H122 3 1 1 5 0 53.568 -0.166 -0.256 0.058 0.000
H2 C2 #7 C3 #8 H31 5 2 1 5 0 58.148 -0.564 -0.523 -0.228 0.208
H2 C2 #7 C3 #8 H32 5 2 1 5 0 -60.788 -0.563 -0.523 -0.228 0.208
H7 C7 #11 C6 #10 H61 5 1 1 5 0 38.977 -0.210 0.284 -1.386 0.314
H7 C7 #11 C6 #10 H62 5 1 1 5 0 -83.765 -1.106 0.284 -1.386 0.314
H7 C7 #11 C8 #12 H8 5 1 1 5 0 -25.693 0.202 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H61 5 1 1 5 0 -44.695 -0.395 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H62 5 1 1 5 0 76.781 -1.082 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H61 5 1 1 5 0 -164.343 -0.046 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H62 5 1 1 5 0 -42.866 -0.336 0.284 -1.386 0.314
H121 C12 #15 C13 #16 H131 5 1 1 5 0 -65.928 -0.948 0.284 -1.386 0.314
H121 C12 #15 C13 #16 H132 5 1 1 5 0 53.197 -0.652 0.284 -1.386 0.314
H122 C12 #15 C13 #16 H131 5 1 1 5 0 175.392 -0.004 0.284 -1.386 0.314
H122 C12 #15 C13 #16 H132 5 1 1 5 0 -65.483 -0.940 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.4310
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-30.480 18.973 54.449 -35.476 -49.453 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O14 #3 O10 #1 3.615 -0.074 0.055 -0.129 22.205 3.526 0.076
O15 #4 O10 #1 2.770 0.702 1.475 -0.773 21.771 3.558 0.076
O15 #4 O11 #2 3.743 -0.068 0.035 -0.103 21.456 3.526 0.076
N4 #5 O15 #4 3.219 0.144 0.567 -0.423 26.533 3.827 0.069
C1 #6 O11 #2 3.380 0.055 0.372 -0.317 15.253 3.916 0.061
C1 #6 O15 #4 2.840 1.574 2.607 -1.033 10.242 3.936 0.063
C2 #7 O10 #1 3.509 -0.004 0.261 -0.265 8.672 3.936 0.063
C2 #7 O11 #2 3.733 -0.055 0.112 -0.166 14.422 3.916 0.061
C2 #7 O15 #4 3.584 -0.029 0.202 -0.231 11.325 3.936 0.063
C3 #8 O15 #4 3.835 -0.067 0.055 -0.122 -15.004 3.771 0.068
C5 #9 O15 #4 2.932 0.636 1.330 -0.694 -9.695 3.771 0.068
C5 #9 C1 #6 3.408 0.161 0.587 -0.425 -5.375 4.075 0.067
C5 #9 C2 #7 3.418 0.150 0.568 -0.418 -5.589 4.075 0.067
C6 #10 O14 #3 3.535 -0.056 0.139 -0.195 0.000 3.747 0.067
C6 #10 C1 #6 3.698 -0.027 0.224 -0.251 0.000 4.075 0.067
C6 #10 C2 #7 4.210 -0.064 0.044 -0.107 0.000 4.075 0.067
C6 #10 C3 #8 3.632 -0.043 0.187 -0.230 0.000 3.938 0.068
C7 #11 O10 #1 3.167 0.147 0.569 -0.422 -12.426 3.771 0.068
C7 #11 O14 #3 2.744 1.404 2.403 -0.999 -14.229 3.747 0.067
C7 #11 C2 #7 3.515 0.062 0.410 -0.348 -5.638 4.075 0.067
C7 #11 C3 #8 3.505 -0.001 0.288 -0.290 8.007 3.938 0.068
C8 #12 O10 #1 3.115 0.218 0.687 -0.470 -13.811 3.771 0.068
C8 #12 O14 #3 4.140 -0.051 0.018 -0.069 -18.438 3.747 0.067
C9 #13 O11 #2 2.730 1.488 2.519 -1.031 -21.353 3.747 0.067
C9 #13 O15 #4 3.364 -0.005 0.281 -0.286 -17.491 3.771 0.068
C9 #13 N4 #5 3.826 -0.065 0.117 -0.182 -21.768 3.984 0.070
C9 #13 C3 #8 3.790 -0.064 0.110 -0.174 11.071 3.938 0.068
C9 #13 C7 #11 3.377 0.079 0.448 -0.369 8.510 3.938 0.068
C11 #14 O14 #3 3.909 -0.063 0.042 -0.105 -31.510 3.776 0.066
C11 #14 O15 #4 3.014 0.461 1.064 -0.603 -30.715 3.799 0.067
C11 #14 C1 #6 3.147 0.747 1.484 -0.738 -14.190 4.095 0.067
C11 #14 C2 #7 3.897 -0.060 0.125 -0.185 -15.980 4.095 0.067
C11 #14 C7 #11 3.911 -0.068 0.080 -0.147 15.468 3.961 0.068
C11 #14 C8 #12 4.017 -0.067 0.057 -0.124 21.964 3.961 0.068
C12 #15 O14 #3 3.192 0.097 0.475 -0.378 -2.671 3.747 0.067
C12 #15 O15 #4 3.126 0.202 0.661 -0.460 -2.057 3.771 0.068
C12 #15 C1 #6 4.326 -0.059 0.031 -0.090 -1.279 4.075 0.067
C12 #15 C7 #11 4.230 -0.058 0.027 -0.085 1.325 3.938 0.068
C12 #15 C9 #13 3.678 -0.052 0.160 -0.212 1.704 3.938 0.068
C13 #16 O10 #1 3.109 0.227 0.703 -0.476 -2.068 3.771 0.068
C13 #16 O11 #2 3.255 0.045 0.378 -0.333 -2.620 3.747 0.067
C13 #16 C1 #6 4.457 -0.053 0.021 -0.074 -1.242 4.075 0.067
C13 #16 C7 #11 3.661 -0.049 0.169 -0.218 1.146 3.938 0.068
C13 #16 C9 #13 4.303 -0.054 0.021 -0.076 1.946 3.938 0.068
C14 #17 O10 #1 2.960 0.610 1.287 -0.677 -31.257 3.799 0.067
C14 #17 O11 #2 3.972 -0.060 0.034 -0.094 -31.012 3.776 0.066
C14 #17 N4 #5 4.528 -0.048 0.014 -0.063 -38.720 4.006 0.070
C14 #17 C1 #6 3.914 -0.061 0.119 -0.180 -15.258 4.095 0.067
C14 #17 C5 #9 4.153 -0.063 0.037 -0.099 14.057 3.961 0.068
C14 #17 C6 #10 3.305 0.173 0.613 -0.440 0.000 3.961 0.068
C14 #17 C8 #12 3.609 -0.031 0.217 -0.249 18.311 3.961 0.068
C14 #17 C9 #13 4.009 -0.067 0.058 -0.125 22.547 3.961 0.068
C14 #17 C11 #14 3.016 0.931 1.753 -0.822 35.275 3.984 0.068
H2 #18 O11 #2 3.565 -0.030 0.012 -0.042 -7.853 3.280 0.036
H2 #18 N4 #5 3.400 -0.019 0.072 -0.091 -8.772 3.667 0.028
H2 #18 C8 #12 3.370 -0.022 0.064 -0.086 4.459 3.599 0.028
H2 #18 C9 #13 2.871 0.175 0.418 -0.243 5.348 3.599 0.028
H7 #19 O10 #1 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035
H7 #19 O14 #3 2.379 0.854 1.431 -0.577 0.000 3.280 0.036
H7 #19 N4 #5 3.300 -0.007 0.103 -0.110 0.000 3.667 0.028
H7 #19 C1 #6 3.221 0.040 0.182 -0.142 0.000 3.793 0.025
H7 #19 C5 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
H7 #19 C9 #13 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028
H7 #19 C13 #16 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H7 #19 C14 #17 2.481 1.257 1.899 -0.642 0.000 3.633 0.027
H8 #20 O10 #1 3.546 -0.031 0.015 -0.046 0.000 3.325 0.035
H8 #20 O15 #4 3.339 -0.035 0.033 -0.069 0.000 3.325 0.035
H8 #20 C2 #7 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H8 #20 C3 #8 3.081 0.035 0.189 -0.154 0.000 3.599 0.028
H8 #20 C5 #9 3.108 0.025 0.171 -0.146 0.000 3.599 0.028
H8 #20 C6 #10 2.918 0.131 0.350 -0.219 0.000 3.599 0.028
H8 #20 C9 #13 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H8 #20 H7 #19 2.334 0.172 0.377 -0.206 0.000 2.970 0.022
H31 #21 C1 #6 3.096 0.101 0.285 -0.184 0.000 3.793 0.025
H31 #21 C5 #9 2.504 1.060 1.644 -0.584 0.000 3.599 0.028
H31 #21 C6 #10 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028
H31 #21 C8 #12 3.177 0.005 0.132 -0.127 0.000 3.599 0.028
H31 #21 H2 #18 2.638 0.001 0.094 -0.093 0.000 2.970 0.022
H32 #22 C1 #6 3.055 0.130 0.330 -0.200 0.000 3.793 0.025
H32 #22 C5 #9 3.198 0.000 0.122 -0.121 0.000 3.599 0.028
H32 #22 C8 #12 3.119 0.021 0.164 -0.142 0.000 3.599 0.028
H32 #22 H2 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022
H51 #23 C3 #8 2.985 0.083 0.272 -0.190 0.000 3.599 0.028
H51 #23 C7 #11 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H51 #23 C8 #12 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028
H51 #23 H31 #21 2.920 -0.021 0.027 -0.048 0.000 2.970 0.022
H52 #24 O15 #4 2.727 0.131 0.387 -0.256 0.000 3.325 0.035
H52 #24 C1 #6 3.541 -0.019 0.058 -0.077 0.000 3.793 0.025
H52 #24 C2 #7 3.373 0.000 0.106 -0.106 0.000 3.793 0.025
H52 #24 C3 #8 2.551 0.866 1.385 -0.519 0.000 3.599 0.028
H52 #24 C7 #11 2.732 0.371 0.706 -0.334 0.000 3.599 0.028
H52 #24 C8 #12 2.900 0.147 0.375 -0.228 0.000 3.599 0.028
H52 #24 H31 #21 2.192 0.412 0.720 -0.308 0.000 2.970 0.022
H61 #25 O15 #4 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035
H61 #25 N4 #5 2.729 0.477 0.852 -0.375 0.000 3.667 0.028
H61 #25 C8 #12 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H61 #25 H7 #19 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H61 #25 H8 #20 2.917 -0.021 0.027 -0.048 0.000 2.970 0.022
H61 #25 H51 #23 2.434 0.081 0.238 -0.157 0.000 2.970 0.022
H61 #25 H52 #24 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H62 #26 O14 #3 3.291 -0.036 0.035 -0.071 0.000 3.280 0.036
H62 #26 O15 #4 2.560 0.383 0.767 -0.384 0.000 3.325 0.035
H62 #26 N4 #5 3.321 -0.010 0.096 -0.106 0.000 3.667 0.028
H62 #26 C8 #12 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H62 #26 C14 #17 3.152 0.020 0.159 -0.139 0.000 3.633 0.027
H62 #26 H7 #19 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022
H62 #26 H51 #23 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H62 #26 H52 #24 2.400 0.107 0.280 -0.172 0.000 2.970 0.022
H91 #27 O11 #2 2.429 0.664 1.169 -0.505 0.000 3.280 0.036
H91 #27 C2 #7 2.707 0.702 1.137 -0.435 0.000 3.793 0.025
H91 #27 C8 #12 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H91 #27 C11 #14 2.534 1.011 1.573 -0.562 0.000 3.633 0.027
H91 #27 H2 #18 2.609 0.007 0.107 -0.100 0.000 2.970 0.022
H92 #28 C2 #7 3.218 0.041 0.184 -0.143 0.000 3.793 0.025
H92 #28 C7 #11 3.715 -0.027 0.019 -0.046 0.000 3.599 0.028
H92 #28 C8 #12 2.890 0.156 0.390 -0.233 0.000 3.599 0.028
H92 #28 C11 #14 3.223 0.002 0.122 -0.120 0.000 3.633 0.027
H92 #28 H8 #20 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022
H121 #29 O10 #1 3.232 -0.034 0.050 -0.085 0.000 3.325 0.035
H121 #29 O11 #2 2.580 0.285 0.628 -0.343 0.000 3.280 0.036
H121 #29 C14 #17 3.430 -0.023 0.057 -0.080 0.000 3.633 0.027
H122 #30 O10 #1 2.464 0.643 1.134 -0.492 0.000 3.325 0.035
H122 #30 O11 #2 3.213 -0.036 0.047 -0.083 0.000 3.280 0.036
H122 #30 O14 #3 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036
H122 #30 O15 #4 3.552 -0.031 0.015 -0.046 0.000 3.325 0.035
H122 #30 C9 #13 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028
H122 #30 C14 #17 2.699 0.484 0.860 -0.376 0.000 3.633 0.027
H131 #31 O10 #1 3.522 -0.032 0.017 -0.048 0.000 3.325 0.035
H131 #31 O11 #2 3.093 -0.030 0.076 -0.106 0.000 3.280 0.036
H131 #31 O14 #3 3.236 -0.036 0.043 -0.079 0.000 3.280 0.036
H131 #31 O15 #4 2.435 0.744 1.274 -0.530 0.000 3.325 0.035
H131 #31 C7 #11 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028
H131 #31 C11 #14 2.716 0.446 0.806 -0.361 0.000 3.633 0.027
H131 #31 H121 #29 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H131 #31 H122 #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H132 #32 O14 #3 2.607 0.240 0.560 -0.321 0.000 3.280 0.036
H132 #32 O15 #4 3.212 -0.034 0.055 -0.089 0.000 3.325 0.035
H132 #32 C11 #14 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027
H132 #32 H121 #29 2.467 0.062 0.206 -0.144 0.000 2.970 0.022
H132 #32 H122 #30 2.568 0.018 0.129 -0.111 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE 981051409
New Structure Name/Conformational Index: DADLAV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CR N1 #3 NC=O N2 #4 NC=C
C1 #5 C=ON C2 #6 C=C C3 #7 C=C C4 #8 C=C
C5 #9 C=OR C6 #10 CR C7 #11 C=C H1 #12 HNCO
H2 #13 HNCC H3 #14 HNCC H4 #15 HC H5 #16 HC
H6 #17 HC H7 #18 HC H8 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 40
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 2
C5 #9 3 C6 #10 1 C7 #11 2 H1 #12 28
H2 #13 28 H3 #14 28 H4 #15 5 H5 #16 5
H6 #17 5 H7 #18 5 H8 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.539 N2 #4 -0.900
C1 #5 0.616 C2 #6 0.114 C3 #7 0.014 C4 #8 0.109
C5 #9 0.495 C6 #10 0.061 C7 #11 -0.300 H1 #12 0.370
H2 #13 0.400 H3 #14 0.400 H4 #15 0.150 H5 #16 0.150
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.84138
Bond Stretching 0.82291
Angle Bending 15.47605
Out-of-Plane Bending -1.04104
Stretch-Bend -0.10114
Bond Torsion
Rotatable Bonds 5.02801
Ring Bonds 1.53576
Total Torsion 6.56376
Nonbonded
vdW Repulsion 18.87096
vdW Attraction -13.00842
Net vdW 5.86254
Electrostatic 4.25830
RMS gradient = 3.20E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950
O2 #2 C5 #9 7 3 0 1.232 1.222 0.010 0.094 12.950
N1 #3 C1 #5 10 3 0 1.376 1.369 0.007 0.023 5.829
N1 #3 C4 #8 10 2 0 1.361 1.362 -0.001 0.001 6.329
N1 #3 H1 #12 10 28 0 1.009 1.015 -0.006 0.016 6.663
N2 #4 C2 #6 40 2 0 1.375 1.370 0.005 0.011 6.110
N2 #4 H2 #13 40 28 0 1.022 1.018 0.004 0.007 6.576
N2 #4 H3 #14 40 28 0 1.021 1.018 0.003 0.003 6.576
C1 #5 C2 #6 3 2 1 1.505 1.468 0.037 0.421 4.565
C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.078 9.505
C3 #7 C4 #8 2 2 1 1.443 1.430 0.013 0.059 5.310
C3 #7 C5 #9 2 3 1 1.478 1.468 0.010 0.030 4.565
C4 #8 C7 #11 2 2 0 1.333 1.333 0.000 0.000 9.505
C5 #9 C6 #10 3 1 0 1.505 1.492 0.013 0.053 4.190
C6 #10 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H7 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170
C7 #11 H5 #16 2 5 0 1.084 1.083 0.001 0.000 5.170
TOTAL BOND STRAIN ENERGY = 0.8229
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 2 0 111.530 120.703 -9.173 1.963 1.000
C1 N1 #3 H1 3 10 28 0 122.045 120.277 1.768 0.039 0.575
C4 N1 #3 H1 2 10 28 0 126.340 118.553 7.787 0.802 0.638
C2 N2 #4 H2 2 40 28 0 111.928 111.053 0.875 0.013 0.767
C2 N2 #4 H3 2 40 28 0 111.438 111.053 0.385 0.002 0.767
H2 N2 #4 H3 28 40 28 0 112.822 109.160 3.662 0.160 0.560
O1 C1 #5 N1 7 3 10 0 127.678 127.152 0.526 0.005 0.907
O1 C1 #5 C2 7 3 2 1 126.038 122.623 3.415 0.234 0.936
N1 C1 #5 C2 10 3 2 1 106.274 111.721 -5.447 0.703 1.042
N2 C2 #6 C1 40 2 3 1 122.150 116.408 5.742 0.710 1.024
N2 C2 #6 C3 40 2 2 0 132.998 126.830 6.168 0.617 0.773
C1 C2 #6 C3 3 2 2 1 104.846 111.297 -6.451 0.520 0.545
C2 C3 #7 C4 2 2 2 1 111.578 121.550 -9.972 1.742 0.747
C2 C3 #7 C5 2 2 3 1 120.952 111.297 9.655 1.039 0.545
C4 C3 #7 C5 2 2 3 2 127.463 118.456 9.007 1.488 0.893
N1 C4 #8 C3 10 2 2 1 105.745 117.324 -11.579 3.260 1.026
N1 C4 #8 C7 10 2 2 0 123.279 120.828 2.451 0.130 1.003
C3 C4 #8 C7 2 2 2 1 130.950 121.550 9.400 1.352 0.747
O2 C5 #9 C3 7 3 2 1 120.334 122.623 -2.289 0.109 0.936
O2 C5 #9 C6 7 3 1 0 121.104 124.410 -3.306 0.230 0.938
C3 C5 #9 C6 2 3 1 1 118.553 116.853 1.700 0.069 1.106
C5 C6 #10 H6 3 1 5 0 111.302 108.385 2.918 0.119 0.650
C5 C6 #10 H7 3 1 5 0 108.935 108.385 0.550 0.004 0.650
C5 C6 #10 H8 3 1 5 0 109.574 108.385 1.189 0.020 0.650
H6 C6 #10 H7 5 1 5 0 107.557 108.836 -1.279 0.019 0.516
H6 C6 #10 H8 5 1 5 0 109.746 108.836 0.910 0.009 0.516
H7 C6 #10 H8 5 1 5 0 109.690 108.836 0.854 0.008 0.516
C4 C7 #11 H4 2 2 5 0 121.249 121.004 0.245 0.001 0.535
C4 C7 #11 H5 2 2 5 0 122.441 121.004 1.437 0.024 0.535
H4 C7 #11 H5 5 2 5 0 116.302 119.523 -3.221 0.085 0.365
TOTAL ANGLE STRAIN ENERGY = 15.4761
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 C4 3 10 2 0 111.530 -9.173 0.007 -0.051 0.300
C4 N1 #3 C1 2 10 3 0 111.530 -9.173 -0.001 0.010 0.300
C1 N1 #3 H1 3 10 28 0 122.045 1.768 0.007 0.005 0.137
H1 N1 #3 C1 28 10 3 0 122.045 1.768 -0.006 -0.002 0.066
C4 N1 #3 H1 2 10 28 0 126.340 7.787 -0.001 -0.008 0.300
H1 N1 #3 C4 28 10 2 0 126.340 7.787 -0.006 -0.011 0.100
C2 N2 #4 H2 2 40 28 0 111.928 0.875 0.005 0.004 0.342
H2 N2 #4 C2 28 40 2 0 111.928 0.875 0.004 0.001 0.156
C2 N2 #4 H3 2 40 28 0 111.438 0.385 0.005 0.002 0.342
H3 N2 #4 C2 28 40 2 0 111.438 0.385 0.003 0.000 0.156
H2 N2 #4 H3 28 40 28 0 112.822 3.662 0.004 0.003 0.094
H3 N2 #4 H2 28 40 28 0 112.822 3.662 0.003 0.002 0.094
O1 C1 #5 N1 7 3 10 0 127.678 0.526 -0.005 -0.005 0.771
N1 C1 #5 O1 10 3 7 0 127.678 0.526 0.007 0.003 0.353
O1 C1 #5 C2 7 3 2 1 126.038 3.415 -0.005 -0.034 0.794
C2 C1 #5 O1 2 3 7 1 126.038 3.415 0.037 0.068 0.214
N1 C1 #5 C2 10 3 2 1 106.274 -5.447 0.007 -0.061 0.600
C2 C1 #5 N1 2 3 10 1 106.274 -5.447 0.037 -0.151 0.298
N2 C2 #6 C1 40 2 3 1 122.150 5.742 0.005 0.021 0.300
C1 C2 #6 N2 3 2 40 1 122.150 5.742 0.037 0.161 0.300
N2 C2 #6 C3 40 2 2 0 132.998 6.168 0.005 0.030 0.390
C3 C2 #6 N2 2 2 40 0 132.998 6.168 0.011 0.048 0.289
C1 C2 #6 C3 3 2 2 2 104.846 -6.451 0.037 -0.067 0.112
C3 C2 #6 C1 2 2 3 2 104.846 -6.451 0.011 -0.027 0.155
C2 C3 #7 C4 2 2 2 1 111.578 -9.972 0.011 -0.059 0.219
C4 C3 #7 C2 2 2 2 1 111.578 -9.972 0.013 -0.079 0.250
C2 C3 #7 C5 2 2 3 2 120.952 9.655 0.011 0.041 0.155
C5 C3 #7 C2 3 2 2 2 120.952 9.655 0.010 0.026 0.112
C4 C3 #7 C5 2 2 3 3 127.463 9.007 0.013 0.085 0.300
C5 C3 #7 C4 3 2 2 3 127.463 9.007 0.010 0.066 0.300
N1 C4 #8 C3 10 2 2 1 105.745 -11.579 -0.001 0.012 0.300
C3 C4 #8 N1 2 2 10 1 105.745 -11.579 0.013 -0.110 0.300
N1 C4 #8 C7 10 2 2 0 123.279 2.451 -0.001 -0.003 0.300
C7 C4 #8 N1 2 2 10 0 123.279 2.451 0.000 0.000 0.300
C3 C4 #8 C7 2 2 2 1 130.950 9.400 0.013 0.074 0.250
C7 C4 #8 C3 2 2 2 1 130.950 9.400 0.000 0.000 0.219
O2 C5 #9 C3 7 3 2 1 120.334 -2.289 0.010 -0.046 0.794
C3 C5 #9 O2 2 3 7 1 120.334 -2.289 0.010 -0.012 0.214
O2 C5 #9 C6 7 3 1 0 121.104 -3.306 0.010 -0.072 0.856
C6 C5 #9 O2 1 3 7 0 121.104 -3.306 0.013 -0.017 0.154
C3 C5 #9 C6 2 3 1 2 118.553 1.700 0.010 0.017 0.409
C6 C5 #9 C3 1 3 2 2 118.553 1.700 0.013 0.014 0.246
C5 C6 #10 H6 3 1 5 0 111.302 2.918 0.013 0.015 0.157
H6 C6 #10 C5 5 1 3 0 111.302 2.918 0.000 0.000 0.115
C5 C6 #10 H7 3 1 5 0 108.935 0.550 0.013 0.003 0.157
H7 C6 #10 C5 5 1 3 0 108.935 0.550 0.001 0.000 0.115
C5 C6 #10 H8 3 1 5 0 109.574 1.189 0.013 0.006 0.157
H8 C6 #10 C5 5 1 3 0 109.574 1.189 0.000 0.000 0.115
H6 C6 #10 H7 5 1 5 0 107.557 -1.279 0.000 0.000 0.115
H7 C6 #10 H6 5 1 5 0 107.557 -1.279 0.001 0.000 0.115
H6 C6 #10 H8 5 1 5 0 109.746 0.910 0.000 0.000 0.115
H8 C6 #10 H6 5 1 5 0 109.746 0.910 0.000 0.000 0.115
H7 C6 #10 H8 5 1 5 0 109.690 0.854 0.001 0.000 0.115
H8 C6 #10 H7 5 1 5 0 109.690 0.854 0.000 0.000 0.115
C4 C7 #11 H4 2 2 5 0 121.249 0.245 0.000 0.000 0.207
H4 C7 #11 C4 5 2 2 0 121.249 0.245 0.003 0.000 0.157
C4 C7 #11 H5 2 2 5 0 122.441 1.437 0.000 0.000 0.207
H5 C7 #11 C4 5 2 2 0 122.441 1.437 0.001 0.001 0.157
H4 C7 #11 H5 5 2 5 0 116.302 -3.221 0.003 -0.003 0.140
H5 C7 #11 H4 5 2 5 0 116.302 -3.221 0.001 -0.001 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C4 H1 #12 3 10 2 28 2.673 -0.003 -0.020
C1 N1 H1 C4 #8 3 10 28 2 -2.934 -0.004 -0.020
C4 N1 H1 C1 #5 2 10 28 3 3.088 -0.004 -0.020
C2 N2 H2 H3 #14 2 40 28 28 -47.690 -0.349 -0.007
C2 N2 H3 H2 #13 2 40 28 28 47.477 -0.346 -0.007
H2 N2 H3 C2 #6 28 40 28 2 -48.098 -0.355 -0.007
O1 C1 N1 C2 #6 7 3 10 2 -1.045 0.003 0.116
O1 C1 C2 N1 #3 7 3 2 10 1.023 0.003 0.116
N1 C1 C2 O1 #1 10 3 2 7 -0.862 0.002 0.116
N2 C2 C1 C3 #7 40 2 3 2 -0.723 0.000 0.020
N2 C2 C3 C1 #5 40 2 2 3 0.837 0.000 0.020
C1 C2 C3 N2 #4 3 2 2 40 -0.633 0.000 0.020
C2 C3 C4 C5 #9 2 2 2 3 0.775 0.000 0.020
C2 C3 C5 C4 #8 2 2 3 2 -0.841 0.000 0.020
C4 C3 C5 C2 #6 2 2 3 2 0.908 0.000 0.020
N1 C4 C3 C7 #11 10 2 2 2 1.399 0.001 0.020
N1 C4 C7 C3 #7 10 2 2 2 -1.611 0.001 0.020
C3 C4 C7 N1 #3 2 2 2 10 1.783 0.001 0.020
O2 C5 C3 C6 #10 7 3 2 1 0.900 0.002 0.138
O2 C5 C6 C3 #7 7 3 1 2 -0.907 0.002 0.138
C3 C5 C6 O2 #2 2 3 1 7 0.884 0.002 0.138
C4 C7 H4 H5 #16 2 2 5 5 -0.863 0.000 0.006
C4 C7 H5 H4 #15 2 2 5 5 0.875 0.000 0.006
H4 C7 H5 C4 #8 5 2 5 2 -0.823 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0410
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 N1 #3 C4 7 3 10 2 0 177.205 0.014 0.000 6.000 0.000
O1 C1 #5 N1 #3 H1 7 3 10 28 0 0.359 0.981 1.435 4.975 -0.454
O1 C1 #5 C2 #6 N2 7 3 2 40 1 1.630 0.002 0.000 2.500 0.000
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -177.622 0.004 0.362 1.978 0.000
O2 C5 #9 C3 #7 C2 7 3 2 2 1 -46.770 1.355 0.362 1.978 0.000
O2 C5 #9 C3 #7 C4 7 3 2 2 1 134.289 1.068 0.362 1.978 0.000
O2 C5 #9 C6 #10 H6 7 3 1 5 0 161.258 -0.059 0.659 -1.407 0.308
O2 C5 #9 C6 #10 H7 7 3 1 5 0 42.829 -0.021 0.659 -1.407 0.308
O2 C5 #9 C6 #10 H8 7 3 1 5 0 -77.173 -0.877 0.659 -1.407 0.308
N1 C1 #5 C2 #6 N2 10 3 2 40 1 -179.435 0.000 0.000 2.500 0.000
N1 C1 #5 C2 #6 C3 10 3 2 2 1 1.313 0.475 0.095 1.583 0.380
N1 C4 #8 C3 #7 C2 10 2 2 2 1 -0.498 0.000 0.000 1.800 0.000
N1 C4 #8 C3 #7 C5 10 2 2 3 1 178.525 0.001 0.000 1.800 0.000
N1 C4 #8 C7 #11 H4 10 2 2 5 0 -1.093 0.004 0.000 12.000 0.000
N1 C4 #8 C7 #11 H5 10 2 2 5 0 177.884 0.016 0.000 12.000 0.000
N2 C2 #6 C3 #7 C4 40 2 2 2 0 -179.634 0.000 0.000 12.000 0.000
N2 C2 #6 C3 #7 C5 40 2 2 3 0 1.271 0.006 0.000 12.000 0.000
C1 N1 #3 C4 #8 C3 3 10 2 2 2 1.401 0.004 0.000 6.000 0.000
C1 N1 #3 C4 #8 C7 3 10 2 2 0 -176.925 0.017 0.000 6.000 0.000
C1 C2 #6 N2 #4 H2 3 2 40 28 2 -151.480 0.821 0.000 3.600 0.000
C1 C2 #6 N2 #4 H3 3 2 40 28 2 -24.087 0.600 0.000 3.600 0.000
C1 C2 #6 C3 #7 C4 3 2 2 2 0 -0.500 0.001 0.000 12.000 0.000
C1 C2 #6 C3 #7 C5 3 2 2 3 0 -179.595 0.001 0.000 12.000 0.000
C2 C1 #5 N1 #3 C4 2 3 10 2 2 -1.707 0.005 0.000 6.000 0.000
C2 C1 #5 N1 #3 H1 2 3 10 28 2 -178.552 0.005 -0.287 7.142 0.120
C2 C3 #7 C4 #8 C7 2 2 2 2 1 177.649 0.006 0.094 1.621 0.877
C2 C3 #7 C5 #9 C6 2 2 3 1 1 132.205 0.360 -0.325 1.553 -0.487
C3 C2 #6 N2 #4 H2 2 2 40 28 0 27.531 0.503 0.000 3.756 -0.530
C3 C2 #6 N2 #4 H3 2 2 40 28 0 154.925 0.477 0.000 3.756 -0.530
C3 C4 #8 N1 #3 H1 2 2 10 28 2 178.082 0.007 0.000 6.000 0.000
C3 C4 #8 C7 #11 H4 2 2 2 5 0 -178.961 0.004 0.000 12.000 0.000
C3 C4 #8 C7 #11 H5 2 2 2 5 0 0.016 0.000 0.000 12.000 0.000
C3 C5 #9 C6 #10 H6 2 3 1 5 2 -17.709 0.092 0.000 0.000 0.115
C3 C5 #9 C6 #10 H7 2 3 1 5 2 -136.138 0.096 0.000 0.000 0.115
C3 C5 #9 C6 #10 H8 2 3 1 5 2 103.859 0.096 0.000 0.000 0.115
C4 C3 #7 C5 #9 C6 2 2 3 1 1 -46.735 0.493 -0.325 1.553 -0.487
C5 C3 #7 C4 #8 C7 3 2 2 2 1 -3.327 0.006 0.000 1.800 0.000
C7 C4 #8 N1 #3 H1 2 2 10 28 0 -0.244 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 6.5638
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
15.149 5.863 18.871 -13.008 4.258 5.028
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #4 O1 #1 2.958 0.453 1.068 -0.615 42.469 3.717 0.070
N2 #4 O2 #2 3.070 0.225 0.709 -0.484 54.597 3.717 0.070
N2 #4 N1 #3 3.613 -0.051 0.183 -0.234 32.982 3.890 0.072
C1 #5 O2 #2 4.309 -0.043 0.012 -0.055 -26.730 3.776 0.066
C2 #6 O2 #2 2.928 0.989 1.789 -0.800 -5.454 3.916 0.061
C3 #7 O1 #1 3.434 0.023 0.309 -0.286 -0.587 3.916 0.061
C4 #8 O1 #1 3.439 0.020 0.304 -0.284 -4.435 3.916 0.061
C4 #8 O2 #2 3.607 -0.037 0.171 -0.208 -4.232 3.916 0.061
C4 #8 N2 #4 3.663 -0.022 0.242 -0.264 -6.581 4.055 0.068
C5 #9 N1 #3 3.675 -0.052 0.166 -0.219 -17.822 3.938 0.070
C5 #9 N2 #4 3.053 0.685 1.411 -0.726 -35.731 3.938 0.070
C5 #9 C1 #5 3.689 -0.046 0.178 -0.224 20.282 3.984 0.068
C6 #10 N1 #3 4.445 -0.047 0.013 -0.061 -2.429 3.914 0.070
C6 #10 N2 #4 4.313 -0.054 0.020 -0.074 -4.179 3.914 0.070
C6 #10 C2 #6 3.670 -0.018 0.246 -0.263 0.467 4.075 0.067
C6 #10 C4 #8 3.231 0.460 1.060 -0.600 0.505 4.075 0.067
C7 #11 O2 #2 4.247 -0.050 0.021 -0.071 13.216 3.916 0.061
C7 #11 C1 #5 3.532 0.062 0.413 -0.350 -12.840 4.095 0.067
C7 #11 C2 #6 3.604 0.073 0.436 -0.363 -2.339 4.193 0.068
C7 #11 C5 #9 3.220 0.529 1.165 -0.637 -11.301 4.095 0.067
C7 #11 C6 #10 3.363 0.218 0.681 -0.463 -1.780 4.075 0.067
H1 #12 C2 #6 3.277 -0.030 0.051 -0.080 3.169 3.403 0.031
H1 #12 C3 #7 3.220 -0.027 0.063 -0.090 0.406 3.403 0.031
H1 #12 C7 #11 2.707 0.205 0.482 -0.276 -10.027 3.403 0.031
H2 #13 O2 #2 2.423 -0.019 0.021 -0.040 -30.618 2.443 0.019
H2 #13 C1 #5 3.345 -0.032 0.027 -0.060 18.066 3.299 0.033
H2 #13 C3 #7 2.712 0.199 0.471 -0.273 0.519 3.403 0.031
H2 #13 C5 #9 2.790 0.059 0.254 -0.195 23.130 3.299 0.033
H3 #14 C1 #5 2.610 0.234 0.533 -0.299 23.054 3.299 0.033
H3 #14 C3 #7 3.265 -0.029 0.053 -0.082 0.433 3.403 0.031
H4 #15 N1 #3 2.651 0.513 0.915 -0.403 -7.454 3.563 0.030
H4 #15 C3 #7 3.485 -0.014 0.071 -0.085 0.152 3.793 0.025
H4 #15 H1 #12 2.566 -0.012 0.061 -0.073 7.044 2.792 0.021
H5 #16 N1 #3 3.361 -0.025 0.062 -0.087 -5.904 3.563 0.030
H5 #16 C3 #7 2.865 0.348 0.650 -0.302 0.185 3.793 0.025
H5 #16 C5 #9 3.035 0.069 0.245 -0.177 7.986 3.633 0.027
H5 #16 C6 #10 2.849 0.199 0.455 -0.256 1.048 3.599 0.028
H6 #17 O2 #2 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036
H6 #17 C2 #6 3.703 -0.024 0.033 -0.057 0.000 3.793 0.025
H6 #17 C3 #7 2.648 0.896 1.397 -0.501 0.000 3.793 0.025
H6 #17 C4 #8 2.992 0.185 0.414 -0.229 0.000 3.793 0.025
H6 #17 C7 #11 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H6 #17 H5 #16 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022
H7 #18 O2 #2 2.611 0.234 0.552 -0.318 0.000 3.280 0.036
H7 #18 C3 #7 3.359 0.003 0.111 -0.109 0.000 3.793 0.025
H8 #19 O2 #2 2.825 0.036 0.227 -0.191 0.000 3.280 0.036
H8 #19 C3 #7 3.167 0.062 0.221 -0.159 0.000 3.793 0.025
H8 #19 C4 #8 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025
H8 #19 C7 #11 3.306 0.014 0.134 -0.120 0.000 3.793 0.025
H8 #19 H5 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN 981051409
New Structure Name/Conformational Index: DADLEZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C1 #2 C=N C2 #3 C=C C3 #4 C=C
C4 #5 C=C N1 #6 N=C N2 #7 NC=C C5 #8 C=OR
O2 #9 O=CR C6 #10 C=C C7 #11 CR H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HNCC H5 #16 HNCC
H6 #17 HC H7 #18 HC H8 #19 HN=C
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C1 #2 3 C2 #3 2 C3 #4 2
C4 #5 2 N1 #6 9 N2 #7 40 C5 #8 3
O2 #9 7 C6 #10 2 C7 #11 1 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 28
H6 #17 5 H7 #18 5 H8 #19 27
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C5 #8 0.000
O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.227 C1 #2 0.586 C2 #3 0.114 C3 #4 0.014
C4 #5 0.077 N1 #6 -0.850 N2 #7 -0.900 C5 #8 0.495
O2 #9 -0.570 C6 #10 -0.300 C7 #11 0.061 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.400 H5 #16 0.400
H6 #17 0.150 H7 #18 0.150 H8 #19 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.20452
Bond Stretching 0.41758
Angle Bending 11.49934
Out-of-Plane Bending -1.03164
Stretch-Bend 0.05528
Bond Torsion
Rotatable Bonds 5.24732
Ring Bonds -0.04454
Total Torsion 5.20278
Nonbonded
vdW Repulsion 18.78866
vdW Attraction -12.89194
Net vdW 5.89672
Electrostatic 17.16446
RMS gradient = 3.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 6 3 0 1.364 1.355 0.009 0.030 5.801
O1 #1 C4 #5 6 2 0 1.392 1.373 0.019 0.141 5.520
C1 #2 C2 #3 3 2 1 1.478 1.468 0.010 0.031 4.565
C1 #2 N1 #6 3 9 0 1.286 1.290 -0.004 0.009 10.077
C2 #3 C3 #4 2 2 0 1.329 1.333 -0.004 0.014 9.505
C2 #3 N2 #7 2 40 0 1.373 1.370 0.003 0.003 6.110
C3 #4 C4 #5 2 2 1 1.427 1.430 -0.003 0.004 5.310
C3 #4 C5 #8 2 3 1 1.476 1.468 0.008 0.021 4.565
C4 #5 C6 #10 2 2 0 1.336 1.333 0.003 0.006 9.505
N1 #6 H8 #19 9 27 0 1.026 1.026 0.000 0.000 6.230
N2 #7 H4 #15 40 28 0 1.021 1.018 0.003 0.005 6.576
N2 #7 H5 #16 40 28 0 1.022 1.018 0.004 0.007 6.576
C5 #8 O2 #9 3 7 0 1.232 1.222 0.010 0.089 12.950
C5 #8 C7 #11 3 1 0 1.506 1.492 0.014 0.054 4.190
C6 #10 H6 #17 2 5 0 1.084 1.083 0.001 0.000 5.170
C6 #10 H7 #18 2 5 0 1.086 1.083 0.003 0.004 5.170
C7 #11 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #11 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #11 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.4176
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 2 0 104.013 98.438 5.575 0.439 0.671
O1 C1 #2 C2 6 3 2 1 112.211 106.510 5.701 0.638 0.932
O1 C1 #2 N1 6 3 9 0 121.133 119.478 1.655 0.076 1.275
C2 C1 #2 N1 2 3 9 1 126.652 122.253 4.399 0.342 0.831
C1 C2 #3 C3 3 2 2 1 103.641 111.297 -7.656 0.738 0.545
C1 C2 #3 N2 3 2 40 1 122.304 116.408 5.896 0.748 1.024
C3 C2 #3 N2 2 2 40 0 134.047 126.830 7.217 0.838 0.773
C2 C3 #4 C4 2 2 2 1 110.191 121.550 -11.359 2.280 0.747
C2 C3 #4 C5 2 2 3 1 121.507 111.297 10.210 1.157 0.545
C4 C3 #4 C5 2 2 3 2 128.294 118.456 9.838 1.765 0.893
O1 C4 #5 C3 6 2 2 1 109.863 114.538 -4.675 0.596 1.204
O1 C4 #5 C6 6 2 2 0 120.812 121.267 -0.455 0.005 1.117
C3 C4 #5 C6 2 2 2 1 129.285 121.550 7.735 0.927 0.747
C1 N1 #6 H8 3 9 27 0 107.128 108.779 -1.651 0.049 0.818
C2 N2 #7 H4 2 40 28 0 112.212 111.053 1.159 0.022 0.767
C2 N2 #7 H5 2 40 28 0 110.976 111.053 -0.077 0.000 0.767
H4 N2 #7 H5 28 40 28 0 113.030 109.160 3.870 0.179 0.560
C3 C5 #8 O2 2 3 7 1 120.283 122.623 -2.340 0.114 0.936
C3 C5 #8 C7 2 3 1 1 118.544 116.853 1.691 0.069 1.106
O2 C5 #8 C7 7 3 1 0 121.165 124.410 -3.245 0.221 0.938
C4 C6 #10 H6 2 2 5 0 123.075 121.004 2.071 0.050 0.535
C4 C6 #10 H7 2 2 5 0 120.127 121.004 -0.877 0.009 0.535
H6 C6 #10 H7 5 2 5 0 116.790 119.523 -2.733 0.061 0.365
C5 C7 #11 H1 3 1 5 0 111.304 108.385 2.919 0.119 0.650
C5 C7 #11 H2 3 1 5 0 108.938 108.385 0.553 0.004 0.650
C5 C7 #11 H3 3 1 5 0 109.555 108.385 1.170 0.019 0.650
H1 C7 #11 H2 5 1 5 0 107.602 108.836 -1.234 0.017 0.516
H1 C7 #11 H3 5 1 5 0 109.673 108.836 0.837 0.008 0.516
H2 C7 #11 H3 5 1 5 0 109.735 108.836 0.899 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 11.4993
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 2 0 104.013 5.575 0.009 0.006 0.052
C4 O1 #1 C1 2 6 3 0 104.013 5.575 0.019 -0.061 -0.228
O1 C1 #2 C2 6 3 2 1 112.211 5.701 0.009 0.058 0.473
C2 C1 #2 O1 2 3 6 1 112.211 5.701 0.010 0.060 0.429
O1 C1 #2 N1 6 3 9 0 121.133 1.655 0.009 0.011 0.300
N1 C1 #2 O1 9 3 6 0 121.133 1.655 -0.004 -0.004 0.300
C2 C1 #2 N1 2 3 9 1 126.652 4.399 0.010 0.025 0.227
N1 C1 #2 C2 9 3 2 1 126.652 4.399 -0.004 -0.024 0.610
C1 C2 #3 C3 3 2 2 2 103.641 -7.656 0.010 -0.021 0.112
C3 C2 #3 C1 2 2 3 2 103.641 -7.656 -0.004 0.013 0.155
C1 C2 #3 N2 3 2 40 1 122.304 5.896 0.010 0.043 0.300
N2 C2 #3 C1 40 2 3 1 122.304 5.896 0.003 0.011 0.300
C3 C2 #3 N2 2 2 40 0 134.047 7.217 -0.004 -0.023 0.289
N2 C2 #3 C3 40 2 2 0 134.047 7.217 0.003 0.018 0.390
C2 C3 #4 C4 2 2 2 1 110.191 -11.359 -0.004 0.028 0.219
C4 C3 #4 C2 2 2 2 1 110.191 -11.359 -0.003 0.023 0.250
C2 C3 #4 C5 2 2 3 2 121.507 10.210 -0.004 -0.018 0.155
C5 C3 #4 C2 3 2 2 2 121.507 10.210 0.008 0.023 0.112
C4 C3 #4 C5 2 2 3 3 128.294 9.838 -0.003 -0.024 0.300
C5 C3 #4 C4 3 2 2 3 128.294 9.838 0.008 0.059 0.300
O1 C4 #5 C3 6 2 2 1 109.863 -4.675 0.019 -0.068 0.300
C3 C4 #5 O1 2 2 6 1 109.863 -4.675 -0.003 0.011 0.300
O1 C4 #5 C6 6 2 2 0 120.812 -0.455 0.019 -0.013 0.576
C6 C4 #5 O1 2 2 6 0 120.812 -0.455 0.003 0.000 0.118
C3 C4 #5 C6 2 2 2 1 129.285 7.735 -0.003 -0.015 0.250
C6 C4 #5 C3 2 2 2 1 129.285 7.735 0.003 0.012 0.219
C1 N1 #6 H8 3 9 27 0 107.128 -1.651 -0.004 0.007 0.464
H8 N1 #6 C1 27 9 3 0 107.128 -1.651 0.000 0.000 0.222
C2 N2 #7 H4 2 40 28 0 112.212 1.159 0.003 0.002 0.342
H4 N2 #7 C2 28 40 2 0 112.212 1.159 0.003 0.001 0.156
C2 N2 #7 H5 2 40 28 0 110.976 -0.077 0.003 0.000 0.342
H5 N2 #7 C2 28 40 2 0 110.976 -0.077 0.004 0.000 0.156
H4 N2 #7 H5 28 40 28 0 113.030 3.870 0.003 0.003 0.094
H5 N2 #7 H4 28 40 28 0 113.030 3.870 0.004 0.004 0.094
C3 C5 #8 O2 2 3 7 1 120.283 -2.340 0.008 -0.010 0.214
O2 C5 #8 C3 7 3 2 1 120.283 -2.340 0.010 -0.046 0.794
C3 C5 #8 C7 2 3 1 2 118.544 1.691 0.008 0.014 0.409
C7 C5 #8 C3 1 3 2 2 118.544 1.691 0.014 0.014 0.246
O2 C5 #8 C7 7 3 1 0 121.165 -3.245 0.010 -0.069 0.856
C7 C5 #8 O2 1 3 7 0 121.165 -3.245 0.014 -0.017 0.154
C4 C6 #10 H6 2 2 5 0 123.075 2.071 0.003 0.003 0.207
H6 C6 #10 C4 5 2 2 0 123.075 2.071 0.001 0.000 0.157
C4 C6 #10 H7 2 2 5 0 120.127 -0.877 0.003 -0.001 0.207
H7 C6 #10 C4 5 2 2 0 120.127 -0.877 0.003 -0.001 0.157
H6 C6 #10 H7 5 2 5 0 116.790 -2.733 0.001 -0.001 0.140
H7 C6 #10 H6 5 2 5 0 116.790 -2.733 0.003 -0.003 0.140
C5 C7 #11 H1 3 1 5 0 111.304 2.919 0.014 0.016 0.157
H1 C7 #11 C5 5 1 3 0 111.304 2.919 0.000 0.000 0.115
C5 C7 #11 H2 3 1 5 0 108.938 0.553 0.014 0.003 0.157
H2 C7 #11 C5 5 1 3 0 108.938 0.553 0.001 0.000 0.115
C5 C7 #11 H3 3 1 5 0 109.555 1.170 0.014 0.006 0.157
H3 C7 #11 C5 5 1 3 0 109.555 1.170 0.000 0.000 0.115
H1 C7 #11 H2 5 1 5 0 107.602 -1.234 0.000 0.000 0.115
H2 C7 #11 H1 5 1 5 0 107.602 -1.234 0.001 0.000 0.115
H1 C7 #11 H3 5 1 5 0 109.673 0.837 0.000 0.000 0.115
H3 C7 #11 H1 5 1 5 0 109.673 0.837 0.000 0.000 0.115
H2 C7 #11 H3 5 1 5 0 109.735 0.899 0.001 0.000 0.115
H3 C7 #11 H2 5 1 5 0 109.735 0.899 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0553
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 N1 #6 6 3 2 9 0.524 0.001 0.130
O1 C1 N1 C2 #3 6 3 9 2 -0.566 0.001 0.130
C2 C1 N1 O1 #1 2 3 9 6 0.604 0.001 0.130
C1 C2 C3 N2 #7 3 2 2 40 0.765 0.000 0.020
C1 C2 N2 C3 #4 3 2 40 2 -0.880 0.000 0.020
C3 C2 N2 C1 #2 2 2 40 3 1.034 0.000 0.020
C2 C3 C4 C5 #8 2 2 2 3 -0.817 0.000 0.020
C2 C3 C5 C4 #5 2 2 3 2 0.900 0.000 0.020
C4 C3 C5 C2 #3 2 2 3 2 -0.977 0.000 0.020
O1 C4 C3 C6 #10 6 2 2 2 -1.798 0.001 0.020
O1 C4 C6 C3 #4 6 2 2 2 1.969 0.002 0.020
C3 C4 C6 O1 #1 2 2 2 6 -2.185 0.002 0.020
C2 N2 H4 H5 #16 2 40 28 28 47.777 -0.350 -0.007
C2 N2 H5 H4 #15 2 40 28 28 -47.243 -0.342 -0.007
H4 N2 H5 C2 #3 28 40 28 2 48.155 -0.356 -0.007
C3 C5 O2 C7 #11 2 3 7 1 0.852 0.002 0.138
C3 C5 C7 O2 #9 2 3 1 7 -0.838 0.002 0.138
O2 C5 C7 C3 #4 7 3 1 2 0.860 0.002 0.138
C4 C6 H6 H7 #18 2 2 5 5 -0.966 0.000 0.006
C4 C6 H7 H6 #17 2 2 5 5 0.935 0.000 0.006
H6 C6 H7 C4 #5 5 2 5 2 -0.906 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0316
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 C2 #3 C3 6 3 2 2 1 -2.393 -0.140 -0.143 1.466 0.000
O1 C1 #2 C2 #3 N2 6 3 2 40 1 178.512 0.002 0.000 2.500 0.000
O1 C1 #2 N1 #6 H8 6 3 9 27 0 -0.622 0.002 0.000 16.000 0.000
O1 C4 #5 C3 #4 C2 6 2 2 2 1 0.971 0.001 0.000 1.800 0.000
O1 C4 #5 C3 #4 C5 6 2 2 3 1 -177.988 0.002 0.000 1.800 0.000
O1 C4 #5 C6 #10 H6 6 2 2 5 0 -177.632 0.020 0.000 12.000 0.000
O1 C4 #5 C6 #10 H7 6 2 2 5 0 1.251 0.006 0.000 12.000 0.000
C1 O1 #1 C4 #5 C3 3 6 2 2 2 -2.369 0.006 0.000 3.600 0.000
C1 O1 #1 C4 #5 C6 3 6 2 2 0 175.538 0.009 -1.712 2.596 -0.330
C1 C2 #3 C3 #4 C4 3 2 2 2 0 0.783 0.002 0.000 12.000 0.000
C1 C2 #3 C3 #4 C5 3 2 2 3 0 179.824 0.000 0.000 12.000 0.000
C1 C2 #3 N2 #7 H4 3 2 40 28 2 149.465 0.929 0.000 3.600 0.000
C1 C2 #3 N2 #7 H5 3 2 40 28 2 21.940 0.503 0.000 3.600 0.000
C2 C1 #2 O1 #1 C4 2 3 6 2 2 2.920 0.014 0.000 5.500 0.000
C2 C1 #2 N1 #6 H8 2 3 9 27 0 -179.916 0.000 0.000 16.000 0.000
C2 C3 #4 C4 #5 C6 2 2 2 2 1 -176.706 0.012 0.094 1.621 0.877
C2 C3 #4 C5 #8 O2 2 2 3 7 1 48.116 1.398 0.362 1.978 0.000
C2 C3 #4 C5 #8 C7 2 2 3 1 1 -130.913 0.383 -0.325 1.553 -0.487
C3 C2 #3 C1 #2 N1 2 2 3 9 1 176.954 0.008 0.296 1.514 0.481
C3 C2 #3 N2 #7 H4 2 2 40 28 0 -29.311 0.626 0.000 3.756 -0.530
C3 C2 #3 N2 #7 H5 2 2 40 28 0 -156.836 0.409 0.000 3.756 -0.530
C3 C4 #5 C6 #10 H6 2 2 2 5 0 -0.176 0.000 0.000 12.000 0.000
C3 C4 #5 C6 #10 H7 2 2 2 5 0 178.708 0.006 0.000 12.000 0.000
C3 C5 #8 C7 #11 H1 2 3 1 5 2 16.620 0.095 0.000 0.000 0.115
C3 C5 #8 C7 #11 H2 2 3 1 5 2 135.108 0.098 0.000 0.000 0.115
C3 C5 #8 C7 #11 H3 2 3 1 5 2 -104.845 0.098 0.000 0.000 0.115
C4 O1 #1 C1 #2 N1 2 6 3 9 0 -176.469 0.021 0.000 5.500 0.000
C4 C3 #4 C2 #3 N2 2 2 2 40 0 179.718 0.000 0.000 12.000 0.000
C4 C3 #4 C5 #8 O2 2 2 3 7 1 -133.030 1.114 0.362 1.978 0.000
C4 C3 #4 C5 #8 C7 2 2 3 1 1 47.941 0.538 -0.325 1.553 -0.487
N1 C1 #2 C2 #3 N2 9 3 2 40 1 -2.140 0.003 0.000 2.500 0.000
N2 C2 #3 C3 #4 C5 40 2 2 3 0 -1.240 0.006 0.000 12.000 0.000
C5 C3 #4 C4 #5 C6 3 2 2 2 1 4.335 0.010 0.000 1.800 0.000
O2 C5 #8 C7 #11 H1 7 3 1 5 0 -162.400 -0.052 0.659 -1.407 0.308
O2 C5 #8 C7 #11 H2 7 3 1 5 0 -43.913 -0.058 0.659 -1.407 0.308
O2 C5 #8 C7 #11 H3 7 3 1 5 0 76.135 -0.866 0.659 -1.407 0.308
TOTAL TORSION STRAIN ENERGY = 5.2028
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
28.309 5.897 18.789 -12.892 17.164 5.247
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #6 C3 #4 3.456 0.068 0.420 -0.352 -0.870 4.015 0.066
N1 #6 C4 #5 3.406 0.110 0.496 -0.387 -4.698 4.015 0.066
N2 #7 O1 #1 3.647 -0.070 0.099 -0.168 13.744 3.742 0.071
N2 #7 C4 #5 3.621 -0.006 0.278 -0.284 -4.683 4.055 0.068
N2 #7 N1 #6 2.982 0.690 1.432 -0.742 62.833 3.841 0.072
C5 #8 O1 #1 3.743 -0.067 0.081 -0.148 -7.362 3.799 0.067
C5 #8 C1 #2 3.641 -0.035 0.209 -0.244 19.545 3.984 0.068
C5 #8 N2 #7 3.066 0.641 1.347 -0.706 -35.575 3.938 0.070
O2 #9 C1 #2 4.273 -0.045 0.013 -0.058 -25.640 3.776 0.066
O2 #9 C2 #3 2.932 0.968 1.760 -0.792 -5.446 3.916 0.061
O2 #9 C4 #5 3.592 -0.034 0.180 -0.214 -2.990 3.916 0.061
O2 #9 N2 #7 3.108 0.170 0.617 -0.447 53.940 3.717 0.070
C6 #10 C1 #2 3.447 0.137 0.547 -0.410 -12.510 4.095 0.067
C6 #10 C2 #3 3.558 0.112 0.506 -0.395 -2.369 4.193 0.068
C6 #10 N1 #6 4.616 -0.042 0.011 -0.053 18.148 4.015 0.066
C6 #10 C5 #8 3.191 0.609 1.283 -0.675 -11.403 4.095 0.067
C6 #10 O2 #9 4.204 -0.052 0.024 -0.076 13.349 3.916 0.061
C7 #11 C2 #3 3.653 -0.012 0.259 -0.271 0.469 4.075 0.067
C7 #11 C4 #5 3.241 0.437 1.025 -0.588 0.354 4.075 0.067
C7 #11 N2 #7 4.314 -0.054 0.020 -0.074 -4.178 3.914 0.070
C7 #11 C6 #10 3.361 0.221 0.687 -0.465 -1.782 4.075 0.067
H1 #12 C2 #3 3.681 -0.024 0.036 -0.060 0.000 3.793 0.025
H1 #12 C3 #4 2.644 0.910 1.415 -0.505 0.000 3.793 0.025
H1 #12 C4 #5 3.001 0.176 0.401 -0.225 0.000 3.793 0.025
H1 #12 O2 #9 3.263 -0.036 0.039 -0.075 0.000 3.280 0.036
H1 #12 C6 #10 3.073 0.117 0.309 -0.193 0.000 3.793 0.025
H2 #13 C3 #4 3.352 0.004 0.114 -0.110 0.000 3.793 0.025
H2 #13 O2 #9 2.617 0.225 0.537 -0.313 0.000 3.280 0.036
H3 #14 C3 #4 3.172 0.059 0.216 -0.157 0.000 3.793 0.025
H3 #14 C4 #5 3.573 -0.020 0.052 -0.073 0.000 3.793 0.025
H3 #14 O2 #9 2.819 0.039 0.233 -0.194 0.000 3.280 0.036
H3 #14 C6 #10 3.314 0.012 0.130 -0.118 0.000 3.793 0.025
H4 #15 C1 #2 3.314 -0.033 0.031 -0.064 17.343 3.299 0.033
H4 #15 C3 #4 2.725 0.183 0.448 -0.265 0.517 3.403 0.031
H4 #15 C5 #8 2.833 0.036 0.212 -0.176 22.784 3.299 0.033
H4 #15 O2 #9 2.489 -0.019 0.015 -0.034 -29.825 2.443 0.019
H5 #16 C1 #2 2.579 0.283 0.607 -0.323 22.191 3.299 0.033
H5 #16 C3 #4 3.253 -0.029 0.055 -0.084 0.434 3.403 0.031
H5 #16 N1 #6 2.611 -0.017 0.014 -0.031 -42.423 2.561 0.018
H6 #17 O1 #1 3.376 -0.035 0.029 -0.064 -2.472 3.325 0.035
H6 #17 C3 #4 2.837 0.396 0.718 -0.322 0.186 3.793 0.025
H6 #17 C5 #8 3.002 0.088 0.277 -0.190 8.072 3.633 0.027
H6 #17 C7 #11 2.854 0.194 0.447 -0.253 1.046 3.599 0.028
H6 #17 H1 #12 2.741 -0.014 0.059 -0.073 0.000 2.970 0.022
H6 #17 H3 #14 2.503 0.043 0.174 -0.131 0.000 2.970 0.022
H7 #18 O1 #1 2.607 0.291 0.633 -0.342 -3.187 3.325 0.035
H7 #18 C1 #2 3.901 -0.024 0.011 -0.034 7.384 3.633 0.027
H7 #18 C3 #4 3.454 -0.011 0.079 -0.090 0.154 3.793 0.025
H8 #19 O1 #1 2.301 -0.014 0.046 -0.060 -9.605 2.469 0.019
H8 #19 C2 #3 3.286 -0.030 0.049 -0.079 3.417 3.403 0.031
H8 #19 C4 #5 3.630 -0.027 0.014 -0.041 2.769 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-1-P-TOLYL-TRIAZENE 981051409
New Structure Name/Conformational Index: DAFKIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR
N1 #9 N=N N2 #10 N=N N3 #11 NN=N H2 #12 HC
H3 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC
H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC
H83 #21 HC H31 #22 HNNN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1
N1 #9 9 N2 #10 9 N3 #11 10 H2 #12 5
H3 #13 5 H5 #14 5 H6 #15 5 H71 #16 5
H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5
H83 #21 5 H31 #22 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 H2 #12 0.000
H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000
H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H31 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.179 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143
C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.143 C8 #8 0.300
N1 #9 -0.179 N2 #10 -0.062 N3 #11 -0.608 H2 #12 0.150
H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000
H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000
H83 #21 0.000 H31 #22 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 18.68793
Bond Stretching 1.69323
Angle Bending 1.92360
Out-of-Plane Bending -1.45019
Stretch-Bend 0.03463
Bond Torsion
Rotatable Bonds 4.01627
Ring Bonds 0.06438
Total Torsion 4.08064
Nonbonded
vdW Repulsion 37.78563
vdW Attraction -17.74846
Net vdW 20.03717
Electrostatic -7.63116
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.218 5.573
C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.244 5.573
C1 #1 N1 #9 37 9 1 1.405 1.393 0.012 0.057 5.529
C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.217 5.573
C2 #2 H2 #12 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #3 C4 #4 37 37 0 1.400 1.374 0.026 0.259 5.573
C3 #3 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306
C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.255 5.573
C4 #4 C7 #7 37 1 0 1.500 1.486 0.014 0.069 4.957
C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.213 5.573
C5 #5 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #6 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306
C7 #7 H71 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #7 H72 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #7 H73 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 N3 #11 1 10 0 1.446 1.436 0.010 0.034 4.664
C8 #8 H81 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
N1 #9 N2 #10 9 9 0 1.247 1.243 0.004 0.008 7.256
N2 #10 N3 #11 9 10 0 1.365 1.347 0.018 0.100 4.480
N3 #11 H31 #22 10 28 0 1.015 1.015 0.000 0.000 6.663
TOTAL BOND STRAIN ENERGY = 1.6932
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.933 119.977 -1.044 0.016 0.669
C2 C1 #1 N1 37 37 9 1 119.959 121.003 -1.044 0.023 0.974
C6 C1 #1 N1 37 37 9 1 121.070 121.003 0.067 0.000 0.974
C1 C2 #2 C3 37 37 37 0 120.620 119.977 0.643 0.006 0.669
C1 C2 #2 H2 37 37 5 0 119.501 120.571 -1.070 0.014 0.563
C3 C2 #2 H2 37 37 5 0 119.877 120.571 -0.694 0.006 0.563
C2 C3 #3 C4 37 37 37 0 120.365 119.977 0.388 0.002 0.669
C2 C3 #3 H3 37 37 5 0 119.222 120.571 -1.349 0.023 0.563
C4 C3 #3 H3 37 37 5 0 120.414 120.571 -0.157 0.000 0.563
C3 C4 #4 C5 37 37 37 0 119.103 119.977 -0.874 0.011 0.669
C3 C4 #4 C7 37 37 1 0 120.428 120.419 0.009 0.000 0.803
C5 C4 #4 C7 37 37 1 0 120.419 120.419 0.000 0.000 0.803
C4 C5 #5 C6 37 37 37 0 120.340 119.977 0.363 0.002 0.669
C4 C5 #5 H5 37 37 5 0 120.454 120.571 -0.117 0.000 0.563
C6 C5 #5 H5 37 37 5 0 119.206 120.571 -1.365 0.023 0.563
C1 C6 #6 C5 37 37 37 0 120.626 119.977 0.649 0.006 0.669
C1 C6 #6 H6 37 37 5 0 119.443 120.571 -1.128 0.016 0.563
C5 C6 #6 H6 37 37 5 0 119.930 120.571 -0.641 0.005 0.563
C4 C7 #7 H71 37 1 5 0 110.894 109.491 1.403 0.027 0.627
C4 C7 #7 H72 37 1 5 0 109.987 109.491 0.496 0.003 0.627
C4 C7 #7 H73 37 1 5 0 110.897 109.491 1.406 0.027 0.627
H71 C7 #7 H72 5 1 5 0 108.880 108.836 0.044 0.000 0.516
H71 C7 #7 H73 5 1 5 0 107.228 108.836 -1.608 0.030 0.516
H72 C7 #7 H73 5 1 5 0 108.877 108.836 0.041 0.000 0.516
N3 C8 #8 H81 10 1 5 0 107.914 107.646 0.268 0.001 0.740
N3 C8 #8 H82 10 1 5 0 109.372 107.646 1.726 0.048 0.740
N3 C8 #8 H83 10 1 5 0 110.241 107.646 2.595 0.107 0.740
H81 C8 #8 H82 5 1 5 0 109.276 108.836 0.440 0.002 0.516
H81 C8 #8 H83 5 1 5 0 108.935 108.836 0.099 0.000 0.516
H82 C8 #8 H83 5 1 5 0 111.039 108.836 2.203 0.054 0.516
C1 N1 #9 N2 37 9 9 1 110.040 108.014 2.026 0.124 1.397
N1 N2 #10 N3 9 9 10 0 112.897 109.154 3.743 0.454 1.518
C8 N3 #11 N2 1 10 9 0 121.439 117.005 4.434 0.473 1.132
C8 N3 #11 H31 1 10 28 0 116.454 120.066 -3.612 0.162 0.552
N2 N3 #11 H31 9 10 28 0 110.603 114.501 -3.898 0.257 0.751
TOTAL ANGLE STRAIN ENERGY = 1.9236
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.933 -1.044 0.024 0.026 -0.411
C6 C1 #1 C2 37 37 37 0 118.933 -1.044 0.025 0.027 -0.411
C2 C1 #1 N1 37 37 9 1 119.959 -1.044 0.024 -0.019 0.300
N1 C1 #1 C2 9 37 37 1 119.959 -1.044 0.012 -0.010 0.300
C6 C1 #1 N1 37 37 9 1 121.070 0.067 0.025 0.001 0.300
N1 C1 #1 C6 9 37 37 1 121.070 0.067 0.012 0.001 0.300
C1 C2 #2 C3 37 37 37 0 120.620 0.643 0.024 -0.016 -0.411
C3 C2 #2 C1 37 37 37 0 120.620 0.643 0.024 -0.016 -0.411
C1 C2 #2 H2 37 37 5 0 119.501 -1.070 0.024 -0.016 0.250
H2 C2 #2 C1 5 37 37 0 119.501 -1.070 0.003 -0.002 0.279
C3 C2 #2 H2 37 37 5 0 119.877 -0.694 0.024 -0.010 0.250
H2 C2 #2 C3 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279
C2 C3 #3 C4 37 37 37 0 120.365 0.388 0.024 -0.010 -0.411
C4 C3 #3 C2 37 37 37 0 120.365 0.388 0.026 -0.010 -0.411
C2 C3 #3 H3 37 37 5 0 119.222 -1.349 0.024 -0.020 0.250
H3 C3 #3 C2 5 37 37 0 119.222 -1.349 0.004 -0.003 0.279
C4 C3 #3 H3 37 37 5 0 120.414 -0.157 0.026 -0.003 0.250
H3 C3 #3 C4 5 37 37 0 120.414 -0.157 0.004 0.000 0.279
C3 C4 #4 C5 37 37 37 0 119.103 -0.874 0.026 0.024 -0.411
C5 C4 #4 C3 37 37 37 0 119.103 -0.874 0.026 0.023 -0.411
C3 C4 #4 C7 37 37 1 0 120.428 0.009 0.026 0.000 0.311
C7 C4 #4 C3 1 37 37 0 120.428 0.009 0.014 0.000 0.485
C5 C4 #4 C7 37 37 1 0 120.419 0.000 0.026 0.000 0.311
C7 C4 #4 C5 1 37 37 0 120.419 0.000 0.014 0.000 0.485
C4 C5 #5 C6 37 37 37 0 120.340 0.363 0.026 -0.010 -0.411
C6 C5 #5 C4 37 37 37 0 120.340 0.363 0.024 -0.009 -0.411
C4 C5 #5 H5 37 37 5 0 120.454 -0.117 0.026 -0.002 0.250
H5 C5 #5 C4 5 37 37 0 120.454 -0.117 0.004 0.000 0.279
C6 C5 #5 H5 37 37 5 0 119.206 -1.365 0.024 -0.020 0.250
H5 C5 #5 C6 5 37 37 0 119.206 -1.365 0.004 -0.003 0.279
C1 C6 #6 C5 37 37 37 0 120.626 0.649 0.025 -0.017 -0.411
C5 C6 #6 C1 37 37 37 0 120.626 0.649 0.024 -0.016 -0.411
C1 C6 #6 H6 37 37 5 0 119.443 -1.128 0.025 -0.018 0.250
H6 C6 #6 C1 5 37 37 0 119.443 -1.128 0.003 -0.002 0.279
C5 C6 #6 H6 37 37 5 0 119.930 -0.641 0.024 -0.009 0.250
H6 C6 #6 C5 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279
C4 C7 #7 H71 37 1 5 0 110.894 1.403 0.014 0.014 0.287
H71 C7 #7 C4 5 1 37 0 110.894 1.403 0.002 0.001 0.074
C4 C7 #7 H72 37 1 5 0 109.987 0.496 0.014 0.005 0.287
H72 C7 #7 C4 5 1 37 0 109.987 0.496 0.001 0.000 0.074
C4 C7 #7 H73 37 1 5 0 110.897 1.406 0.014 0.014 0.287
H73 C7 #7 C4 5 1 37 0 110.897 1.406 0.002 0.001 0.074
H71 C7 #7 H72 5 1 5 0 108.880 0.044 0.002 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.880 0.044 0.001 0.000 0.115
H71 C7 #7 H73 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115
H73 C7 #7 H71 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115
H72 C7 #7 H73 5 1 5 0 108.877 0.041 0.001 0.000 0.115
H73 C7 #7 H72 5 1 5 0 108.877 0.041 0.002 0.000 0.115
N3 C8 #8 H81 10 1 5 0 107.914 0.268 0.010 0.002 0.261
H81 C8 #8 N3 5 1 10 0 107.914 0.268 0.000 0.000 0.043
N3 C8 #8 H82 10 1 5 0 109.372 1.726 0.010 0.012 0.261
H82 C8 #8 N3 5 1 10 0 109.372 1.726 0.000 0.000 0.043
N3 C8 #8 H83 10 1 5 0 110.241 2.595 0.010 0.017 0.261
H83 C8 #8 N3 5 1 10 0 110.241 2.595 0.000 0.000 0.043
H81 C8 #8 H82 5 1 5 0 109.276 0.440 0.000 0.000 0.115
H82 C8 #8 H81 5 1 5 0 109.276 0.440 0.000 0.000 0.115
H81 C8 #8 H83 5 1 5 0 108.935 0.099 0.000 0.000 0.115
H83 C8 #8 H81 5 1 5 0 108.935 0.099 0.000 0.000 0.115
H82 C8 #8 H83 5 1 5 0 111.039 2.203 0.000 0.000 0.115
H83 C8 #8 H82 5 1 5 0 111.039 2.203 0.000 0.000 0.115
C1 N1 #9 N2 37 9 9 2 110.040 2.026 0.012 0.019 0.300
N2 N1 #9 C1 9 9 37 2 110.040 2.026 0.004 0.006 0.300
N1 N2 #10 N3 9 9 10 0 112.897 3.743 0.004 0.011 0.300
N3 N2 #10 N1 10 9 9 0 112.897 3.743 0.018 0.050 0.300
C8 N3 #11 N2 1 10 9 0 121.439 4.434 0.010 0.034 0.300
N2 N3 #11 C8 9 10 1 0 121.439 4.434 0.018 0.060 0.300
C8 N3 #11 H31 1 10 28 0 116.454 -3.612 0.010 -0.014 0.155
H31 N3 #11 C8 28 10 1 0 116.454 -3.612 0.000 0.000 -0.051
N2 N3 #11 H31 9 10 28 0 110.603 -3.898 0.018 -0.053 0.300
H31 N3 #11 N2 28 10 9 0 110.603 -3.898 0.000 0.000 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0346
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 N1 #9 37 37 37 9 1.911 0.003 0.035
C2 C1 N1 C6 #6 37 37 9 37 -1.931 0.003 0.035
C6 C1 N1 C2 #2 37 37 9 37 1.953 0.003 0.035
C1 C2 C3 H2 #12 37 37 37 5 0.340 0.000 0.015
C1 C2 H2 C3 #3 37 37 5 37 -0.336 0.000 0.015
C3 C2 H2 C1 #1 37 37 5 37 0.338 0.000 0.015
C2 C3 C4 H3 #13 37 37 37 5 -0.122 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.121 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.122 0.000 0.015
C3 C4 C5 C7 #7 37 37 37 1 2.223 0.004 0.040
C3 C4 C7 C5 #5 37 37 1 37 -2.252 0.004 0.040
C5 C4 C7 C3 #3 37 37 1 37 2.252 0.004 0.040
C4 C5 C6 H5 #14 37 37 37 5 -0.130 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.130 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 -0.128 0.000 0.015
C1 C6 C5 H6 #15 37 37 37 5 -0.265 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.262 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 -0.263 0.000 0.015
C8 N3 N2 H31 #22 1 10 9 28 -35.221 -0.544 -0.020
C8 N3 H31 N2 #10 1 10 28 9 33.340 -0.487 -0.020
N2 N3 H31 C8 #8 9 10 28 1 -31.714 -0.441 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4502
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.938 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.202 0.001 0.000 7.000 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.932 0.002 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.216 0.001 0.000 7.000 0.000
C1 N1 #9 N2 #10 N3 37 9 9 10 0 -179.334 0.002 0.000 12.000 0.000
C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.796 0.001 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 -179.508 0.001 0.000 7.000 0.000
C2 C1 #1 N1 #9 N2 37 37 9 9 1 -105.079 1.678 0.000 1.800 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.048 0.002 0.000 7.000 0.000
C2 C3 #3 C4 #4 C7 37 37 37 1 0 -178.470 0.005 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.798 0.001 0.000 7.000 0.000
C3 C2 #2 C1 #1 N1 37 37 37 9 0 -178.592 0.004 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.045 0.002 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.106 0.002 0.000 7.000 0.000
C3 C4 #4 C7 #7 H71 37 37 1 5 0 -31.791 0.061 0.000 -0.420 0.391
C3 C4 #4 C7 #7 H72 37 37 1 5 0 88.701 -0.238 0.000 -0.420 0.391
C3 C4 #4 C7 #7 H73 37 37 1 5 0 -150.809 0.087 0.000 -0.420 0.391
C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.454 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.373 0.001 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.094 0.002 0.000 7.000 0.000
C5 C4 #4 C7 #7 H71 37 37 1 5 0 150.821 0.087 0.000 -0.420 0.391
C5 C4 #4 C7 #7 H72 37 37 1 5 0 -88.687 -0.238 0.000 -0.420 0.391
C5 C4 #4 C7 #7 H73 37 37 1 5 0 31.803 0.060 0.000 -0.420 0.391
C5 C6 #6 C1 #1 N1 37 37 37 9 0 178.564 0.004 0.000 7.000 0.000
C6 C1 #1 C2 #2 H2 37 37 37 5 0 179.593 0.000 0.000 7.000 0.000
C6 C1 #1 N1 #9 N2 37 37 9 9 1 77.175 1.711 0.000 1.800 0.000
C6 C5 #5 C4 #4 C7 37 37 37 1 0 178.467 0.005 0.000 7.000 0.000
C7 C4 #4 C3 #3 H3 1 37 37 5 0 1.671 0.006 0.000 7.000 0.000
C7 C4 #4 C5 #5 H5 1 37 37 5 0 -1.683 0.006 0.000 7.000 0.000
C8 N3 #11 N2 #10 N1 1 10 9 9 0 -27.853 1.310 0.000 6.000 0.000
N1 C1 #1 C2 #2 H2 9 37 37 5 0 1.799 0.007 0.000 7.000 0.000
N1 C1 #1 C6 #6 H6 9 37 37 5 0 -1.740 0.006 0.000 7.000 0.000
N1 N2 #10 N3 #11 H31 9 9 10 28 0 -169.819 0.187 0.000 6.000 0.000
N2 N3 #11 C8 #8 H81 9 10 1 5 0 -178.182 0.001 0.000 0.000 0.300
N2 N3 #11 C8 #8 H82 9 10 1 5 0 -59.403 0.000 0.000 0.000 0.300
N2 N3 #11 C8 #8 H83 9 10 1 5 0 62.958 0.002 0.000 0.000 0.300
H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.406 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000
H81 C8 #8 N3 #11 H31 5 1 10 28 0 -38.286 -0.470 -0.616 0.000 0.274
H82 C8 #8 N3 #11 H31 5 1 10 28 0 80.493 -0.287 -0.616 0.000 0.274
H83 C8 #8 N3 #11 H31 5 1 10 28 0 -157.146 0.063 -0.616 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 4.0806
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.422 20.037 37.786 -17.748 -7.631 4.016
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.818 3.657 5.416 -1.759 -2.231 4.193 0.068
C5 #5 C2 #2 2.788 4.059 5.941 -1.882 1.975 4.193 0.068
C6 #6 C3 #3 2.787 4.069 5.954 -1.885 1.975 4.193 0.068
C7 #7 C1 #1 4.317 -0.060 0.032 -0.091 1.953 4.075 0.067
C7 #7 C2 #2 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067
C7 #7 C6 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067
C8 #8 C1 #1 4.051 -0.067 0.072 -0.138 4.350 4.075 0.067
N1 #9 C3 #3 3.710 -0.043 0.179 -0.222 1.779 4.015 0.066
N1 #9 C4 #4 4.222 -0.061 0.035 -0.095 1.996 4.015 0.066
N1 #9 C5 #5 3.719 -0.045 0.174 -0.219 1.774 4.015 0.066
N1 #9 C8 #8 2.668 2.858 4.378 -1.520 -4.922 3.867 0.069
N2 #10 C2 #2 3.159 0.519 1.148 -0.629 0.722 4.015 0.066
N2 #10 C3 #3 4.373 -0.054 0.022 -0.076 0.698 4.015 0.066
N2 #10 C5 #5 4.225 -0.061 0.034 -0.095 0.722 4.015 0.066
N2 #10 C6 #6 2.952 1.335 2.306 -0.972 0.772 4.015 0.066
N3 #11 C1 #1 3.428 0.125 0.530 -0.405 -7.796 4.055 0.068
N3 #11 C2 #2 4.356 -0.058 0.027 -0.085 6.874 4.055 0.068
N3 #11 C6 #6 4.199 -0.065 0.043 -0.108 7.129 4.055 0.068
H2 #12 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H2 #12 C5 #5 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H2 #12 C6 #6 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H2 #12 N1 #9 2.649 0.412 0.783 -0.371 -2.478 3.489 0.031
H2 #12 N2 #10 3.337 -0.029 0.055 -0.083 -0.912 3.489 0.031
H3 #13 C1 #1 3.407 -0.005 0.094 -0.099 1.935 3.793 0.025
H3 #13 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H3 #13 C6 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H3 #13 C7 #7 2.734 0.368 0.702 -0.333 1.926 3.599 0.028
H3 #13 H2 #12 2.470 0.060 0.202 -0.143 2.224 2.970 0.022
H5 #14 C1 #1 3.408 -0.005 0.093 -0.099 1.934 3.793 0.025
H5 #14 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H5 #14 C3 #3 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H5 #14 C7 #7 2.734 0.368 0.701 -0.333 1.926 3.599 0.028
H6 #15 C2 #2 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H6 #15 C3 #3 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H6 #15 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025
H6 #15 N1 #9 2.671 0.366 0.718 -0.352 -2.457 3.489 0.031
H6 #15 N2 #10 2.978 0.042 0.217 -0.174 -1.020 3.489 0.031
H6 #15 H5 #14 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
H71 #16 C2 #2 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025
H71 #16 C3 #3 2.676 0.796 1.263 -0.467 0.000 3.793 0.025
H71 #16 C5 #5 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H71 #16 H3 #13 2.491 0.049 0.184 -0.135 0.000 2.970 0.022
H72 #17 C3 #3 3.022 0.157 0.371 -0.215 0.000 3.793 0.025
H72 #17 C5 #5 3.022 0.157 0.372 -0.215 0.000 3.793 0.025
H72 #17 H3 #13 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H72 #17 H5 #14 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H73 #18 C3 #3 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H73 #18 C5 #5 2.676 0.797 1.264 -0.467 0.000 3.793 0.025
H73 #18 C6 #6 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025
H73 #18 H5 #14 2.491 0.048 0.184 -0.135 0.000 2.970 0.022
H81 #19 N1 #9 3.711 -0.028 0.014 -0.042 0.000 3.489 0.031
H81 #19 N2 #10 3.329 -0.028 0.056 -0.085 0.000 3.489 0.031
H82 #20 N1 #9 2.859 0.118 0.346 -0.227 0.000 3.489 0.031
H82 #20 N2 #10 2.748 0.240 0.533 -0.293 0.000 3.489 0.031
H83 #21 C1 #1 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025
H83 #21 N1 #9 2.556 0.652 1.118 -0.466 0.000 3.489 0.031
H83 #21 N2 #10 2.785 0.193 0.462 -0.269 0.000 3.489 0.031
H31 #22 H81 #19 2.327 0.055 0.193 -0.138 0.000 2.792 0.021
H31 #22 H82 #20 2.587 -0.014 0.055 -0.070 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) 981051409
New Structure Name/Conformational Index: DAFPUV
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR O2 #2 O2N O3 #3 O2N N1 #4 N5A
N2 #5 N5A N3 #6 NO2 N4 #7 NC=N C1 #8 C5B
C2 #9 C5B H1 #10 HNCN H2 #11 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 O2 #2 32 O3 #3 32 N1 #4 65
N2 #5 65 N3 #6 45 N4 #7 40 C1 #8 64
C2 #9 64 H1 #10 28 H2 #11 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000
C2 #9 0.000 H1 #10 0.000 H2 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410
N2 #5 -0.410 N3 #6 0.961 N4 #7 -0.883 C1 #8 0.368
C2 #9 0.372 H1 #10 0.400 H2 #11 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.94968
Bond Stretching 0.24317
Angle Bending 6.19038
Out-of-Plane Bending -0.23655
Stretch-Bend 0.17012
Bond Torsion
Rotatable Bonds 0.94339
Ring Bonds 0.00820
Total Torsion 0.95158
Nonbonded
vdW Repulsion 10.21285
vdW Attraction -5.93369
Net vdW 4.27916
Electrostatic 20.35182
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #4 59 65 0 1.395 1.388 0.007 0.016 4.756
O1 #1 N2 #5 59 65 0 1.392 1.388 0.004 0.006 4.756
O2 #2 N3 #6 32 45 0 1.242 1.233 0.009 0.052 9.420
O3 #3 N3 #6 32 45 0 1.239 1.233 0.006 0.026 9.420
N1 #4 C1 #8 65 64 0 1.337 1.335 0.002 0.002 8.258
N2 #5 C2 #9 65 64 0 1.334 1.335 -0.001 0.001 8.258
N3 #6 C1 #8 45 64 0 1.429 1.413 0.016 0.094 5.076
N4 #7 C2 #9 40 64 0 1.350 1.351 -0.001 0.001 6.644
N4 #7 H1 #10 40 28 0 1.016 1.018 -0.002 0.002 6.576
N4 #7 H2 #11 40 28 0 1.019 1.018 0.001 0.001 6.576
C1 #8 C2 #9 64 64 0 1.406 1.418 -0.012 0.043 4.313
TOTAL BOND STRAIN ENERGY = 0.2432
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 N2 65 59 65 0 111.401 107.683 3.718 0.518 1.754
O1 N1 #4 C1 59 65 64 0 103.735 103.452 0.283 0.003 1.788
O1 N2 #5 C2 59 65 64 0 105.635 103.452 2.183 0.184 1.788
O2 N3 #6 O3 32 45 32 0 124.923 128.036 -3.113 0.318 1.467
O2 N3 #6 C1 32 45 64 0 116.510 116.908 -0.398 0.005 1.330
O3 N3 #6 C1 32 45 64 0 118.567 116.908 1.659 0.079 1.330
C2 N4 #7 H1 64 40 28 0 118.905 117.057 1.848 0.049 0.659
C2 N4 #7 H2 64 40 28 0 121.678 117.057 4.621 0.299 0.659
H1 N4 #7 H2 28 40 28 0 114.145 109.160 4.985 0.294 0.560
N1 C1 #8 N3 65 64 45 0 118.790 110.521 8.269 1.802 1.276
N1 C1 #8 C2 65 64 64 0 110.992 113.570 -2.578 0.136 0.916
N3 C1 #8 C2 45 64 64 0 130.211 123.014 7.197 0.993 0.921
N2 C2 #9 N4 65 64 40 0 123.888 129.125 -5.237 0.597 0.958
N2 C2 #9 C1 65 64 64 0 108.235 113.570 -5.335 0.593 0.916
N4 C2 #9 C1 40 64 64 0 127.878 123.853 4.025 0.320 0.928
TOTAL ANGLE STRAIN ENERGY = 6.1904
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 N2 65 59 65 0 111.401 3.718 0.007 0.019 0.300
N2 O1 #1 N1 65 59 65 0 111.401 3.718 0.004 0.012 0.300
O1 N1 #4 C1 59 65 64 0 103.735 0.283 0.007 0.006 1.177
C1 N1 #4 O1 64 65 59 0 103.735 0.283 0.002 0.001 0.594
O1 N2 #5 C2 59 65 64 0 105.635 2.183 0.004 0.028 1.177
C2 N2 #5 O1 64 65 59 0 105.635 2.183 -0.001 -0.005 0.594
O2 N3 #6 O3 32 45 32 0 124.923 -3.113 0.009 -0.021 0.300
O3 N3 #6 O2 32 45 32 0 124.923 -3.113 0.006 -0.015 0.300
O2 N3 #6 C1 32 45 64 0 116.510 -0.398 0.009 -0.003 0.300
C1 N3 #6 O2 64 45 32 0 116.510 -0.398 0.016 -0.005 0.300
O3 N3 #6 C1 32 45 64 0 118.567 1.659 0.006 0.008 0.300
C1 N3 #6 O3 64 45 32 0 118.567 1.659 0.016 0.020 0.300
C2 N4 #7 H1 64 40 28 0 118.905 1.848 -0.001 -0.002 0.300
H1 N4 #7 C2 28 40 64 0 118.905 1.848 -0.002 -0.001 0.100
C2 N4 #7 H2 64 40 28 0 121.678 4.621 -0.001 -0.004 0.300
H2 N4 #7 C2 28 40 64 0 121.678 4.621 0.001 0.001 0.100
H1 N4 #7 H2 28 40 28 0 114.145 4.985 -0.002 -0.002 0.094
H2 N4 #7 H1 28 40 28 0 114.145 4.985 0.001 0.002 0.094
N1 C1 #8 N3 65 64 45 0 118.790 8.269 0.002 0.010 0.300
N3 C1 #8 N1 45 64 65 0 118.790 8.269 0.016 0.101 0.300
N1 C1 #8 C2 65 64 64 0 110.992 -2.578 0.002 -0.004 0.403
C2 C1 #8 N1 64 64 65 0 110.992 -2.578 -0.012 0.006 0.079
N3 C1 #8 C2 45 64 64 0 130.211 7.197 0.016 0.088 0.300
C2 C1 #8 N3 64 64 45 0 130.211 7.197 -0.012 -0.063 0.300
N2 C2 #9 N4 65 64 40 0 123.888 -5.237 -0.001 0.006 0.300
N4 C2 #9 N2 40 64 65 0 123.888 -5.237 -0.001 0.005 0.300
N2 C2 #9 C1 65 64 64 0 108.235 -5.335 -0.001 0.008 0.403
C1 C2 #9 N2 64 64 65 0 108.235 -5.335 -0.012 0.012 0.079
N4 C2 #9 C1 40 64 64 0 127.878 4.025 -0.001 -0.003 0.300
C1 C2 #9 N4 64 64 40 0 127.878 4.025 -0.012 -0.035 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1701
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 N3 O3 C1 #8 32 45 32 64 0.161 0.000 0.150
O2 N3 C1 O3 #3 32 45 64 32 -0.148 0.000 0.150
O3 N3 C1 O2 #2 32 45 64 32 0.151 0.000 0.150
C2 N4 H1 H2 #11 64 40 28 28 22.855 -0.080 -0.007
C2 N4 H2 H1 #10 64 40 28 28 -23.549 -0.085 -0.007
H1 N4 H2 C2 #9 28 40 28 64 21.877 -0.073 -0.007
N1 C1 N3 C2 #9 65 64 45 64 -0.821 0.001 0.040
N1 C1 C2 N3 #6 65 64 64 45 0.770 0.001 0.040
N3 C1 C2 N1 #4 45 64 64 65 -0.942 0.001 0.040
N2 C2 N4 C1 #8 65 64 40 64 -0.114 0.000 0.040
N2 C2 C1 N4 #7 65 64 64 40 0.099 0.000 0.040
N4 C2 C1 N2 #5 40 64 64 65 -0.119 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2366
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #4 C1 #8 N3 59 65 64 45 0 -179.293 0.001 0.000 7.000 0.000
O1 N1 #4 C1 #8 C2 59 65 64 64 0 -0.172 0.000 0.000 7.000 0.000
O1 N2 #5 C2 #9 N4 59 65 64 40 0 -179.579 0.000 0.000 7.000 0.000
O1 N2 #5 C2 #9 C1 59 65 64 64 0 0.302 0.000 0.000 7.000 0.000
O2 N3 #6 C1 #8 N1 32 45 64 65 0 171.190 0.042 0.000 1.800 0.000
O2 N3 #6 C1 #8 C2 32 45 64 64 0 -7.735 0.033 0.000 1.800 0.000
O3 N3 #6 C1 #8 N1 32 45 64 65 0 -8.642 0.041 0.000 1.800 0.000
O3 N3 #6 C1 #8 C2 32 45 64 64 0 172.433 0.031 0.000 1.800 0.000
N1 O1 #1 N2 #5 C2 65 59 65 64 0 -0.426 0.000 0.000 7.000 0.000
N1 C1 #8 C2 #9 N2 65 64 64 65 0 -0.084 0.000 0.000 7.000 0.000
N1 C1 #8 C2 #9 N4 65 64 64 40 0 179.790 0.000 0.000 7.000 0.000
N2 O1 #1 N1 #4 C1 65 59 65 64 0 0.368 0.000 0.000 7.000 0.000
N2 C2 #9 N4 #7 H1 65 64 40 28 0 -12.763 0.176 0.000 3.600 0.000
N2 C2 #9 N4 #7 H2 65 64 40 28 0 -165.608 0.222 0.000 3.600 0.000
N2 C2 #9 C1 #8 N3 65 64 64 45 0 178.907 0.003 0.000 7.000 0.000
N3 C1 #8 C2 #9 N4 45 64 64 40 0 -1.219 0.003 0.000 7.000 0.000
C1 C2 #9 N4 #7 H1 64 64 40 28 0 167.381 0.172 0.000 3.600 0.000
C1 C2 #9 N4 #7 H2 64 64 40 28 0 14.536 0.227 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 0.9516
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.574 4.279 10.213 -5.934 20.352 0.943
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O1 #1 4.025 -0.052 0.015 -0.068 -10.245 3.559 0.076
N1 #4 O2 #2 3.476 -0.046 0.198 -0.244 15.048 3.767 0.072
N1 #4 O3 #3 2.672 2.202 3.528 -1.326 19.491 3.767 0.072
N2 #5 O2 #2 4.163 -0.055 0.020 -0.075 16.791 3.767 0.072
N3 #6 O1 #1 3.514 -0.043 0.182 -0.225 16.236 3.805 0.067
N3 #6 N2 #5 3.620 -0.036 0.222 -0.259 -26.720 3.962 0.072
N4 #7 O1 #1 3.481 -0.055 0.160 -0.215 -15.060 3.717 0.070
N4 #7 O2 #2 2.921 0.706 1.457 -0.751 51.325 3.767 0.072
N4 #7 O3 #3 4.371 -0.044 0.010 -0.054 34.485 3.767 0.072
N4 #7 N1 #4 3.566 -0.040 0.214 -0.254 24.916 3.890 0.072
N4 #7 N3 #6 3.158 0.454 1.079 -0.625 -65.878 3.962 0.072
C2 #9 O2 #2 2.895 1.361 2.328 -0.967 -16.347 3.955 0.064
C2 #9 O3 #3 3.639 -0.038 0.183 -0.222 -13.054 3.955 0.064
H1 #10 N2 #5 2.603 -0.017 0.017 -0.034 -15.384 2.602 0.017
H1 #10 C1 #8 3.356 -0.031 0.037 -0.069 10.757 3.403 0.031
H2 #11 O2 #2 2.351 -0.016 0.039 -0.055 -28.768 2.494 0.019
H2 #11 N3 #6 2.974 -0.005 0.133 -0.138 42.215 3.321 0.034
H2 #11 C1 #8 2.770 0.136 0.374 -0.238 12.991 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C) 981051409
New Structure Name/Conformational Index: DAGTUA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N S2 #2 SO2N O1 #3 OR O2 #4 O2S
O3 #5 OR O4 #6 O2S O5 #7 O2S O6 #8 O2S
N1 #9 NSO2 N2 #10 NSO2 C1 #11 CR C2 #12 CR
C3 #13 CR C4 #14 CR H1 #15 HC H2 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC
H11 #25 HC H12 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 32
O3 #5 6 O4 #6 32 O5 #7 32 O6 #8 32
N1 #9 43 N2 #10 43 C1 #11 1 C2 #12 1
C3 #13 1 C4 #14 1 H1 #15 5 H2 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5
H11 #25 5 H12 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000
N1 #9 0.000 N2 #10 0.000 C1 #11 0.000 C2 #12 0.000
C3 #13 0.000 C4 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 S2 #2 1.333 O1 #3 -0.197 O2 #4 -0.650
O3 #5 -0.197 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650
N1 #9 -0.221 N2 #10 -0.221 C1 #11 0.105 C2 #12 0.105
C3 #13 0.280 C4 #14 0.280 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000
H11 #25 0.000 H12 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.93413
Bond Stretching 1.28893
Angle Bending 3.90293
Out-of-Plane Bending 0.00000
Stretch-Bend 1.59306
Bond Torsion
Rotatable Bonds 4.82068
Ring Bonds 0.00000
Total Torsion 4.82068
Nonbonded
vdW Repulsion 34.56979
vdW Attraction -25.46060
Net vdW 9.10919
Electrostatic 45.21933
RMS gradient = 2.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O4 #6 18 32 0 1.452 1.450 0.002 0.002 10.748
S1 #1 O5 #7 18 32 0 1.448 1.450 -0.002 0.003 10.748
S1 #1 N2 #10 18 43 0 1.750 1.710 0.040 0.346 3.301
S1 #1 C1 #11 18 1 0 1.784 1.772 0.012 0.033 3.258
S2 #2 O2 #4 18 32 0 1.452 1.450 0.002 0.002 10.748
S2 #2 O6 #8 18 32 0 1.448 1.450 -0.002 0.003 10.748
S2 #2 N1 #9 18 43 0 1.750 1.710 0.040 0.346 3.301
S2 #2 C2 #12 18 1 0 1.784 1.772 0.012 0.033 3.258
O1 #3 N1 #9 6 43 0 1.447 1.426 0.021 0.120 3.937
O1 #3 C3 #13 6 1 0 1.425 1.418 0.007 0.016 5.047
O3 #5 N2 #10 6 43 0 1.447 1.426 0.021 0.120 3.937
O3 #5 C4 #14 6 1 0 1.425 1.418 0.007 0.015 5.047
N1 #9 N2 #10 43 43 0 1.390 1.361 0.029 0.243 4.211
C1 #11 H1 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #11 H2 #16 1 5 0 1.091 1.093 -0.002 0.002 4.766
C1 #11 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #12 H4 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766
C2 #12 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #12 H6 #20 1 5 0 1.091 1.093 -0.002 0.002 4.766
C3 #13 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #13 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #14 H12 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.2889
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O4 S1 #1 O5 32 18 32 0 120.902 120.924 -0.022 0.000 1.569
O4 S1 #1 N2 32 18 43 0 108.093 108.548 -0.455 0.007 1.569
O4 S1 #1 C1 32 18 1 0 107.412 107.066 0.346 0.004 1.446
O5 S1 #1 N2 32 18 43 0 110.441 108.548 1.893 0.122 1.569
O5 S1 #1 C1 32 18 1 0 106.547 107.066 -0.519 0.009 1.446
N2 S1 #1 C1 43 18 1 0 101.700 98.014 3.686 0.420 1.449
O2 S2 #2 O6 32 18 32 0 120.901 120.924 -0.023 0.000 1.569
O2 S2 #2 N1 32 18 43 0 108.091 108.548 -0.457 0.007 1.569
O2 S2 #2 C2 32 18 1 0 107.409 107.066 0.343 0.004 1.446
O6 S2 #2 N1 32 18 43 0 110.445 108.548 1.897 0.122 1.569
O6 S2 #2 C2 32 18 1 0 106.549 107.066 -0.517 0.008 1.446
N1 S2 #2 C2 43 18 1 0 101.698 98.014 3.684 0.420 1.449
N1 O1 #3 C3 43 6 1 0 108.021 105.462 2.559 0.232 1.642
N2 O3 #5 C4 43 6 1 0 108.025 105.462 2.563 0.232 1.642
S2 N1 #9 O1 18 43 6 0 106.343 104.311 2.032 0.149 1.673
S2 N1 #9 N2 18 43 43 0 111.380 109.036 2.344 0.163 1.379
O1 N1 #9 N2 6 43 43 0 111.864 108.652 3.212 0.355 1.603
S1 N2 #10 O3 18 43 6 0 106.343 104.311 2.032 0.149 1.673
S1 N2 #10 N1 18 43 43 0 111.381 109.036 2.345 0.164 1.379
O3 N2 #10 N1 6 43 43 0 111.870 108.652 3.218 0.356 1.603
S1 C1 #11 H1 18 1 5 0 109.349 106.855 2.494 0.089 0.663
S1 C1 #11 H2 18 1 5 0 109.955 106.855 3.100 0.137 0.663
S1 C1 #11 H3 18 1 5 0 107.471 106.855 0.616 0.005 0.663
H1 C1 #11 H2 5 1 5 0 111.502 108.836 2.666 0.079 0.516
H1 C1 #11 H3 5 1 5 0 109.302 108.836 0.466 0.002 0.516
H2 C1 #11 H3 5 1 5 0 109.172 108.836 0.336 0.001 0.516
S2 C2 #12 H4 18 1 5 0 109.350 106.855 2.495 0.089 0.663
S2 C2 #12 H5 18 1 5 0 107.471 106.855 0.616 0.005 0.663
S2 C2 #12 H6 18 1 5 0 109.956 106.855 3.101 0.137 0.663
H4 C2 #12 H5 5 1 5 0 109.303 108.836 0.467 0.002 0.516
H4 C2 #12 H6 5 1 5 0 111.500 108.836 2.664 0.079 0.516
H5 C2 #12 H6 5 1 5 0 109.170 108.836 0.334 0.001 0.516
O1 C3 #13 H7 6 1 5 0 108.177 108.577 -0.400 0.003 0.781
O1 C3 #13 H8 6 1 5 0 110.152 108.577 1.575 0.042 0.781
O1 C3 #13 H9 6 1 5 0 111.142 108.577 2.565 0.111 0.781
H7 C3 #13 H8 5 1 5 0 108.554 108.836 -0.282 0.001 0.516
H7 C3 #13 H9 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H8 C3 #13 H9 5 1 5 0 110.158 108.836 1.322 0.020 0.516
O3 C4 #14 H10 6 1 5 0 108.179 108.577 -0.398 0.003 0.781
O3 C4 #14 H11 6 1 5 0 110.152 108.577 1.575 0.042 0.781
O3 C4 #14 H12 6 1 5 0 111.142 108.577 2.565 0.111 0.781
H10 C4 #14 H11 5 1 5 0 108.550 108.836 -0.286 0.001 0.516
H10 C4 #14 H12 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
H11 C4 #14 H12 5 1 5 0 110.159 108.836 1.323 0.020 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9029
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O4 S1 #1 O5 32 18 32 0 120.902 -0.022 0.002 0.000 0.404
O5 S1 #1 O4 32 18 32 0 120.902 -0.022 -0.002 0.000 0.404
O4 S1 #1 N2 32 18 43 0 108.093 -0.455 0.002 -0.001 0.384
N2 S1 #1 O4 43 18 32 0 108.093 -0.455 0.040 -0.013 0.281
O4 S1 #1 C1 32 18 1 0 107.412 0.346 0.002 0.001 0.390
C1 S1 #1 O4 1 18 32 0 107.412 0.346 0.012 -0.001 -0.091
O5 S1 #1 N2 32 18 43 0 110.441 1.893 -0.002 -0.004 0.384
N2 S1 #1 O5 43 18 32 0 110.441 1.893 0.040 0.053 0.281
O5 S1 #1 C1 32 18 1 0 106.547 -0.519 -0.002 0.001 0.390
C1 S1 #1 O5 1 18 32 0 106.547 -0.519 0.012 0.001 -0.091
N2 S1 #1 C1 43 18 1 0 101.700 3.686 0.040 0.223 0.607
C1 S1 #1 N2 1 18 43 0 101.700 3.686 0.012 -0.001 -0.008
O2 S2 #2 O6 32 18 32 0 120.901 -0.023 0.002 0.000 0.404
O6 S2 #2 O2 32 18 32 0 120.901 -0.023 -0.002 0.000 0.404
O2 S2 #2 N1 32 18 43 0 108.091 -0.457 0.002 -0.001 0.384
N1 S2 #2 O2 43 18 32 0 108.091 -0.457 0.040 -0.013 0.281
O2 S2 #2 C2 32 18 1 0 107.409 0.343 0.002 0.001 0.390
C2 S2 #2 O2 1 18 32 0 107.409 0.343 0.012 -0.001 -0.091
O6 S2 #2 N1 32 18 43 0 110.445 1.897 -0.002 -0.004 0.384
N1 S2 #2 O6 43 18 32 0 110.445 1.897 0.040 0.053 0.281
O6 S2 #2 C2 32 18 1 0 106.549 -0.517 -0.002 0.001 0.390
C2 S2 #2 O6 1 18 32 0 106.549 -0.517 0.012 0.001 -0.091
N1 S2 #2 C2 43 18 1 0 101.698 3.684 0.040 0.223 0.607
C2 S2 #2 N1 1 18 43 0 101.698 3.684 0.012 -0.001 -0.008
N1 O1 #3 C3 43 6 1 0 108.021 2.559 0.021 0.040 0.300
C3 O1 #3 N1 1 6 43 0 108.021 2.559 0.007 0.013 0.300
N2 O3 #5 C4 43 6 1 0 108.025 2.563 0.021 0.041 0.300
C4 O3 #5 N2 1 6 43 0 108.025 2.563 0.007 0.013 0.300
S2 N1 #9 O1 18 43 6 0 106.343 2.032 0.040 0.101 0.500
O1 N1 #9 S2 6 43 18 0 106.343 2.032 0.021 0.032 0.300
S2 N1 #9 N2 18 43 43 0 111.380 2.344 0.040 0.117 0.500
N2 N1 #9 S2 43 43 18 0 111.380 2.344 0.029 0.051 0.300
O1 N1 #9 N2 6 43 43 0 111.864 3.212 0.021 0.051 0.300
N2 N1 #9 O1 43 43 6 0 111.864 3.212 0.029 0.071 0.300
S1 N2 #10 O3 18 43 6 0 106.343 2.032 0.040 0.101 0.500
O3 N2 #10 S1 6 43 18 0 106.343 2.032 0.021 0.032 0.300
S1 N2 #10 N1 18 43 43 0 111.381 2.345 0.040 0.117 0.500
N1 N2 #10 S1 43 43 18 0 111.381 2.345 0.029 0.051 0.300
O3 N2 #10 N1 6 43 43 0 111.870 3.218 0.021 0.051 0.300
N1 N2 #10 O3 43 43 6 0 111.870 3.218 0.029 0.071 0.300
S1 C1 #11 H1 18 1 5 0 109.349 2.494 0.012 0.016 0.218
H1 C1 #11 S1 5 1 18 0 109.349 2.494 -0.002 -0.002 0.121
S1 C1 #11 H2 18 1 5 0 109.955 3.100 0.012 0.020 0.218
H2 C1 #11 S1 5 1 18 0 109.955 3.100 -0.002 -0.002 0.121
S1 C1 #11 H3 18 1 5 0 107.471 0.616 0.012 0.004 0.218
H3 C1 #11 S1 5 1 18 0 107.471 0.616 0.000 0.000 0.121
H1 C1 #11 H2 5 1 5 0 111.502 2.666 -0.002 -0.002 0.115
H2 C1 #11 H1 5 1 5 0 111.502 2.666 -0.002 -0.002 0.115
H1 C1 #11 H3 5 1 5 0 109.302 0.466 -0.002 0.000 0.115
H3 C1 #11 H1 5 1 5 0 109.302 0.466 0.000 0.000 0.115
H2 C1 #11 H3 5 1 5 0 109.172 0.336 -0.002 0.000 0.115
H3 C1 #11 H2 5 1 5 0 109.172 0.336 0.000 0.000 0.115
S2 C2 #12 H4 18 1 5 0 109.350 2.495 0.012 0.016 0.218
H4 C2 #12 S2 5 1 18 0 109.350 2.495 -0.002 -0.002 0.121
S2 C2 #12 H5 18 1 5 0 107.471 0.616 0.012 0.004 0.218
H5 C2 #12 S2 5 1 18 0 107.471 0.616 0.000 0.000 0.121
S2 C2 #12 H6 18 1 5 0 109.956 3.101 0.012 0.020 0.218
H6 C2 #12 S2 5 1 18 0 109.956 3.101 -0.002 -0.002 0.121
H4 C2 #12 H5 5 1 5 0 109.303 0.467 -0.002 0.000 0.115
H5 C2 #12 H4 5 1 5 0 109.303 0.467 0.000 0.000 0.115
H4 C2 #12 H6 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115
H6 C2 #12 H4 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115
H5 C2 #12 H6 5 1 5 0 109.170 0.334 0.000 0.000 0.115
H6 C2 #12 H5 5 1 5 0 109.170 0.334 -0.002 0.000 0.115
O1 C3 #13 H7 6 1 5 0 108.177 -0.400 0.007 -0.003 0.436
H7 C3 #13 O1 5 1 6 0 108.177 -0.400 0.000 0.000 0.013
O1 C3 #13 H8 6 1 5 0 110.152 1.575 0.007 0.011 0.436
H8 C3 #13 O1 5 1 6 0 110.152 1.575 0.001 0.000 0.013
O1 C3 #13 H9 6 1 5 0 111.142 2.565 0.007 0.019 0.436
H9 C3 #13 O1 5 1 6 0 111.142 2.565 0.001 0.000 0.013
H7 C3 #13 H8 5 1 5 0 108.554 -0.282 0.000 0.000 0.115
H8 C3 #13 H7 5 1 5 0 108.554 -0.282 0.001 0.000 0.115
H7 C3 #13 H9 5 1 5 0 108.584 -0.252 0.000 0.000 0.115
H9 C3 #13 H7 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H8 C3 #13 H9 5 1 5 0 110.158 1.322 0.001 0.000 0.115
H9 C3 #13 H8 5 1 5 0 110.158 1.322 0.001 0.000 0.115
O3 C4 #14 H10 6 1 5 0 108.179 -0.398 0.007 -0.003 0.436
H10 C4 #14 O3 5 1 6 0 108.179 -0.398 0.000 0.000 0.013
O3 C4 #14 H11 6 1 5 0 110.152 1.575 0.007 0.011 0.436
H11 C4 #14 O3 5 1 6 0 110.152 1.575 0.001 0.000 0.013
O3 C4 #14 H12 6 1 5 0 111.142 2.565 0.007 0.018 0.436
H12 C4 #14 O3 5 1 6 0 111.142 2.565 0.001 0.000 0.013
H10 C4 #14 H11 5 1 5 0 108.550 -0.286 0.000 0.000 0.115
H11 C4 #14 H10 5 1 5 0 108.550 -0.286 0.001 0.000 0.115
H10 C4 #14 H12 5 1 5 0 108.584 -0.252 0.000 0.000 0.115
H12 C4 #14 H10 5 1 5 0 108.584 -0.252 0.001 0.000 0.115
H11 C4 #14 H12 5 1 5 0 110.159 1.323 0.001 0.000 0.115
H12 C4 #14 H11 5 1 5 0 110.159 1.323 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5931
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 O1 N2 #10 18 43 6 43 -52.066 0.000 0.000
S2 N1 N2 O1 #3 18 43 43 6 54.369 0.000 0.000
O1 N1 N2 S2 #2 6 43 43 18 -54.638 0.000 0.000
S1 N2 O3 N1 #9 18 43 6 43 -52.060 0.000 0.000
S1 N2 N1 O3 #5 18 43 43 6 54.363 0.000 0.000
O3 N2 N1 S1 #1 6 43 43 18 -54.635 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #10 O3 #5 C4 18 43 6 1 0 -108.806 0.251 0.000 0.000 0.274
S1 N2 #10 N1 #9 S2 18 43 43 18 0 100.497 0.285 0.000 0.000 0.375
S1 N2 #10 N1 #9 O1 18 43 43 6 0 -140.641 0.276 0.000 0.000 0.375
S2 N1 #9 O1 #3 C3 18 43 6 1 0 -108.812 0.251 0.000 0.000 0.274
S2 N1 #9 N2 #10 O3 18 43 43 6 0 -140.637 0.276 0.000 0.000 0.375
O1 N1 #9 S2 #2 O2 6 43 18 32 0 62.301 0.001 0.000 0.000 0.350
O1 N1 #9 S2 #2 O6 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350
O1 N1 #9 S2 #2 C2 6 43 18 1 0 -50.597 0.021 0.000 0.000 0.350
O1 N1 #9 N2 #10 O3 6 43 43 6 0 -21.775 0.266 0.000 0.000 0.375
O2 S2 #2 N1 #9 N2 32 18 43 43 0 -175.587 0.005 0.000 0.000 0.350
O2 S2 #2 C2 #12 H4 32 18 1 5 0 -173.403 0.019 0.000 0.585 0.388
O2 S2 #2 C2 #12 H5 32 18 1 5 0 68.053 0.520 0.000 0.585 0.388
O2 S2 #2 C2 #12 H6 32 18 1 5 0 -50.667 0.373 0.000 0.585 0.388
O3 N2 #10 S1 #1 O4 6 43 18 32 0 62.298 0.001 0.000 0.000 0.350
O3 N2 #10 S1 #1 O5 6 43 18 32 0 -163.407 0.062 0.000 0.000 0.350
O3 N2 #10 S1 #1 C1 6 43 18 1 0 -50.603 0.021 0.000 0.000 0.350
O4 S1 #1 N2 #10 N1 32 18 43 43 0 -175.583 0.005 0.000 0.000 0.350
O4 S1 #1 C1 #11 H1 32 18 1 5 0 -173.403 0.019 0.000 0.585 0.388
O4 S1 #1 C1 #11 H2 32 18 1 5 0 -50.667 0.373 0.000 0.585 0.388
O4 S1 #1 C1 #11 H3 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388
O5 S1 #1 N2 #10 N1 32 18 43 43 0 -41.288 0.077 0.000 0.000 0.350
O5 S1 #1 C1 #11 H1 32 18 1 5 0 55.702 0.404 0.000 0.585 0.388
O5 S1 #1 C1 #11 H2 32 18 1 5 0 178.439 0.001 0.000 0.585 0.388
O5 S1 #1 C1 #11 H3 32 18 1 5 0 -62.839 0.465 0.000 0.585 0.388
O6 S2 #2 N1 #9 N2 32 18 43 43 0 -41.292 0.077 0.000 0.000 0.350
O6 S2 #2 C2 #12 H4 32 18 1 5 0 55.705 0.404 0.000 0.585 0.388
O6 S2 #2 C2 #12 H5 32 18 1 5 0 -62.839 0.465 0.000 0.585 0.388
O6 S2 #2 C2 #12 H6 32 18 1 5 0 178.441 0.001 0.000 0.585 0.388
N1 S2 #2 C2 #12 H4 43 18 1 5 0 -59.995 -0.309 0.000 -0.412 0.121
N1 S2 #2 C2 #12 H5 43 18 1 5 0 -178.539 0.000 0.000 -0.412 0.121
N1 S2 #2 C2 #12 H6 43 18 1 5 0 62.741 -0.325 0.000 -0.412 0.121
N1 O1 #3 C3 #13 H7 43 6 1 5 0 177.080 0.001 0.000 0.000 0.200
N1 O1 #3 C3 #13 H8 43 6 1 5 0 -64.414 0.003 0.000 0.000 0.200
N1 O1 #3 C3 #13 H9 43 6 1 5 0 57.963 0.001 0.000 0.000 0.200
N1 N2 #10 S1 #1 C1 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350
N1 N2 #10 O3 #5 C4 43 43 6 1 0 129.386 0.258 0.000 0.000 0.274
N2 S1 #1 C1 #11 H1 43 18 1 5 0 -59.993 -0.309 0.000 -0.412 0.121
N2 S1 #1 C1 #11 H2 43 18 1 5 0 62.744 -0.325 0.000 -0.412 0.121
N2 S1 #1 C1 #11 H3 43 18 1 5 0 -178.534 0.000 0.000 -0.412 0.121
N2 O3 #5 C4 #14 H10 43 6 1 5 0 177.082 0.001 0.000 0.000 0.200
N2 O3 #5 C4 #14 H11 43 6 1 5 0 -64.417 0.003 0.000 0.000 0.200
N2 O3 #5 C4 #14 H12 43 6 1 5 0 57.962 0.001 0.000 0.000 0.200
N2 N1 #9 S2 #2 C2 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350
N2 N1 #9 O1 #3 C3 43 43 6 1 0 129.384 0.258 0.000 0.000 0.274
TOTAL TORSION STRAIN ENERGY = 4.8207
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.149 9.109 34.570 -25.461 45.219 4.821
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S2 #2 S1 #1 3.658 -0.143 0.812 -0.955 119.302 3.997 0.268
O1 #3 S1 #1 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133
O2 #4 O1 #3 2.975 0.228 0.744 -0.516 10.543 3.590 0.076
O3 #5 S2 #2 3.799 -0.133 0.137 -0.270 -16.990 3.807 0.133
O3 #5 O1 #3 2.520 2.376 3.794 -1.418 3.761 3.558 0.076
O4 #6 O3 #5 2.975 0.228 0.744 -0.516 10.543 3.590 0.076
O5 #7 S2 #2 3.432 -0.022 0.532 -0.555 -82.620 3.830 0.136
O5 #7 O3 #5 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076
O6 #8 S1 #1 3.432 -0.022 0.532 -0.554 -82.618 3.830 0.136
O6 #8 O1 #3 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076
O6 #8 O5 #7 2.889 0.474 1.134 -0.660 47.744 3.620 0.076
N1 #9 O4 #6 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072
N1 #9 O5 #7 2.917 0.721 1.479 -0.758 12.060 3.767 0.072
N2 #10 O2 #4 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072
N2 #10 O6 #8 2.917 0.721 1.478 -0.757 12.059 3.767 0.072
C1 #11 S2 #2 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135
C1 #11 O1 #3 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068
C1 #11 O3 #5 2.871 0.862 1.657 -0.794 -1.767 3.771 0.068
C1 #11 N1 #9 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070
C2 #12 S1 #1 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135
C2 #12 O1 #3 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068
C2 #12 O3 #5 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068
C2 #12 N2 #10 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070
C3 #13 S1 #1 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135
C3 #13 S2 #2 3.433 0.110 0.801 -0.691 26.684 3.968 0.135
C3 #13 O2 #4 3.321 0.030 0.359 -0.329 -17.929 3.795 0.069
C3 #13 O3 #5 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068
C3 #13 N2 #10 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070
C3 #13 C1 #11 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068
C3 #13 C2 #12 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068
C4 #14 S1 #1 3.433 0.110 0.801 -0.691 26.685 3.968 0.135
C4 #14 S2 #2 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135
C4 #14 O1 #3 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068
C4 #14 O4 #6 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069
C4 #14 N1 #9 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070
C4 #14 C1 #11 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068
C4 #14 C2 #12 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068
H1 #15 O1 #3 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035
H1 #15 O3 #5 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035
H1 #15 O4 #6 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H1 #15 O5 #7 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H1 #15 N1 #9 2.850 0.178 0.431 -0.254 0.000 3.563 0.030
H1 #15 N2 #10 2.912 0.119 0.339 -0.220 0.000 3.563 0.030
H1 #15 C3 #13 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H2 #16 O3 #5 2.518 0.484 0.912 -0.428 0.000 3.325 0.035
H2 #16 O4 #6 2.807 0.090 0.315 -0.225 0.000 3.368 0.034
H2 #16 O5 #7 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034
H2 #16 N1 #9 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030
H2 #16 N2 #10 2.947 0.093 0.297 -0.204 0.000 3.563 0.030
H2 #16 C4 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H3 #17 O4 #6 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H3 #17 O5 #7 2.840 0.067 0.276 -0.209 0.000 3.368 0.034
H3 #17 N2 #10 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030
H4 #18 O1 #3 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035
H4 #18 O2 #4 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H4 #18 O3 #5 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035
H4 #18 O6 #8 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H4 #18 N1 #9 2.912 0.119 0.339 -0.220 0.000 3.563 0.030
H4 #18 N2 #10 2.850 0.178 0.431 -0.254 0.000 3.563 0.030
H4 #18 C4 #14 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H5 #19 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034
H5 #19 O6 #8 2.840 0.067 0.276 -0.209 0.000 3.368 0.034
H5 #19 N1 #9 3.698 -0.028 0.018 -0.047 0.000 3.563 0.030
H6 #20 O1 #3 2.517 0.484 0.912 -0.428 0.000 3.325 0.035
H6 #20 O2 #4 2.807 0.090 0.316 -0.225 0.000 3.368 0.034
H6 #20 O6 #8 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034
H6 #20 N1 #9 2.947 0.093 0.298 -0.204 0.000 3.563 0.030
H6 #20 N2 #10 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030
H6 #20 C3 #13 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H7 #21 N1 #9 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030
H8 #22 S1 #1 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054
H8 #22 S2 #2 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054
H8 #22 O3 #5 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H8 #22 N1 #9 2.605 0.639 1.089 -0.451 0.000 3.563 0.030
H8 #22 N2 #10 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030
H8 #22 C1 #11 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H8 #22 H1 #15 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H9 #23 S2 #2 3.228 0.005 0.243 -0.238 0.000 3.643 0.054
H9 #23 O2 #4 2.706 0.190 0.475 -0.285 0.000 3.368 0.034
H9 #23 N1 #9 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
H9 #23 N2 #10 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030
H10 #24 N2 #10 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030
H11 #25 S1 #1 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054
H11 #25 S2 #2 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054
H11 #25 O1 #3 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035
H11 #25 N1 #9 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030
H11 #25 N2 #10 2.605 0.639 1.089 -0.451 0.000 3.563 0.030
H11 #25 C2 #12 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H11 #25 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H12 #26 S1 #1 3.228 0.005 0.243 -0.238 0.000 3.643 0.054
H12 #26 O4 #6 2.706 0.190 0.475 -0.285 0.000 3.368 0.034
H12 #26 N1 #9 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030
H12 #26 N2 #10 2.566 0.765 1.262 -0.497 0.000 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE 981051409
New Structure Name/Conformational Index: DAHBAP
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O
N2 #5 NC=O C6 #6 C=C C5 #7 C=C C4 #8 C=C
C3 #9 C=C C2 #10 C=ON C7 #11 C=ON C8 #12 CR
C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC
H1 #17 HO H81 #18 HC H82 #19 HC H83 #20 HC
H91 #21 HC H92 #22 HC H93 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 10
N2 #5 10 C6 #6 2 C5 #7 2 C4 #8 2
C3 #9 2 C2 #10 3 C7 #11 3 C8 #12 1
C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5
H1 #17 21 H81 #18 5 H82 #19 5 H83 #20 5
H91 #21 5 H92 #22 5 H93 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 C6 #6 0.000 C5 #7 0.000 C4 #8 0.000
C3 #9 0.000 C2 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H1 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000
H91 #21 0.000 H92 #22 0.000 H93 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.435 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.134
N2 #5 -0.660 C6 #6 0.123 C5 #7 -0.150 C4 #8 -0.150
C3 #9 -0.136 C2 #10 0.616 C7 #11 0.616 C8 #12 0.300
C9 #13 0.300 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H1 #17 0.400 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000
H91 #21 0.000 H92 #22 0.000 H93 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.42851
Bond Stretching 1.20982
Angle Bending 8.52329
Out-of-Plane Bending -0.06560
Stretch-Bend 0.73813
Bond Torsion
Rotatable Bonds 5.20602
Ring Bonds 1.85690
Total Torsion 7.06292
Nonbonded
vdW Repulsion 47.28581
vdW Attraction -24.30628
Net vdW 22.97952
Electrostatic 0.98044
RMS gradient = 3.92E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #4 6 10 0 1.411 1.410 0.001 0.001 5.982
O1 #1 H1 #17 6 21 0 0.980 0.972 0.008 0.038 7.794
O2 #2 C2 #10 7 3 0 1.228 1.222 0.006 0.037 12.950
O3 #3 C7 #11 7 3 0 1.232 1.222 0.010 0.093 12.950
N1 #4 C6 #6 10 2 0 1.373 1.362 0.011 0.057 6.329
N1 #4 C2 #10 10 3 0 1.377 1.369 0.008 0.029 5.829
N2 #5 C7 #11 10 3 0 1.390 1.369 0.021 0.177 5.829
N2 #5 C8 #12 10 1 0 1.453 1.436 0.017 0.090 4.664
N2 #5 C9 #13 10 1 0 1.456 1.436 0.020 0.127 4.664
C6 #6 C5 #7 2 2 0 1.344 1.333 0.011 0.086 9.505
C6 #6 C7 #11 2 3 1 1.491 1.468 0.023 0.165 4.565
C5 #7 C4 #8 2 2 1 1.447 1.430 0.017 0.112 5.310
C5 #7 H3 #14 2 5 0 1.086 1.083 0.003 0.004 5.170
C4 #8 C3 #9 2 2 0 1.342 1.333 0.009 0.051 9.505
C4 #8 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #9 C2 #10 2 3 1 1.489 1.468 0.021 0.136 4.565
C3 #9 H5 #16 2 5 0 1.082 1.083 -0.001 0.000 5.170
C8 #12 H81 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H82 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #12 H83 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H91 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766
C9 #13 H92 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #13 H93 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.2098
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 10 6 21 0 101.524 99.688 1.836 0.067 0.923
O1 N1 #4 C6 6 10 2 0 117.795 111.609 6.186 1.128 1.405
O1 N1 #4 C2 6 10 3 0 117.130 110.133 6.997 0.980 0.960
C6 N1 #4 C2 2 10 3 0 124.839 120.703 4.136 0.364 1.000
C7 N2 #5 C8 3 10 1 0 118.431 119.600 -1.169 0.025 0.821
C7 N2 #5 C9 3 10 1 0 124.871 119.600 5.271 0.482 0.821
C8 N2 #5 C9 1 10 1 0 115.952 117.909 -1.957 0.095 1.117
N1 C6 #6 C5 10 2 2 0 119.492 120.828 -1.336 0.040 1.003
N1 C6 #6 C7 10 2 3 1 122.674 115.698 6.976 1.055 1.039
C5 C6 #6 C7 2 2 3 1 117.812 111.297 6.515 0.484 0.545
C6 C5 #7 C4 2 2 2 1 119.821 121.550 -1.729 0.050 0.747
C6 C5 #7 H3 2 2 5 0 121.514 121.004 0.510 0.003 0.535
C4 C5 #7 H3 2 2 5 1 118.661 118.442 0.219 0.000 0.463
C5 C4 #8 C3 2 2 2 1 120.921 121.550 -0.629 0.007 0.747
C5 C4 #8 H4 2 2 5 1 118.112 118.442 -0.330 0.001 0.463
C3 C4 #8 H4 2 2 5 0 120.964 121.004 -0.040 0.000 0.535
C4 C3 #9 C2 2 2 3 1 119.649 111.297 8.352 0.785 0.545
C4 C3 #9 H5 2 2 5 0 123.264 121.004 2.260 0.059 0.535
C2 C3 #9 H5 3 2 5 1 117.084 117.291 -0.207 0.000 0.487
O2 C2 #10 N1 7 3 10 0 123.646 127.152 -3.506 0.250 0.907
O2 C2 #10 C3 7 3 2 1 121.131 122.623 -1.492 0.046 0.936
N1 C2 #10 C3 10 3 2 1 115.222 111.721 3.501 0.273 1.042
O3 C7 #11 N2 7 3 10 0 123.234 127.152 -3.918 0.314 0.907
O3 C7 #11 C6 7 3 2 1 118.593 122.623 -4.030 0.343 0.936
N2 C7 #11 C6 10 3 2 1 118.097 111.721 6.376 0.887 1.042
N2 C8 #12 H81 10 1 5 0 108.596 107.646 0.950 0.015 0.740
N2 C8 #12 H82 10 1 5 0 112.341 107.646 4.695 0.346 0.740
N2 C8 #12 H83 10 1 5 0 108.974 107.646 1.328 0.028 0.740
H81 C8 #12 H82 5 1 5 0 108.736 108.836 -0.100 0.000 0.516
H81 C8 #12 H83 5 1 5 0 109.479 108.836 0.643 0.005 0.516
H82 C8 #12 H83 5 1 5 0 108.683 108.836 -0.153 0.000 0.516
N2 C9 #13 H91 10 1 5 0 112.216 107.646 4.570 0.328 0.740
N2 C9 #13 H92 10 1 5 0 108.727 107.646 1.081 0.019 0.740
N2 C9 #13 H93 10 1 5 0 109.021 107.646 1.375 0.030 0.740
H91 C9 #13 H92 5 1 5 0 109.542 108.836 0.706 0.006 0.516
H91 C9 #13 H93 5 1 5 0 108.013 108.836 -0.823 0.008 0.516
H92 C9 #13 H93 5 1 5 0 109.282 108.836 0.446 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 8.5233
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 10 6 21 0 101.524 1.836 0.001 0.002 0.419
H1 O1 #1 N1 21 6 10 0 101.524 1.836 0.008 0.006 0.158
O1 N1 #4 C6 6 10 2 0 117.795 6.186 0.001 0.006 0.300
C6 N1 #4 O1 2 10 6 0 117.795 6.186 0.011 0.053 0.300
O1 N1 #4 C2 6 10 3 0 117.130 6.997 0.001 0.011 0.513
C2 N1 #4 O1 3 10 6 0 117.130 6.997 0.008 0.074 0.497
C6 N1 #4 C2 2 10 3 0 124.839 4.136 0.011 0.035 0.300
C2 N1 #4 C6 3 10 2 0 124.839 4.136 0.008 0.026 0.300
C7 N2 #5 C8 3 10 1 0 118.431 -1.169 0.021 -0.021 0.340
C8 N2 #5 C7 1 10 3 0 118.431 -1.169 0.017 0.001 -0.021
C7 N2 #5 C9 3 10 1 0 124.871 5.271 0.021 0.095 0.340
C9 N2 #5 C7 1 10 3 0 124.871 5.271 0.020 -0.006 -0.021
C8 N2 #5 C9 1 10 1 0 115.952 -1.957 0.017 -0.005 0.063
C9 N2 #5 C8 1 10 1 0 115.952 -1.957 0.020 -0.006 0.063
N1 C6 #6 C5 10 2 2 0 119.492 -1.336 0.011 -0.011 0.300
C5 C6 #6 N1 2 2 10 0 119.492 -1.336 0.011 -0.011 0.300
N1 C6 #6 C7 10 2 3 1 122.674 6.976 0.011 0.059 0.300
C7 C6 #6 N1 3 2 10 1 122.674 6.976 0.023 0.120 0.300
C5 C6 #6 C7 2 2 3 2 117.812 6.515 0.011 0.029 0.155
C7 C6 #6 C5 3 2 2 2 117.812 6.515 0.023 0.042 0.112
C6 C5 #7 C4 2 2 2 1 119.821 -1.729 0.011 -0.011 0.219
C4 C5 #7 C6 2 2 2 1 119.821 -1.729 0.017 -0.019 0.250
C6 C5 #7 H3 2 2 5 0 121.514 0.510 0.011 0.003 0.207
H3 C5 #7 C6 5 2 2 0 121.514 0.510 0.003 0.001 0.157
C4 C5 #7 H3 2 2 5 1 118.661 0.219 0.017 0.003 0.267
H3 C5 #7 C4 5 2 2 1 118.661 0.219 0.003 0.000 0.159
C5 C4 #8 C3 2 2 2 1 120.921 -0.629 0.017 -0.007 0.250
C3 C4 #8 C5 2 2 2 1 120.921 -0.629 0.009 -0.003 0.219
C5 C4 #8 H4 2 2 5 1 118.112 -0.330 0.017 -0.004 0.267
H4 C4 #8 C5 5 2 2 1 118.112 -0.330 0.003 0.000 0.159
C3 C4 #8 H4 2 2 5 0 120.964 -0.040 0.009 0.000 0.207
H4 C4 #8 C3 5 2 2 0 120.964 -0.040 0.003 0.000 0.157
C4 C3 #9 C2 2 2 3 2 119.649 8.352 0.009 0.028 0.155
C2 C3 #9 C4 3 2 2 2 119.649 8.352 0.021 0.049 0.112
C4 C3 #9 H5 2 2 5 0 123.264 2.260 0.009 0.010 0.207
H5 C3 #9 C4 5 2 2 0 123.264 2.260 -0.001 -0.001 0.157
C2 C3 #9 H5 3 2 5 1 117.084 -0.207 0.021 -0.003 0.264
H5 C3 #9 C2 5 2 3 1 117.084 -0.207 -0.001 0.000 0.156
O2 C2 #10 N1 7 3 10 0 123.646 -3.506 0.006 -0.043 0.771
N1 C2 #10 O2 10 3 7 0 123.646 -3.506 0.008 -0.026 0.353
O2 C2 #10 C3 7 3 2 1 121.131 -1.492 0.006 -0.019 0.794
C3 C2 #10 O2 2 3 7 1 121.131 -1.492 0.021 -0.017 0.214
N1 C2 #10 C3 10 3 2 1 115.222 3.501 0.008 0.045 0.600
C3 C2 #10 N1 2 3 10 1 115.222 3.501 0.021 0.054 0.298
O3 C7 #11 N2 7 3 10 0 123.234 -3.918 0.010 -0.077 0.771
N2 C7 #11 O3 10 3 7 0 123.234 -3.918 0.021 -0.073 0.353
O3 C7 #11 C6 7 3 2 1 118.593 -4.030 0.010 -0.081 0.794
C6 C7 #11 O3 2 3 7 1 118.593 -4.030 0.023 -0.050 0.214
N2 C7 #11 C6 10 3 2 1 118.097 6.376 0.021 0.202 0.600
C6 C7 #11 N2 2 3 10 1 118.097 6.376 0.023 0.109 0.298
N2 C8 #12 H81 10 1 5 0 108.596 0.950 0.017 0.010 0.261
H81 C8 #12 N2 5 1 10 0 108.596 0.950 0.001 0.000 0.043
N2 C8 #12 H82 10 1 5 0 112.341 4.695 0.017 0.051 0.261
H82 C8 #12 N2 5 1 10 0 112.341 4.695 0.000 0.000 0.043
N2 C8 #12 H83 10 1 5 0 108.974 1.328 0.017 0.014 0.261
H83 C8 #12 N2 5 1 10 0 108.974 1.328 0.001 0.000 0.043
H81 C8 #12 H82 5 1 5 0 108.736 -0.100 0.001 0.000 0.115
H82 C8 #12 H81 5 1 5 0 108.736 -0.100 0.000 0.000 0.115
H81 C8 #12 H83 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H83 C8 #12 H81 5 1 5 0 109.479 0.643 0.001 0.000 0.115
H82 C8 #12 H83 5 1 5 0 108.683 -0.153 0.000 0.000 0.115
H83 C8 #12 H82 5 1 5 0 108.683 -0.153 0.001 0.000 0.115
N2 C9 #13 H91 10 1 5 0 112.216 4.570 0.020 0.060 0.261
H91 C9 #13 N2 5 1 10 0 112.216 4.570 -0.002 -0.001 0.043
N2 C9 #13 H92 10 1 5 0 108.727 1.081 0.020 0.014 0.261
H92 C9 #13 N2 5 1 10 0 108.727 1.081 0.001 0.000 0.043
N2 C9 #13 H93 10 1 5 0 109.021 1.375 0.020 0.018 0.261
H93 C9 #13 N2 5 1 10 0 109.021 1.375 0.001 0.000 0.043
H91 C9 #13 H92 5 1 5 0 109.542 0.706 -0.002 0.000 0.115
H92 C9 #13 H91 5 1 5 0 109.542 0.706 0.001 0.000 0.115
H91 C9 #13 H93 5 1 5 0 108.013 -0.823 -0.002 0.000 0.115
H93 C9 #13 H91 5 1 5 0 108.013 -0.823 0.001 0.000 0.115
H92 C9 #13 H93 5 1 5 0 109.282 0.446 0.001 0.000 0.115
H93 C9 #13 H92 5 1 5 0 109.282 0.446 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7381
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 C6 C2 #10 6 10 2 3 -4.729 -0.010 -0.020
O1 N1 C2 C6 #6 6 10 3 2 4.701 -0.010 -0.020
C6 N1 C2 O1 #1 2 10 3 6 -5.098 -0.011 -0.020
C7 N2 C8 C9 #13 3 10 1 1 8.449 -0.031 -0.020
C7 N2 C9 C8 #12 3 10 1 1 -9.060 -0.036 -0.020
C8 N2 C9 C7 #11 1 10 1 3 8.261 -0.030 -0.020
N1 C6 C5 C7 #11 10 2 2 3 1.465 0.001 0.020
N1 C6 C7 C5 #7 10 2 3 2 -1.515 0.001 0.020
C5 C6 C7 N1 #4 2 2 3 10 1.442 0.001 0.020
C6 C5 C4 H3 #14 2 2 2 5 0.569 0.000 0.013
C6 C5 H3 C4 #8 2 2 5 2 -0.579 0.000 0.013
C4 C5 H3 C6 #6 2 2 5 2 0.563 0.000 0.013
C5 C4 C3 H4 #15 2 2 2 5 0.495 0.000 0.013
C5 C4 H4 C3 #9 2 2 5 2 -0.482 0.000 0.013
C3 C4 H4 C5 #7 2 2 5 2 0.495 0.000 0.013
C4 C3 C2 H5 #16 2 2 3 5 0.562 0.000 0.012
C4 C3 H5 C2 #10 2 2 5 3 -0.584 0.000 0.012
C2 C3 H5 C4 #8 3 2 5 2 0.548 0.000 0.012
O2 C2 N1 C3 #9 7 3 10 2 -0.254 0.000 0.116
O2 C2 C3 N1 #4 7 3 2 10 0.247 0.000 0.116
N1 C2 C3 O2 #2 10 3 2 7 -0.234 0.000 0.116
O3 C7 N2 C6 #6 7 3 10 2 -2.862 0.021 0.116
O3 C7 C6 N2 #5 7 3 2 10 2.726 0.019 0.116
N2 C7 C6 O3 #3 10 3 2 7 -2.713 0.019 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0656
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #4 C6 #6 C5 6 10 2 2 0 175.531 0.036 0.000 6.000 0.000
O1 N1 #4 C6 #6 C7 6 10 2 3 2 -2.728 0.014 0.000 6.000 0.000
O1 N1 #4 C2 #10 O2 6 10 3 7 0 2.765 0.677 1.107 8.631 -0.452
O1 N1 #4 C2 #10 C3 6 10 3 2 2 -176.954 0.017 0.000 6.000 0.000
O2 C2 #10 N1 #4 C6 7 3 10 2 0 177.035 0.016 0.000 6.000 0.000
O2 C2 #10 C3 #9 C4 7 3 2 2 1 -177.746 0.003 0.362 1.978 0.000
O2 C2 #10 C3 #9 H5 7 3 2 5 1 1.623 0.002 0.000 2.046 0.000
O3 C7 #11 N2 #5 C8 7 3 10 1 0 -10.943 -0.225 -0.319 6.294 -0.147
O3 C7 #11 N2 #5 C9 7 3 10 1 0 179.372 0.001 -0.319 6.294 -0.147
O3 C7 #11 C6 #6 N1 7 3 2 10 1 114.922 2.056 0.000 2.500 0.000
O3 C7 #11 C6 #6 C5 7 3 2 2 1 -63.365 1.843 0.362 1.978 0.000
N1 C6 #6 C5 #7 C4 10 2 2 2 0 0.894 0.003 0.000 12.000 0.000
N1 C6 #6 C5 #7 H3 10 2 2 5 0 -178.439 0.009 0.000 12.000 0.000
N1 C6 #6 C7 #11 N2 10 2 3 10 1 -68.169 2.154 0.000 2.500 0.000
N1 C2 #10 C3 #9 C4 10 3 2 2 1 1.981 0.476 0.095 1.583 0.380
N1 C2 #10 C3 #9 H5 10 3 2 5 1 -178.650 0.001 0.000 1.395 0.227
N2 C7 #11 C6 #6 C5 10 3 2 2 1 113.544 1.728 0.095 1.583 0.380
C6 N1 #4 O1 #1 H1 2 10 6 21 0 -169.029 -0.051 1.200 0.500 -1.000
C6 N1 #4 C2 #10 C3 2 10 3 2 2 -2.684 0.013 0.000 6.000 0.000
C6 C5 #7 C4 #8 C3 2 2 2 2 1 -1.469 0.971 0.094 1.621 0.877
C6 C5 #7 C4 #8 H4 2 2 2 5 1 179.092 0.000 0.317 1.421 -0.870
C6 C7 #11 N2 #5 C8 2 3 10 1 2 172.301 0.108 0.000 6.000 0.000
C6 C7 #11 N2 #5 C9 2 3 10 1 2 2.617 0.013 0.000 6.000 0.000
C5 C6 #6 N1 #4 C2 2 2 10 3 0 1.296 0.003 0.000 6.000 0.000
C5 C4 #8 C3 #9 C2 2 2 2 3 0 -0.036 0.000 0.000 12.000 0.000
C5 C4 #8 C3 #9 H5 2 2 2 5 0 -179.364 0.001 0.000 12.000 0.000
C4 C5 #7 C6 #6 C7 2 2 2 3 0 179.237 0.002 0.000 12.000 0.000
C3 C4 #8 C5 #7 H3 2 2 2 5 1 177.882 -0.001 0.317 1.421 -0.870
C2 N1 #4 O1 #1 H1 3 10 6 21 0 5.656 -0.610 0.529 0.000 -1.163
C2 N1 #4 C6 #6 C7 3 10 2 3 2 -176.963 0.017 0.000 6.000 0.000
C2 C3 #9 C4 #8 H4 3 2 2 5 0 179.386 0.001 0.000 12.000 0.000
C7 N2 #5 C8 #12 H81 3 10 1 5 0 -108.193 0.527 -2.099 1.363 0.021
C7 N2 #5 C8 #12 H82 3 10 1 5 0 12.117 -1.997 -2.099 1.363 0.021
C7 N2 #5 C8 #12 H83 3 10 1 5 0 132.616 0.418 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H91 3 10 1 5 0 -23.862 -1.772 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H92 3 10 1 5 0 97.468 0.441 -2.099 1.363 0.021
C7 N2 #5 C9 #13 H93 3 10 1 5 0 -143.475 0.291 -2.099 1.363 0.021
C7 C6 #6 C5 #7 H3 3 2 2 5 0 -0.095 0.000 0.000 12.000 0.000
C8 N2 #5 C9 #13 H91 1 10 1 5 0 166.224 0.097 0.000 0.000 0.779
C8 N2 #5 C9 #13 H92 1 10 1 5 0 -72.445 0.080 0.000 0.000 0.779
C8 N2 #5 C9 #13 H93 1 10 1 5 0 46.612 0.092 0.000 0.000 0.779
C9 N2 #5 C8 #12 H81 1 10 1 5 0 62.403 0.003 0.000 0.000 0.779
C9 N2 #5 C8 #12 H82 1 10 1 5 0 -177.287 0.004 0.000 0.000 0.779
C9 N2 #5 C8 #12 H83 1 10 1 5 0 -56.788 0.005 0.000 0.000 0.779
H3 C5 #7 C4 #8 H4 5 2 2 5 1 -1.556 -0.405 -0.406 1.767 0.000
H4 C4 #8 C3 #9 H5 5 2 2 5 0 0.058 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.0629
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.166 22.980 47.286 -24.306 0.980 5.206
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 2.712 0.839 1.673 -0.834 22.382 3.526 0.076
O3 #3 O1 #1 3.666 -0.072 0.046 -0.118 22.186 3.526 0.076
N1 #4 O3 #3 3.395 -0.035 0.217 -0.253 5.502 3.717 0.070
N2 #5 O1 #1 3.155 0.139 0.571 -0.431 29.788 3.742 0.071
N2 #5 N1 #4 3.181 0.286 0.819 -0.533 6.793 3.890 0.072
C6 #6 O2 #2 3.564 -0.027 0.198 -0.225 -4.848 3.916 0.061
C5 #7 O1 #1 3.619 -0.037 0.180 -0.217 4.435 3.936 0.063
C5 #7 O2 #2 4.050 -0.058 0.039 -0.098 6.924 3.916 0.061
C5 #7 O3 #3 2.960 0.853 1.599 -0.745 7.074 3.916 0.061
C5 #7 N2 #5 3.431 0.121 0.524 -0.403 7.086 4.055 0.068
C4 #8 O1 #1 4.150 -0.057 0.032 -0.089 5.164 3.936 0.063
C4 #8 O2 #2 3.562 -0.027 0.199 -0.226 5.896 3.916 0.061
C4 #8 O3 #3 4.328 -0.047 0.017 -0.063 6.485 3.916 0.061
C4 #8 N1 #4 2.741 3.454 5.151 -1.697 1.787 4.055 0.068
C3 #9 O1 #1 3.718 -0.053 0.129 -0.182 3.904 3.936 0.063
C3 #9 C6 #6 2.806 3.814 5.621 -1.807 -1.459 4.193 0.068
C2 #10 N2 #5 4.491 -0.046 0.013 -0.059 -29.721 3.938 0.070
C2 #10 C5 #7 2.822 2.790 4.268 -1.478 -8.006 4.095 0.067
C7 #11 O1 #1 2.837 1.107 1.996 -0.889 -23.128 3.799 0.067
C7 #11 C4 #8 3.774 -0.042 0.186 -0.228 -6.014 4.095 0.067
C7 #11 C3 #9 4.295 -0.062 0.036 -0.098 -6.379 4.095 0.067
C7 #11 C2 #10 3.805 -0.062 0.121 -0.183 24.483 3.984 0.068
C8 #12 O1 #1 4.200 -0.050 0.017 -0.067 -10.212 3.771 0.068
C8 #12 O3 #3 2.777 1.210 2.136 -0.926 -15.072 3.747 0.067
C8 #12 N1 #4 4.496 -0.045 0.011 -0.056 -2.927 3.914 0.070
C8 #12 C6 #6 3.800 -0.050 0.160 -0.210 2.396 4.075 0.067
C9 #13 O1 #1 3.156 0.162 0.594 -0.432 -13.538 3.771 0.068
C9 #13 O3 #3 3.653 -0.065 0.092 -0.157 -11.504 3.747 0.067
C9 #13 N1 #4 3.221 0.244 0.740 -0.496 -4.068 3.914 0.070
C9 #13 C6 #6 2.928 1.759 2.888 -1.128 3.098 4.075 0.067
C9 #13 C5 #7 3.841 -0.055 0.140 -0.196 -3.841 4.075 0.067
C9 #13 C2 #10 4.323 -0.055 0.022 -0.076 14.028 3.961 0.068
H3 #14 O3 #3 2.874 0.014 0.185 -0.171 -9.710 3.280 0.036
H3 #14 N1 #4 3.346 -0.024 0.066 -0.090 -1.468 3.563 0.030
H3 #14 N2 #5 3.607 -0.029 0.025 -0.055 -8.992 3.563 0.030
H3 #14 C3 #9 3.390 -0.003 0.099 -0.102 -1.473 3.793 0.025
H3 #14 C2 #10 3.908 -0.023 0.011 -0.034 7.747 3.633 0.027
H3 #14 C7 #11 2.637 0.643 1.079 -0.436 8.558 3.633 0.027
H4 #15 N1 #4 3.826 -0.025 0.012 -0.037 -1.716 3.563 0.030
H4 #15 C6 #6 3.379 -0.001 0.103 -0.104 1.345 3.793 0.025
H4 #15 C2 #10 3.450 -0.024 0.053 -0.077 6.571 3.633 0.027
H4 #15 H3 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H5 #16 O2 #2 2.618 0.224 0.536 -0.312 -7.981 3.280 0.036
H5 #16 N1 #4 3.388 -0.026 0.056 -0.083 -1.451 3.563 0.030
H5 #16 C6 #6 3.887 -0.024 0.018 -0.042 1.561 3.793 0.025
H5 #16 C5 #7 3.433 -0.009 0.085 -0.094 -1.609 3.793 0.025
H5 #16 H4 #15 2.494 0.047 0.181 -0.134 2.203 2.970 0.022
H1 #17 O2 #2 2.121 0.013 0.109 -0.095 -34.874 2.443 0.019
H1 #17 C6 #6 3.121 -0.017 0.093 -0.110 3.877 3.403 0.031
H1 #17 C2 #10 2.253 1.497 2.263 -0.765 26.624 3.299 0.033
H81 #18 O3 #3 3.444 -0.033 0.019 -0.053 0.000 3.280 0.036
H81 #18 C7 #11 3.071 0.051 0.214 -0.164 0.000 3.633 0.027
H81 #18 C9 #13 2.735 0.367 0.699 -0.333 0.000 3.599 0.028
H82 #19 O3 #3 2.359 0.947 1.557 -0.610 0.000 3.280 0.036
H82 #19 C6 #6 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H82 #19 C7 #11 2.550 0.945 1.485 -0.540 0.000 3.633 0.027
H82 #19 C9 #13 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028
H83 #20 O3 #3 3.595 -0.029 0.011 -0.040 0.000 3.280 0.036
H83 #20 C7 #11 3.222 0.002 0.122 -0.120 0.000 3.633 0.027
H83 #20 C9 #13 2.698 0.439 0.802 -0.362 0.000 3.599 0.028
H91 #21 O1 #1 3.076 -0.024 0.094 -0.117 0.000 3.325 0.035
H91 #21 N1 #4 2.750 0.312 0.631 -0.319 0.000 3.563 0.030
H91 #21 C6 #6 2.540 1.371 2.023 -0.652 0.000 3.793 0.025
H91 #21 C5 #7 3.241 0.032 0.169 -0.137 0.000 3.793 0.025
H91 #21 C4 #8 4.001 -0.022 0.012 -0.035 0.000 3.793 0.025
H91 #21 C2 #10 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027
H91 #21 C7 #11 2.703 0.474 0.847 -0.372 0.000 3.633 0.027
H91 #21 C8 #12 3.400 -0.024 0.057 -0.081 0.000 3.599 0.028
H92 #22 O1 #1 2.799 0.072 0.288 -0.216 0.000 3.325 0.035
H92 #22 N1 #4 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030
H92 #22 C6 #6 3.415 -0.006 0.091 -0.097 0.000 3.793 0.025
H92 #22 C7 #11 3.074 0.049 0.212 -0.163 0.000 3.633 0.027
H92 #22 C8 #12 2.816 0.240 0.515 -0.276 0.000 3.599 0.028
H92 #22 H81 #18 2.644 0.000 0.092 -0.092 0.000 2.970 0.022
H93 #23 C6 #6 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025
H93 #23 C7 #11 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027
H93 #23 C8 #12 2.629 0.608 1.036 -0.428 0.000 3.599 0.028
H93 #23 H81 #18 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022
H93 #23 H83 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K) 981051409
New Structure Name/Conformational Index: DAHNAB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR
C3 #5 CR H11 #6 HC H12 #7 HC H13 #8 HC
H21 #9 HC H22 #10 HC H31 #11 HC H32 #12 HC
H33 #13 HC C2A #14 CR SI1A #15 SI H21A #16 HC
H22A #17 HC CL1A #18 CL C1A #19 CR C3A #20 CR
H11A #21 HC H12A #22 HC H13A #23 HC H31A #24 HC
H32A #25 HC H33A #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1
C3 #5 1 H11 #6 5 H12 #7 5 H13 #8 5
H21 #9 5 H22 #10 5 H31 #11 5 H32 #12 5
H33 #13 5 C2A #14 1 SI1A #15 19 H21A #16 5
H22A #17 5 CL1A #18 12 C1A #19 1 C3A #20 1
H11A #21 5 H12A #22 5 H13A #23 5 H31A #24 5
H32A #25 5 H33A #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000
H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000
H33 #13 0.000 C2A #14 0.000 SI1A #15 0.000 H21A #16 0.000
H22A #17 0.000 CL1A #18 0.000 C1A #19 0.000 C3A #20 0.000
H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000
H32A #25 0.000 H33A #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.612 CL1 #2 -0.370 C1 #3 -0.081 C2 #4 -0.081
C3 #5 -0.081 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000
H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000
H33 #13 0.000 C2A #14 -0.081 SI1A #15 0.612 H21A #16 0.000
H22A #17 0.000 CL1A #18 -0.370 C1A #19 -0.081 C3A #20 -0.081
H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000
H32A #25 0.000 H33A #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 1.89670
Bond Stretching 2.38092
Angle Bending 2.86452
Out-of-Plane Bending 0.00000
Stretch-Bend -3.07598
Bond Torsion
Rotatable Bonds -1.75934
Ring Bonds 0.00000
Total Torsion -1.75934
Nonbonded
vdW Repulsion 13.53040
vdW Attraction -12.78892
Net vdW 0.74148
Electrostatic 0.74509
RMS gradient = 2.03E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 CL1 #2 19 12 0 2.058 2.050 0.008 0.012 2.838
SI1 #1 C1 #3 19 1 0 1.859 1.830 0.029 0.169 2.866
SI1 #1 C2 #4 19 1 0 1.893 1.830 0.063 0.729 2.866
SI1 #1 C3 #5 19 1 0 1.857 1.830 0.027 0.146 2.866
C1 #3 H11 #6 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H12 #7 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H13 #8 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #4 H21 #9 1 5 0 1.097 1.093 0.004 0.005 4.766
C2 #4 H22 #10 1 5 0 1.097 1.093 0.004 0.006 4.766
C2 #4 C2A #14 1 1 0 1.537 1.508 0.029 0.240 4.258
C3 #5 H31 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H32 #12 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #13 1 5 0 1.094 1.093 0.001 0.001 4.766
C2A #14 SI1A #15 1 19 0 1.893 1.830 0.063 0.729 2.866
C2A #14 H21A #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C2A #14 H22A #17 1 5 0 1.097 1.093 0.004 0.005 4.766
SI1A #15 CL1A #18 19 12 0 2.058 2.050 0.008 0.012 2.838
SI1A #15 C1A #19 19 1 0 1.860 1.830 0.030 0.169 2.866
SI1A #15 C3A #20 19 1 0 1.857 1.830 0.027 0.146 2.866
C1A #19 H11A #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C1A #19 H12A #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C1A #19 H13A #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H31A #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H32A #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C3A #20 H33A #26 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3809
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 SI1 #1 C1 12 19 1 0 108.018 108.947 -0.929 0.014 0.729
CL1 SI1 #1 C2 12 19 1 0 107.722 108.947 -1.225 0.024 0.729
CL1 SI1 #1 C3 12 19 1 0 108.333 108.947 -0.614 0.006 0.729
C1 SI1 #1 C2 1 19 1 0 110.247 113.339 -3.092 0.132 0.616
C1 SI1 #1 C3 1 19 1 0 111.259 113.339 -2.079 0.059 0.616
C2 SI1 #1 C3 1 19 1 0 111.123 113.339 -2.216 0.067 0.616
SI1 C1 #3 H11 19 1 5 0 111.100 113.195 -2.095 0.044 0.450
SI1 C1 #3 H12 19 1 5 0 111.093 113.195 -2.102 0.044 0.450
SI1 C1 #3 H13 19 1 5 0 110.856 113.195 -2.339 0.055 0.450
H11 C1 #3 H12 5 1 5 0 107.950 108.836 -0.886 0.009 0.516
H11 C1 #3 H13 5 1 5 0 107.854 108.836 -0.982 0.011 0.516
H12 C1 #3 H13 5 1 5 0 107.845 108.836 -0.991 0.011 0.516
SI1 C2 #4 H21 19 1 5 0 107.179 113.195 -6.016 0.372 0.450
SI1 C2 #4 H22 19 1 5 0 107.526 113.195 -5.669 0.330 0.450
SI1 C2 #4 C2A 19 1 1 0 115.681 115.436 0.245 0.001 0.755
H21 C2 #4 H22 5 1 5 0 106.452 108.836 -2.384 0.065 0.516
H21 C2 #4 C2A 5 1 1 0 109.776 110.549 -0.773 0.008 0.636
H22 C2 #4 C2A 5 1 1 0 109.801 110.549 -0.748 0.008 0.636
SI1 C3 #5 H31 19 1 5 0 111.294 113.195 -1.901 0.036 0.450
SI1 C3 #5 H32 19 1 5 0 110.879 113.195 -2.316 0.054 0.450
SI1 C3 #5 H33 19 1 5 0 111.059 113.195 -2.136 0.046 0.450
H31 C3 #5 H32 5 1 5 0 107.828 108.836 -1.008 0.012 0.516
H31 C3 #5 H33 5 1 5 0 107.819 108.836 -1.017 0.012 0.516
H32 C3 #5 H33 5 1 5 0 107.808 108.836 -1.028 0.012 0.516
C2 C2A #14 SI1A 1 1 19 0 115.683 115.436 0.247 0.001 0.755
C2 C2A #14 H21A 1 1 5 0 109.776 110.549 -0.773 0.008 0.636
C2 C2A #14 H22A 1 1 5 0 109.806 110.549 -0.743 0.008 0.636
SI1A C2A #14 H21A 19 1 5 0 107.177 113.195 -6.018 0.372 0.450
SI1A C2A #14 H22A 19 1 5 0 107.523 113.195 -5.672 0.330 0.450
H21A C2A #14 H22A 5 1 5 0 106.449 108.836 -2.387 0.066 0.516
C2A SI1A #15 CL1A 1 19 12 0 107.721 108.947 -1.226 0.024 0.729
C2A SI1A #15 C1A 1 19 1 0 110.250 113.339 -3.089 0.132 0.616
C2A SI1A #15 C3A 1 19 1 0 111.124 113.339 -2.215 0.067 0.616
CL1A SI1A #15 C1A 12 19 1 0 108.018 108.947 -0.929 0.014 0.729
CL1A SI1A #15 C3A 12 19 1 0 108.330 108.947 -0.617 0.006 0.729
C1A SI1A #15 C3A 1 19 1 0 111.260 113.339 -2.079 0.059 0.616
SI1A C1A #19 H11A 19 1 5 0 111.095 113.195 -2.100 0.044 0.450
SI1A C1A #19 H12A 19 1 5 0 111.091 113.195 -2.104 0.044 0.450
SI1A C1A #19 H13A 19 1 5 0 110.847 113.195 -2.348 0.055 0.450
H11A C1A #19 H12A 5 1 5 0 107.957 108.836 -0.879 0.009 0.516
H11A C1A #19 H13A 5 1 5 0 107.862 108.836 -0.974 0.011 0.516
H12A C1A #19 H13A 5 1 5 0 107.846 108.836 -0.990 0.011 0.516
SI1A C3A #20 H31A 19 1 5 0 111.291 113.195 -1.904 0.036 0.450
SI1A C3A #20 H32A 19 1 5 0 110.880 113.195 -2.315 0.054 0.450
SI1A C3A #20 H33A 19 1 5 0 111.058 113.195 -2.137 0.046 0.450
H31A C3A #20 H32A 5 1 5 0 107.829 108.836 -1.007 0.012 0.516
H31A C3A #20 H33A 5 1 5 0 107.814 108.836 -1.022 0.012 0.516
H32A C3A #20 H33A 5 1 5 0 107.815 108.836 -1.021 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 2.8645
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 SI1 #1 C1 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250
C1 SI1 #1 CL1 1 19 12 0 108.018 -0.929 0.029 -0.017 0.250
CL1 SI1 #1 C2 12 19 1 0 107.722 -1.225 0.008 -0.006 0.250
C2 SI1 #1 CL1 1 19 12 0 107.722 -1.225 0.063 -0.049 0.250
CL1 SI1 #1 C3 12 19 1 0 108.333 -0.614 0.008 -0.003 0.250
C3 SI1 #1 CL1 1 19 12 0 108.333 -0.614 0.027 -0.011 0.250
C1 SI1 #1 C2 1 19 1 0 110.247 -3.092 0.029 -0.069 0.300
C2 SI1 #1 C1 1 19 1 0 110.247 -3.092 0.063 -0.147 0.300
C1 SI1 #1 C3 1 19 1 0 111.259 -2.079 0.029 -0.046 0.300
C3 SI1 #1 C1 1 19 1 0 111.259 -2.079 0.027 -0.043 0.300
C2 SI1 #1 C3 1 19 1 0 111.123 -2.216 0.063 -0.106 0.300
C3 SI1 #1 C2 1 19 1 0 111.123 -2.216 0.027 -0.046 0.300
SI1 C1 #3 H11 19 1 5 0 111.100 -2.095 0.029 -0.054 0.350
H11 C1 #3 SI1 5 1 19 0 111.100 -2.095 0.001 0.000 0.050
SI1 C1 #3 H12 19 1 5 0 111.093 -2.102 0.029 -0.054 0.350
H12 C1 #3 SI1 5 1 19 0 111.093 -2.102 0.001 0.000 0.050
SI1 C1 #3 H13 19 1 5 0 110.856 -2.339 0.029 -0.061 0.350
H13 C1 #3 SI1 5 1 19 0 110.856 -2.339 0.001 0.000 0.050
H11 C1 #3 H12 5 1 5 0 107.950 -0.886 0.001 0.000 0.115
H12 C1 #3 H11 5 1 5 0 107.950 -0.886 0.001 0.000 0.115
H11 C1 #3 H13 5 1 5 0 107.854 -0.982 0.001 0.000 0.115
H13 C1 #3 H11 5 1 5 0 107.854 -0.982 0.001 0.000 0.115
H12 C1 #3 H13 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
H13 C1 #3 H12 5 1 5 0 107.845 -0.991 0.001 0.000 0.115
SI1 C2 #4 H21 19 1 5 0 107.179 -6.016 0.063 -0.335 0.350
H21 C2 #4 SI1 5 1 19 0 107.179 -6.016 0.004 -0.003 0.050
SI1 C2 #4 H22 19 1 5 0 107.526 -5.669 0.063 -0.315 0.350
H22 C2 #4 SI1 5 1 19 0 107.526 -5.669 0.004 -0.003 0.050
SI1 C2 #4 C2A 19 1 1 0 115.681 0.245 0.063 0.019 0.500
C2A C2 #4 SI1 1 1 19 0 115.681 0.245 0.029 0.005 0.300
H21 C2 #4 H22 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115
H22 C2 #4 H21 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115
H21 C2 #4 C2A 5 1 1 0 109.776 -0.773 0.004 -0.001 0.070
C2A C2 #4 H21 1 1 5 0 109.776 -0.773 0.029 -0.013 0.227
H22 C2 #4 C2A 5 1 1 0 109.801 -0.748 0.004 -0.001 0.070
C2A C2 #4 H22 1 1 5 0 109.801 -0.748 0.029 -0.012 0.227
SI1 C3 #5 H31 19 1 5 0 111.294 -1.901 0.027 -0.046 0.350
H31 C3 #5 SI1 5 1 19 0 111.294 -1.901 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 110.879 -2.316 0.027 -0.056 0.350
H32 C3 #5 SI1 5 1 19 0 110.879 -2.316 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 111.059 -2.136 0.027 -0.051 0.350
H33 C3 #5 SI1 5 1 19 0 111.059 -2.136 0.001 0.000 0.050
H31 C3 #5 H32 5 1 5 0 107.828 -1.008 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 107.828 -1.008 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.819 -1.017 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.819 -1.017 0.001 0.000 0.115
H32 C3 #5 H33 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 107.808 -1.028 0.001 0.000 0.115
C2 C2A #14 SI1A 1 1 19 0 115.683 0.247 0.029 0.005 0.300
SI1A C2A #14 C2 19 1 1 0 115.683 0.247 0.063 0.020 0.500
C2 C2A #14 H21A 1 1 5 0 109.776 -0.773 0.029 -0.013 0.227
H21A C2A #14 C2 5 1 1 0 109.776 -0.773 0.004 -0.001 0.070
C2 C2A #14 H22A 1 1 5 0 109.806 -0.743 0.029 -0.012 0.227
H22A C2A #14 C2 5 1 1 0 109.806 -0.743 0.004 -0.001 0.070
SI1A C2A #14 H21A 19 1 5 0 107.177 -6.018 0.063 -0.335 0.350
H21A C2A #14 SI1A 5 1 19 0 107.177 -6.018 0.004 -0.003 0.050
SI1A C2A #14 H22A 19 1 5 0 107.523 -5.672 0.063 -0.316 0.350
H22A C2A #14 SI1A 5 1 19 0 107.523 -5.672 0.004 -0.003 0.050
H21A C2A #14 H22A 5 1 5 0 106.449 -2.387 0.004 -0.003 0.115
H22A C2A #14 H21A 5 1 5 0 106.449 -2.387 0.004 -0.003 0.115
C2A SI1A #15 CL1A 1 19 12 0 107.721 -1.226 0.063 -0.049 0.250
CL1A SI1A #15 C2A 12 19 1 0 107.721 -1.226 0.008 -0.006 0.250
C2A SI1A #15 C1A 1 19 1 0 110.250 -3.089 0.063 -0.147 0.300
C1A SI1A #15 C2A 1 19 1 0 110.250 -3.089 0.030 -0.069 0.300
C2A SI1A #15 C3A 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300
C3A SI1A #15 C2A 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300
CL1A SI1A #15 C1A 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250
C1A SI1A #15 CL1A 1 19 12 0 108.018 -0.929 0.030 -0.017 0.250
CL1A SI1A #15 C3A 12 19 1 0 108.330 -0.617 0.008 -0.003 0.250
C3A SI1A #15 CL1A 1 19 12 0 108.330 -0.617 0.027 -0.011 0.250
C1A SI1A #15 C3A 1 19 1 0 111.260 -2.079 0.030 -0.046 0.300
C3A SI1A #15 C1A 1 19 1 0 111.260 -2.079 0.027 -0.043 0.300
SI1A C1A #19 H11A 19 1 5 0 111.095 -2.100 0.030 -0.054 0.350
H11A C1A #19 SI1A 5 1 19 0 111.095 -2.100 0.001 0.000 0.050
SI1A C1A #19 H12A 19 1 5 0 111.091 -2.104 0.030 -0.055 0.350
H12A C1A #19 SI1A 5 1 19 0 111.091 -2.104 0.001 0.000 0.050
SI1A C1A #19 H13A 19 1 5 0 110.847 -2.348 0.030 -0.061 0.350
H13A C1A #19 SI1A 5 1 19 0 110.847 -2.348 0.001 0.000 0.050
H11A C1A #19 H12A 5 1 5 0 107.957 -0.879 0.001 0.000 0.115
H12A C1A #19 H11A 5 1 5 0 107.957 -0.879 0.001 0.000 0.115
H11A C1A #19 H13A 5 1 5 0 107.862 -0.974 0.001 0.000 0.115
H13A C1A #19 H11A 5 1 5 0 107.862 -0.974 0.001 0.000 0.115
H12A C1A #19 H13A 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
H13A C1A #19 H12A 5 1 5 0 107.846 -0.990 0.001 0.000 0.115
SI1A C3A #20 H31A 19 1 5 0 111.291 -1.904 0.027 -0.046 0.350
H31A C3A #20 SI1A 5 1 19 0 111.291 -1.904 0.001 0.000 0.050
SI1A C3A #20 H32A 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350
H32A C3A #20 SI1A 5 1 19 0 110.880 -2.315 0.001 0.000 0.050
SI1A C3A #20 H33A 19 1 5 0 111.058 -2.137 0.027 -0.051 0.350
H33A C3A #20 SI1A 5 1 19 0 111.058 -2.137 0.001 0.000 0.050
H31A C3A #20 H32A 5 1 5 0 107.829 -1.007 0.001 0.000 0.115
H32A C3A #20 H31A 5 1 5 0 107.829 -1.007 0.001 0.000 0.115
H31A C3A #20 H33A 5 1 5 0 107.814 -1.022 0.001 0.000 0.115
H33A C3A #20 H31A 5 1 5 0 107.814 -1.022 0.001 0.000 0.115
H32A C3A #20 H33A 5 1 5 0 107.815 -1.021 0.001 0.000 0.115
H33A C3A #20 H32A 5 1 5 0 107.815 -1.021 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -3.0760
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 C2 #4 C2A #14 SI1A 19 1 1 19 0 179.998 0.000 0.000 0.000 0.300
SI1 C2 #4 C2A #14 H21A 19 1 1 5 0 58.589 0.000 0.000 0.000 0.300
SI1 C2 #4 C2A #14 H22A 19 1 1 5 0 -58.111 0.001 0.000 0.000 0.300
CL1 SI1 #1 C1 #3 H11 12 19 1 5 0 60.501 0.000 0.000 0.000 0.152
CL1 SI1 #1 C1 #3 H12 12 19 1 5 0 -59.690 0.000 0.000 0.000 0.152
CL1 SI1 #1 C1 #3 H13 12 19 1 5 0 -179.587 0.000 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 H21 12 19 1 5 0 175.221 0.002 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 H22 12 19 1 5 0 61.111 0.000 0.000 0.000 0.152
CL1 SI1 #1 C2 #4 C2A 12 19 1 1 0 -61.984 0.000 0.000 0.000 0.150
CL1 SI1 #1 C3 #5 H31 12 19 1 5 0 58.002 0.000 0.000 0.000 0.152
CL1 SI1 #1 C3 #5 H32 12 19 1 5 0 178.025 0.000 0.000 0.000 0.152
CL1 SI1 #1 C3 #5 H33 12 19 1 5 0 -62.132 0.000 0.000 0.000 0.152
C1 SI1 #1 C2 #4 H21 1 19 1 5 0 57.577 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -56.534 0.001 0.000 0.000 0.150
C1 SI1 #1 C2 #4 C2A 1 19 1 1 0 -179.629 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H31 1 19 1 5 0 176.594 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.382 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H33 1 19 1 5 0 56.460 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H11 1 19 1 5 0 177.963 0.000 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H12 1 19 1 5 0 57.772 0.001 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -62.125 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -60.149 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H32 1 19 1 5 0 59.875 0.000 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H33 1 19 1 5 0 179.718 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 CL1A 1 1 19 12 0 61.982 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 C1A 1 1 19 1 0 179.628 0.000 0.000 0.000 0.150
C2 C2A #14 SI1A #15 C3A 1 1 19 1 0 -56.533 0.001 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -58.280 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -178.471 0.000 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H13 1 19 1 5 0 61.633 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H21 1 19 1 5 0 -66.259 0.004 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H22 1 19 1 5 0 179.630 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 C2A 1 19 1 1 0 56.535 0.001 0.000 0.000 0.150
H21 C2 #4 C2A #14 SI1A 5 1 1 19 0 -58.591 0.000 0.000 0.000 0.300
H21 C2 #4 C2A #14 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314
H21 C2 #4 C2A #14 H22A 5 1 1 5 0 63.300 -0.898 0.284 -1.386 0.314
H22 C2 #4 C2A #14 SI1A 5 1 1 19 0 58.110 0.001 0.000 0.000 0.300
H22 C2 #4 C2A #14 H21A 5 1 1 5 0 -63.299 -0.898 0.284 -1.386 0.314
H22 C2 #4 C2A #14 H22A 5 1 1 5 0 -179.999 0.000 0.284 -1.386 0.314
C2A SI1A #15 C1A #19 H11A 1 19 1 5 0 -177.961 0.000 0.000 0.000 0.150
C2A SI1A #15 C1A #19 H12A 1 19 1 5 0 -57.764 0.001 0.000 0.000 0.150
C2A SI1A #15 C1A #19 H13A 1 19 1 5 0 62.126 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H31A 1 19 1 5 0 60.149 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H32A 1 19 1 5 0 -59.875 0.000 0.000 0.000 0.150
C2A SI1A #15 C3A #20 H33A 1 19 1 5 0 -179.726 0.000 0.000 0.000 0.150
H21A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -175.224 0.002 0.000 0.000 0.152
H21A C2A #14 SI1A #15 C1A 5 1 19 1 0 -57.579 0.001 0.000 0.000 0.150
H21A C2A #14 SI1A #15 C3A 5 1 19 1 0 66.261 0.004 0.000 0.000 0.150
H22A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -61.120 0.000 0.000 0.000 0.152
H22A C2A #14 SI1A #15 C1A 5 1 19 1 0 56.526 0.001 0.000 0.000 0.150
H22A C2A #14 SI1A #15 C3A 5 1 19 1 0 -179.635 0.000 0.000 0.000 0.150
CL1A SI1A #15 C1A #19 H11A 12 19 1 5 0 -60.499 0.000 0.000 0.000 0.152
CL1A SI1A #15 C1A #19 H12A 12 19 1 5 0 59.698 0.000 0.000 0.000 0.152
CL1A SI1A #15 C1A #19 H13A 12 19 1 5 0 179.588 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H31A 12 19 1 5 0 -57.999 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H32A 12 19 1 5 0 -178.023 0.000 0.000 0.000 0.152
CL1A SI1A #15 C3A #20 H33A 12 19 1 5 0 62.126 0.000 0.000 0.000 0.152
C1A SI1A #15 C3A #20 H31A 1 19 1 5 0 -176.589 0.001 0.000 0.000 0.150
C1A SI1A #15 C3A #20 H32A 1 19 1 5 0 63.387 0.001 0.000 0.000 0.150
C1A SI1A #15 C3A #20 H33A 1 19 1 5 0 -56.464 0.001 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H11A 1 19 1 5 0 58.279 0.000 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H12A 1 19 1 5 0 178.475 0.000 0.000 0.000 0.150
C3A SI1A #15 C1A #19 H13A 1 19 1 5 0 -61.635 0.000 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = -1.7593
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-0.273 0.741 13.530 -12.789 0.745 -1.759
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H11 #6 CL1 #2 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053
H11 #6 C3 #5 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H12 #7 CL1 #2 3.347 -0.015 0.191 -0.206 0.000 3.713 0.053
H12 #7 C2 #4 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028
H13 #8 CL1 #2 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053
H13 #8 C2 #4 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028
H13 #8 C3 #5 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028
H21 #9 CL1 #2 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053
H21 #9 C1 #3 3.219 -0.004 0.112 -0.116 0.000 3.599 0.028
H21 #9 C3 #5 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H21 #9 H13 #8 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H22 #10 CL1 #2 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053
H22 #10 C1 #3 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028
H22 #10 H12 #7 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022
H31 #11 CL1 #2 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053
H31 #11 C2 #4 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028
H32 #12 CL1 #2 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053
H32 #12 C1 #3 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H32 #12 C2 #4 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H33 #13 CL1 #2 3.375 -0.023 0.173 -0.196 0.000 3.713 0.053
H33 #13 C1 #3 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H33 #13 H11 #6 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
C2A #14 CL1 #2 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136
C2A #14 C1 #3 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068
C2A #14 C3 #5 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068
C2A #14 H31 #11 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
C2A #14 H32 #12 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
SI1A #15 SI1 #1 4.663 -0.238 0.398 -0.636 19.767 4.835 0.251
SI1A #15 CL1 #2 5.386 -0.124 0.024 -0.148 -13.828 4.534 0.229
SI1A #15 C3 #5 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107
SI1A #15 H21 #9 3.096 0.837 1.386 -0.549 0.000 4.290 0.033
SI1A #15 H22 #10 3.092 0.848 1.402 -0.554 0.000 4.290 0.033
H21A #16 SI1 #1 3.096 0.837 1.386 -0.550 0.000 4.290 0.033
H21A #16 CL1 #2 3.158 0.080 0.381 -0.301 0.000 3.713 0.053
H21A #16 C3 #5 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028
H21A #16 H21 #9 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H21A #16 H22 #10 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H22A #17 SI1 #1 3.092 0.848 1.402 -0.554 0.000 4.290 0.033
H22A #17 CL1 #2 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053
H22A #17 C3 #5 3.119 0.021 0.164 -0.143 0.000 3.599 0.028
H22A #17 H21 #9 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H22A #17 H22 #10 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H22A #17 H31 #11 2.625 0.003 0.100 -0.096 0.000 2.970 0.022
CL1A #18 SI1 #1 5.386 -0.124 0.024 -0.147 -13.828 4.534 0.229
CL1A #18 C2 #4 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136
CL1A #18 H21 #9 3.158 0.080 0.381 -0.301 0.000 3.713 0.053
CL1A #18 H22 #10 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053
CL1A #18 H21A #16 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053
CL1A #18 H22A #17 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053
C1A #19 C2 #4 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068
C1A #19 H21A #16 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028
C1A #19 H22A #17 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028
C3A #20 SI1 #1 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107
C3A #20 C2 #4 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068
C3A #20 H21 #9 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028
C3A #20 H22 #10 3.119 0.021 0.164 -0.143 0.000 3.599 0.028
C3A #20 H21A #16 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028
H11A #21 CL1A #18 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053
H11A #21 C3A #20 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H12A #22 C2A #14 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028
H12A #22 H22A #17 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022
H12A #22 CL1A #18 3.348 -0.015 0.191 -0.206 0.000 3.713 0.053
H13A #23 C2A #14 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028
H13A #23 H21A #16 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H13A #23 CL1A #18 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053
H13A #23 C3A #20 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028
H31A #24 C2 #4 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H31A #24 H22 #10 2.625 0.003 0.100 -0.096 0.000 2.970 0.022
H31A #24 C2A #14 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028
H31A #24 CL1A #18 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053
H32A #25 C2 #4 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028
H32A #25 C2A #14 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H32A #25 CL1A #18 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053
H32A #25 C1A #19 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028
H33A #26 CL1A #18 3.375 -0.022 0.173 -0.196 0.000 3.713 0.053
H33A #26 C1A #19 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H33A #26 H11A #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 981051409
New Structure Name/Conformational Index: DAJXER
RING 1 HAS 4 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 10
SUBRING 4 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 CONN O1 #3 O=CN N3 #4 NC=O
C4 #5 C=ON O2 #6 O=CN C5 #7 CR4R C6 #8 CR4R
C7 #9 CR N11 #10 NC=N C21 #11 C=N N31 #12 N=C
C41 #13 CR4R C51 #14 CR4R C8 #15 CR C9 #16 CR
C10 #17 CR H3 #18 HNCO H6 #19 HC H21 #20 HC
H41 #21 HC H51 #22 HC H71 #23 HC H72 #24 HC
H73 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC
H92 #29 HC H101 #30 HC H102 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O1 #3 7 N3 #4 10
C4 #5 3 O2 #6 7 C5 #7 20 C6 #8 20
C7 #9 1 N11 #10 40 C21 #11 3 N31 #12 9
C41 #13 20 C51 #14 20 C8 #15 1 C9 #16 1
C10 #17 1 H3 #18 28 H6 #19 5 H21 #20 5
H41 #21 5 H51 #22 5 H71 #23 5 H72 #24 5
H73 #25 5 H81 #26 5 H82 #27 5 H91 #28 5
H92 #29 5 H101 #30 5 H102 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N3 #4 0.000
C4 #5 0.000 O2 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 N11 #10 0.000 C21 #11 0.000 N31 #12 0.000
C41 #13 0.000 C51 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 H3 #18 0.000 H6 #19 0.000 H21 #20 0.000
H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.585 C2 #2 0.690 O1 #3 -0.570 N3 #4 -0.490
C4 #5 0.577 O2 #6 -0.570 C5 #7 0.053 C6 #8 0.225
C7 #9 0.000 N11 #10 -0.664 C21 #11 0.440 N31 #12 -0.737
C41 #13 0.287 C51 #14 0.245 C8 #15 0.300 C9 #16 0.000
C10 #17 0.369 H3 #18 0.370 H6 #19 0.000 H21 #20 0.060
H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000
H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000
H92 #29 0.000 H101 #30 0.000 H102 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -80.97045
Bond Stretching 2.49009
Angle Bending 17.70974
Out-of-Plane Bending -0.52254
Stretch-Bend -0.95169
Bond Torsion
Rotatable Bonds 0.17840
Ring Bonds 4.79722
Total Torsion 4.97562
Nonbonded
vdW Repulsion 55.95435
vdW Attraction -37.55052
Net vdW 18.40383
Electrostatic -123.07550
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.379 1.369 0.010 0.043 5.829
N1 #1 C6 #8 10 20 0 1.485 1.456 0.029 0.240 4.240
N1 #1 C8 #15 10 1 0 1.461 1.436 0.025 0.198 4.664
C2 #2 O1 #3 3 7 0 1.230 1.222 0.008 0.062 12.950
C2 #2 N3 #4 3 10 0 1.364 1.369 -0.005 0.009 5.829
N3 #4 C4 #5 10 3 0 1.375 1.369 0.006 0.016 5.829
N3 #4 H3 #18 10 28 0 1.009 1.015 -0.006 0.018 6.663
C4 #5 O2 #6 3 7 0 1.236 1.222 0.014 0.170 12.950
C4 #5 C5 #7 3 20 0 1.548 1.530 0.018 0.076 3.298
C5 #7 C6 #8 20 20 0 1.550 1.526 0.024 0.141 3.663
C5 #7 C7 #9 20 1 0 1.538 1.504 0.034 0.361 4.650
C5 #7 C41 #13 20 20 0 1.550 1.526 0.024 0.140 3.663
C6 #8 C51 #14 20 20 0 1.553 1.526 0.027 0.183 3.663
C6 #8 H6 #19 20 5 0 1.098 1.093 0.005 0.010 4.852
C7 #9 H71 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #9 H72 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #9 H73 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
N11 #10 C21 #11 40 3 0 1.363 1.370 -0.007 0.023 6.110
N11 #10 C51 #14 40 20 0 1.438 1.427 0.011 0.042 4.784
N11 #10 C10 #17 40 1 0 1.445 1.446 -0.001 0.000 4.922
C21 #11 N31 #12 3 9 0 1.296 1.290 0.006 0.026 10.077
C21 #11 H21 #20 3 5 0 1.102 1.101 0.001 0.000 4.650
N31 #12 C41 #13 9 20 0 1.477 1.447 0.030 0.276 4.401
C41 #13 C51 #14 20 20 0 1.556 1.526 0.030 0.218 3.663
C41 #13 H41 #21 20 5 0 1.095 1.093 0.002 0.001 4.852
C51 #14 H51 #22 20 5 0 1.094 1.093 0.001 0.000 4.852
C8 #15 C9 #16 1 1 0 1.527 1.508 0.019 0.104 4.258
C8 #15 H81 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #15 H82 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #16 C10 #17 1 1 0 1.527 1.508 0.019 0.102 4.258
C9 #16 H91 #28 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #16 H92 #29 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #17 H101 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #17 H102 #31 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 2.4901
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 20 0 124.126 122.540 1.586 0.051 0.936
C2 N1 #1 C8 3 10 1 0 118.483 119.600 -1.117 0.023 0.821
C6 N1 #1 C8 20 10 1 0 117.058 119.679 -2.621 0.147 0.960
N1 C2 #2 O1 10 3 7 0 123.188 127.152 -3.964 0.321 0.907
N1 C2 #2 N3 10 3 10 0 117.304 114.923 2.381 0.197 1.612
O1 C2 #2 N3 7 3 10 0 119.508 127.152 -7.644 1.224 0.907
C2 N3 #4 C4 3 10 3 0 128.939 120.274 8.665 1.096 0.709
C2 N3 #4 H3 3 10 28 0 114.790 120.277 -5.487 0.394 0.575
C4 N3 #4 H3 3 10 28 0 114.582 120.277 -5.695 0.425 0.575
N3 C4 #5 O2 10 3 7 0 118.736 127.152 -8.416 1.491 0.907
N3 C4 #5 C5 10 3 20 0 116.235 115.213 1.022 0.023 1.019
O2 C4 #5 C5 7 3 20 0 124.993 129.492 -4.499 0.326 0.713
C4 C5 #7 C6 3 20 20 0 115.949 118.273 -2.324 0.102 0.849
C4 C5 #7 C7 3 20 1 0 110.801 114.940 -4.139 0.350 0.906
C4 C5 #7 C41 3 20 20 0 117.097 118.273 -1.176 0.026 0.849
C6 C5 #7 C7 20 20 1 0 110.921 113.313 -2.392 0.064 0.502
C6 C5 #7 C41 20 20 20 4 89.486 90.294 -0.807 0.017 1.149
C7 C5 #7 C41 1 20 20 0 110.996 113.313 -2.317 0.060 0.502
N1 C6 #8 C5 10 20 20 0 115.574 113.170 2.404 0.129 1.032
N1 C6 #8 C51 10 20 20 0 116.157 113.170 2.987 0.198 1.032
N1 C6 #8 H6 10 20 5 0 108.735 112.010 -3.275 0.159 0.663
C5 C6 #8 C51 20 20 20 4 89.892 90.294 -0.402 0.004 1.149
C5 C6 #8 H6 20 20 5 0 113.424 113.940 -0.516 0.003 0.564
C51 C6 #8 H6 20 20 5 0 112.197 113.940 -1.743 0.038 0.564
C5 C7 #9 H71 20 1 5 0 111.840 111.000 0.840 0.011 0.706
C5 C7 #9 H72 20 1 5 0 110.794 111.000 -0.206 0.001 0.706
C5 C7 #9 H73 20 1 5 0 110.666 111.000 -0.334 0.002 0.706
H71 C7 #9 H72 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
H71 C7 #9 H73 5 1 5 0 107.772 108.836 -1.064 0.013 0.516
H72 C7 #9 H73 5 1 5 0 108.033 108.836 -0.803 0.007 0.516
C21 N11 #10 C51 3 40 20 0 106.317 112.139 -5.822 0.874 1.130
C21 N11 #10 C10 3 40 1 0 125.398 118.319 7.079 1.051 1.007
C51 N11 #10 C10 20 40 1 0 122.355 114.970 7.385 1.187 1.047
N11 C21 #11 N31 40 3 9 0 118.606 128.078 -9.472 1.770 0.844
N11 C21 #11 H21 40 3 5 0 116.880 111.684 5.196 0.547 0.959
N31 C21 #11 H21 9 3 5 0 124.488 119.491 4.997 0.329 0.623
C21 N31 #12 C41 3 9 20 0 105.442 109.751 -4.309 0.502 1.198
C5 C41 #13 N31 20 20 9 0 114.758 109.640 5.118 0.611 1.103
C5 C41 #13 C51 20 20 20 4 89.805 90.294 -0.489 0.006 1.149
C5 C41 #13 H41 20 20 5 0 116.856 113.940 2.916 0.103 0.564
N31 C41 #13 C51 9 20 20 0 104.802 109.640 -4.838 0.585 1.103
N31 C41 #13 H41 9 20 5 0 112.508 112.826 -0.318 0.001 0.657
C51 C41 #13 H41 20 20 5 0 115.586 113.940 1.646 0.033 0.564
C6 C51 #14 N11 20 20 40 0 116.259 110.254 6.005 0.831 1.097
C6 C51 #14 C41 20 20 20 4 89.142 90.294 -1.152 0.034 1.149
C6 C51 #14 H51 20 20 5 0 115.741 113.940 1.801 0.040 0.564
N11 C51 #14 C41 40 20 20 0 103.561 110.254 -6.693 1.128 1.097
N11 C51 #14 H51 40 20 5 0 113.586 111.331 2.255 0.075 0.682
C41 C51 #14 H51 20 20 5 0 115.535 113.940 1.595 0.031 0.564
N1 C8 #15 C9 10 1 1 0 112.065 109.960 2.105 0.100 1.050
N1 C8 #15 H81 10 1 5 0 108.706 107.646 1.060 0.018 0.740
N1 C8 #15 H82 10 1 5 0 108.858 107.646 1.212 0.024 0.740
C9 C8 #15 H81 1 1 5 0 110.943 110.549 0.394 0.002 0.636
C9 C8 #15 H82 1 1 5 0 109.193 110.549 -1.356 0.026 0.636
H81 C8 #15 H82 5 1 5 0 106.923 108.836 -1.913 0.042 0.516
C8 C9 #16 C10 1 1 1 0 112.771 109.608 3.163 0.183 0.851
C8 C9 #16 H91 1 1 5 0 110.169 110.549 -0.380 0.002 0.636
C8 C9 #16 H92 1 1 5 0 108.572 110.549 -1.977 0.055 0.636
C10 C9 #16 H91 1 1 5 0 109.994 110.549 -0.555 0.004 0.636
C10 C9 #16 H92 1 1 5 0 108.267 110.549 -2.282 0.074 0.636
H91 C9 #16 H92 5 1 5 0 106.864 108.836 -1.972 0.045 0.516
N11 C10 #17 C9 40 1 1 0 112.544 108.678 3.866 0.360 1.130
N11 C10 #17 H101 40 1 5 0 109.625 109.870 -0.245 0.001 0.719
N11 C10 #17 H102 40 1 5 0 109.091 109.870 -0.779 0.010 0.719
C9 C10 #17 H101 1 1 5 0 109.968 110.549 -0.581 0.005 0.636
C9 C10 #17 H102 1 1 5 0 109.029 110.549 -1.520 0.033 0.636
H101 C10 #17 H102 5 1 5 0 106.390 108.836 -2.446 0.069 0.516
TOTAL ANGLE STRAIN ENERGY = 17.7097
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 20 0 124.126 1.586 0.010 0.012 0.300
C6 N1 #1 C2 20 10 3 0 124.126 1.586 0.029 0.034 0.300
C2 N1 #1 C8 3 10 1 0 118.483 -1.117 0.010 -0.010 0.340
C8 N1 #1 C2 1 10 3 0 118.483 -1.117 0.025 0.001 -0.021
C6 N1 #1 C8 20 10 1 0 117.058 -2.621 0.029 -0.057 0.300
C8 N1 #1 C6 1 10 20 0 117.058 -2.621 0.025 -0.049 0.300
N1 C2 #2 O1 10 3 7 0 123.188 -3.964 0.010 -0.036 0.353
O1 C2 #2 N1 7 3 10 0 123.188 -3.964 0.008 -0.063 0.771
N1 C2 #2 N3 10 3 10 0 117.304 2.381 0.010 0.065 1.050
N3 C2 #2 N1 10 3 10 0 117.304 2.381 -0.005 -0.029 1.050
O1 C2 #2 N3 7 3 10 0 119.508 -7.644 0.008 -0.121 0.771
N3 C2 #2 O1 10 3 7 0 119.508 -7.644 -0.005 0.032 0.353
C2 N3 #4 C4 3 10 3 0 128.939 8.665 -0.005 0.022 -0.219
C4 N3 #4 C2 3 10 3 0 128.939 8.665 0.006 -0.029 -0.219
C2 N3 #4 H3 3 10 28 0 114.790 -5.487 -0.005 0.009 0.137
H3 N3 #4 C2 28 10 3 0 114.790 -5.487 -0.006 0.005 0.066
C4 N3 #4 H3 3 10 28 0 114.582 -5.695 0.006 -0.012 0.137
H3 N3 #4 C4 28 10 3 0 114.582 -5.695 -0.006 0.006 0.066
N3 C4 #5 O2 10 3 7 0 118.736 -8.416 0.006 -0.046 0.353
O2 C4 #5 N3 7 3 10 0 118.736 -8.416 0.014 -0.223 0.771
N3 C4 #5 C5 10 3 20 0 116.235 1.022 0.006 0.005 0.300
C5 C4 #5 N3 20 3 10 0 116.235 1.022 0.018 0.014 0.300
O2 C4 #5 C5 7 3 20 0 124.993 -4.499 0.014 -0.134 0.865
C5 C4 #5 O2 20 3 7 0 124.993 -4.499 0.018 0.037 -0.181
C4 C5 #7 C6 3 20 20 0 115.949 -2.324 0.018 -0.032 0.300
C6 C5 #7 C4 20 20 3 0 115.949 -2.324 0.024 -0.041 0.300
C4 C5 #7 C7 3 20 1 0 110.801 -4.139 0.018 -0.057 0.300
C7 C5 #7 C4 1 20 3 0 110.801 -4.139 0.034 -0.106 0.300
C4 C5 #7 C41 3 20 20 0 117.097 -1.176 0.018 -0.016 0.300
C41 C5 #7 C4 20 20 3 0 117.097 -1.176 0.024 -0.021 0.300
C6 C5 #7 C7 20 20 1 0 110.921 -2.392 0.024 -0.001 0.004
C7 C5 #7 C6 1 20 20 0 110.921 -2.392 0.034 -0.037 0.179
C6 C5 #7 C41 20 20 20 4 89.486 -0.807 0.024 -0.014 0.283
C41 C5 #7 C6 20 20 20 4 89.486 -0.807 0.024 -0.014 0.283
C7 C5 #7 C41 1 20 20 0 110.996 -2.317 0.034 -0.035 0.179
C41 C5 #7 C7 20 20 1 0 110.996 -2.317 0.024 -0.001 0.004
N1 C6 #8 C5 10 20 20 0 115.574 2.404 0.029 0.052 0.300
C5 C6 #8 N1 20 20 10 0 115.574 2.404 0.024 0.043 0.300
N1 C6 #8 C51 10 20 20 0 116.157 2.987 0.029 0.065 0.300
C51 C6 #8 N1 20 20 10 0 116.157 2.987 0.027 0.061 0.300
N1 C6 #8 H6 10 20 5 0 108.735 -3.275 0.029 -0.071 0.300
H6 C6 #8 N1 5 20 10 0 108.735 -3.275 0.005 -0.005 0.100
C5 C6 #8 C51 20 20 20 4 89.892 -0.402 0.024 -0.007 0.283
C51 C6 #8 C5 20 20 20 4 89.892 -0.402 0.027 -0.008 0.283
C5 C6 #8 H6 20 20 5 0 113.424 -0.516 0.024 -0.002 0.079
H6 C6 #8 C5 5 20 20 0 113.424 -0.516 0.005 -0.001 0.101
C51 C6 #8 H6 20 20 5 0 112.197 -1.743 0.027 -0.009 0.079
H6 C6 #8 C51 5 20 20 0 112.197 -1.743 0.005 -0.002 0.101
C5 C7 #9 H71 20 1 5 0 111.840 0.840 0.034 0.023 0.327
H71 C7 #9 C5 5 1 20 0 111.840 0.840 0.003 0.000 0.069
C5 C7 #9 H72 20 1 5 0 110.794 -0.206 0.034 -0.006 0.327
H72 C7 #9 C5 5 1 20 0 110.794 -0.206 0.003 0.000 0.069
C5 C7 #9 H73 20 1 5 0 110.666 -0.334 0.034 -0.009 0.327
H73 C7 #9 C5 5 1 20 0 110.666 -0.334 0.003 0.000 0.069
H71 C7 #9 H72 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115
H72 C7 #9 H71 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115
H71 C7 #9 H73 5 1 5 0 107.772 -1.064 0.003 -0.001 0.115
H73 C7 #9 H71 5 1 5 0 107.772 -1.064 0.003 -0.001 0.115
H72 C7 #9 H73 5 1 5 0 108.033 -0.803 0.003 -0.001 0.115
H73 C7 #9 H72 5 1 5 0 108.033 -0.803 0.003 -0.001 0.115
C21 N11 #10 C51 3 40 20 0 106.317 -5.822 -0.007 0.031 0.300
C51 N11 #10 C21 20 40 3 0 106.317 -5.822 0.011 -0.049 0.300
C21 N11 #10 C10 3 40 1 0 125.398 7.079 -0.007 -0.038 0.300
C10 N11 #10 C21 1 40 3 0 125.398 7.079 -0.001 -0.005 0.300
C51 N11 #10 C10 20 40 1 0 122.355 7.385 0.011 0.062 0.300
C10 N11 #10 C51 1 40 20 0 122.355 7.385 -0.001 -0.006 0.300
N11 C21 #11 N31 40 3 9 0 118.606 -9.472 -0.007 0.044 0.260
N31 C21 #11 N11 9 3 40 0 118.606 -9.472 0.006 -0.097 0.680
N11 C21 #11 H21 40 3 5 0 116.880 5.196 -0.007 -0.064 0.685
H21 C21 #11 N11 5 3 40 0 116.880 5.196 0.001 0.001 0.087
N31 C21 #11 H21 9 3 5 0 124.488 4.997 0.006 0.050 0.669
H21 C21 #11 N31 5 3 9 0 124.488 4.997 0.001 0.000 0.037
C21 N31 #12 C41 3 9 20 0 105.442 -4.309 0.006 -0.019 0.300
C41 N31 #12 C21 20 9 3 0 105.442 -4.309 0.030 -0.099 0.300
C5 C41 #13 N31 20 20 9 0 114.758 5.118 0.024 0.091 0.300
N31 C41 #13 C5 9 20 20 0 114.758 5.118 0.030 0.117 0.300
C5 C41 #13 C51 20 20 20 4 89.805 -0.489 0.024 -0.008 0.283
C51 C41 #13 C5 20 20 20 4 89.805 -0.489 0.030 -0.010 0.283
C5 C41 #13 H41 20 20 5 0 116.856 2.916 0.024 0.014 0.079
H41 C41 #13 C5 5 20 20 0 116.856 2.916 0.002 0.001 0.101
N31 C41 #13 C51 9 20 20 0 104.802 -4.838 0.030 -0.111 0.300
C51 C41 #13 N31 20 20 9 0 104.802 -4.838 0.030 -0.108 0.300
N31 C41 #13 H41 9 20 5 0 112.508 -0.318 0.030 -0.007 0.300
H41 C41 #13 N31 5 20 9 0 112.508 -0.318 0.002 0.000 0.100
C51 C41 #13 H41 20 20 5 0 115.586 1.646 0.030 0.010 0.079
H41 C41 #13 C51 5 20 20 0 115.586 1.646 0.002 0.001 0.101
C6 C51 #14 N11 20 20 40 0 116.259 6.005 0.027 0.123 0.300
N11 C51 #14 C6 40 20 20 0 116.259 6.005 0.011 0.050 0.300
C6 C51 #14 C41 20 20 20 4 89.142 -1.152 0.027 -0.022 0.283
C41 C51 #14 C6 20 20 20 4 89.142 -1.152 0.030 -0.024 0.283
C6 C51 #14 H51 20 20 5 0 115.741 1.801 0.027 0.010 0.079
H51 C51 #14 C6 5 20 20 0 115.741 1.801 0.001 0.000 0.101
N11 C51 #14 C41 40 20 20 0 103.561 -6.693 0.011 -0.056 0.300
C41 C51 #14 N11 20 20 40 0 103.561 -6.693 0.030 -0.149 0.300
N11 C51 #14 H51 40 20 5 0 113.586 2.255 0.011 0.019 0.300
H51 C51 #14 N11 5 20 40 0 113.586 2.255 0.001 0.000 0.100
C41 C51 #14 H51 20 20 5 0 115.535 1.595 0.030 0.009 0.079
H51 C51 #14 C41 5 20 20 0 115.535 1.595 0.001 0.000 0.101
N1 C8 #15 C9 10 1 1 0 112.065 2.105 0.025 0.044 0.338
C9 C8 #15 N1 1 1 10 0 112.065 2.105 0.019 0.019 0.187
N1 C8 #15 H81 10 1 5 0 108.706 1.060 0.025 0.017 0.261
H81 C8 #15 N1 5 1 10 0 108.706 1.060 0.003 0.000 0.043
N1 C8 #15 H82 10 1 5 0 108.858 1.212 0.025 0.020 0.261
H82 C8 #15 N1 5 1 10 0 108.858 1.212 0.003 0.000 0.043
C9 C8 #15 H81 1 1 5 0 110.943 0.394 0.019 0.004 0.227
H81 C8 #15 C9 5 1 1 0 110.943 0.394 0.003 0.000 0.070
C9 C8 #15 H82 1 1 5 0 109.193 -1.356 0.019 -0.015 0.227
H82 C8 #15 C9 5 1 1 0 109.193 -1.356 0.003 -0.001 0.070
H81 C8 #15 H82 5 1 5 0 106.923 -1.913 0.003 -0.002 0.115
H82 C8 #15 H81 5 1 5 0 106.923 -1.913 0.003 -0.002 0.115
C8 C9 #16 C10 1 1 1 0 112.771 3.163 0.019 0.031 0.206
C10 C9 #16 C8 1 1 1 0 112.771 3.163 0.019 0.030 0.206
C8 C9 #16 H91 1 1 5 0 110.169 -0.380 0.019 -0.004 0.227
H91 C9 #16 C8 5 1 1 0 110.169 -0.380 0.004 0.000 0.070
C8 C9 #16 H92 1 1 5 0 108.572 -1.977 0.019 -0.021 0.227
H92 C9 #16 C8 5 1 1 0 108.572 -1.977 0.003 -0.001 0.070
C10 C9 #16 H91 1 1 5 0 109.994 -0.555 0.019 -0.006 0.227
H91 C9 #16 C10 5 1 1 0 109.994 -0.555 0.004 0.000 0.070
C10 C9 #16 H92 1 1 5 0 108.267 -2.282 0.019 -0.024 0.227
H92 C9 #16 C10 5 1 1 0 108.267 -2.282 0.003 -0.001 0.070
H91 C9 #16 H92 5 1 5 0 106.864 -1.972 0.004 -0.002 0.115
H92 C9 #16 H91 5 1 5 0 106.864 -1.972 0.003 -0.002 0.115
N11 C10 #17 C9 40 1 1 0 112.544 3.866 -0.001 -0.003 0.300
C9 C10 #17 N11 1 1 40 0 112.544 3.866 0.019 0.054 0.300
N11 C10 #17 H101 40 1 5 0 109.625 -0.245 -0.001 0.000 0.335
H101 C10 #17 N11 5 1 40 0 109.625 -0.245 0.004 0.000 0.023
N11 C10 #17 H102 40 1 5 0 109.091 -0.779 -0.001 0.001 0.335
H102 C10 #17 N11 5 1 40 0 109.091 -0.779 0.003 0.000 0.023
C9 C10 #17 H101 1 1 5 0 109.968 -0.581 0.019 -0.006 0.227
H101 C10 #17 C9 5 1 1 0 109.968 -0.581 0.004 0.000 0.070
C9 C10 #17 H102 1 1 5 0 109.029 -1.520 0.019 -0.016 0.227
H102 C10 #17 C9 5 1 1 0 109.029 -1.520 0.003 -0.001 0.070
H101 C10 #17 H102 5 1 5 0 106.390 -2.446 0.004 -0.003 0.115
H102 C10 #17 H101 5 1 5 0 106.390 -2.446 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9517
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 C8 #15 3 10 20 1 6.004 -0.016 -0.020
C2 N1 C8 C6 #8 3 10 1 20 -5.653 -0.014 -0.020
C6 N1 C8 C2 #2 20 10 1 3 5.580 -0.014 -0.020
N1 C2 O1 N3 #4 10 3 7 10 0.104 0.000 0.113
N1 C2 N3 O1 #3 10 3 10 7 -0.098 0.000 0.113
O1 C2 N3 N1 #1 7 3 10 10 0.100 0.000 0.113
C2 N3 C4 H3 #18 3 10 3 28 -14.295 -0.134 -0.030
C2 N3 H3 C4 #5 3 10 28 3 12.213 -0.098 -0.030
C4 N3 H3 C2 #2 3 10 28 3 -12.193 -0.098 -0.030
N3 C4 O2 C5 #7 10 3 7 20 -1.859 0.010 0.129
N3 C4 C5 O2 #6 10 3 20 7 1.817 0.009 0.129
O2 C4 C5 N3 #4 7 3 20 10 -1.990 0.011 0.129
C21 N11 C51 C10 #17 3 40 20 1 -21.614 -0.051 -0.005
C21 N11 C10 C51 #14 3 40 1 20 25.701 -0.072 -0.005
C51 N11 C10 C21 #11 20 40 1 3 -24.739 -0.067 -0.005
N11 C21 N31 H21 #20 40 3 9 5 1.589 0.004 0.067
N11 C21 H21 N31 #12 40 3 5 9 -1.564 0.004 0.067
N31 C21 H21 N11 #10 9 3 5 40 1.693 0.004 0.067
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5225
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #4 C4 10 3 10 3 0 14.453 0.374 0.000 6.000 0.000
N1 C2 #2 N3 #4 H3 10 3 10 28 0 178.671 0.003 0.000 3.495 1.291
N1 C6 #8 C5 #7 C4 10 20 20 3 0 10.743 0.185 0.000 0.000 0.200
N1 C6 #8 C5 #7 C7 10 20 20 1 0 138.250 0.158 0.000 0.000 0.200
N1 C6 #8 C5 #7 C41 10 20 20 20 0 -109.405 0.185 0.000 0.000 0.200
N1 C6 #8 C51 #14 N11 10 20 20 40 0 4.210 0.198 0.000 0.000 0.200
N1 C6 #8 C51 #14 C41 10 20 20 20 0 108.931 0.184 0.000 0.000 0.200
N1 C6 #8 C51 #14 H51 10 20 20 5 0 -132.944 0.178 0.000 0.000 0.200
N1 C8 #15 C9 #16 C10 10 1 1 1 0 69.052 0.017 0.000 0.000 0.300
N1 C8 #15 C9 #16 H91 10 1 1 5 0 -54.262 0.010 0.000 0.000 0.427
N1 C8 #15 C9 #16 H92 10 1 1 5 0 -170.970 0.023 0.000 0.000 0.427
C2 N1 #1 C6 #8 C5 3 10 20 20 0 -7.490 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #8 C51 3 10 20 20 0 -110.947 0.000 0.000 0.000 0.000
C2 N1 #1 C6 #8 H6 3 10 20 5 0 121.390 0.000 0.000 0.000 0.000
C2 N1 #1 C8 #15 C9 3 10 1 1 0 84.874 0.477 -1.027 0.694 0.948
C2 N1 #1 C8 #15 H81 3 10 1 5 0 -152.139 0.185 -2.099 1.363 0.021
C2 N1 #1 C8 #15 H82 3 10 1 5 0 -36.009 -1.420 -2.099 1.363 0.021
C2 N3 #4 C4 #5 O2 3 10 3 7 0 171.795 -0.015 0.776 -0.585 -0.145
C2 N3 #4 C4 #5 C5 3 10 3 20 0 -10.277 0.191 0.000 6.000 0.000
O1 C2 #2 N1 #1 C6 7 3 10 20 0 175.570 0.036 0.000 6.000 0.000
O1 C2 #2 N1 #1 C8 7 3 10 1 0 2.404 -0.454 -0.319 6.294 -0.147
O1 C2 #2 N3 #4 C4 7 3 10 3 0 -165.434 -0.045 0.776 -0.585 -0.145
O1 C2 #2 N3 #4 H3 7 3 10 28 0 -1.216 0.984 1.435 4.975 -0.454
N3 C2 #2 N1 #1 C6 10 3 10 20 0 -4.313 0.034 0.000 6.000 0.000
N3 C2 #2 N1 #1 C8 10 3 10 1 0 -177.479 0.012 0.000 6.000 0.000
N3 C4 #5 C5 #7 C6 10 3 20 20 0 -3.154 -0.298 0.000 0.000 -0.300
N3 C4 #5 C5 #7 C7 10 3 20 1 0 -130.721 -0.277 0.000 0.000 -0.300
N3 C4 #5 C5 #7 C41 10 3 20 20 0 100.603 -0.229 0.000 0.000 -0.300
C4 C5 #7 C6 #8 C51 3 20 20 20 0 129.940 0.000 0.000 0.000 0.000
C4 C5 #7 C6 #8 H6 3 20 20 5 0 -115.798 0.082 0.000 0.000 0.083
C4 C5 #7 C7 #9 H71 3 20 1 5 0 178.857 0.000 0.000 0.000 0.350
C4 C5 #7 C7 #9 H72 3 20 1 5 0 -61.129 0.000 0.000 0.000 0.350
C4 C5 #7 C7 #9 H73 3 20 1 5 0 58.683 0.000 0.000 0.000 0.350
C4 C5 #7 C41 #13 N31 3 20 20 9 0 -22.671 0.137 0.000 0.000 0.200
C4 C5 #7 C41 #13 C51 3 20 20 20 0 -128.918 0.000 0.000 0.000 0.000
C4 C5 #7 C41 #13 H41 3 20 20 5 0 112.243 0.080 0.000 0.000 0.083
O2 C4 #5 N3 #4 H3 7 3 10 28 0 7.550 1.078 1.435 4.975 -0.454
O2 C4 #5 C5 #7 C6 7 3 20 20 0 174.628 0.000 0.000 0.000 0.000
O2 C4 #5 C5 #7 C7 7 3 20 1 0 47.061 0.259 0.000 0.400 0.400
O2 C4 #5 C5 #7 C41 7 3 20 20 0 -81.616 0.000 0.000 0.000 0.000
C5 C4 #5 N3 #4 H3 20 3 10 28 0 -174.522 0.055 0.000 6.000 0.000
C5 C6 #8 N1 #1 C8 20 20 10 1 0 165.765 0.000 0.000 0.000 0.000
C5 C6 #8 C51 #14 N11 20 20 20 40 0 -114.476 0.196 0.000 0.000 0.200
C5 C6 #8 C51 #14 C41 20 20 20 20 4 -9.755 0.000 0.000 0.000 0.000
C5 C6 #8 C51 #14 H51 20 20 20 5 0 108.370 0.260 -0.057 0.000 0.307
C5 C41 #13 N31 #12 C21 20 20 9 3 0 -104.459 0.000 0.000 0.000 0.000
C5 C41 #13 C51 #14 C6 20 20 20 20 4 9.756 0.000 0.000 0.000 0.000
C5 C41 #13 C51 #14 N11 20 20 20 40 0 126.600 0.194 0.000 0.000 0.200
C5 C41 #13 C51 #14 H51 20 20 20 5 0 -108.553 0.261 -0.057 0.000 0.307
C6 N1 #1 C8 #15 C9 20 10 1 1 0 -88.775 0.140 0.000 0.000 0.300
C6 N1 #1 C8 #15 H81 20 10 1 5 0 34.212 0.117 0.000 0.000 0.300
C6 N1 #1 C8 #15 H82 20 10 1 5 0 150.342 0.147 0.000 0.000 0.300
C6 C5 #7 C7 #9 H71 20 20 1 5 0 48.589 0.031 0.000 0.000 0.361
C6 C5 #7 C7 #9 H72 20 20 1 5 0 168.604 0.031 0.000 0.000 0.361
C6 C5 #7 C7 #9 H73 20 20 1 5 0 -71.585 0.032 0.000 0.000 0.361
C6 C5 #7 C41 #13 N31 20 20 20 9 0 96.470 0.133 0.000 0.000 0.200
C6 C5 #7 C41 #13 C51 20 20 20 20 4 -9.777 0.000 0.000 0.000 0.000
C6 C5 #7 C41 #13 H41 20 20 20 5 0 -128.616 0.281 -0.057 0.000 0.307
C6 C51 #14 N11 #10 C21 20 20 40 3 0 85.618 0.115 0.000 0.000 0.297
C6 C51 #14 N11 #10 C10 20 20 40 1 0 -68.530 0.015 0.000 0.000 0.297
C6 C51 #14 C41 #13 N31 20 20 20 9 0 -105.855 0.174 0.000 0.000 0.200
C6 C51 #14 C41 #13 H41 20 20 20 5 0 129.706 0.277 -0.057 0.000 0.307
C7 C5 #7 C6 #8 C51 1 20 20 20 0 -102.552 0.027 -0.063 -0.064 0.140
C7 C5 #7 C6 #8 H6 1 20 20 5 0 11.709 0.385 0.067 0.081 0.347
C7 C5 #7 C41 #13 N31 1 20 20 9 0 -151.255 0.093 0.000 0.000 0.200
C7 C5 #7 C41 #13 C51 1 20 20 20 0 102.498 0.027 -0.063 -0.064 0.140
C7 C5 #7 C41 #13 H41 1 20 20 5 0 -16.341 0.359 0.067 0.081 0.347
N11 C21 #11 N31 #12 C41 40 3 9 20 0 1.314 0.008 0.000 16.000 0.000
N11 C51 #14 C6 #8 H6 40 20 20 5 0 130.146 0.186 0.000 0.000 0.200
N11 C51 #14 C41 #13 N31 40 20 20 9 0 10.989 0.184 0.000 0.000 0.200
N11 C51 #14 C41 #13 H41 40 20 20 5 0 -113.450 0.194 0.000 0.000 0.200
N11 C10 #17 C9 #16 C8 40 1 1 1 0 -61.577 0.001 0.000 0.000 0.300
N11 C10 #17 C9 #16 H91 40 1 1 5 0 61.834 0.001 0.000 0.000 0.300
N11 C10 #17 C9 #16 H92 40 1 1 5 0 178.270 0.001 0.000 0.000 0.300
C21 N11 #10 C51 #14 C41 3 40 20 20 0 -10.227 0.276 0.000 0.000 0.297
C21 N11 #10 C51 #14 H51 3 40 20 5 0 -136.324 0.246 0.000 0.000 0.297
C21 N11 #10 C10 #17 C9 3 40 1 1 0 -67.014 0.008 0.000 0.000 0.250
C21 N11 #10 C10 #17 H101 3 40 1 5 0 170.263 0.016 0.000 0.000 0.250
C21 N11 #10 C10 #17 H102 3 40 1 5 0 54.133 0.006 0.000 0.000 0.250
C21 N31 #12 C41 #13 C51 3 9 20 20 0 -7.683 0.000 0.000 0.000 0.000
C21 N31 #12 C41 #13 H41 3 9 20 5 0 118.689 0.000 0.000 0.000 0.000
N31 C21 #11 N11 #10 C51 9 3 40 20 0 6.259 0.046 0.000 3.900 0.000
N31 C21 #11 N11 #10 C10 9 3 40 1 0 159.395 0.483 0.000 3.900 0.000
N31 C41 #13 C51 #14 H51 9 20 20 5 0 135.836 0.168 0.000 0.000 0.200
C41 C5 #7 C6 #8 C51 20 20 20 20 4 9.793 0.000 0.000 0.000 0.000
C41 C5 #7 C6 #8 H6 20 20 20 5 0 124.054 0.291 -0.057 0.000 0.307
C41 C5 #7 C7 #9 H71 20 20 1 5 0 -49.253 0.028 0.000 0.000 0.361
C41 C5 #7 C7 #9 H72 20 20 1 5 0 70.762 0.028 0.000 0.000 0.361
C41 C5 #7 C7 #9 H73 20 20 1 5 0 -169.427 0.027 0.000 0.000 0.361
C41 N31 #12 C21 #11 H21 20 9 3 5 0 179.386 0.002 0.000 16.000 0.000
C41 C51 #14 C6 #8 H6 20 20 20 5 0 -125.133 0.289 -0.057 0.000 0.307
C41 C51 #14 N11 #10 C10 20 20 40 1 0 -164.375 0.047 0.000 0.000 0.297
C51 C6 #8 N1 #1 C8 20 20 10 1 0 62.308 0.000 0.000 0.000 0.000
C51 N11 #10 C21 #11 H21 20 40 3 5 0 -171.959 0.076 0.000 3.900 0.000
C51 N11 #10 C10 #17 C9 20 40 1 1 0 82.097 0.075 0.000 0.000 0.250
C51 N11 #10 C10 #17 H101 20 40 1 5 0 -40.626 0.059 0.000 0.000 0.250
C51 N11 #10 C10 #17 H102 20 40 1 5 0 -156.756 0.082 0.000 0.000 0.250
C8 N1 #1 C6 #8 H6 1 10 20 5 0 -65.355 0.000 0.000 0.000 0.000
C8 C9 #16 C10 #17 H101 1 1 1 5 0 60.953 -0.007 0.639 -0.630 0.264
C8 C9 #16 C10 #17 H102 1 1 1 5 0 177.241 0.000 0.639 -0.630 0.264
C10 N11 #10 C21 #11 H21 1 40 3 5 0 -18.824 0.406 0.000 3.900 0.000
C10 N11 #10 C51 #14 H51 1 40 20 5 0 69.528 0.018 0.000 0.000 0.297
C10 C9 #16 C8 #15 H81 1 1 1 5 0 -52.661 0.125 0.639 -0.630 0.264
C10 C9 #16 C8 #15 H82 1 1 1 5 0 -170.258 0.003 0.639 -0.630 0.264
H6 C6 #8 C51 #14 H51 5 20 20 5 0 -7.009 0.410 0.000 0.000 0.424
H41 C41 #13 C51 #14 H51 5 20 20 5 0 11.397 0.387 0.000 0.000 0.424
H81 C8 #15 C9 #16 H91 5 1 1 5 0 -175.975 -0.003 0.284 -1.386 0.314
H81 C8 #15 C9 #16 H92 5 1 1 5 0 67.317 -0.972 0.284 -1.386 0.314
H82 C8 #15 C9 #16 H91 5 1 1 5 0 66.428 -0.957 0.284 -1.386 0.314
H82 C8 #15 C9 #16 H92 5 1 1 5 0 -50.280 -0.567 0.284 -1.386 0.314
H91 C9 #16 C10 #17 H101 5 1 1 5 0 -175.636 -0.004 0.284 -1.386 0.314
H91 C9 #16 C10 #17 H102 5 1 1 5 0 -59.348 -0.811 0.284 -1.386 0.314
H92 C9 #16 C10 #17 H101 5 1 1 5 0 -59.200 -0.808 0.284 -1.386 0.314
H92 C9 #16 C10 #17 H102 5 1 1 5 0 57.088 -0.756 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.9756
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-104.493 18.404 55.954 -37.551 -123.076 0.178
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.880 1.493 2.548 -1.055 -28.697 3.938 0.070
C4 #5 O1 #3 3.541 -0.052 0.147 -0.200 -22.808 3.776 0.066
O2 #6 N1 #1 4.108 -0.054 0.019 -0.073 26.635 3.717 0.070
O2 #6 C2 #2 3.545 -0.053 0.146 -0.198 -27.248 3.776 0.066
C5 #7 C2 #2 2.943 1.190 2.116 -0.926 3.043 3.961 0.068
C5 #7 O1 #3 4.165 -0.050 0.017 -0.066 -2.380 3.747 0.067
C6 #8 O1 #3 3.663 -0.066 0.089 -0.154 -8.601 3.747 0.067
C6 #8 N3 #4 2.840 1.647 2.760 -1.113 -9.502 3.914 0.070
C6 #8 O2 #6 3.793 -0.066 0.057 -0.123 -8.311 3.747 0.067
C7 #9 N1 #1 3.773 -0.066 0.111 -0.178 0.000 3.914 0.070
C7 #9 C2 #2 4.220 -0.060 0.030 -0.089 0.000 3.961 0.068
C7 #9 N3 #4 3.634 -0.049 0.178 -0.227 0.000 3.914 0.070
C7 #9 O2 #6 2.994 0.403 0.973 -0.570 0.000 3.747 0.067
N11 #10 N1 #1 2.846 1.538 2.628 -1.090 33.417 3.890 0.072
N11 #10 C2 #2 3.724 -0.060 0.141 -0.201 -40.314 3.938 0.070
N11 #10 N3 #4 4.262 -0.057 0.022 -0.079 25.058 3.890 0.072
N11 #10 C4 #5 4.138 -0.064 0.037 -0.101 -30.380 3.938 0.070
N11 #10 C5 #7 3.241 0.214 0.690 -0.477 -2.664 3.914 0.070
N11 #10 C7 #9 4.451 -0.047 0.013 -0.060 0.000 3.914 0.070
C21 #11 N1 #1 3.261 0.212 0.687 -0.475 -25.819 3.938 0.070
C21 #11 C2 #2 3.659 -0.039 0.197 -0.236 27.183 3.984 0.068
C21 #11 O1 #3 4.349 -0.042 0.010 -0.052 -18.934 3.776 0.066
C21 #11 N3 #4 3.911 -0.070 0.076 -0.146 -18.073 3.938 0.070
C21 #11 C4 #5 3.741 -0.055 0.150 -0.205 22.240 3.984 0.068
C21 #11 C5 #7 3.244 0.260 0.755 -0.496 1.763 3.961 0.068
C21 #11 C6 #8 3.109 0.552 1.205 -0.653 7.806 3.961 0.068
N31 #12 N1 #1 3.498 -0.033 0.232 -0.265 40.362 3.841 0.072
N31 #12 C2 #2 3.687 -0.060 0.137 -0.197 -45.192 3.892 0.069
N31 #12 N3 #4 3.472 -0.024 0.254 -0.278 34.046 3.841 0.072
N31 #12 C4 #5 2.923 1.055 1.936 -0.881 -35.623 3.892 0.069
N31 #12 O2 #6 3.522 -0.068 0.115 -0.183 39.056 3.655 0.072
N31 #12 C6 #8 3.051 0.517 1.162 -0.644 -13.316 3.867 0.069
N31 #12 C7 #9 3.826 -0.069 0.079 -0.149 0.000 3.867 0.069
C41 #13 N1 #1 3.211 0.259 0.765 -0.505 -12.824 3.914 0.070
C41 #13 C2 #2 3.750 -0.058 0.136 -0.194 17.307 3.961 0.068
C41 #13 N3 #4 3.499 -0.008 0.282 -0.290 -9.869 3.914 0.070
C41 #13 O2 #6 3.361 -0.013 0.257 -0.270 -11.944 3.747 0.067
C51 #14 C2 #2 3.612 -0.032 0.215 -0.247 11.497 3.961 0.068
C51 #14 N3 #4 3.905 -0.070 0.072 -0.142 -10.080 3.914 0.070
C51 #14 C4 #5 3.475 0.025 0.343 -0.318 9.989 3.961 0.068
C51 #14 C7 #9 3.137 0.434 1.027 -0.593 0.000 3.938 0.068
C8 #15 O1 #3 2.762 1.295 2.253 -0.958 -15.153 3.747 0.067
C8 #15 N3 #4 3.678 -0.057 0.153 -0.210 -9.823 3.914 0.070
C8 #15 C4 #5 4.332 -0.054 0.021 -0.075 13.123 3.961 0.068
C8 #15 C5 #7 3.888 -0.068 0.080 -0.147 1.006 3.938 0.068
C8 #15 N11 #10 3.019 0.741 1.494 -0.753 -16.176 3.914 0.070
C8 #15 C21 #11 3.764 -0.060 0.129 -0.189 11.497 3.961 0.068
C8 #15 N31 #12 4.414 -0.046 0.012 -0.058 -16.454 3.867 0.069
C8 #15 C41 #13 4.233 -0.058 0.027 -0.084 6.678 3.938 0.068
C8 #15 C51 #14 3.159 0.383 0.949 -0.566 5.706 3.938 0.068
C9 #16 C2 #2 3.227 0.289 0.802 -0.513 0.000 3.961 0.068
C9 #16 O1 #3 3.356 -0.010 0.263 -0.273 0.000 3.747 0.067
C9 #16 N3 #4 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070
C9 #16 C5 #7 4.536 -0.043 0.011 -0.054 0.000 3.938 0.068
C9 #16 C6 #8 3.319 0.135 0.547 -0.412 0.000 3.938 0.068
C9 #16 C21 #11 3.154 0.436 1.030 -0.594 0.000 3.961 0.068
C9 #16 N31 #12 4.170 -0.058 0.026 -0.085 0.000 3.867 0.069
C9 #16 C41 #13 4.374 -0.051 0.017 -0.068 0.000 3.938 0.068
C9 #16 C51 #14 3.291 0.167 0.602 -0.435 0.000 3.938 0.068
C10 #17 N1 #1 3.092 0.512 1.157 -0.645 -17.117 3.914 0.070
C10 #17 C2 #2 4.065 -0.066 0.049 -0.114 20.550 3.961 0.068
C10 #17 C5 #7 4.357 -0.052 0.018 -0.070 1.474 3.938 0.068
C10 #17 C6 #8 3.254 0.216 0.685 -0.469 6.260 3.938 0.068
C10 #17 N31 #12 3.626 -0.055 0.156 -0.211 -18.432 3.867 0.069
C10 #17 C41 #13 3.737 -0.059 0.131 -0.191 6.966 3.938 0.068
H3 #18 O1 #3 2.398 -0.019 0.024 -0.043 -21.453 2.443 0.019
H3 #18 O2 #6 2.398 -0.019 0.024 -0.043 -21.454 2.443 0.019
H3 #18 C5 #7 3.384 -0.032 0.022 -0.053 1.422 3.276 0.033
H6 #19 C2 #2 3.232 0.000 0.118 -0.118 0.000 3.633 0.027
H6 #19 N3 #4 3.575 -0.030 0.029 -0.058 0.000 3.563 0.030
H6 #19 C4 #5 3.357 -0.018 0.074 -0.092 0.000 3.633 0.027
H6 #19 C7 #9 2.583 0.750 1.229 -0.479 0.000 3.599 0.028
H6 #19 N11 #10 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030
H6 #19 C41 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028
H6 #19 C8 #15 2.812 0.245 0.523 -0.278 0.000 3.599 0.028
H6 #19 C9 #16 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028
H6 #19 C10 #17 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028
H21 #20 C41 #13 3.285 -0.014 0.088 -0.102 1.286 3.599 0.028
H21 #20 C51 #14 3.269 -0.012 0.093 -0.105 1.103 3.599 0.028
H21 #20 C9 #16 3.224 -0.005 0.110 -0.115 0.000 3.599 0.028
H21 #20 C10 #17 2.728 0.380 0.718 -0.338 1.986 3.599 0.028
H41 #21 C4 #5 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027
H41 #21 C6 #8 3.060 0.043 0.204 -0.161 0.000 3.599 0.028
H41 #21 C7 #9 2.657 0.535 0.936 -0.400 0.000 3.599 0.028
H41 #21 N11 #10 3.102 0.018 0.164 -0.146 0.000 3.563 0.030
H41 #21 C21 #11 2.970 0.110 0.313 -0.203 0.000 3.633 0.027
H51 #22 N1 #1 3.425 -0.028 0.049 -0.077 0.000 3.563 0.030
H51 #22 C5 #7 2.904 0.143 0.369 -0.226 0.000 3.599 0.028
H51 #22 C7 #9 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H51 #22 C21 #11 3.117 0.032 0.181 -0.149 0.000 3.633 0.027
H51 #22 N31 #12 3.289 -0.026 0.066 -0.092 0.000 3.489 0.031
H51 #22 C8 #15 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028
H51 #22 C10 #17 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H51 #22 H6 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022
H51 #22 H41 #21 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H71 #23 C4 #5 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027
H71 #23 C6 #8 2.725 0.384 0.724 -0.340 0.000 3.599 0.028
H71 #23 C41 #13 2.731 0.373 0.708 -0.335 0.000 3.599 0.028
H71 #23 C51 #14 2.984 0.083 0.273 -0.190 0.000 3.599 0.028
H71 #23 H6 #19 2.509 0.040 0.169 -0.129 0.000 2.970 0.022
H71 #23 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H71 #23 H51 #22 2.869 -0.021 0.034 -0.054 0.000 2.970 0.022
H72 #24 C4 #5 2.801 0.292 0.588 -0.296 0.000 3.633 0.027
H72 #24 O2 #6 2.798 0.051 0.254 -0.204 0.000 3.280 0.036
H72 #24 C6 #8 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H72 #24 C41 #13 2.886 0.161 0.396 -0.236 0.000 3.599 0.028
H72 #24 C51 #14 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028
H72 #24 H41 #21 2.702 -0.010 0.070 -0.080 0.000 2.970 0.022
H73 #25 N3 #4 3.645 -0.029 0.022 -0.051 0.000 3.563 0.030
H73 #25 C4 #5 2.780 0.326 0.638 -0.311 0.000 3.633 0.027
H73 #25 O2 #6 3.204 -0.036 0.049 -0.084 0.000 3.280 0.036
H73 #25 C6 #8 2.889 0.157 0.390 -0.234 0.000 3.599 0.028
H73 #25 C41 #13 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H73 #25 C51 #14 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028
H73 #25 H6 #19 2.659 -0.003 0.085 -0.089 0.000 2.970 0.022
H81 #26 C2 #2 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027
H81 #26 C6 #8 2.597 0.704 1.167 -0.463 0.000 3.599 0.028
H81 #26 N11 #10 3.302 -0.020 0.077 -0.098 0.000 3.563 0.030
H81 #26 C51 #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028
H81 #26 C10 #17 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H81 #26 H6 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #27 C2 #2 2.574 0.849 1.358 -0.508 0.000 3.633 0.027
H82 #27 O1 #3 2.452 0.588 1.064 -0.476 0.000 3.280 0.036
H82 #27 C6 #8 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028
H82 #27 C10 #17 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #28 N1 #1 2.699 0.405 0.764 -0.359 0.000 3.563 0.030
H91 #28 C2 #2 2.978 0.104 0.304 -0.200 0.000 3.633 0.027
H91 #28 O1 #3 2.886 0.010 0.176 -0.166 0.000 3.280 0.036
H91 #28 C6 #8 3.711 -0.027 0.019 -0.046 0.000 3.599 0.028
H91 #28 N11 #10 2.752 0.308 0.625 -0.317 0.000 3.563 0.030
H91 #28 C21 #11 2.934 0.138 0.357 -0.220 0.000 3.633 0.027
H91 #28 C51 #14 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028
H91 #28 H21 #20 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022
H91 #28 H81 #26 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H91 #28 H82 #27 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H92 #29 N1 #1 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030
H92 #29 N11 #10 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030
H92 #29 H81 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H92 #29 H82 #27 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
H101 #30 N1 #1 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030
H101 #30 C6 #8 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H101 #30 C21 #11 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027
H101 #30 C51 #14 2.704 0.428 0.786 -0.358 0.000 3.599 0.028
H101 #30 C8 #15 2.801 0.260 0.545 -0.285 0.000 3.599 0.028
H101 #30 H51 #22 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022
H101 #30 H81 #26 2.564 0.019 0.132 -0.112 0.000 2.970 0.022
H101 #30 H91 #28 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H101 #30 H92 #29 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H102 #31 C21 #11 2.772 0.340 0.656 -0.317 0.000 3.633 0.027
H102 #31 C51 #14 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028
H102 #31 C8 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H102 #31 H21 #20 2.623 0.004 0.101 -0.097 0.000 2.970 0.022
H102 #31 H91 #28 2.480 0.054 0.193 -0.139 0.000 2.970 0.022
H102 #31 H92 #29 2.439 0.078 0.234 -0.155 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT 981051409
New Structure Name/Conformational Index: DAKBAS
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SM O1 #2 O=CR O2 #3 O2N O3 #4 O2N
N1 #5 NC=C N2 #6 NSP N3 #7 NO2 C1 #8 C=C
C2 #9 C=C C3 #10 C=C C4 #11 CR C5 #12 C=C
C6 #13 CSP C7 #14 CR C8 #15 CB C9 #16 CB
C10 #17 CB C11 #18 CB C12 #19 CB C13 #20 CB
C14 #21 C=OR C15 #22 CR H1 #23 HNCC H4 #24 HC
H17 #25 HC H27 #26 HC H37 #27 HC H9 #28 HC
H10 #29 HC H11 #30 HC H12 #31 HC H115 #32 HC
H215 #33 HC H315 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 O1 #2 7 O2 #3 32 O3 #4 32
N1 #5 40 N2 #6 42 N3 #7 45 C1 #8 2
C2 #9 2 C3 #10 2 C4 #11 1 C5 #12 2
C6 #13 4 C7 #14 1 C8 #15 37 C9 #16 37
C10 #17 37 C11 #18 37 C12 #19 37 C13 #20 37
C14 #21 3 C15 #22 1 H1 #23 28 H4 #24 5
H17 #25 5 H27 #26 5 H37 #27 5 H9 #28 5
H10 #29 5 H11 #30 5 H12 #31 5 H115 #32 5
H215 #33 5 H315 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -1.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 C13 #20 0.000
C14 #21 0.000 C15 #22 0.000 H1 #23 0.000 H4 #24 0.000
H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.000
H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H115 #32 0.000
H215 #33 0.000 H315 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.950 O1 #2 -0.570 O2 #3 -0.520 O3 #4 -0.520
N1 #5 -0.600 N2 #6 -0.557 N3 #7 0.907 C1 #8 0.050
C2 #9 -0.038 C3 #10 -0.124 C4 #11 0.420 C5 #12 -0.073
C6 #13 0.492 C7 #14 0.138 C8 #15 -0.143 C9 #16 -0.150
C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 C13 #20 0.133
C14 #21 0.495 C15 #22 0.061 H1 #23 0.400 H4 #24 0.000
H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.150
H10 #29 0.150 H11 #30 0.150 H12 #31 0.150 H115 #32 0.000
H215 #33 0.000 H315 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 20.14940
Bond Stretching 6.40871
Angle Bending 21.80696
Out-of-Plane Bending 0.04381
Stretch-Bend -2.19194
Bond Torsion
Rotatable Bonds 9.16312
Ring Bonds -3.25884
Total Torsion 5.90429
Nonbonded
vdW Repulsion 88.08432
vdW Attraction -50.05410
Net vdW 38.03022
Electrostatic -49.85264
RMS gradient = 3.02E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #8 72 2 0 1.753 1.700 0.053 0.748 4.179
O1 #2 C14 #21 7 3 0 1.230 1.222 0.008 0.054 12.950
O2 #3 N3 #7 32 45 0 1.239 1.233 0.006 0.021 9.420
O3 #4 N3 #7 32 45 0 1.239 1.233 0.006 0.024 9.420
N1 #5 C1 #8 40 2 0 1.387 1.370 0.017 0.126 6.110
N1 #5 C2 #9 40 2 0 1.377 1.370 0.007 0.021 6.110
N1 #5 H1 #23 40 28 0 1.017 1.018 -0.001 0.000 6.576
N2 #6 C6 #13 42 4 0 1.163 1.160 0.003 0.011 16.582
N3 #7 C13 #20 45 37 0 1.459 1.431 0.028 0.249 4.705
C1 #8 C5 #12 2 2 0 1.360 1.333 0.027 0.483 9.505
C2 #9 C3 #10 2 2 0 1.347 1.333 0.014 0.134 9.505
C2 #9 C7 #14 2 1 0 1.503 1.482 0.021 0.144 4.539
C3 #10 C4 #11 2 1 0 1.521 1.482 0.039 0.464 4.539
C3 #10 C14 #21 2 3 1 1.481 1.468 0.013 0.058 4.565
C4 #11 C5 #12 1 2 0 1.538 1.482 0.056 0.911 4.539
C4 #11 C8 #15 1 37 0 1.538 1.486 0.052 0.855 4.957
C4 #11 H4 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #12 C6 #13 2 4 1 1.431 1.415 0.016 0.104 5.657
C7 #14 H17 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #14 H27 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #14 H37 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #15 C9 #16 37 37 0 1.413 1.374 0.039 0.563 5.573
C8 #15 C13 #20 37 37 0 1.409 1.374 0.035 0.462 5.573
C9 #16 C10 #17 37 37 0 1.398 1.374 0.024 0.218 5.573
C9 #16 H9 #28 37 5 0 1.092 1.084 0.008 0.025 5.306
C10 #17 C11 #18 37 37 0 1.391 1.374 0.017 0.112 5.573
C10 #17 H10 #29 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #18 C12 #19 37 37 0 1.393 1.374 0.019 0.133 5.573
C11 #18 H11 #30 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #19 C13 #20 37 37 0 1.407 1.374 0.033 0.416 5.573
C12 #19 H12 #31 37 5 0 1.088 1.084 0.004 0.006 5.306
C14 #21 C15 #22 3 1 0 1.506 1.492 0.014 0.054 4.190
C15 #22 H115 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #22 H215 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C15 #22 H315 #34 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 6.4087
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #5 C2 2 40 2 0 126.833 120.651 6.182 0.799 0.997
C1 N1 #5 H1 2 40 28 0 110.687 111.053 -0.366 0.002 0.767
C2 N1 #5 H1 2 40 28 0 120.267 111.053 9.214 1.336 0.767
O2 N3 #7 O3 32 45 32 0 124.847 128.036 -3.189 0.334 1.467
O2 N3 #7 C13 32 45 37 0 117.653 117.857 -0.204 0.001 1.298
O3 N3 #7 C13 32 45 37 0 117.434 117.857 -0.423 0.005 1.298
S1 C1 #8 N1 72 2 40 0 115.272 135.317 -20.045 8.234 0.820
S1 C1 #8 C5 72 2 2 0 127.279 134.269 -6.990 0.865 0.770
N1 C1 #8 C5 40 2 2 0 117.446 126.830 -9.384 1.590 0.773
N1 C2 #9 C3 40 2 2 0 118.434 126.830 -8.396 1.265 0.773
N1 C2 #9 C7 40 2 1 0 116.025 118.515 -2.490 0.136 0.982
C3 C2 #9 C7 2 2 1 0 125.533 122.141 3.392 0.166 0.672
C2 C3 #10 C4 2 2 1 0 121.230 122.141 -0.911 0.012 0.672
C2 C3 #10 C14 2 2 3 1 120.588 111.297 9.291 0.964 0.545
C4 C3 #10 C14 1 2 3 1 118.137 116.104 2.033 0.062 0.698
C3 C4 #11 C5 2 1 2 0 113.274 111.453 1.821 0.080 1.113
C3 C4 #11 C8 2 1 37 0 110.877 111.446 -0.569 0.007 0.985
C3 C4 #11 H4 2 1 5 0 106.448 110.292 -3.844 0.210 0.632
C5 C4 #11 C8 2 1 37 0 110.884 111.446 -0.562 0.007 0.985
C5 C4 #11 H4 2 1 5 0 104.424 110.292 -5.868 0.497 0.632
C8 C4 #11 H4 37 1 5 0 110.649 109.491 1.158 0.018 0.627
C1 C5 #12 C4 2 2 1 0 121.000 122.141 -1.141 0.019 0.672
C1 C5 #12 C6 2 2 4 1 123.007 121.053 1.954 0.074 0.902
C4 C5 #12 C6 1 2 4 1 115.984 121.613 -5.629 0.611 0.846
N2 C6 #13 C5 42 4 2 1 171.959 180.000 -8.041 0.671 0.474
C2 C7 #14 H17 2 1 5 0 110.084 110.292 -0.208 0.001 0.632
C2 C7 #14 H27 2 1 5 0 113.507 110.292 3.215 0.140 0.632
C2 C7 #14 H37 2 1 5 0 110.011 110.292 -0.281 0.001 0.632
H17 C7 #14 H27 5 1 5 0 107.320 108.836 -1.516 0.026 0.516
H17 C7 #14 H37 5 1 5 0 108.236 108.836 -0.600 0.004 0.516
H27 C7 #14 H37 5 1 5 0 107.504 108.836 -1.332 0.020 0.516
C4 C8 #15 C9 1 37 37 0 118.421 120.419 -1.998 0.071 0.803
C4 C8 #15 C13 1 37 37 0 124.746 120.419 4.327 0.320 0.803
C9 C8 #15 C13 37 37 37 0 116.817 119.977 -3.160 0.150 0.669
C8 C9 #16 C10 37 37 37 0 121.672 119.977 1.695 0.042 0.669
C8 C9 #16 H9 37 37 5 0 119.990 120.571 -0.581 0.004 0.563
C10 C9 #16 H9 37 37 5 0 118.332 120.571 -2.239 0.063 0.563
C9 C10 #17 C11 37 37 37 0 120.281 119.977 0.304 0.001 0.669
C9 C10 #17 H10 37 37 5 0 119.448 120.571 -1.123 0.016 0.563
C11 C10 #17 H10 37 37 5 0 120.269 120.571 -0.302 0.001 0.563
C10 C11 #18 C12 37 37 37 0 119.667 119.977 -0.310 0.001 0.669
C10 C11 #18 H11 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C12 C11 #18 H11 37 37 5 0 120.301 120.571 -0.270 0.001 0.563
C11 C12 #19 C13 37 37 37 0 119.943 119.977 -0.034 0.000 0.669
C11 C12 #19 H12 37 37 5 0 119.262 120.571 -1.309 0.021 0.563
C13 C12 #19 H12 37 37 5 0 120.795 120.571 0.224 0.001 0.563
N3 C13 #20 C8 45 37 37 0 122.182 112.337 9.845 2.205 1.114
N3 C13 #20 C12 45 37 37 0 116.194 112.337 3.857 0.354 1.114
C8 C13 #20 C12 37 37 37 0 121.617 119.977 1.640 0.039 0.669
O1 C14 #21 C3 7 3 2 1 120.819 122.623 -1.804 0.068 0.936
O1 C14 #21 C15 7 3 1 0 121.867 124.410 -2.543 0.135 0.938
C3 C14 #21 C15 2 3 1 1 117.275 116.853 0.422 0.004 1.106
C14 C15 #22 H115 3 1 5 0 109.371 108.385 0.986 0.014 0.650
C14 C15 #22 H215 3 1 5 0 111.264 108.385 2.879 0.116 0.650
C14 C15 #22 H315 3 1 5 0 109.091 108.385 0.706 0.007 0.650
H115 C15 #22 H215 5 1 5 0 108.400 108.836 -0.436 0.002 0.516
H115 C15 #22 H315 5 1 5 0 109.804 108.836 0.968 0.011 0.516
H215 C15 #22 H315 5 1 5 0 108.895 108.836 0.059 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 21.8070
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #5 C2 2 40 2 0 126.833 6.182 0.017 0.080 0.300
C2 N1 #5 C1 2 40 2 0 126.833 6.182 0.007 0.032 0.300
C1 N1 #5 H1 2 40 28 0 110.687 -0.366 0.017 -0.005 0.342
H1 N1 #5 C1 28 40 2 0 110.687 -0.366 -0.001 0.000 0.156
C2 N1 #5 H1 2 40 28 0 120.267 9.214 0.007 0.055 0.342
H1 N1 #5 C2 28 40 2 0 120.267 9.214 -0.001 -0.003 0.156
O2 N3 #7 O3 32 45 32 0 124.847 -3.189 0.006 -0.013 0.300
O3 N3 #7 O2 32 45 32 0 124.847 -3.189 0.006 -0.014 0.300
O2 N3 #7 C13 32 45 37 0 117.653 -0.204 0.006 -0.001 0.300
C13 N3 #7 O2 37 45 32 0 117.653 -0.204 0.028 -0.004 0.300
O3 N3 #7 C13 32 45 37 0 117.434 -0.423 0.006 -0.002 0.300
C13 N3 #7 O3 37 45 32 0 117.434 -0.423 0.028 -0.009 0.300
S1 C1 #8 N1 72 2 40 0 115.272 -20.045 0.053 -1.323 0.500
N1 C1 #8 S1 40 2 72 0 115.272 -20.045 0.017 -0.260 0.300
S1 C1 #8 C5 72 2 2 0 127.279 -6.990 0.053 -0.461 0.500
C5 C1 #8 S1 2 2 72 0 127.279 -6.990 0.027 -0.144 0.300
N1 C1 #8 C5 40 2 2 0 117.446 -9.384 0.017 -0.158 0.390
C5 C1 #8 N1 2 2 40 0 117.446 -9.384 0.027 -0.186 0.289
N1 C2 #9 C3 40 2 2 0 118.434 -8.396 0.007 -0.057 0.390
C3 C2 #9 N1 2 2 40 0 118.434 -8.396 0.014 -0.086 0.289
N1 C2 #9 C7 40 2 1 0 116.025 -2.490 0.007 -0.013 0.300
C7 C2 #9 N1 1 2 40 0 116.025 -2.490 0.021 -0.040 0.300
C3 C2 #9 C7 2 2 1 0 125.533 3.392 0.014 0.025 0.207
C7 C2 #9 C3 1 2 2 0 125.533 3.392 0.021 0.037 0.203
C2 C3 #10 C4 2 2 1 0 121.230 -0.911 0.014 -0.007 0.207
C4 C3 #10 C2 1 2 2 0 121.230 -0.911 0.039 -0.018 0.203
C2 C3 #10 C14 2 2 3 2 120.588 9.291 0.014 0.051 0.155
C14 C3 #10 C2 3 2 2 2 120.588 9.291 0.013 0.035 0.112
C4 C3 #10 C14 1 2 3 2 118.137 2.033 0.039 0.049 0.244
C14 C3 #10 C4 3 2 1 2 118.137 2.033 0.013 0.020 0.292
C3 C4 #11 C5 2 1 2 0 113.274 1.821 0.039 0.051 0.282
C5 C4 #11 C3 2 1 2 0 113.274 1.821 0.056 0.072 0.282
C3 C4 #11 C8 2 1 37 0 110.877 -0.569 0.039 -0.017 0.300
C8 C4 #11 C3 37 1 2 0 110.877 -0.569 0.052 -0.022 0.300
C3 C4 #11 H4 2 1 5 0 106.448 -3.844 0.039 -0.089 0.234
H4 C4 #11 C3 5 1 2 0 106.448 -3.844 0.002 -0.002 0.088
C5 C4 #11 C8 2 1 37 0 110.884 -0.562 0.056 -0.024 0.300
C8 C4 #11 C5 37 1 2 0 110.884 -0.562 0.052 -0.022 0.300
C5 C4 #11 H4 2 1 5 0 104.424 -5.868 0.056 -0.192 0.234
H4 C4 #11 C5 5 1 2 0 104.424 -5.868 0.002 -0.003 0.088
C8 C4 #11 H4 37 1 5 0 110.649 1.158 0.052 0.043 0.287
H4 C4 #11 C8 5 1 37 0 110.649 1.158 0.002 0.001 0.074
C1 C5 #12 C4 2 2 1 0 121.000 -1.141 0.027 -0.016 0.207
C4 C5 #12 C1 1 2 2 0 121.000 -1.141 0.056 -0.032 0.203
C1 C5 #12 C6 2 2 4 2 123.007 1.954 0.027 0.040 0.300
C6 C5 #12 C1 4 2 2 2 123.007 1.954 0.016 0.024 0.300
C4 C5 #12 C6 1 2 4 2 115.984 -5.629 0.056 -0.237 0.300
C6 C5 #12 C4 4 2 1 2 115.984 -5.629 0.016 -0.069 0.300
C2 C7 #14 H17 2 1 5 0 110.084 -0.208 0.021 -0.003 0.234
H17 C7 #14 C2 5 1 2 0 110.084 -0.208 0.002 0.000 0.088
C2 C7 #14 H27 2 1 5 0 113.507 3.215 0.021 0.040 0.234
H27 C7 #14 C2 5 1 2 0 113.507 3.215 0.000 0.000 0.088
C2 C7 #14 H37 2 1 5 0 110.011 -0.281 0.021 -0.004 0.234
H37 C7 #14 C2 5 1 2 0 110.011 -0.281 0.002 0.000 0.088
H17 C7 #14 H27 5 1 5 0 107.320 -1.516 0.002 -0.001 0.115
H27 C7 #14 H17 5 1 5 0 107.320 -1.516 0.000 0.000 0.115
H17 C7 #14 H37 5 1 5 0 108.236 -0.600 0.002 0.000 0.115
H37 C7 #14 H17 5 1 5 0 108.236 -0.600 0.002 0.000 0.115
H27 C7 #14 H37 5 1 5 0 107.504 -1.332 0.000 0.000 0.115
H37 C7 #14 H27 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115
C4 C8 #15 C9 1 37 37 0 118.421 -1.998 0.052 -0.125 0.485
C9 C8 #15 C4 37 37 1 0 118.421 -1.998 0.039 -0.061 0.311
C4 C8 #15 C13 1 37 37 0 124.746 4.327 0.052 0.272 0.485
C13 C8 #15 C4 37 37 1 0 124.746 4.327 0.035 0.119 0.311
C9 C8 #15 C13 37 37 37 0 116.817 -3.160 0.039 0.127 -0.411
C13 C8 #15 C9 37 37 37 0 116.817 -3.160 0.035 0.115 -0.411
C8 C9 #16 C10 37 37 37 0 121.672 1.695 0.039 -0.068 -0.411
C10 C9 #16 C8 37 37 37 0 121.672 1.695 0.024 -0.042 -0.411
C8 C9 #16 H9 37 37 5 0 119.990 -0.581 0.039 -0.014 0.250
H9 C9 #16 C8 5 37 37 0 119.990 -0.581 0.008 -0.003 0.279
C10 C9 #16 H9 37 37 5 0 118.332 -2.239 0.024 -0.034 0.250
H9 C9 #16 C10 5 37 37 0 118.332 -2.239 0.008 -0.013 0.279
C9 C10 #17 C11 37 37 37 0 120.281 0.304 0.024 -0.007 -0.411
C11 C10 #17 C9 37 37 37 0 120.281 0.304 0.017 -0.005 -0.411
C9 C10 #17 H10 37 37 5 0 119.448 -1.123 0.024 -0.017 0.250
H10 C10 #17 C9 5 37 37 0 119.448 -1.123 0.004 -0.003 0.279
C11 C10 #17 H10 37 37 5 0 120.269 -0.302 0.017 -0.003 0.250
H10 C10 #17 C11 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279
C10 C11 #18 C12 37 37 37 0 119.667 -0.310 0.017 0.005 -0.411
C12 C11 #18 C10 37 37 37 0 119.667 -0.310 0.019 0.006 -0.411
C10 C11 #18 H11 37 37 5 0 120.032 -0.539 0.017 -0.006 0.250
H11 C11 #18 C10 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279
C12 C11 #18 H11 37 37 5 0 120.301 -0.270 0.019 -0.003 0.250
H11 C11 #18 C12 5 37 37 0 120.301 -0.270 0.003 0.000 0.279
C11 C12 #19 C13 37 37 37 0 119.943 -0.034 0.019 0.001 -0.411
C13 C12 #19 C11 37 37 37 0 119.943 -0.034 0.033 0.001 -0.411
C11 C12 #19 H12 37 37 5 0 119.262 -1.309 0.019 -0.015 0.250
H12 C12 #19 C11 5 37 37 0 119.262 -1.309 0.004 -0.004 0.279
C13 C12 #19 H12 37 37 5 0 120.795 0.224 0.033 0.005 0.250
H12 C12 #19 C13 5 37 37 0 120.795 0.224 0.004 0.001 0.279
N3 C13 #20 C8 45 37 37 0 122.182 9.845 0.028 0.207 0.300
C8 C13 #20 N3 37 37 45 0 122.182 9.845 0.035 0.261 0.300
N3 C13 #20 C12 45 37 37 0 116.194 3.857 0.028 0.081 0.300
C12 C13 #20 N3 37 37 45 0 116.194 3.857 0.033 0.097 0.300
C8 C13 #20 C12 37 37 37 0 121.617 1.640 0.035 -0.060 -0.411
C12 C13 #20 C8 37 37 37 0 121.617 1.640 0.033 -0.056 -0.411
O1 C14 #21 C3 7 3 2 1 120.819 -1.804 0.008 -0.028 0.794
C3 C14 #21 O1 2 3 7 1 120.819 -1.804 0.013 -0.013 0.214
O1 C14 #21 C15 7 3 1 0 121.867 -2.543 0.008 -0.042 0.856
C15 C14 #21 O1 1 3 7 0 121.867 -2.543 0.014 -0.013 0.154
C3 C14 #21 C15 2 3 1 2 117.275 0.422 0.013 0.006 0.409
C15 C14 #21 C3 1 3 2 2 117.275 0.422 0.014 0.004 0.246
C14 C15 #22 H115 3 1 5 0 109.371 0.986 0.014 0.005 0.157
H115 C15 #22 C14 5 1 3 0 109.371 0.986 0.000 0.000 0.115
C14 C15 #22 H215 3 1 5 0 111.264 2.879 0.014 0.015 0.157
H215 C15 #22 C14 5 1 3 0 111.264 2.879 0.000 0.000 0.115
C14 C15 #22 H315 3 1 5 0 109.091 0.706 0.014 0.004 0.157
H315 C15 #22 C14 5 1 3 0 109.091 0.706 0.000 0.000 0.115
H115 C15 #22 H215 5 1 5 0 108.400 -0.436 0.000 0.000 0.115
H215 C15 #22 H115 5 1 5 0 108.400 -0.436 0.000 0.000 0.115
H115 C15 #22 H315 5 1 5 0 109.804 0.968 0.000 0.000 0.115
H315 C15 #22 H115 5 1 5 0 109.804 0.968 0.000 0.000 0.115
H215 C15 #22 H315 5 1 5 0 108.895 0.059 0.000 0.000 0.115
H315 C15 #22 H215 5 1 5 0 108.895 0.059 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.1919
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 H1 #23 2 40 2 28 15.937 -0.028 -0.005
C1 N1 H1 C2 #9 2 40 28 2 -13.587 -0.020 -0.005
C2 N1 H1 C1 #8 2 40 28 2 14.741 -0.024 -0.005
O2 N3 O3 C13 #20 32 45 32 37 2.678 0.024 0.150
O2 N3 C13 O3 #4 32 45 37 32 -2.481 0.020 0.150
O3 N3 C13 O2 #3 32 45 37 32 2.476 0.020 0.150
S1 C1 N1 C5 #12 72 2 40 2 -0.550 0.000 0.020
S1 C1 C5 N1 #5 72 2 2 40 0.625 0.000 0.020
N1 C1 C5 S1 #1 40 2 2 72 -0.561 0.000 0.020
N1 C2 C3 C7 #14 40 2 2 1 0.893 0.000 0.020
N1 C2 C7 C3 #10 40 2 1 2 -0.874 0.000 0.020
C3 C2 C7 N1 #5 2 2 1 40 0.965 0.000 0.020
C2 C3 C4 C14 #21 2 2 1 3 2.144 0.003 0.026
C2 C3 C14 C4 #11 2 2 3 1 -2.130 0.003 0.026
C4 C3 C14 C2 #9 1 2 3 2 2.079 0.002 0.026
C1 C5 C4 C6 #13 2 2 1 4 -0.948 0.000 0.020
C1 C5 C6 C4 #11 2 2 4 1 0.969 0.000 0.020
C4 C5 C6 C1 #8 1 2 4 2 -0.904 0.000 0.020
C4 C8 C9 C13 #20 1 37 37 37 1.238 0.001 0.040
C4 C8 C13 C9 #16 1 37 37 37 -1.325 0.002 0.040
C9 C8 C13 C4 #11 37 37 37 1 1.220 0.001 0.040
C8 C9 C10 H9 #28 37 37 37 5 -0.790 0.000 0.015
C8 C9 H9 C10 #17 37 37 5 37 0.776 0.000 0.015
C10 C9 H9 C8 #15 37 37 5 37 -0.764 0.000 0.015
C9 C10 C11 H10 #29 37 37 37 5 -0.489 0.000 0.015
C9 C10 H10 C11 #18 37 37 5 37 0.485 0.000 0.015
C11 C10 H10 C9 #16 37 37 5 37 -0.489 0.000 0.015
C10 C11 C12 H11 #30 37 37 37 5 -0.129 0.000 0.015
C10 C11 H11 C12 #19 37 37 5 37 0.129 0.000 0.015
C12 C11 H11 C10 #17 37 37 5 37 -0.130 0.000 0.015
C11 C12 C13 H12 #31 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #20 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #18 37 37 5 37 0.000 0.000 0.015
N3 C13 C8 C12 #19 45 37 37 37 -0.781 0.000 0.035
N3 C13 C12 C8 #15 45 37 37 37 0.737 0.000 0.035
C8 C13 C12 N3 #7 37 37 37 45 -0.776 0.000 0.035
O1 C14 C3 C15 #22 7 3 2 1 1.978 0.012 0.138
O1 C14 C15 C3 #10 7 3 1 2 -2.000 0.012 0.138
C3 C14 C15 O1 #2 2 3 1 7 1.911 0.011 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0438
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #8 N1 #5 C2 72 2 40 2 0 168.458 0.148 0.000 3.700 0.000
S1 C1 #8 N1 #5 H1 72 2 40 28 0 5.525 0.034 0.000 3.700 0.000
S1 C1 #8 C5 #12 C4 72 2 2 1 0 179.872 0.000 0.000 12.000 0.000
S1 C1 #8 C5 #12 C6 72 2 2 4 0 -1.259 0.006 0.000 12.000 0.000
O1 C14 #21 C3 #10 C2 7 3 2 2 1 -79.135 2.123 0.362 1.978 0.000
O1 C14 #21 C3 #10 C4 7 3 2 1 1 103.281 1.506 -0.401 2.028 -0.318
O1 C14 #21 C15 #22 H115 7 3 1 5 0 -46.864 -0.159 0.659 -1.407 0.308
O1 C14 #21 C15 #22 H215 7 3 1 5 0 -166.591 -0.030 0.659 -1.407 0.308
O1 C14 #21 C15 #22 H315 7 3 1 5 0 73.250 -0.830 0.659 -1.407 0.308
O2 N3 #7 C13 #20 C8 32 45 37 37 0 -48.765 1.018 0.000 1.800 0.000
O2 N3 #7 C13 #20 C12 32 45 37 37 0 130.364 1.045 0.000 1.800 0.000
O3 N3 #7 C13 #20 C8 32 45 37 37 0 134.030 0.930 0.000 1.800 0.000
O3 N3 #7 C13 #20 C12 32 45 37 37 0 -46.841 0.958 0.000 1.800 0.000
N1 C1 #8 C5 #12 C4 40 2 2 1 0 -0.832 0.003 0.000 12.000 0.000
N1 C1 #8 C5 #12 C6 40 2 2 4 0 178.037 0.014 0.000 12.000 0.000
N1 C2 #9 C3 #10 C4 40 2 2 1 0 1.554 0.009 0.000 12.000 0.000
N1 C2 #9 C3 #10 C14 40 2 2 3 0 -175.955 0.060 0.000 12.000 0.000
N1 C2 #9 C7 #14 H17 40 2 1 5 0 57.723 0.000 0.000 0.000 0.000
N1 C2 #9 C7 #14 H27 40 2 1 5 0 178.034 0.000 0.000 0.000 0.000
N1 C2 #9 C7 #14 H37 40 2 1 5 0 -61.470 0.000 0.000 0.000 0.000
N3 C13 #20 C8 #15 C4 45 37 37 1 0 -3.050 0.020 0.000 7.000 0.000
N3 C13 #20 C8 #15 C9 45 37 37 37 0 178.435 0.005 0.000 7.000 0.000
N3 C13 #20 C12 #19 C11 45 37 37 37 0 -178.708 0.004 0.000 7.000 0.000
N3 C13 #20 C12 #19 H12 45 37 37 5 0 1.256 0.003 0.000 7.000 0.000
C1 N1 #5 C2 #9 C3 2 40 2 2 0 10.641 0.126 0.000 3.700 0.000
C1 N1 #5 C2 #9 C7 2 40 2 1 0 -168.365 0.151 0.000 3.700 0.000
C1 C5 #12 C4 #11 C3 2 2 1 2 0 10.743 -0.755 -0.293 0.115 -0.508
C1 C5 #12 C4 #11 C8 2 2 1 37 0 -114.659 -0.637 0.000 0.000 -0.650
C1 C5 #12 C4 #11 H4 2 2 1 5 0 126.140 -0.686 0.501 -0.410 -0.535
C2 N1 #5 C1 #8 C5 2 40 2 2 0 -10.922 0.133 0.000 3.700 0.000
C2 C3 #10 C4 #11 C5 2 2 1 2 0 -11.145 -0.752 -0.293 0.115 -0.508
C2 C3 #10 C4 #11 C8 2 2 1 37 0 114.261 -0.635 0.000 0.000 -0.650
C2 C3 #10 C4 #11 H4 2 2 1 5 0 -125.332 -0.692 0.501 -0.410 -0.535
C2 C3 #10 C14 #21 C15 2 2 3 1 1 98.640 1.030 -0.325 1.553 -0.487
C3 C2 #9 N1 #5 H1 2 2 40 28 0 172.105 0.049 0.000 3.756 -0.530
C3 C2 #9 C7 #14 H17 2 2 1 5 0 -121.203 -0.714 0.501 -0.410 -0.535
C3 C2 #9 C7 #14 H27 2 2 1 5 0 -0.892 -0.034 0.501 -0.410 -0.535
C3 C2 #9 C7 #14 H37 2 2 1 5 0 119.604 -0.718 0.501 -0.410 -0.535
C3 C4 #11 C5 #12 C6 2 1 2 4 2 -168.202 0.000 0.000 0.000 0.000
C3 C4 #11 C8 #15 C9 2 1 37 37 0 -66.863 0.006 0.000 0.000 0.200
C3 C4 #11 C8 #15 C13 2 1 37 37 0 114.644 0.196 0.000 0.000 0.200
C3 C14 #21 C15 #22 H115 2 3 1 5 2 135.386 0.097 0.000 0.000 0.115
C3 C14 #21 C15 #22 H215 2 3 1 5 2 15.660 0.097 0.000 0.000 0.115
C3 C14 #21 C15 #22 H315 2 3 1 5 2 -104.499 0.097 0.000 0.000 0.115
C4 C3 #10 C2 #9 C7 1 2 2 1 0 -179.544 0.001 -0.403 12.000 0.000
C4 C3 #10 C14 #21 C15 1 2 3 1 1 -78.945 1.956 0.136 1.798 0.630
C4 C8 #15 C9 #16 C10 1 37 37 37 0 -178.185 0.007 0.000 7.000 0.000
C4 C8 #15 C9 #16 H9 1 37 37 5 0 0.903 0.002 0.000 7.000 0.000
C4 C8 #15 C13 #20 C12 1 37 37 37 0 177.868 0.010 0.000 7.000 0.000
C5 C1 #8 N1 #5 H1 2 2 40 28 0 -173.855 0.029 0.000 3.756 -0.530
C5 C4 #11 C3 #10 C14 2 1 2 3 2 166.423 0.000 0.000 0.000 0.000
C5 C4 #11 C8 #15 C9 2 1 37 37 0 59.875 0.000 0.000 0.000 0.200
C5 C4 #11 C8 #15 C13 2 1 37 37 0 -118.619 0.200 0.000 0.000 0.200
C6 C5 #12 C4 #11 C8 4 2 1 37 2 66.396 0.000 0.000 0.000 0.000
C6 C5 #12 C4 #11 H4 4 2 1 5 2 -52.804 0.000 0.000 0.000 0.000
C7 C2 #9 N1 #5 H1 1 2 40 28 0 -6.901 0.053 0.000 3.700 0.000
C7 C2 #9 C3 #10 C14 1 2 2 3 0 2.947 0.032 0.000 12.000 0.000
C8 C4 #11 C3 #10 C14 37 1 2 3 2 -68.170 0.000 0.000 0.000 0.000
C8 C9 #16 C10 #17 C11 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000
C8 C9 #16 C10 #17 H10 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C8 C13 #20 C12 #19 C11 37 37 37 37 0 0.427 0.000 0.000 7.000 0.000
C8 C13 #20 C12 #19 H12 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C9 C8 #15 C4 #11 H4 37 37 1 5 0 175.260 0.003 0.000 -0.420 0.391
C9 C8 #15 C13 #20 C12 37 37 37 37 0 -0.648 0.001 0.000 7.000 0.000
C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.260 0.000 0.000 7.000 0.000
C9 C10 #17 C11 #18 H11 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000
C10 C9 #16 C8 #15 C13 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000
C10 C11 #18 C12 #19 C13 37 37 37 37 0 0.043 0.000 0.000 7.000 0.000
C10 C11 #18 C12 #19 H12 37 37 37 5 0 -179.921 0.000 0.000 7.000 0.000
C11 C10 #17 C9 #16 H9 37 37 37 5 0 -179.086 0.002 0.000 7.000 0.000
C12 C11 #18 C10 #17 H10 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C13 C8 #15 C4 #11 H4 37 37 1 5 0 -3.234 0.387 0.000 -0.420 0.391
C13 C8 #15 C9 #16 H9 37 37 37 5 0 179.516 0.000 0.000 7.000 0.000
C13 C12 #19 C11 #18 H11 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C14 C3 #10 C4 #11 H4 3 2 1 5 2 52.236 -0.004 0.000 0.000 -0.108
H9 C9 #16 C10 #17 H10 5 37 37 5 0 0.352 0.000 0.000 7.000 0.000
H10 C10 #17 C11 #18 H11 5 37 37 5 0 0.157 0.000 0.000 7.000 0.000
H11 C11 #18 C12 #19 H12 5 37 37 5 0 0.228 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 5.9043
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-2.659 38.030 88.084 -50.054 -49.853 9.163
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 O1 #2 3.793 -0.067 0.033 -0.100 25.614 3.559 0.076
N2 #6 S1 #1 4.024 -0.069 0.339 -0.408 43.141 4.379 0.118
N3 #7 N2 #6 4.334 -0.057 0.022 -0.080 -38.274 3.962 0.072
C1 #8 N2 #6 3.570 0.018 0.329 -0.311 -1.916 4.055 0.068
C2 #9 S1 #1 3.989 -0.005 0.533 -0.539 2.237 4.478 0.127
C2 #9 O1 #2 3.134 0.359 0.876 -0.517 1.703 3.916 0.061
C3 #10 S1 #1 4.589 -0.124 0.093 -0.216 8.419 4.478 0.127
C3 #10 O2 #3 3.636 -0.038 0.185 -0.223 5.800 3.955 0.064
C3 #10 N3 #7 4.051 -0.069 0.085 -0.153 -9.092 4.115 0.069
C3 #10 C1 #8 2.859 3.161 4.765 -1.604 -0.530 4.193 0.068
C4 #11 S1 #1 4.206 -0.108 0.203 -0.311 -23.345 4.393 0.117
C4 #11 O1 #2 3.401 -0.027 0.223 -0.250 -17.272 3.747 0.067
C4 #11 O2 #3 3.018 0.454 1.064 -0.610 -23.633 3.795 0.069
C4 #11 O3 #4 4.078 -0.059 0.027 -0.086 -17.563 3.795 0.069
C4 #11 N1 #5 2.793 1.996 3.232 -1.236 -22.069 3.914 0.070
C4 #11 N2 #6 3.478 0.002 0.304 -0.302 -16.516 3.914 0.070
C4 #11 N3 #7 3.063 0.773 1.540 -0.767 30.467 3.984 0.070
C5 #12 O2 #3 4.311 -0.052 0.021 -0.073 2.899 3.955 0.064
C5 #12 N3 #7 4.159 -0.069 0.060 -0.129 -5.238 4.115 0.069
C5 #12 C2 #9 2.850 3.262 4.897 -1.636 0.240 4.193 0.068
C6 #13 S1 #1 3.207 3.312 5.438 -2.127 -35.743 4.463 0.126
C6 #13 N1 #5 3.692 -0.037 0.206 -0.243 -19.649 4.032 0.068
C6 #13 N3 #7 4.146 -0.069 0.059 -0.128 35.320 4.093 0.070
C6 #13 C2 #9 4.275 -0.066 0.050 -0.116 -1.443 4.174 0.068
C6 #13 C3 #10 3.844 -0.042 0.190 -0.232 -3.896 4.174 0.068
C7 #14 S1 #1 5.021 -0.077 0.020 -0.097 -8.598 4.393 0.117
C7 #14 O1 #2 3.346 -0.006 0.272 -0.278 -7.703 3.747 0.067
C7 #14 C1 #8 3.771 -0.044 0.176 -0.221 0.450 4.075 0.067
C7 #14 C4 #11 3.928 -0.068 0.070 -0.138 3.633 3.938 0.068
C7 #14 C5 #12 4.337 -0.059 0.030 -0.088 -0.766 4.075 0.067
C8 #15 S1 #1 5.102 -0.085 0.023 -0.108 8.786 4.478 0.127
C8 #15 O1 #2 3.509 -0.010 0.238 -0.249 7.631 3.916 0.061
C8 #15 O2 #3 2.942 1.118 1.992 -0.874 6.212 3.955 0.064
C8 #15 O3 #4 3.491 0.012 0.303 -0.290 5.249 3.955 0.064
C8 #15 N1 #5 3.832 -0.058 0.139 -0.196 7.365 4.055 0.068
C8 #15 N2 #6 3.805 -0.054 0.151 -0.206 6.886 4.055 0.068
C8 #15 C1 #8 3.548 0.121 0.523 -0.402 -0.497 4.193 0.068
C8 #15 C2 #9 3.523 0.146 0.567 -0.421 0.382 4.193 0.068
C8 #15 C6 #13 3.098 1.206 2.138 -0.932 -5.586 4.174 0.068
C9 #16 S1 #1 5.067 -0.087 0.025 -0.113 9.248 4.478 0.127
C9 #16 O1 #2 3.932 -0.061 0.058 -0.119 7.131 3.916 0.061
C9 #16 O2 #3 4.278 -0.054 0.023 -0.077 5.985 3.955 0.064
C9 #16 N1 #5 3.852 -0.060 0.130 -0.190 7.660 4.055 0.068
C9 #16 N2 #6 4.461 -0.053 0.020 -0.073 6.151 4.055 0.068
C9 #16 N3 #7 3.768 -0.037 0.209 -0.246 -8.874 4.115 0.069
C9 #16 C1 #8 3.696 0.015 0.323 -0.308 -0.665 4.193 0.068
C9 #16 C2 #9 3.725 0.002 0.295 -0.293 0.504 4.193 0.068
C9 #16 C3 #10 3.123 1.158 2.072 -0.914 1.458 4.193 0.068
C9 #16 C5 #12 3.070 1.433 2.452 -1.019 0.877 4.193 0.068
C9 #16 C6 #13 3.720 -0.003 0.284 -0.287 -6.502 4.174 0.068
C10 #17 N3 #7 4.240 -0.067 0.047 -0.114 -10.532 4.115 0.069
C10 #17 C3 #10 4.426 -0.061 0.034 -0.095 1.378 4.193 0.068
C10 #17 C4 #11 3.840 -0.055 0.141 -0.196 -4.032 4.075 0.067
C10 #17 C5 #12 4.366 -0.064 0.040 -0.104 0.826 4.193 0.068
C10 #17 C6 #13 4.771 -0.044 0.012 -0.056 -5.084 4.174 0.068
C11 #18 O3 #4 4.168 -0.059 0.033 -0.091 6.141 3.955 0.064
C11 #18 N3 #7 3.724 -0.025 0.241 -0.265 -8.978 4.115 0.069
C11 #18 C4 #11 4.377 -0.057 0.026 -0.083 -4.725 4.075 0.067
C11 #18 C8 #15 2.841 3.367 5.035 -1.669 1.854 4.193 0.068
C12 #19 O2 #3 3.412 0.060 0.397 -0.337 5.611 3.955 0.064
C12 #19 O3 #4 2.816 1.884 3.039 -1.155 6.777 3.955 0.064
C12 #19 C3 #10 4.793 -0.045 0.012 -0.056 1.273 4.193 0.068
C12 #19 C4 #11 3.898 -0.061 0.117 -0.178 -3.973 4.075 0.067
C12 #19 C5 #12 4.801 -0.044 0.012 -0.056 0.752 4.193 0.068
C12 #19 C9 #16 2.785 4.095 5.988 -1.893 1.977 4.193 0.068
C13 #20 O1 #2 4.041 -0.058 0.041 -0.099 -6.153 3.916 0.061
C13 #20 N2 #6 4.181 -0.065 0.046 -0.111 -5.816 4.055 0.068
C13 #20 C1 #8 4.831 -0.043 0.011 -0.054 0.452 4.193 0.068
C13 #20 C2 #9 4.785 -0.045 0.012 -0.057 -0.349 4.193 0.068
C13 #20 C3 #10 3.612 0.067 0.425 -0.358 -1.120 4.193 0.068
C13 #20 C5 #12 3.653 0.039 0.372 -0.333 -0.655 4.193 0.068
C13 #20 C6 #13 3.817 -0.035 0.207 -0.243 5.620 4.174 0.068
C13 #20 C10 #17 2.783 4.118 6.019 -1.900 -1.754 4.193 0.068
C14 #21 O2 #3 3.270 0.087 0.464 -0.377 -25.725 3.823 0.068
C14 #21 N1 #5 3.711 -0.058 0.147 -0.205 -19.651 3.938 0.070
C14 #21 N3 #7 4.006 -0.070 0.070 -0.140 36.724 4.006 0.070
C14 #21 C1 #8 4.332 -0.060 0.032 -0.093 1.874 4.095 0.067
C14 #21 C5 #12 3.910 -0.061 0.120 -0.181 -2.277 4.095 0.067
C14 #21 C7 #14 2.976 1.032 1.895 -0.863 5.626 3.961 0.068
C14 #21 C8 #15 3.168 0.678 1.385 -0.707 -5.493 4.095 0.067
C14 #21 C9 #16 3.890 -0.059 0.128 -0.187 -6.253 4.095 0.067
C14 #21 C13 #20 3.827 -0.051 0.157 -0.208 5.634 4.095 0.067
C15 #22 O2 #3 3.191 0.145 0.571 -0.426 -3.250 3.795 0.069
C15 #22 N3 #7 4.253 -0.061 0.030 -0.091 4.270 3.984 0.070
C15 #22 C2 #9 3.430 0.137 0.545 -0.408 -0.167 4.075 0.067
C15 #22 C4 #11 3.354 0.100 0.485 -0.385 1.874 3.938 0.068
C15 #22 C5 #12 4.599 -0.046 0.014 -0.060 -0.319 4.075 0.067
C15 #22 C7 #14 3.803 -0.065 0.106 -0.170 0.727 3.938 0.068
C15 #22 C8 #15 4.181 -0.065 0.048 -0.112 -0.687 4.075 0.067
C15 #22 C13 #20 4.570 -0.048 0.015 -0.063 0.583 4.075 0.067
H1 #23 S1 #1 2.577 0.006 0.132 -0.126 -36.032 2.924 0.028
H1 #23 C3 #10 3.263 -0.029 0.053 -0.082 -3.723 3.403 0.031
H1 #23 C5 #12 3.206 -0.026 0.066 -0.092 -2.239 3.403 0.031
H1 #23 C7 #14 2.596 0.230 0.529 -0.299 5.203 3.276 0.033
H4 #24 O2 #3 2.358 1.215 1.904 -0.689 0.000 3.368 0.034
H4 #24 O3 #4 3.551 -0.031 0.017 -0.049 0.000 3.368 0.034
H4 #24 N1 #5 3.569 -0.030 0.029 -0.059 0.000 3.563 0.030
H4 #24 N2 #6 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030
H4 #24 N3 #7 2.616 0.794 1.286 -0.492 0.000 3.667 0.028
H4 #24 C1 #8 3.202 0.047 0.195 -0.148 0.000 3.793 0.025
H4 #24 C2 #9 3.198 0.048 0.197 -0.149 0.000 3.793 0.025
H4 #24 C6 #13 2.659 0.798 1.270 -0.472 0.000 3.763 0.025
H4 #24 C9 #16 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025
H4 #24 C13 #20 2.731 0.634 1.045 -0.411 0.000 3.793 0.025
H4 #24 C14 #21 2.744 0.390 0.727 -0.338 0.000 3.633 0.027
H4 #24 C15 #22 3.014 0.066 0.244 -0.178 0.000 3.599 0.028
H17 #25 N1 #5 2.720 0.364 0.706 -0.342 0.000 3.563 0.030
H17 #25 C1 #8 3.997 -0.022 0.013 -0.035 0.000 3.793 0.025
H17 #25 C3 #10 3.243 0.032 0.168 -0.136 0.000 3.793 0.025
H17 #25 C14 #21 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027
H17 #25 H1 #23 2.576 -0.013 0.058 -0.072 0.000 2.792 0.021
H27 #26 O1 #2 2.740 0.090 0.323 -0.233 0.000 3.280 0.036
H27 #26 N1 #5 3.389 -0.026 0.056 -0.082 0.000 3.563 0.030
H27 #26 C3 #10 2.724 0.652 1.070 -0.418 0.000 3.793 0.025
H27 #26 C14 #21 2.571 0.862 1.374 -0.512 0.000 3.633 0.027
H27 #26 C15 #22 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H37 #27 N1 #5 2.745 0.320 0.642 -0.322 0.000 3.563 0.030
H37 #27 C3 #10 3.234 0.035 0.174 -0.139 0.000 3.793 0.025
H37 #27 C14 #21 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027
H37 #27 H1 #23 2.692 -0.020 0.034 -0.054 0.000 2.792 0.021
H9 #28 S1 #1 4.384 -0.035 0.020 -0.055 -10.671 4.182 0.037
H9 #28 N1 #5 3.117 0.013 0.155 -0.142 -9.437 3.563 0.030
H9 #28 C1 #8 3.122 0.085 0.260 -0.174 0.785 3.793 0.025
H9 #28 C2 #9 3.195 0.050 0.199 -0.150 -0.586 3.793 0.025
H9 #28 C3 #10 3.005 0.172 0.395 -0.223 -2.019 3.793 0.025
H9 #28 C4 #11 2.721 0.392 0.736 -0.343 5.661 3.599 0.028
H9 #28 C5 #12 2.910 0.281 0.554 -0.274 -1.232 3.793 0.025
H9 #28 C6 #13 3.794 -0.025 0.023 -0.048 6.377 3.763 0.025
H9 #28 C11 #18 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H9 #28 C12 #19 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H9 #28 C13 #20 3.404 -0.005 0.095 -0.099 1.439 3.793 0.025
H10 #29 C8 #15 3.431 -0.009 0.086 -0.094 -1.540 3.793 0.025
H10 #29 C12 #19 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H10 #29 C13 #20 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025
H10 #29 H9 #28 2.451 0.071 0.221 -0.150 2.241 2.970 0.022
H11 #30 C8 #15 3.928 -0.023 0.016 -0.039 -1.797 3.793 0.025
H11 #30 C9 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H11 #30 C13 #20 3.412 -0.006 0.092 -0.098 1.435 3.793 0.025
H11 #30 H10 #29 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H12 #31 O2 #3 3.649 -0.029 0.012 -0.041 -7.003 3.368 0.034
H12 #31 O3 #4 2.622 0.318 0.668 -0.350 -9.695 3.368 0.034
H12 #31 N3 #7 2.635 0.731 1.201 -0.469 12.619 3.667 0.028
H12 #31 C8 #15 3.444 -0.010 0.082 -0.092 -1.534 3.793 0.025
H12 #31 C9 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H12 #31 C10 #17 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H12 #31 H11 #30 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H115 #32 O1 #2 2.649 0.182 0.471 -0.290 0.000 3.280 0.036
H115 #32 O2 #3 2.793 0.102 0.335 -0.233 0.000 3.368 0.034
H115 #32 N3 #7 3.962 -0.023 0.010 -0.033 0.000 3.667 0.028
H115 #32 C3 #10 3.349 0.004 0.115 -0.111 0.000 3.793 0.025
H215 #33 O1 #2 3.272 -0.036 0.037 -0.073 0.000 3.280 0.036
H215 #33 O2 #3 3.073 -0.017 0.108 -0.125 0.000 3.368 0.034
H215 #33 C2 #9 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025
H215 #33 C3 #10 2.617 1.013 1.551 -0.539 0.000 3.793 0.025
H215 #33 C4 #11 3.076 0.037 0.192 -0.156 0.000 3.599 0.028
H215 #33 H4 #24 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H315 #34 O1 #2 2.801 0.049 0.250 -0.202 0.000 3.280 0.036
H315 #34 C2 #9 3.677 -0.024 0.036 -0.060 0.000 3.793 0.025
H315 #34 C3 #10 3.153 0.068 0.232 -0.163 0.000 3.793 0.025
H315 #34 C7 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028
H315 #34 H27 #26 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE 981051409
New Structure Name/Conformational Index: DAKCEX
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 4
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL
N5 #5 N=C C6 #6 C=N C7 #7 CB C8 #8 CB
C9 #9 C5A C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB N14 #14 N=N N15 #15 =N= N16 #16 NAZT
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39
N5 #5 9 C6 #6 3 C7 #7 37 C8 #8 37
C9 #9 63 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 N14 #14 9 N15 #15 53 N16 #16 47
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 N14 #14 0.000 N15 #15 0.000 N16 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772
N5 #5 -0.652 C6 #6 0.575 C7 #7 0.086 C8 #8 0.000
C9 #9 0.186 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 N14 #14 -0.529 N15 #15 0.688 N16 #16 -0.370
H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 17.35025
Bond Stretching 3.57656
Angle Bending 9.76733
Out-of-Plane Bending 0.00000
Stretch-Bend -0.98212
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 52.72598
vdW Attraction -24.23762
Net vdW 28.48836
Electrostatic -23.49987
RMS gradient = 3.78E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 66 66 0 1.372 1.368 0.004 0.005 3.874
N1 #1 C9 #9 66 63 0 1.329 1.313 0.016 0.143 8.326
N2 #2 N3 #3 66 65 0 1.322 1.323 -0.001 0.000 7.243
N3 #3 N4 #4 65 39 0 1.335 1.339 -0.004 0.006 5.513
N4 #4 N5 #5 39 9 1 1.354 1.337 0.017 0.098 4.685
N4 #4 C9 #9 39 63 0 1.397 1.364 0.033 0.472 6.301
N5 #5 C6 #6 9 3 0 1.301 1.290 0.011 0.087 10.077
C6 #6 C7 #7 3 37 1 1.509 1.457 0.052 0.777 4.488
C6 #6 N14 #14 3 9 1 1.373 1.364 0.009 0.035 6.273
C7 #7 C8 #8 37 37 0 1.405 1.374 0.031 0.358 5.573
C7 #7 C10 #10 37 37 0 1.398 1.374 0.024 0.228 5.573
C8 #8 C9 #9 37 63 0 1.401 1.372 0.029 0.350 6.095
C8 #8 C13 #13 37 37 0 1.405 1.374 0.031 0.354 5.573
C10 #10 C11 #11 37 37 0 1.400 1.374 0.026 0.256 5.573
C10 #10 H4 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C11 #11 C12 #12 37 37 0 1.399 1.374 0.025 0.232 5.573
C11 #11 H3 #19 37 5 0 1.089 1.084 0.005 0.008 5.306
C12 #12 C13 #13 37 37 0 1.393 1.374 0.019 0.147 5.573
C12 #12 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306
C13 #13 H1 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
N14 #14 N15 #15 9 53 0 1.244 1.242 0.002 0.003 7.291
N15 #15 N16 #16 53 47 0 1.140 1.140 0.000 0.000 12.192
TOTAL BOND STRAIN ENERGY = 3.5766
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C9 66 66 63 0 107.401 106.735 0.666 0.014 1.406
N1 N2 #2 N3 66 66 65 0 111.156 111.306 -0.150 0.001 1.932
N2 N3 #3 N4 66 65 39 0 105.319 106.360 -1.041 0.038 1.589
N3 N4 #4 N5 65 39 9 1 122.481 122.487 -0.006 0.000 1.170
N3 N4 #4 C9 65 39 63 0 110.621 112.087 -1.466 0.061 1.284
N5 N4 #4 C9 9 39 63 1 126.898 127.725 -0.827 0.015 0.981
N4 N5 #5 C6 39 9 3 1 113.995 108.538 5.457 0.876 1.396
N5 C6 #6 C7 9 3 37 1 124.633 119.569 5.064 0.541 0.997
N5 C6 #6 N14 9 3 9 1 120.337 120.094 0.243 0.001 1.119
C7 C6 #6 N14 37 3 9 2 115.030 114.740 0.290 0.002 1.060
C6 C7 #7 C8 3 37 37 1 118.772 114.475 4.297 0.313 0.798
C6 C7 #7 C10 3 37 37 1 122.272 114.475 7.797 1.006 0.798
C8 C7 #7 C10 37 37 37 0 118.956 119.977 -1.021 0.015 0.669
C7 C8 #8 C9 37 37 63 0 114.988 111.243 3.745 0.143 0.478
C7 C8 #8 C13 37 37 37 0 121.411 119.977 1.434 0.030 0.669
C9 C8 #8 C13 63 37 37 0 123.601 111.243 12.358 1.462 0.478
N1 C9 #9 N4 66 63 39 0 105.502 110.865 -5.363 0.662 1.012
N1 C9 #9 C8 66 63 37 0 133.782 140.668 -6.886 0.808 0.742
N4 C9 #9 C8 39 63 37 0 120.715 132.046 -11.331 3.071 1.011
C7 C10 #10 C11 37 37 37 0 119.879 119.977 -0.098 0.000 0.669
C7 C10 #10 H4 37 37 5 0 121.176 120.571 0.605 0.004 0.563
C11 C10 #10 H4 37 37 5 0 118.946 120.571 -1.625 0.033 0.563
C10 C11 #11 C12 37 37 37 0 120.652 119.977 0.675 0.007 0.669
C10 C11 #11 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C12 C11 #11 H3 37 37 5 0 119.618 120.571 -0.953 0.011 0.563
C11 C12 #12 C13 37 37 37 0 120.232 119.977 0.255 0.001 0.669
C11 C12 #12 H2 37 37 5 0 119.869 120.571 -0.702 0.006 0.563
C13 C12 #12 H2 37 37 5 0 119.899 120.571 -0.672 0.006 0.563
C8 C13 #13 C12 37 37 37 0 118.871 119.977 -1.106 0.018 0.669
C8 C13 #13 H1 37 37 5 0 120.857 120.571 0.286 0.001 0.563
C12 C13 #13 H1 37 37 5 0 120.272 120.571 -0.299 0.001 0.563
C6 N14 #14 N15 3 9 53 1 114.884 110.578 4.306 0.533 1.351
N14 N15 #15 N16 9 53 47 0 177.658 180.000 -2.342 0.078 0.649
TOTAL ANGLE STRAIN ENERGY = 9.7673
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C9 66 66 63 0 107.401 0.666 0.004 0.001 0.077
C9 N1 #1 N2 63 66 66 0 107.401 0.666 0.016 0.006 0.234
N1 N2 #2 N3 66 66 65 0 111.156 -0.150 0.004 0.000 0.101
N3 N2 #2 N1 65 66 66 0 111.156 -0.150 -0.001 0.000 0.199
N2 N3 #3 N4 66 65 39 0 105.319 -1.041 -0.001 0.000 0.258
N4 N3 #3 N2 39 65 66 0 105.319 -1.041 -0.004 0.004 0.397
N3 N4 #4 N5 65 39 9 1 122.481 -0.006 -0.004 0.000 0.300
N5 N4 #4 N3 9 39 65 1 122.481 -0.006 0.017 0.000 0.300
N3 N4 #4 C9 65 39 63 0 110.621 -1.466 -0.004 0.007 0.506
C9 N4 #4 N3 63 39 65 0 110.621 -1.466 0.033 -0.091 0.741
N5 N4 #4 C9 9 39 63 1 126.898 -0.827 0.017 -0.011 0.300
C9 N4 #4 N5 63 39 9 1 126.898 -0.827 0.033 -0.021 0.300
N4 N5 #5 C6 39 9 3 2 113.995 5.457 0.017 0.071 0.300
C6 N5 #5 N4 3 9 39 2 113.995 5.457 0.011 0.046 0.300
N5 C6 #6 C7 9 3 37 2 124.633 5.064 0.011 0.042 0.300
C7 C6 #6 N5 37 3 9 2 124.633 5.064 0.052 0.197 0.300
N5 C6 #6 N14 9 3 9 1 120.337 0.243 0.011 0.002 0.300
N14 C6 #6 N5 9 3 9 1 120.337 0.243 0.009 0.002 0.300
C7 C6 #6 N14 37 3 9 3 115.030 0.290 0.052 0.011 0.300
N14 C6 #6 C7 9 3 37 3 115.030 0.290 0.009 0.002 0.300
C6 C7 #7 C8 3 37 37 1 118.772 4.297 0.052 0.100 0.179
C8 C7 #7 C6 37 37 3 1 118.772 4.297 0.031 0.072 0.217
C6 C7 #7 C10 3 37 37 1 122.272 7.797 0.052 0.181 0.179
C10 C7 #7 C6 37 37 3 1 122.272 7.797 0.024 0.104 0.217
C8 C7 #7 C10 37 37 37 0 118.956 -1.021 0.031 0.032 -0.411
C10 C7 #7 C8 37 37 37 0 118.956 -1.021 0.024 0.026 -0.411
C7 C8 #8 C9 37 37 63 0 114.988 3.745 0.031 -0.050 -0.173
C9 C8 #8 C7 63 37 37 0 114.988 3.745 0.029 -0.059 -0.215
C7 C8 #8 C13 37 37 37 0 121.411 1.434 0.031 -0.046 -0.411
C13 C8 #8 C7 37 37 37 0 121.411 1.434 0.031 -0.045 -0.411
C9 C8 #8 C13 63 37 37 0 123.601 12.358 0.029 -0.194 -0.215
C13 C8 #8 C9 37 37 63 0 123.601 12.358 0.031 -0.164 -0.173
N1 C9 #9 N4 66 63 39 0 105.502 -5.363 0.016 -0.111 0.525
N4 C9 #9 N1 39 63 66 0 105.502 -5.363 0.033 -0.196 0.436
N1 C9 #9 C8 66 63 37 0 133.782 -6.886 0.016 -0.082 0.300
C8 C9 #9 N1 37 63 66 0 133.782 -6.886 0.029 -0.151 0.300
N4 C9 #9 C8 39 63 37 0 120.715 -11.331 0.033 -0.496 0.523
C8 C9 #9 N4 37 63 39 0 120.715 -11.331 0.029 -0.147 0.178
C7 C10 #10 C11 37 37 37 0 119.879 -0.098 0.024 0.002 -0.411
C11 C10 #10 C7 37 37 37 0 119.879 -0.098 0.026 0.003 -0.411
C7 C10 #10 H4 37 37 5 0 121.176 0.605 0.024 0.009 0.250
H4 C10 #10 C7 5 37 37 0 121.176 0.605 0.004 0.002 0.279
C11 C10 #10 H4 37 37 5 0 118.946 -1.625 0.026 -0.026 0.250
H4 C10 #10 C11 5 37 37 0 118.946 -1.625 0.004 -0.004 0.279
C10 C11 #11 C12 37 37 37 0 120.652 0.675 0.026 -0.018 -0.411
C12 C11 #11 C10 37 37 37 0 120.652 0.675 0.025 -0.017 -0.411
C10 C11 #11 H3 37 37 5 0 119.730 -0.841 0.026 -0.014 0.250
H3 C11 #11 C10 5 37 37 0 119.730 -0.841 0.005 -0.003 0.279
C12 C11 #11 H3 37 37 5 0 119.618 -0.953 0.025 -0.015 0.250
H3 C11 #11 C12 5 37 37 0 119.618 -0.953 0.005 -0.003 0.279
C11 C12 #12 C13 37 37 37 0 120.232 0.255 0.025 -0.006 -0.411
C13 C12 #12 C11 37 37 37 0 120.232 0.255 0.019 -0.005 -0.411
C11 C12 #12 H2 37 37 5 0 119.869 -0.702 0.025 -0.011 0.250
H2 C12 #12 C11 5 37 37 0 119.869 -0.702 0.004 -0.002 0.279
C13 C12 #12 H2 37 37 5 0 119.899 -0.672 0.019 -0.008 0.250
H2 C12 #12 C13 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279
C8 C13 #13 C12 37 37 37 0 118.871 -1.106 0.031 0.035 -0.411
C12 C13 #13 C8 37 37 37 0 118.871 -1.106 0.019 0.022 -0.411
C8 C13 #13 H1 37 37 5 0 120.857 0.286 0.031 0.006 0.250
H1 C13 #13 C8 5 37 37 0 120.857 0.286 0.004 0.001 0.279
C12 C13 #13 H1 37 37 5 0 120.272 -0.299 0.019 -0.004 0.250
H1 C13 #13 C12 5 37 37 0 120.272 -0.299 0.004 -0.001 0.279
C6 N14 #14 N15 3 9 53 1 114.884 4.306 0.009 0.029 0.300
N15 N14 #14 C6 53 9 3 1 114.884 4.306 0.002 0.007 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9821
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N4 N5 C9 #9 65 39 9 63 0.000 0.000 0.020
N3 N4 C9 N5 #5 65 39 63 9 0.000 0.000 0.020
N5 N4 C9 N3 #3 9 39 63 65 0.000 0.000 0.020
N5 C6 C7 N14 #14 9 3 37 9 0.000 0.000 0.130
N5 C6 N14 C7 #7 9 3 9 37 0.000 0.000 0.130
C7 C6 N14 N5 #5 37 3 9 9 0.000 0.000 0.130
C6 C7 C8 C10 #10 3 37 37 37 0.000 0.000 0.027
C6 C7 C10 C8 #8 3 37 37 37 0.000 0.000 0.027
C8 C7 C10 C6 #6 37 37 37 3 0.000 0.000 0.027
C7 C8 C9 C13 #13 37 37 63 37 0.000 0.000 0.035
C7 C8 C13 C9 #9 37 37 37 63 0.000 0.000 0.035
C9 C8 C13 C7 #7 63 37 37 37 0.000 0.000 0.035
N1 C9 N4 C8 #8 66 63 39 37 0.000 0.000 0.050
N1 C9 C8 N4 #4 66 63 37 39 0.000 0.000 0.050
N4 C9 C8 N1 #1 39 63 37 66 0.000 0.000 0.050
C7 C10 C11 H4 #20 37 37 37 5 0.000 0.000 0.015
C7 C10 H4 C11 #11 37 37 5 37 0.000 0.000 0.015
C11 C10 H4 C7 #7 37 37 5 37 0.000 0.000 0.015
C10 C11 C12 H3 #19 37 37 37 5 0.000 0.000 0.015
C10 C11 H3 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C11 H3 C10 #10 37 37 5 37 0.000 0.000 0.015
C11 C12 C13 H2 #18 37 37 37 5 0.000 0.000 0.015
C11 C12 H2 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H2 C11 #11 37 37 5 37 0.000 0.000 0.015
C8 C13 C12 H1 #17 37 37 37 5 0.000 0.000 0.015
C8 C13 H1 C12 #12 37 37 5 37 0.000 0.000 0.015
C12 C13 H1 C8 #8 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.003 0.000 0.000 7.000 0.000
N1 C9 #9 N4 #4 N3 66 63 39 65 0 0.002 0.000 0.000 4.000 0.000
N1 C9 #9 N4 #4 N5 66 63 39 9 0 179.999 0.000 0.000 4.000 0.000
N1 C9 #9 C8 #8 C7 66 63 37 37 0 -180.000 0.000 0.000 7.000 0.000
N1 C9 #9 C8 #8 C13 66 63 37 37 0 0.001 0.000 0.000 7.000 0.000
N2 N1 #1 C9 #9 N4 66 66 63 39 0 0.000 0.000 0.000 7.000 0.000
N2 N1 #1 C9 #9 C8 66 66 63 37 0 180.000 0.000 0.000 7.000 0.000
N2 N3 #3 N4 #4 N5 66 65 39 9 0 180.000 0.000 0.000 4.000 0.000
N2 N3 #3 N4 #4 C9 66 65 39 63 0 -0.003 0.000 0.000 4.000 0.000
N3 N2 #2 N1 #1 C9 65 66 66 63 0 -0.002 0.000 0.000 7.000 0.000
N3 N4 #4 N5 #5 C6 65 39 9 3 1 179.998 0.000 0.000 6.000 0.000
N3 N4 #4 C9 #9 C8 65 39 63 37 0 -179.998 0.000 0.000 4.000 0.000
N4 N5 #5 C6 #6 C7 39 9 3 37 0 0.000 0.000 0.000 16.000 0.000
N4 N5 #5 C6 #6 N14 39 9 3 9 0 -179.998 0.000 0.000 16.000 0.000
N4 C9 #9 C8 #8 C7 39 63 37 37 0 0.000 0.000 0.000 7.000 0.000
N4 C9 #9 C8 #8 C13 39 63 37 37 0 -179.999 0.000 0.000 7.000 0.000
N5 N4 #4 C9 #9 C8 9 39 63 37 0 -0.001 0.000 0.000 4.000 0.000
N5 C6 #6 C7 #7 C8 9 3 37 37 1 -0.001 0.000 0.000 2.500 0.000
N5 C6 #6 C7 #7 C10 9 3 37 37 1 180.000 0.000 0.000 2.500 0.000
N5 C6 #6 N14 #14 N15 9 3 9 53 1 -0.008 0.000 0.000 1.800 0.000
C6 N5 #5 N4 #4 C9 3 9 39 63 1 0.000 0.000 0.000 6.000 0.000
C6 C7 #7 C8 #8 C9 3 37 37 63 0 0.001 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C13 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000
C6 C7 #7 C10 #10 C11 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C10 #10 H4 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C7 C6 #6 N14 #14 N15 37 3 9 53 1 179.994 0.000 0.000 1.800 0.000
C7 C8 #8 C13 #13 C12 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C7 C8 #8 C13 #13 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C7 C10 #10 C11 #11 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C7 C10 #10 C11 #11 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 N14 37 37 3 9 1 179.998 0.000 0.000 2.500 0.000
C8 C7 #7 C10 #10 C11 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C8 C7 #7 C10 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C8 C13 #13 C12 #12 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C8 C13 #13 C12 #12 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 C10 63 37 37 37 0 -180.000 0.000 0.000 7.000 0.000
C9 C8 #8 C13 #13 C12 63 37 37 37 0 179.998 0.000 0.000 7.000 0.000
C9 C8 #8 C13 #13 H1 63 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C10 C7 #7 C6 #6 N14 37 37 3 9 1 -0.002 0.000 0.000 2.500 0.000
C10 C7 #7 C8 #8 C13 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
H1 C13 #13 C12 #12 H2 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H2 C12 #12 C11 #11 H3 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H3 C11 #11 C10 #10 H4 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
4.988 28.488 52.726 -24.238 -23.500 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 N1 #1 3.488 -0.058 0.155 -0.213 15.516 3.709 0.071
N5 #5 N2 #2 3.415 -0.044 0.201 -0.245 0.000 3.709 0.071
C6 #6 N1 #1 3.998 -0.062 0.037 -0.099 -15.941 3.823 0.067
C6 #6 N2 #2 4.317 -0.046 0.014 -0.060 0.000 3.823 0.067
C6 #6 N3 #3 3.481 0.010 0.321 -0.311 -16.944 3.938 0.070
C7 #7 N1 #1 3.671 -0.044 0.161 -0.205 -1.951 3.955 0.063
C7 #7 N2 #2 4.450 -0.044 0.014 -0.058 0.000 3.955 0.063
C7 #7 N3 #3 4.034 -0.068 0.072 -0.140 -2.930 4.055 0.068
C7 #7 N4 #4 2.709 4.322 6.295 -1.973 6.004 4.095 0.069
C8 #8 N2 #2 3.567 -0.018 0.228 -0.247 0.000 3.955 0.063
C8 #8 N3 #3 3.563 0.021 0.337 -0.315 0.000 4.055 0.068
C8 #8 N5 #5 2.929 1.467 2.489 -1.021 0.000 4.015 0.066
C9 #9 C6 #6 2.723 3.995 5.849 -1.854 9.627 4.095 0.067
C10 #10 N4 #4 4.107 -0.069 0.066 -0.135 -9.246 4.095 0.069
C10 #10 N5 #5 3.748 -0.050 0.158 -0.208 6.414 4.015 0.066
C10 #10 C9 #9 3.656 0.037 0.368 -0.331 -1.880 4.193 0.068
C11 #11 C6 #6 3.823 -0.051 0.159 -0.210 -5.544 4.095 0.067
C11 #11 C8 #8 2.776 4.226 6.159 -1.933 0.000 4.193 0.068
C11 #11 C9 #9 4.174 -0.068 0.072 -0.140 -2.199 4.193 0.068
C12 #12 N1 #1 4.488 -0.043 0.012 -0.055 3.711 3.955 0.063
C12 #12 C6 #6 4.318 -0.061 0.034 -0.095 -6.555 4.095 0.067
C12 #12 C7 #7 2.810 3.760 5.551 -1.791 -1.126 4.193 0.068
C12 #12 C9 #9 3.720 0.004 0.300 -0.296 -1.848 4.193 0.068
C13 #13 N1 #1 3.105 0.510 1.115 -0.605 4.003 3.955 0.063
C13 #13 N2 #2 4.404 -0.047 0.016 -0.062 0.000 3.955 0.063
C13 #13 N4 #4 3.740 -0.035 0.214 -0.249 -7.606 4.095 0.069
C13 #13 N5 #5 4.333 -0.056 0.025 -0.080 7.409 4.015 0.066
C13 #13 C6 #6 3.815 -0.049 0.163 -0.213 -5.556 4.095 0.067
C13 #13 C10 #10 2.814 3.704 5.477 -1.773 1.957 4.193 0.068
N14 #14 N4 #4 3.514 -0.022 0.256 -0.278 -28.522 3.892 0.071
N14 #14 C8 #8 3.712 -0.043 0.178 -0.222 0.000 4.015 0.066
N14 #14 C9 #9 4.093 -0.065 0.052 -0.117 -7.907 4.015 0.066
N14 #14 C10 #10 2.837 2.120 3.372 -1.252 6.844 4.015 0.066
N14 #14 C11 #11 4.237 -0.060 0.033 -0.093 6.146 4.015 0.066
N15 #15 N4 #4 3.903 -0.072 0.081 -0.153 44.592 3.938 0.072
N15 #15 N5 #5 2.554 4.306 6.303 -1.997 -42.904 3.841 0.072
N15 #15 C7 #7 3.557 0.025 0.343 -0.319 4.094 4.055 0.068
N15 #15 C10 #10 4.081 -0.068 0.063 -0.130 -8.295 4.055 0.068
N16 #16 N4 #4 4.573 -0.044 0.010 -0.054 -20.505 3.938 0.072
N16 #16 N5 #5 3.240 0.140 0.575 -0.435 24.350 3.841 0.072
N16 #16 C6 #6 3.231 0.259 0.763 -0.504 -16.144 3.938 0.070
N16 #16 C7 #7 4.654 -0.044 0.011 -0.055 -2.252 4.055 0.068
H1 #17 N1 #1 2.886 0.040 0.223 -0.183 -5.735 3.368 0.034
H1 #17 C7 #7 3.437 -0.009 0.084 -0.093 0.924 3.793 0.025
H1 #17 C9 #9 2.748 0.589 0.984 -0.395 2.490 3.793 0.025
H1 #17 C10 #10 3.902 -0.024 0.017 -0.041 -1.891 3.793 0.025
H1 #17 C11 #11 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
H2 #18 C7 #7 3.898 -0.024 0.017 -0.041 1.088 3.793 0.025
H2 #18 C8 #8 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #18 C10 #10 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H2 #18 H1 #17 2.485 0.052 0.190 -0.138 2.211 2.970 0.022
H3 #19 C7 #7 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H3 #19 C8 #8 3.865 -0.024 0.019 -0.043 0.000 3.793 0.025
H3 #19 C13 #13 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #19 H2 #18 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H4 #20 C6 #6 2.788 0.312 0.617 -0.305 7.565 3.633 0.027
H4 #20 C8 #8 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025
H4 #20 C12 #12 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025
H4 #20 C13 #13 3.901 -0.024 0.017 -0.041 -1.891 3.793 0.025
H4 #20 N14 #14 2.521 0.772 1.282 -0.510 -10.249 3.489 0.031
H4 #20 N15 #15 3.709 -0.028 0.018 -0.046 9.116 3.563 0.030
H4 #20 H3 #19 2.466 0.062 0.206 -0.144 2.227 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA 981051409
New Structure Name/Conformational Index: DAKDOI
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
RING 2 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 25
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=ON C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR
C9 #9 CR C10 #10 COO C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 C5A C15 #15 C5B C16 #16 CB
CL1 #17 CL N1 #18 NC=O N2 #19 NC=C N3 #20 N5B
N4 #21 N5A O1 #22 O=CN O2 #23 O=CO O3 #24 OC=O
S1 #25 STHI H3 #26 HC H4 #27 HC H6 #28 HC
H8 #29 HC H91 #30 HC H92 #31 HC H12 #32 HC
H13 #33 HC H16 #34 HC H10 #35 HNCO H30 #36 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1
C9 #9 1 C10 #10 3 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 63 C15 #15 64 C16 #16 37
CL1 #17 12 N1 #18 10 N2 #19 40 N3 #20 66
N4 #21 65 O1 #22 7 O2 #23 7 O3 #24 6
S1 #25 44 H3 #26 5 H4 #27 5 H6 #28 5
H8 #29 5 H91 #30 5 H92 #31 5 H12 #32 5
H13 #33 5 H16 #34 5 H10 #35 28 H30 #36 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
CL1 #17 0.000 N1 #18 0.000 N2 #19 0.000 N3 #20 0.000
N4 #21 0.000 O1 #22 0.000 O2 #23 0.000 O3 #24 0.000
S1 #25 0.000 H3 #26 0.000 H4 #27 0.000 H6 #28 0.000
H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.000
H13 #33 0.000 H16 #34 0.000 H10 #35 0.000 H30 #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.544 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150
C5 #5 0.177 C6 #6 -0.150 C7 #7 -0.143 C8 #8 0.513
C9 #9 0.061 C10 #10 0.659 C11 #11 0.100 C12 #12 -0.150
C13 #13 -0.150 C14 #14 0.040 C15 #15 0.227 C16 #16 -0.150
CL1 #17 -0.177 N1 #18 -0.410 N2 #19 -0.489 N3 #20 -0.227
N4 #21 -0.221 O1 #22 -0.570 O2 #23 -0.570 O3 #24 -0.650
S1 #25 0.181 H3 #26 0.150 H4 #27 0.150 H6 #28 0.150
H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.150
H13 #33 0.150 H16 #34 0.150 H10 #35 0.370 H30 #36 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.07026
Bond Stretching 5.50943
Angle Bending 13.17053
Out-of-Plane Bending -0.42455
Stretch-Bend 0.61416
Bond Torsion
Rotatable Bonds 6.10556
Ring Bonds 3.66586
Total Torsion 9.77143
Nonbonded
vdW Repulsion 95.60074
vdW Attraction -50.67128
Net vdW 44.92946
Electrostatic -21.50020
RMS gradient = 3.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 37 1 1.486 1.457 0.029 0.249 4.488
C1 #1 N1 #18 3 10 0 1.379 1.369 0.010 0.044 5.829
C1 #1 O1 #22 3 7 0 1.225 1.222 0.003 0.009 12.950
C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.261 5.573
C2 #2 C7 #7 37 37 0 1.405 1.374 0.031 0.370 5.573
C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.188 5.573
C3 #3 H3 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.153 5.573
C4 #4 H4 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.188 5.573
C5 #5 CL1 #17 37 12 0 1.720 1.721 -0.001 0.000 3.378
C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.352 5.573
C6 #6 H6 #28 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #7 C8 #8 37 1 0 1.520 1.486 0.034 0.379 4.957
C8 #8 C9 #9 1 1 0 1.531 1.508 0.023 0.151 4.258
C8 #8 N2 #19 1 40 0 1.485 1.446 0.039 0.501 4.922
C8 #8 H8 #29 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #9 C10 #10 1 3 0 1.496 1.492 0.004 0.006 4.190
C9 #9 H91 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #9 H92 #31 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #10 O2 #23 3 7 0 1.219 1.222 -0.003 0.007 12.950
C10 #10 O3 #24 3 6 0 1.347 1.355 -0.008 0.025 5.801
C11 #11 C12 #12 37 37 0 1.406 1.374 0.032 0.381 5.573
C11 #11 C16 #16 37 37 0 1.409 1.374 0.035 0.470 5.573
C11 #11 N2 #19 37 40 0 1.417 1.398 0.019 0.159 6.168
C12 #12 C13 #13 37 37 0 1.403 1.374 0.029 0.320 5.573
C12 #12 H12 #32 37 5 0 1.089 1.084 0.005 0.008 5.306
C13 #13 C14 #14 37 63 0 1.397 1.372 0.025 0.256 6.095
C13 #13 H13 #33 37 5 0 1.085 1.084 0.001 0.001 5.306
C14 #14 C15 #15 63 64 0 1.395 1.377 0.018 0.157 7.118
C14 #14 S1 #25 63 44 0 1.722 1.717 0.005 0.006 3.589
C15 #15 C16 #16 64 37 0 1.413 1.379 0.034 0.476 6.161
C15 #15 N3 #20 64 66 0 1.391 1.369 0.022 0.147 4.456
C16 #16 H16 #34 37 5 0 1.085 1.084 0.001 0.000 5.306
N1 #18 N2 #19 10 40 0 1.407 1.382 0.025 0.164 3.841
N1 #18 H10 #35 10 28 0 1.016 1.015 0.001 0.000 6.663
N3 #20 N4 #21 66 65 0 1.322 1.323 -0.001 0.001 7.243
N4 #21 S1 #25 65 44 0 1.671 1.684 -0.013 0.045 3.374
O3 #24 H30 #36 6 24 0 0.983 0.981 0.002 0.002 7.403
TOTAL BOND STRAIN ENERGY = 5.5094
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 37 3 10 1 116.502 112.495 4.007 0.377 1.101
C2 C1 #1 O1 37 3 7 1 121.418 119.968 1.450 0.034 0.734
N1 C1 #1 O1 10 3 7 0 122.077 127.152 -5.075 0.530 0.907
C1 C2 #2 C3 3 37 37 1 119.575 114.475 5.100 0.439 0.798
C1 C2 #2 C7 3 37 37 1 119.922 114.475 5.447 0.499 0.798
C3 C2 #2 C7 37 37 37 0 120.501 119.977 0.524 0.004 0.669
C2 C3 #3 C4 37 37 37 0 119.944 119.977 -0.033 0.000 0.669
C2 C3 #3 H3 37 37 5 0 120.251 120.571 -0.320 0.001 0.563
C4 C3 #3 H3 37 37 5 0 119.805 120.571 -0.766 0.007 0.563
C3 C4 #4 C5 37 37 37 0 119.764 119.977 -0.213 0.001 0.669
C3 C4 #4 H4 37 37 5 0 119.673 120.571 -0.898 0.010 0.563
C5 C4 #4 H4 37 37 5 0 120.563 120.571 -0.008 0.000 0.563
C4 C5 #5 C6 37 37 37 0 120.645 119.977 0.668 0.007 0.669
C4 C5 #5 CL1 37 37 12 0 119.773 118.495 1.278 0.034 0.950
C6 C5 #5 CL1 37 37 12 0 119.581 118.495 1.086 0.024 0.950
C5 C6 #6 C7 37 37 37 0 120.067 119.977 0.090 0.000 0.669
C5 C6 #6 H6 37 37 5 0 119.559 120.571 -1.012 0.013 0.563
C7 C6 #6 H6 37 37 5 0 120.374 120.571 -0.197 0.000 0.563
C2 C7 #7 C6 37 37 37 0 119.077 119.977 -0.900 0.012 0.669
C2 C7 #7 C8 37 37 1 0 119.993 120.419 -0.426 0.003 0.803
C6 C7 #7 C8 37 37 1 0 120.915 120.419 0.496 0.004 0.803
C7 C8 #8 C9 37 1 1 0 110.258 108.617 1.641 0.044 0.756
C7 C8 #8 N2 37 1 40 0 109.095 109.188 -0.093 0.000 1.129
C7 C8 #8 H8 37 1 5 0 107.278 109.491 -2.213 0.068 0.627
C9 C8 #8 N2 1 1 40 0 110.292 108.678 1.614 0.064 1.130
C9 C8 #8 H8 1 1 5 0 109.028 110.549 -1.521 0.033 0.636
N2 C8 #8 H8 40 1 5 0 110.843 109.870 0.973 0.015 0.719
C8 C9 #9 C10 1 1 3 0 111.165 107.517 3.648 0.221 0.777
C8 C9 #9 H91 1 1 5 0 111.544 110.549 0.995 0.014 0.636
C8 C9 #9 H92 1 1 5 0 111.591 110.549 1.042 0.015 0.636
C10 C9 #9 H91 3 1 5 0 107.623 108.385 -0.762 0.008 0.650
C10 C9 #9 H92 3 1 5 0 108.050 108.385 -0.335 0.002 0.650
H91 C9 #9 H92 5 1 5 0 106.646 108.836 -2.190 0.055 0.516
C9 C10 #10 O2 1 3 7 0 126.275 124.410 1.865 0.071 0.938
C9 C10 #10 O3 1 3 6 0 113.416 109.716 3.700 0.305 1.043
O2 C10 #10 O3 7 3 6 0 120.178 124.425 -4.247 0.470 1.155
C12 C11 #11 C16 37 37 37 0 117.367 119.977 -2.610 0.102 0.669
C12 C11 #11 N2 37 37 40 0 120.070 121.633 -1.563 0.057 1.045
C16 C11 #11 N2 37 37 40 0 122.506 121.633 0.873 0.017 1.045
C11 C12 #12 C13 37 37 37 0 122.856 119.977 2.879 0.119 0.669
C11 C12 #12 H12 37 37 5 0 120.101 120.571 -0.470 0.003 0.563
C13 C12 #12 H12 37 37 5 0 117.017 120.571 -3.554 0.160 0.563
C12 C13 #13 C14 37 37 63 0 117.590 111.243 6.347 0.403 0.478
C12 C13 #13 H13 37 37 5 0 120.992 120.571 0.421 0.002 0.563
C14 C13 #13 H13 63 37 5 0 121.413 121.238 0.175 0.000 0.702
C13 C14 #14 C15 37 63 64 0 122.244 122.881 -0.637 0.006 0.679
C13 C14 #14 S1 37 63 44 0 131.183 133.930 -2.747 0.129 0.764
C15 C14 #14 S1 64 63 44 0 106.572 108.480 -1.908 0.069 0.853
C14 C15 #15 C16 63 64 37 0 118.561 117.966 0.595 0.007 0.906
C14 C15 #15 N3 63 64 66 0 114.900 111.621 3.279 0.239 1.038
C16 C15 #15 N3 37 64 66 0 126.539 130.337 -3.798 0.274 0.845
C11 C16 #16 C15 37 37 64 0 121.354 112.567 8.787 0.672 0.423
C11 C16 #16 H16 37 37 5 0 121.728 120.571 1.157 0.016 0.563
C15 C16 #16 H16 64 37 5 0 116.907 121.446 -4.539 0.244 0.523
C1 N1 #18 N2 3 10 40 0 121.487 113.680 7.807 1.536 1.216
C1 N1 #18 H10 3 10 28 0 119.505 120.277 -0.772 0.008 0.575
N2 N1 #18 H10 40 10 28 0 117.455 113.000 4.455 0.318 0.754
C8 N2 #19 C11 1 40 37 0 118.123 107.349 10.774 1.965 0.835
C8 N2 #19 N1 1 40 10 0 114.896 111.320 3.576 0.337 1.232
C11 N2 #19 N1 37 40 10 0 115.391 108.686 6.705 1.236 1.316
C15 N3 #20 N4 64 66 65 0 111.980 107.658 4.322 0.679 1.709
N3 N4 #21 S1 66 65 44 0 112.953 110.552 2.401 0.170 1.366
C10 O3 #24 H30 3 6 24 0 103.339 111.948 -8.609 1.004 0.583
C14 S1 #25 N4 63 44 65 0 93.596 94.137 -0.541 0.015 2.261
TOTAL ANGLE STRAIN ENERGY = 13.1705
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 N1 37 3 10 2 116.502 4.007 0.029 0.086 0.300
N1 C1 #1 C2 10 3 37 2 116.502 4.007 0.010 0.031 0.300
C2 C1 #1 O1 37 3 7 2 121.418 1.450 0.029 0.001 0.007
O1 C1 #1 C2 7 3 37 2 121.418 1.450 0.003 0.008 0.707
N1 C1 #1 O1 10 3 7 0 122.077 -5.075 0.010 -0.047 0.353
O1 C1 #1 N1 7 3 10 0 122.077 -5.075 0.003 -0.031 0.771
C1 C2 #2 C3 3 37 37 1 119.575 5.100 0.029 0.066 0.179
C3 C2 #2 C1 37 37 3 1 119.575 5.100 0.026 0.073 0.217
C1 C2 #2 C7 3 37 37 1 119.922 5.447 0.029 0.070 0.179
C7 C2 #2 C1 37 37 3 1 119.922 5.447 0.031 0.093 0.217
C3 C2 #2 C7 37 37 37 0 120.501 0.524 0.026 -0.014 -0.411
C7 C2 #2 C3 37 37 37 0 120.501 0.524 0.031 -0.017 -0.411
C2 C3 #3 C4 37 37 37 0 119.944 -0.033 0.026 0.001 -0.411
C4 C3 #3 C2 37 37 37 0 119.944 -0.033 0.022 0.001 -0.411
C2 C3 #3 H3 37 37 5 0 120.251 -0.320 0.026 -0.005 0.250
H3 C3 #3 C2 5 37 37 0 120.251 -0.320 0.005 -0.001 0.279
C4 C3 #3 H3 37 37 5 0 119.805 -0.766 0.022 -0.011 0.250
H3 C3 #3 C4 5 37 37 0 119.805 -0.766 0.005 -0.002 0.279
C3 C4 #4 C5 37 37 37 0 119.764 -0.213 0.022 0.005 -0.411
C5 C4 #4 C3 37 37 37 0 119.764 -0.213 0.020 0.004 -0.411
C3 C4 #4 H4 37 37 5 0 119.673 -0.898 0.022 -0.012 0.250
H4 C4 #4 C3 5 37 37 0 119.673 -0.898 0.003 -0.002 0.279
C5 C4 #4 H4 37 37 5 0 120.563 -0.008 0.020 0.000 0.250
H4 C4 #4 C5 5 37 37 0 120.563 -0.008 0.003 0.000 0.279
C4 C5 #5 C6 37 37 37 0 120.645 0.668 0.020 -0.014 -0.411
C6 C5 #5 C4 37 37 37 0 120.645 0.668 0.022 -0.015 -0.411
C4 C5 #5 CL1 37 37 12 0 119.773 1.278 0.020 0.019 0.300
CL1 C5 #5 C4 12 37 37 0 119.773 1.278 -0.001 -0.001 0.500
C6 C5 #5 CL1 37 37 12 0 119.581 1.086 0.022 0.018 0.300
CL1 C5 #5 C6 12 37 37 0 119.581 1.086 -0.001 -0.001 0.500
C5 C6 #6 C7 37 37 37 0 120.067 0.090 0.022 -0.002 -0.411
C7 C6 #6 C5 37 37 37 0 120.067 0.090 0.031 -0.003 -0.411
C5 C6 #6 H6 37 37 5 0 119.559 -1.012 0.022 -0.014 0.250
H6 C6 #6 C5 5 37 37 0 119.559 -1.012 0.004 -0.003 0.279
C7 C6 #6 H6 37 37 5 0 120.374 -0.197 0.031 -0.004 0.250
H6 C6 #6 C7 5 37 37 0 120.374 -0.197 0.004 -0.001 0.279
C2 C7 #7 C6 37 37 37 0 119.077 -0.900 0.031 0.029 -0.411
C6 C7 #7 C2 37 37 37 0 119.077 -0.900 0.031 0.028 -0.411
C2 C7 #7 C8 37 37 1 0 119.993 -0.426 0.031 -0.010 0.311
C8 C7 #7 C2 1 37 37 0 119.993 -0.426 0.034 -0.017 0.485
C6 C7 #7 C8 37 37 1 0 120.915 0.496 0.031 0.012 0.311
C8 C7 #7 C6 1 37 37 0 120.915 0.496 0.034 0.020 0.485
C7 C8 #8 C9 37 1 1 0 110.258 1.641 0.034 0.036 0.260
C9 C8 #8 C7 1 1 37 0 110.258 1.641 0.023 0.014 0.152
C7 C8 #8 N2 37 1 40 0 109.095 -0.093 0.034 -0.002 0.300
N2 C8 #8 C7 40 1 37 0 109.095 -0.093 0.039 -0.003 0.300
C7 C8 #8 H8 37 1 5 0 107.278 -2.213 0.034 -0.054 0.287
H8 C8 #8 C7 5 1 37 0 107.278 -2.213 0.003 -0.001 0.074
C9 C8 #8 N2 1 1 40 0 110.292 1.614 0.023 0.028 0.300
N2 C8 #8 C9 40 1 1 0 110.292 1.614 0.039 0.048 0.300
C9 C8 #8 H8 1 1 5 0 109.028 -1.521 0.023 -0.020 0.227
H8 C8 #8 C9 5 1 1 0 109.028 -1.521 0.003 -0.001 0.070
N2 C8 #8 H8 40 1 5 0 110.843 0.973 0.039 0.032 0.335
H8 C8 #8 N2 5 1 40 0 110.843 0.973 0.003 0.000 0.023
C8 C9 #9 C10 1 1 3 0 111.165 3.648 0.023 0.044 0.211
C10 C9 #9 C8 3 1 1 0 111.165 3.648 0.004 0.004 0.092
C8 C9 #9 H91 1 1 5 0 111.544 0.995 0.023 0.013 0.227
H91 C9 #9 C8 5 1 1 0 111.544 0.995 0.004 0.001 0.070
C8 C9 #9 H92 1 1 5 0 111.591 1.042 0.023 0.014 0.227
H92 C9 #9 C8 5 1 1 0 111.591 1.042 0.004 0.001 0.070
C10 C9 #9 H91 3 1 5 0 107.623 -0.762 0.004 -0.001 0.157
H91 C9 #9 C10 5 1 3 0 107.623 -0.762 0.004 -0.001 0.115
C10 C9 #9 H92 3 1 5 0 108.050 -0.335 0.004 -0.001 0.157
H92 C9 #9 C10 5 1 3 0 108.050 -0.335 0.004 0.000 0.115
H91 C9 #9 H92 5 1 5 0 106.646 -2.190 0.004 -0.002 0.115
H92 C9 #9 H91 5 1 5 0 106.646 -2.190 0.004 -0.002 0.115
C9 C10 #10 O2 1 3 7 0 126.275 1.865 0.004 0.003 0.154
O2 C10 #10 C9 7 3 1 0 126.275 1.865 -0.003 -0.011 0.856
C9 C10 #10 O3 1 3 6 0 113.416 3.700 0.004 0.014 0.338
O3 C10 #10 C9 6 3 1 0 113.416 3.700 -0.008 -0.052 0.732
O2 C10 #10 O3 7 3 6 0 120.178 -4.247 -0.003 0.017 0.578
O3 C10 #10 O2 6 3 7 0 120.178 -4.247 -0.008 0.041 0.494
C12 C11 #11 C16 37 37 37 0 117.367 -2.610 0.032 0.086 -0.411
C16 C11 #11 C12 37 37 37 0 117.367 -2.610 0.035 0.096 -0.411
C12 C11 #11 N2 37 37 40 0 120.070 -1.563 0.032 -0.054 0.429
N2 C11 #11 C12 40 37 37 0 120.070 -1.563 0.019 -0.068 0.901
C16 C11 #11 N2 37 37 40 0 122.506 0.873 0.035 0.033 0.429
N2 C11 #11 C16 40 37 37 0 122.506 0.873 0.019 0.038 0.901
C11 C12 #12 C13 37 37 37 0 122.856 2.879 0.032 -0.095 -0.411
C13 C12 #12 C11 37 37 37 0 122.856 2.879 0.029 -0.086 -0.411
C11 C12 #12 H12 37 37 5 0 120.101 -0.470 0.032 -0.009 0.250
H12 C12 #12 C11 5 37 37 0 120.101 -0.470 0.005 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 117.017 -3.554 0.029 -0.065 0.250
H12 C12 #12 C13 5 37 37 0 117.017 -3.554 0.005 -0.012 0.279
C12 C13 #13 C14 37 37 63 0 117.590 6.347 0.029 -0.080 -0.173
C14 C13 #13 C12 63 37 37 0 117.590 6.347 0.025 -0.085 -0.215
C12 C13 #13 H13 37 37 5 0 120.992 0.421 0.029 0.008 0.250
H13 C13 #13 C12 5 37 37 0 120.992 0.421 0.001 0.000 0.279
C14 C13 #13 H13 63 37 5 0 121.413 0.175 0.025 0.005 0.434
H13 C13 #13 C14 5 37 63 0 121.413 0.175 0.001 0.000 0.216
C13 C14 #14 C15 37 63 64 0 122.244 -0.637 0.025 0.002 -0.045
C15 C14 #14 C13 64 63 37 0 122.244 -0.637 0.018 -0.014 0.497
C13 C14 #14 S1 37 63 44 0 131.183 -2.747 0.025 -0.051 0.300
S1 C14 #14 C13 44 63 37 0 131.183 -2.747 0.005 -0.017 0.500
C15 C14 #14 S1 64 63 44 0 106.572 -1.908 0.018 -0.036 0.426
S1 C14 #14 C15 44 63 64 0 106.572 -1.908 0.005 -0.014 0.581
C14 C15 #15 C16 63 64 37 0 118.561 0.595 0.018 0.008 0.299
C16 C15 #15 C14 37 64 63 0 118.561 0.595 0.034 0.003 0.059
C14 C15 #15 N3 63 64 66 0 114.900 3.279 0.018 0.025 0.171
N3 C15 #15 C14 66 64 63 0 114.900 3.279 0.022 0.014 0.078
C16 C15 #15 N3 37 64 66 0 126.539 -3.798 0.034 -0.097 0.300
N3 C15 #15 C16 66 64 37 0 126.539 -3.798 0.022 -0.063 0.300
C11 C16 #16 C15 37 37 64 0 121.354 8.787 0.035 -0.179 -0.229
C15 C16 #16 C11 64 37 37 0 121.354 8.787 0.034 -0.171 -0.229
C11 C16 #16 H16 37 37 5 0 121.728 1.157 0.035 0.026 0.250
H16 C16 #16 C11 5 37 37 0 121.728 1.157 0.001 0.001 0.279
C15 C16 #16 H16 64 37 5 0 116.907 -4.539 0.034 -0.141 0.364
H16 C16 #16 C15 5 37 64 0 116.907 -4.539 0.001 -0.002 0.167
C1 N1 #18 N2 3 10 40 0 121.487 7.807 0.010 0.061 0.300
N2 N1 #18 C1 40 10 3 0 121.487 7.807 0.025 0.147 0.300
C1 N1 #18 H10 3 10 28 0 119.505 -0.772 0.010 -0.003 0.137
H10 N1 #18 C1 28 10 3 0 119.505 -0.772 0.001 0.000 0.066
N2 N1 #18 H10 40 10 28 0 117.455 4.455 0.025 0.084 0.300
H10 N1 #18 N2 28 10 40 0 117.455 4.455 0.001 0.001 0.100
C8 N2 #19 C11 1 40 37 0 118.123 10.774 0.039 0.162 0.153
C11 N2 #19 C8 37 40 1 0 118.123 10.774 0.019 0.308 0.590
C8 N2 #19 N1 1 40 10 0 114.896 3.576 0.039 0.105 0.300
N1 N2 #19 C8 10 40 1 0 114.896 3.576 0.025 0.067 0.300
C11 N2 #19 N1 37 40 10 0 115.391 6.705 0.019 0.097 0.300
N1 N2 #19 C11 10 40 37 0 115.391 6.705 0.025 0.126 0.300
C15 N3 #20 N4 64 66 65 0 111.980 4.322 0.022 -0.035 -0.149
N4 N3 #20 C15 65 66 64 0 111.980 4.322 -0.001 -0.005 0.383
N3 N4 #21 S1 66 65 44 0 112.953 2.401 -0.001 -0.002 0.300
S1 N4 #21 N3 44 65 66 0 112.953 2.401 -0.013 -0.041 0.500
C10 O3 #24 H30 3 6 24 0 103.339 -8.609 -0.008 0.036 0.215
H30 O3 #24 C10 24 6 3 0 103.339 -8.609 0.002 -0.002 0.064
C14 S1 #25 N4 63 44 65 0 93.596 -0.541 0.005 -0.006 0.857
N4 S1 #25 C14 65 44 63 0 93.596 -0.541 -0.013 0.018 0.978
TOTAL STRETCH-BEND STRAIN ENERGY = 0.6142
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 O1 #22 37 3 10 7 0.474 0.001 0.116
C2 C1 O1 N1 #18 37 3 7 10 -0.497 0.001 0.116
N1 C1 O1 C2 #2 10 3 7 37 0.500 0.001 0.116
C1 C2 C3 C7 #7 3 37 37 37 0.461 0.000 0.027
C1 C2 C7 C3 #3 3 37 37 37 -0.463 0.000 0.027
C3 C2 C7 C1 #1 37 37 37 3 0.466 0.000 0.027
C2 C3 C4 H3 #26 37 37 37 5 0.130 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 -0.130 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 0.130 0.000 0.015
C3 C4 C5 H4 #27 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 CL1 #17 37 37 37 12 -0.229 0.000 0.035
C4 C5 CL1 C6 #6 37 37 12 37 0.227 0.000 0.035
C6 C5 CL1 C4 #4 37 37 12 37 -0.226 0.000 0.035
C5 C6 C7 H6 #28 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C2 C7 C6 C8 #8 37 37 37 1 1.234 0.001 0.040
C2 C7 C8 C6 #6 37 37 1 37 -1.245 0.001 0.040
C6 C7 C8 C2 #2 37 37 1 37 1.257 0.001 0.040
C9 C10 O2 O3 #24 1 3 7 6 -3.855 0.046 0.141
C9 C10 O3 O2 #23 1 3 6 7 3.386 0.035 0.141
O2 C10 O3 C9 #9 7 3 6 1 -3.595 0.040 0.141
C12 C11 C16 N2 #19 37 37 37 40 2.322 0.005 0.046
C12 C11 N2 C16 #16 37 37 40 37 -2.382 0.006 0.046
C16 C11 N2 C12 #12 37 37 40 37 2.445 0.006 0.046
C11 C12 C13 H12 #32 37 37 37 5 -1.617 0.001 0.015
C11 C12 H12 C13 #13 37 37 5 37 1.570 0.001 0.015
C13 C12 H12 C11 #11 37 37 5 37 -1.524 0.001 0.015
C12 C13 C14 H13 #33 37 37 63 5 -0.647 0.000 0.008
C12 C13 H13 C14 #14 37 37 5 63 0.668 0.000 0.008
C14 C13 H13 C12 #12 63 37 5 37 -0.671 0.000 0.008
C13 C14 C15 S1 #25 37 63 64 44 -0.299 0.000 0.050
C13 C14 S1 C15 #15 37 63 44 64 0.336 0.000 0.050
C15 C14 S1 C13 #13 64 63 44 37 -0.264 0.000 0.050
C14 C15 C16 N3 #20 63 64 37 66 0.000 0.000 0.040
C14 C15 N3 C16 #16 63 64 66 37 0.000 0.000 0.040
C16 C15 N3 C14 #14 37 64 66 63 0.000 0.000 0.040
C11 C16 C15 H16 #34 37 37 64 5 -1.095 0.000 0.012
C11 C16 H16 C15 #15 37 37 5 64 1.100 0.000 0.012
C15 C16 H16 C11 #11 64 37 5 37 -1.049 0.000 0.012
C1 N1 N2 H10 #35 3 10 40 28 -12.647 -0.070 -0.020
C1 N1 H10 N2 #19 3 10 28 40 12.388 -0.067 -0.020
N2 N1 H10 C1 #1 40 10 28 3 -12.146 -0.065 -0.020
C8 N2 C11 N1 #18 1 40 37 10 -34.263 -0.129 -0.005
C8 N2 N1 C11 #11 1 40 10 37 33.189 -0.121 -0.005
C11 N2 N1 C8 #8 37 40 10 1 -33.341 -0.122 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4245
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 37 37 37 0 -179.853 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 3 37 37 5 0 0.297 0.000 0.000 7.000 0.000
C1 C2 #2 C7 #7 C6 3 37 37 37 0 179.679 0.000 0.000 7.000 0.000
C1 C2 #2 C7 #7 C8 3 37 37 1 0 1.103 0.003 0.000 7.000 0.000
C1 N1 #18 N2 #19 C8 3 10 40 1 0 -42.704 0.000 0.000 0.000 0.000
C1 N1 #18 N2 #19 C11 3 10 40 37 0 100.000 0.000 0.000 0.000 0.000
C2 C1 #1 N1 #18 N2 37 3 10 40 2 11.692 0.246 0.000 6.000 0.000
C2 C1 #1 N1 #18 H10 37 3 10 28 2 177.121 0.015 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.220 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000
C2 C7 #7 C6 #6 C5 37 37 37 37 0 0.121 0.000 0.000 7.000 0.000
C2 C7 #7 C6 #6 H6 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000
C2 C7 #7 C8 #8 C9 37 37 1 1 0 92.283 0.448 0.000 0.449 0.000
C2 C7 #7 C8 #8 N2 37 37 1 40 0 -28.980 0.105 0.000 0.000 0.200
C2 C7 #7 C8 #8 H8 37 37 1 5 0 -149.112 0.094 0.000 -0.420 0.391
C3 C2 #2 C1 #1 N1 37 37 3 10 1 -171.132 0.059 0.000 2.500 0.000
C3 C2 #2 C1 #1 O1 37 37 3 7 1 9.423 0.060 0.000 2.256 0.000
C3 C2 #2 C7 #7 C6 37 37 37 37 0 0.216 0.000 0.000 7.000 0.000
C3 C2 #2 C7 #7 C8 37 37 37 1 0 -178.360 0.006 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 CL1 37 37 37 12 0 179.854 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C7 37 37 37 37 0 -0.388 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.290 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.714 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.930 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 1 0 178.683 0.004 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 1 1 0 -86.266 0.447 0.000 0.449 0.000
C6 C7 #7 C8 #8 N2 37 37 1 40 0 152.471 0.087 0.000 0.000 0.200
C6 C7 #7 C8 #8 H8 37 37 1 5 0 32.339 0.051 0.000 -0.420 0.391
C7 C2 #2 C1 #1 N1 37 37 3 10 1 9.400 0.067 0.000 2.500 0.000
C7 C2 #2 C1 #1 O1 37 37 3 7 1 -170.045 0.067 0.000 2.256 0.000
C7 C2 #2 C3 #3 H3 37 37 37 5 0 179.762 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 CL1 37 37 37 12 0 179.973 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 1 1 3 0 173.440 0.009 0.000 0.000 0.300
C7 C8 #8 C9 #9 H91 37 1 1 5 0 53.315 0.012 0.000 0.000 0.389
C7 C8 #8 C9 #9 H92 37 1 1 5 0 -65.858 0.009 0.000 0.000 0.389
C7 C8 #8 N2 #19 C11 37 1 40 37 0 -93.093 0.145 0.000 0.000 0.250
C7 C8 #8 N2 #19 N1 37 1 40 10 0 48.541 0.022 0.000 0.000 0.250
C8 C7 #7 C6 #6 H6 1 37 37 5 0 -1.320 0.004 0.000 7.000 0.000
C8 C9 #9 C10 #10 O2 1 1 3 7 0 127.004 0.567 0.825 0.139 0.325
C8 C9 #9 C10 #10 O3 1 1 3 6 0 -57.197 -0.324 -0.117 -0.333 0.202
C8 N2 #19 C11 #11 C12 1 40 37 37 0 -50.379 2.596 0.000 4.336 0.370
C8 N2 #19 C11 #11 C16 1 40 37 37 0 132.446 2.693 0.000 4.336 0.370
C8 N2 #19 N1 #18 H10 1 40 10 28 0 151.580 0.000 0.000 0.000 0.000
C9 C8 #8 N2 #19 C11 1 1 40 37 0 145.665 0.153 0.000 0.000 0.250
C9 C8 #8 N2 #19 N1 1 1 40 10 0 -72.700 0.027 0.000 0.000 0.250
C9 C10 #10 O3 #24 H30 1 3 6 24 0 -176.235 0.015 -1.166 5.078 -0.545
C10 C9 #9 C8 #8 N2 3 1 1 40 0 -66.013 0.007 0.000 0.000 0.300
C10 C9 #9 C8 #8 H8 3 1 1 5 0 55.913 -0.160 -0.256 0.058 0.000
C11 C12 #12 C13 #13 C14 37 37 37 63 0 0.710 0.001 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 64 63 0 -0.915 0.002 0.000 7.000 0.000
C11 C16 #16 C15 #15 N3 37 37 64 66 0 179.109 0.002 0.000 7.000 0.000
C11 N2 #19 C8 #8 H8 37 40 1 5 0 24.819 0.209 0.000 0.000 0.329
C11 N2 #19 N1 #18 H10 37 40 10 28 0 -65.715 0.000 0.000 0.000 0.000
C12 C11 #11 C16 #16 C15 37 37 37 64 0 1.895 0.008 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.393 0.001 0.000 7.000 0.000
C12 C11 #11 N2 #19 N1 37 37 40 10 0 168.171 0.168 0.000 4.000 0.000
C12 C13 #13 C14 #14 C15 37 37 63 64 0 0.363 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 S1 37 37 63 44 0 179.966 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 -1.809 0.007 0.000 7.000 0.000
C13 C12 #12 C11 #11 N2 37 37 37 40 0 -179.126 0.002 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 63 64 37 0 -0.257 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 N3 37 63 64 66 0 179.721 0.000 0.000 7.000 0.000
C13 C14 #14 S1 #25 N4 37 63 44 65 0 -179.724 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 63 37 37 5 0 -177.476 0.014 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 63 64 37 5 0 -179.687 0.000 0.000 7.000 0.000
C14 C15 #15 N3 #20 N4 63 64 66 65 0 0.041 0.000 0.000 7.000 0.000
C14 S1 #25 N4 #21 N3 63 44 65 66 0 0.104 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 64 63 37 5 0 -178.879 0.003 0.000 7.000 0.000
C15 C14 #14 S1 #25 N4 64 63 44 65 0 -0.074 0.000 0.000 7.000 0.000
C15 C16 #16 C11 #11 N2 64 37 37 40 0 179.142 0.002 0.000 7.000 0.000
C15 N3 #20 N4 #21 S1 64 66 65 44 0 -0.100 0.000 0.000 7.000 0.000
C16 C11 #11 C12 #12 H12 37 37 37 5 0 176.322 0.029 0.000 7.000 0.000
C16 C11 #11 N2 #19 N1 37 37 40 10 0 -9.004 0.098 0.000 4.000 0.000
C16 C15 #15 C14 #14 S1 37 64 63 44 0 -179.945 0.000 0.000 7.000 0.000
C16 C15 #15 N3 #20 N4 37 64 66 65 0 -179.983 0.000 0.000 7.000 0.000
CL1 C5 #5 C4 #4 H4 12 37 37 5 0 -0.118 0.000 0.000 7.000 0.000
CL1 C5 #5 C6 #6 H6 12 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
N1 N2 #19 C8 #8 H8 10 40 1 5 0 166.453 0.030 0.000 0.000 0.250
N2 C8 #8 C9 #9 H91 40 1 1 5 0 173.862 0.008 0.000 0.000 0.300
N2 C8 #8 C9 #9 H92 40 1 1 5 0 54.689 0.006 0.000 0.000 0.300
N2 C11 #11 C12 #12 H12 40 37 37 5 0 -0.995 0.002 0.000 7.000 0.000
N2 C11 #11 C16 #16 H16 40 37 37 5 0 -2.146 0.010 0.000 7.000 0.000
N2 N1 #18 C1 #1 O1 40 10 3 7 0 -168.867 0.224 0.000 6.000 0.000
N3 C15 #15 C14 #14 S1 66 64 63 44 0 0.033 0.000 0.000 7.000 0.000
N3 C15 #15 C16 #16 H16 66 64 37 5 0 0.338 0.000 0.000 7.000 0.000
O1 C1 #1 N1 #18 H10 7 3 10 28 0 -3.438 1.001 1.435 4.975 -0.454
O2 C10 #10 C9 #9 H91 7 3 1 5 0 -110.573 -0.730 0.659 -1.407 0.308
O2 C10 #10 C9 #9 H92 7 3 1 5 0 4.238 0.955 0.659 -1.407 0.308
O2 C10 #10 O3 #24 H30 7 3 6 24 0 -0.152 1.604 1.662 6.152 -0.058
O3 C10 #10 C9 #9 H91 6 3 1 5 0 65.225 -0.508 0.000 -0.624 0.330
O3 C10 #10 C9 #9 H92 6 3 1 5 0 -179.963 0.000 0.000 -0.624 0.330
S1 C14 #14 C13 #13 H13 44 63 37 5 0 0.724 0.001 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.043 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H91 5 1 1 5 0 -64.213 -0.916 0.284 -1.386 0.314
H8 C8 #8 C9 #9 H92 5 1 1 5 0 176.614 -0.002 0.284 -1.386 0.314
H12 C12 #12 C13 #13 H13 5 37 37 5 0 1.770 0.007 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.7714
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
29.535 44.929 95.601 -50.671 -21.500 6.106
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 3.778 -0.042 0.184 -0.227 -5.308 4.095 0.067
C5 #5 C1 #1 4.273 -0.063 0.039 -0.101 7.394 4.095 0.067
C5 #5 C2 #2 2.787 4.068 5.952 -1.885 1.339 4.193 0.068
C6 #6 C1 #1 3.785 -0.044 0.180 -0.224 -5.297 4.095 0.067
C6 #6 C3 #3 2.799 3.907 5.743 -1.836 1.967 4.193 0.068
C7 #7 C4 #4 2.810 3.751 5.539 -1.788 1.874 4.193 0.068
C8 #8 C1 #1 2.906 1.395 2.399 -1.005 23.484 3.961 0.068
C8 #8 C3 #3 3.825 -0.053 0.148 -0.201 -4.942 4.075 0.067
C8 #8 C4 #4 4.330 -0.059 0.030 -0.089 -5.830 4.075 0.067
C8 #8 C5 #5 3.825 -0.053 0.148 -0.201 5.831 4.075 0.067
C9 #9 C1 #1 3.566 -0.017 0.252 -0.269 3.047 3.961 0.068
C9 #9 C2 #2 3.355 0.229 0.700 -0.470 0.385 4.075 0.067
C9 #9 C3 #3 4.567 -0.048 0.015 -0.063 -0.658 4.075 0.067
C9 #9 C5 #5 4.531 -0.050 0.017 -0.066 0.783 4.075 0.067
C9 #9 C6 #6 3.312 0.297 0.808 -0.511 -0.678 4.075 0.067
C10 #10 C2 #2 4.707 -0.043 0.011 -0.054 3.966 4.095 0.067
C10 #10 C6 #6 4.598 -0.048 0.015 -0.063 -7.062 4.095 0.067
C10 #10 C7 #7 3.831 -0.052 0.155 -0.207 -6.068 4.095 0.067
C11 #11 C1 #1 3.321 0.312 0.834 -0.522 4.018 4.095 0.067
C11 #11 C2 #2 3.636 0.050 0.394 -0.343 0.777 4.193 0.068
C11 #11 C6 #6 4.362 -0.064 0.041 -0.105 -1.129 4.193 0.068
C11 #11 C7 #7 3.293 0.547 1.197 -0.650 -1.069 4.193 0.068
C11 #11 C9 #9 3.714 -0.031 0.213 -0.244 0.404 4.075 0.067
C11 #11 C10 #10 3.982 -0.065 0.096 -0.161 5.428 4.095 0.067
C12 #12 C1 #1 4.636 -0.046 0.013 -0.059 -5.781 4.095 0.067
C12 #12 C2 #2 4.721 -0.048 0.014 -0.062 -0.900 4.193 0.068
C12 #12 C6 #6 4.815 -0.044 0.011 -0.055 1.536 4.193 0.068
C12 #12 C7 #7 4.032 -0.064 0.111 -0.175 1.751 4.193 0.068
C12 #12 C8 #8 3.021 1.204 2.128 -0.923 -6.236 4.075 0.067
C12 #12 C9 #9 4.143 -0.066 0.054 -0.119 -0.725 4.075 0.067
C12 #12 C10 #10 4.060 -0.067 0.075 -0.142 -7.987 4.095 0.067
C13 #13 C8 #8 4.369 -0.057 0.027 -0.084 -5.778 4.075 0.067
C14 #14 C11 #11 2.813 3.713 5.489 -1.776 0.348 4.193 0.068
C15 #15 C12 #12 2.791 4.006 5.871 -1.866 -2.987 4.193 0.068
C16 #16 C1 #1 3.476 0.108 0.497 -0.389 -7.682 4.095 0.067
C16 #16 C2 #2 4.013 -0.062 0.118 -0.181 -1.057 4.193 0.068
C16 #16 C7 #7 4.090 -0.066 0.093 -0.160 1.727 4.193 0.068
C16 #16 C8 #8 3.673 -0.019 0.243 -0.262 -5.143 4.075 0.067
C16 #16 C13 #13 2.816 3.676 5.440 -1.765 1.955 4.193 0.068
CL1 #17 C2 #2 4.507 -0.111 0.046 -0.157 -1.112 4.142 0.136
CL1 #17 C3 #3 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136
CL1 #17 C7 #7 4.006 -0.131 0.209 -0.339 1.560 4.142 0.136
N1 #18 C3 #3 3.711 -0.036 0.206 -0.242 4.072 4.055 0.068
N1 #18 C6 #6 4.212 -0.064 0.042 -0.106 4.792 4.055 0.068
N1 #18 C7 #7 2.809 2.681 4.132 -1.451 5.125 4.055 0.068
N1 #18 C9 #9 3.067 0.585 1.265 -0.680 -1.999 3.914 0.070
N1 #18 C10 #10 3.800 -0.066 0.110 -0.176 -23.307 3.938 0.070
N1 #18 C12 #12 3.681 -0.028 0.228 -0.255 4.105 4.055 0.068
N1 #18 C15 #15 4.196 -0.065 0.044 -0.109 -7.286 4.055 0.068
N1 #18 C16 #16 2.786 2.927 4.457 -1.530 5.401 4.055 0.068
N2 #19 C2 #2 2.792 2.860 4.369 -1.509 -3.695 4.055 0.068
N2 #19 C3 #3 4.169 -0.066 0.047 -0.113 5.774 4.055 0.068
N2 #19 C6 #6 3.723 -0.039 0.198 -0.237 4.843 4.055 0.068
N2 #19 C10 #10 2.999 0.883 1.697 -0.814 -26.327 3.938 0.070
N2 #19 C13 #13 3.750 -0.045 0.181 -0.226 4.808 4.055 0.068
N2 #19 C14 #14 4.230 -0.064 0.039 -0.103 -1.518 4.055 0.068
N2 #19 C15 #15 3.770 -0.049 0.170 -0.218 -7.244 4.055 0.068
N3 #20 C11 #11 3.773 -0.057 0.114 -0.171 -1.480 3.955 0.063
N3 #20 C12 #12 4.177 -0.057 0.031 -0.088 2.677 3.955 0.063
N3 #20 C13 #13 3.660 -0.042 0.167 -0.209 2.288 3.955 0.063
N4 #21 C13 #13 3.864 -0.061 0.125 -0.186 2.106 4.055 0.068
N4 #21 C16 #16 3.607 0.000 0.291 -0.291 2.255 4.055 0.068
O1 #22 C3 #3 2.827 1.523 2.524 -1.001 7.402 3.916 0.061
O1 #22 C4 #4 4.219 -0.051 0.023 -0.075 6.650 3.916 0.061
O1 #22 C7 #7 3.615 -0.039 0.166 -0.205 5.559 3.916 0.061
O1 #22 C8 #8 4.120 -0.052 0.019 -0.071 -23.267 3.747 0.067
O1 #22 C11 #11 4.324 -0.047 0.017 -0.064 -4.327 3.916 0.061
O1 #22 C16 #16 4.183 -0.053 0.026 -0.079 6.708 3.916 0.061
O1 #22 N2 #19 3.551 -0.064 0.125 -0.189 19.284 3.717 0.070
O2 #23 C8 #8 3.517 -0.053 0.148 -0.201 -20.402 3.747 0.067
O2 #23 N1 #18 4.201 -0.048 0.014 -0.063 18.257 3.717 0.070
O2 #23 N2 #19 3.667 -0.070 0.083 -0.153 24.908 3.717 0.070
O3 #24 C7 #7 4.252 -0.052 0.023 -0.075 7.199 3.936 0.063
O3 #24 C8 #8 2.887 0.800 1.567 -0.767 -28.256 3.771 0.068
O3 #24 C11 #11 4.132 -0.058 0.033 -0.091 -5.161 3.936 0.063
O3 #24 C12 #12 3.754 -0.057 0.114 -0.171 8.510 3.936 0.063
O3 #24 N2 #19 3.529 -0.060 0.149 -0.209 29.498 3.742 0.071
S1 #25 C11 #11 4.510 -0.122 0.069 -0.191 1.316 4.286 0.134
S1 #25 C12 #12 4.070 -0.118 0.257 -0.375 -1.639 4.286 0.134
S1 #25 C16 #16 3.863 -0.038 0.489 -0.526 -1.725 4.286 0.134
H3 #26 C1 #1 2.705 0.471 0.841 -0.371 7.374 3.633 0.027
H3 #26 C5 #5 3.399 -0.004 0.096 -0.100 1.917 3.793 0.025
H3 #26 C6 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H3 #26 C7 #7 3.423 -0.007 0.089 -0.096 -1.544 3.793 0.025
H3 #26 O1 #22 2.539 0.363 0.744 -0.380 -10.966 3.280 0.036
H4 #27 C2 #2 3.404 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #27 C6 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H4 #27 C7 #7 3.898 -0.024 0.017 -0.041 -1.811 3.793 0.025
H4 #27 CL1 #17 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053
H4 #27 H3 #26 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H6 #28 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H6 #28 C3 #3 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H6 #28 C4 #4 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #28 C8 #8 2.760 0.323 0.636 -0.314 6.815 3.599 0.028
H6 #28 C9 #9 3.382 -0.023 0.061 -0.084 0.885 3.599 0.028
H6 #28 CL1 #17 2.836 0.640 1.242 -0.602 -2.291 3.713 0.053
H8 #29 C1 #1 3.883 -0.024 0.012 -0.035 0.000 3.633 0.027
H8 #29 C2 #2 3.355 0.003 0.113 -0.109 0.000 3.793 0.025
H8 #29 C5 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H8 #29 C6 #6 2.647 0.899 1.401 -0.502 0.000 3.793 0.025
H8 #29 C10 #10 2.701 0.479 0.852 -0.374 0.000 3.633 0.027
H8 #29 C11 #11 2.599 1.089 1.652 -0.563 0.000 3.793 0.025
H8 #29 C12 #12 2.601 1.079 1.639 -0.560 0.000 3.793 0.025
H8 #29 C13 #13 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025
H8 #29 C16 #16 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025
H8 #29 N1 #18 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H8 #29 O3 #24 2.538 0.433 0.839 -0.406 0.000 3.325 0.035
H8 #29 H6 #28 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H91 #30 C2 #2 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025
H91 #30 C6 #6 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H91 #30 C7 #7 2.718 0.670 1.094 -0.424 0.000 3.793 0.025
H91 #30 N2 #19 3.435 -0.028 0.047 -0.075 0.000 3.563 0.030
H91 #30 O2 #23 3.047 -0.026 0.091 -0.117 0.000 3.280 0.036
H91 #30 O3 #24 2.669 0.197 0.491 -0.294 0.000 3.325 0.035
H91 #30 H6 #28 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022
H91 #30 H8 #29 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H92 #31 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027
H92 #31 C2 #2 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H92 #31 C6 #6 3.800 -0.025 0.024 -0.049 0.000 3.793 0.025
H92 #31 C7 #7 2.817 0.434 0.770 -0.337 0.000 3.793 0.025
H92 #31 N1 #18 2.767 0.285 0.591 -0.306 0.000 3.563 0.030
H92 #31 N2 #19 2.709 0.386 0.737 -0.351 0.000 3.563 0.030
H92 #31 O2 #23 2.559 0.322 0.683 -0.361 0.000 3.280 0.036
H92 #31 O3 #24 3.289 -0.035 0.040 -0.076 0.000 3.325 0.035
H92 #31 H8 #29 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H12 #32 C7 #7 4.057 -0.021 0.010 -0.032 -1.740 3.793 0.025
H12 #32 C8 #8 2.830 0.222 0.489 -0.267 8.866 3.599 0.028
H12 #32 C9 #9 3.682 -0.027 0.021 -0.048 0.814 3.599 0.028
H12 #32 C10 #10 3.365 -0.019 0.072 -0.090 9.611 3.633 0.027
H12 #32 C14 #14 3.368 0.001 0.107 -0.106 0.437 3.793 0.025
H12 #32 C15 #15 3.879 -0.024 0.018 -0.042 2.880 3.793 0.025
H12 #32 C16 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H12 #32 N2 #19 2.677 0.452 0.830 -0.378 -6.700 3.563 0.030
H12 #32 O3 #24 2.805 0.068 0.282 -0.214 -11.342 3.325 0.035
H12 #32 H8 #29 2.187 0.425 0.738 -0.313 0.000 2.970 0.022
H13 #33 C11 #11 3.447 -0.010 0.081 -0.092 1.068 3.793 0.025
H13 #33 C15 #15 3.429 -0.008 0.086 -0.095 2.439 3.793 0.025
H13 #33 C16 #16 3.901 -0.024 0.017 -0.041 -1.891 3.793 0.025
H13 #33 S1 #25 3.118 0.303 0.701 -0.399 2.131 3.929 0.044
H13 #33 H12 #32 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H16 #34 C1 #1 2.924 0.147 0.372 -0.225 9.109 3.633 0.027
H16 #34 C2 #2 3.708 -0.024 0.033 -0.057 1.143 3.793 0.025
H16 #34 C12 #12 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025
H16 #34 C13 #13 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025
H16 #34 C14 #14 3.379 -0.001 0.103 -0.104 0.436 3.793 0.025
H16 #34 N1 #18 2.491 1.066 1.666 -0.600 -8.038 3.563 0.030
H16 #34 N2 #19 2.755 0.303 0.617 -0.315 -6.513 3.563 0.030
H16 #34 N3 #20 2.736 0.151 0.410 -0.259 -3.046 3.368 0.034
H16 #34 O1 #22 3.370 -0.035 0.025 -0.061 -8.301 3.280 0.036
H10 #35 C2 #2 3.371 -0.031 0.035 -0.067 2.322 3.403 0.031
H10 #35 C8 #8 3.319 -0.033 0.028 -0.061 14.021 3.276 0.033
H10 #35 C11 #11 2.769 0.137 0.376 -0.239 3.269 3.403 0.031
H10 #35 C16 #16 2.910 0.041 0.214 -0.173 -6.227 3.403 0.031
H10 #35 O1 #22 2.536 -0.018 0.012 -0.030 -20.314 2.443 0.019
H10 #35 H16 #34 2.495 -0.002 0.085 -0.088 7.241 2.792 0.021
H30 #36 C9 #9 3.182 -0.032 0.048 -0.080 2.350 3.276 0.033
H30 #36 O2 #23 2.189 -0.003 0.075 -0.078 -31.700 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SPIRO-BIS(ETHYLENEDITHIA)-SILANE 981051409
New Structure Name/Conformational Index: DANCUQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON O OR S 10
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 3
PI PAIR ON O OR S 11
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI S1 #2 S S2 #3 S C1 #4 CR
C2 #5 CR H11 #6 HC H12 #7 HC H21 #8 HC
H22 #9 HC S1B #10 S S2B #11 S C1B #12 CR
C2B #13 CR H11B #14 HC H12B #15 HC H21B #16 HC
H22B #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 S1 #2 15 S2 #3 15 C1 #4 1
C2 #5 1 H11 #6 5 H12 #7 5 H21 #8 5
H22 #9 5 S1B #10 15 S2B #11 15 C1B #12 1
C2B #13 1 H11B #14 5 H12B #15 5 H21B #16 5
H22B #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000
C2 #5 0.000 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000
H22 #9 0.000 S1B #10 0.000 S2B #11 0.000 C1B #12 0.000
C2B #13 0.000 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000
H22B #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 1.320 S1 #2 -0.560 S2 #3 -0.560 C1 #4 0.230
C2 #5 0.230 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000
H22 #9 0.000 S1B #10 -0.560 S2B #11 -0.560 C1B #12 0.230
C2B #13 0.230 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000
H22B #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -32.45003
Bond Stretching 1.63992
Angle Bending 7.49283
Out-of-Plane Bending 0.00000
Stretch-Bend 0.09204
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.03109
Total Torsion -0.03109
Nonbonded
vdW Repulsion 8.73562
vdW Attraction -6.69588
Net vdW 2.03974
Electrostatic -43.68347
RMS gradient = 1.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 S1 #2 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S2 #3 19 15 0 2.111 2.146 -0.035 0.187 2.022
SI1 #1 S1B #10 19 15 0 2.111 2.146 -0.035 0.186 2.022
SI1 #1 S2B #11 19 15 0 2.111 2.146 -0.035 0.187 2.022
S1 #2 C1 #4 15 1 0 1.830 1.805 0.025 0.127 2.893
S2 #3 C2 #5 15 1 0 1.830 1.805 0.025 0.126 2.893
C1 #4 H11 #6 1 5 0 1.096 1.093 0.003 0.004 4.766
C1 #4 H12 #7 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #4 C1B #12 1 1 0 1.533 1.508 0.025 0.184 4.258
C2 #5 H21 #8 1 5 0 1.096 1.093 0.003 0.004 4.766
C2 #5 H22 #9 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #5 C2B #13 1 1 0 1.533 1.508 0.025 0.184 4.258
S1B #10 C1B #12 15 1 0 1.830 1.805 0.025 0.127 2.893
S2B #11 C2B #13 15 1 0 1.830 1.805 0.025 0.126 2.893
C1B #12 H11B #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C1B #12 H12B #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C2B #13 H21B #16 1 5 0 1.096 1.093 0.003 0.004 4.766
C2B #13 H22B #17 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.6399
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 SI1 #1 S2 15 19 15 0 113.610 108.681 4.929 0.420 0.816
S1 SI1 #1 S1B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816
S1 SI1 #1 S2B 15 19 15 0 113.824 108.681 5.143 0.456 0.816
S2 SI1 #1 S1B 15 19 15 0 113.819 108.681 5.138 0.455 0.816
S2 SI1 #1 S2B 15 19 15 0 101.283 108.681 -7.398 1.030 0.816
S1B SI1 #1 S2B 15 19 15 0 113.605 108.681 4.924 0.419 0.816
SI1 S1 #2 C1 19 15 1 0 96.891 102.069 -5.178 0.613 1.007
SI1 S2 #3 C2 19 15 1 0 96.888 102.069 -5.181 0.614 1.007
S1 C1 #4 H11 15 1 5 0 108.820 109.609 -0.789 0.008 0.576
S1 C1 #4 H12 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
S1 C1 #4 C1B 15 1 1 0 111.399 107.397 4.002 0.254 0.743
H11 C1 #4 H12 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
H11 C1 #4 C1B 5 1 1 0 110.650 110.549 0.101 0.000 0.636
H12 C1 #4 C1B 5 1 1 0 110.012 110.549 -0.537 0.004 0.636
S2 C2 #5 H21 15 1 5 0 108.819 109.609 -0.790 0.008 0.576
S2 C2 #5 H22 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
S2 C2 #5 C2B 15 1 1 0 111.401 107.397 4.004 0.254 0.743
H21 C2 #5 H22 5 1 5 0 107.349 108.836 -1.487 0.025 0.516
H21 C2 #5 C2B 5 1 1 0 110.650 110.549 0.101 0.000 0.636
H22 C2 #5 C2B 5 1 1 0 110.013 110.549 -0.536 0.004 0.636
SI1 S1B #10 C1B 19 15 1 0 96.888 102.069 -5.181 0.614 1.007
SI1 S2B #11 C2B 19 15 1 0 96.886 102.069 -5.183 0.615 1.007
C1 C1B #12 S1B 1 1 15 0 111.399 107.397 4.002 0.254 0.743
C1 C1B #12 H11B 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C1 C1B #12 H12B 1 1 5 0 110.012 110.549 -0.537 0.004 0.636
S1B C1B #12 H11B 15 1 5 0 108.820 109.609 -0.789 0.008 0.576
S1B C1B #12 H12B 15 1 5 0 108.494 109.609 -1.115 0.016 0.576
H11B C1B #12 H12B 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
C2 C2B #13 S2B 1 1 15 0 111.401 107.397 4.004 0.254 0.743
C2 C2B #13 H21B 1 1 5 0 110.650 110.549 0.101 0.000 0.636
C2 C2B #13 H22B 1 1 5 0 110.013 110.549 -0.536 0.004 0.636
S2B C2B #13 H21B 15 1 5 0 108.821 109.609 -0.788 0.008 0.576
S2B C2B #13 H22B 15 1 5 0 108.492 109.609 -1.117 0.016 0.576
H21B C2B #13 H22B 5 1 5 0 107.349 108.836 -1.487 0.025 0.516
TOTAL ANGLE STRAIN ENERGY = 7.4928
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 SI1 #1 S2 15 19 15 0 113.610 4.929 -0.035 -0.107 0.250
S2 SI1 #1 S1 15 19 15 0 113.610 4.929 -0.035 -0.107 0.250
S1 SI1 #1 S1B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1B SI1 #1 S1 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250
S1 SI1 #1 S2B 15 19 15 0 113.824 5.143 -0.035 -0.112 0.250
S2B SI1 #1 S1 15 19 15 0 113.824 5.143 -0.035 -0.112 0.250
S2 SI1 #1 S1B 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250
S1B SI1 #1 S2 15 19 15 0 113.819 5.138 -0.035 -0.111 0.250
S2 SI1 #1 S2B 15 19 15 0 101.283 -7.398 -0.035 0.161 0.250
S2B SI1 #1 S2 15 19 15 0 101.283 -7.398 -0.035 0.161 0.250
S1B SI1 #1 S2B 15 19 15 0 113.605 4.924 -0.035 -0.107 0.250
S2B SI1 #1 S1B 15 19 15 0 113.605 4.924 -0.035 -0.107 0.250
SI1 S1 #2 C1 19 15 1 0 96.891 -5.178 -0.035 0.113 0.250
C1 S1 #2 SI1 1 15 19 0 96.891 -5.178 0.025 -0.082 0.250
SI1 S2 #3 C2 19 15 1 0 96.888 -5.181 -0.035 0.113 0.250
C2 S2 #3 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250
S1 C1 #4 H11 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255
H11 C1 #4 S1 5 1 15 0 108.820 -0.789 0.003 0.000 0.018
S1 C1 #4 H12 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H12 C1 #4 S1 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
S1 C1 #4 C1B 15 1 1 0 111.399 4.002 0.025 0.055 0.217
C1B C1 #4 S1 1 1 15 0 111.399 4.002 0.025 0.035 0.139
H11 C1 #4 H12 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115
H12 C1 #4 H11 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115
H11 C1 #4 C1B 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C1B C1 #4 H11 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H12 C1 #4 C1B 5 1 1 0 110.012 -0.537 0.002 0.000 0.070
C1B C1 #4 H12 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227
S2 C2 #5 H21 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255
H21 C2 #5 S2 5 1 15 0 108.819 -0.790 0.003 0.000 0.018
S2 C2 #5 H22 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H22 C2 #5 S2 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
S2 C2 #5 C2B 15 1 1 0 111.401 4.004 0.025 0.055 0.217
C2B C2 #5 S2 1 1 15 0 111.401 4.004 0.025 0.035 0.139
H21 C2 #5 H22 5 1 5 0 107.349 -1.487 0.003 -0.001 0.115
H22 C2 #5 H21 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115
H21 C2 #5 C2B 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C2B C2 #5 H21 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H22 C2 #5 C2B 5 1 1 0 110.013 -0.536 0.002 0.000 0.070
C2B C2 #5 H22 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227
SI1 S1B #10 C1B 19 15 1 0 96.888 -5.181 -0.035 0.112 0.250
C1B S1B #10 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250
SI1 S2B #11 C2B 19 15 1 0 96.886 -5.183 -0.035 0.113 0.250
C2B S2B #11 SI1 1 15 19 0 96.886 -5.183 0.025 -0.082 0.250
C1 C1B #12 S1B 1 1 15 0 111.399 4.002 0.025 0.035 0.139
S1B C1B #12 C1 15 1 1 0 111.399 4.002 0.025 0.055 0.217
C1 C1B #12 H11B 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H11B C1B #12 C1 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C1 C1B #12 H12B 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227
H12B C1B #12 C1 5 1 1 0 110.012 -0.537 0.002 0.000 0.070
S1B C1B #12 H11B 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255
H11B C1B #12 S1B 5 1 15 0 108.820 -0.789 0.003 0.000 0.018
S1B C1B #12 H12B 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255
H12B C1B #12 S1B 5 1 15 0 108.494 -1.115 0.002 0.000 0.018
H11B C1B #12 H12B 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115
H12B C1B #12 H11B 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115
C2 C2B #13 S2B 1 1 15 0 111.401 4.004 0.025 0.035 0.139
S2B C2B #13 C2 15 1 1 0 111.401 4.004 0.025 0.055 0.217
C2 C2B #13 H21B 1 1 5 0 110.650 0.101 0.025 0.001 0.227
H21B C2B #13 C2 5 1 1 0 110.650 0.101 0.003 0.000 0.070
C2 C2B #13 H22B 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227
H22B C2B #13 C2 5 1 1 0 110.013 -0.536 0.002 0.000 0.070
S2B C2B #13 H21B 15 1 5 0 108.821 -0.788 0.025 -0.013 0.255
H21B C2B #13 S2B 5 1 15 0 108.821 -0.788 0.003 0.000 0.018
S2B C2B #13 H22B 15 1 5 0 108.492 -1.117 0.025 -0.018 0.255
H22B C2B #13 S2B 5 1 15 0 108.492 -1.117 0.002 0.000 0.018
H21B C2B #13 H22B 5 1 5 0 107.349 -1.487 0.003 -0.001 0.115
H22B C2B #13 H21B 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0920
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 S1 #2 C1 #4 H11 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400
SI1 S1 #2 C1 #4 H12 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400
SI1 S1 #2 C1 #4 C1B 19 15 1 1 5 38.528 0.095 0.000 0.000 0.336
SI1 S2 #3 C2 #5 H21 19 15 1 5 0 -83.732 0.136 0.000 0.000 0.400
SI1 S2 #3 C2 #5 H22 19 15 1 5 0 159.769 0.102 0.000 0.000 0.400
SI1 S2 #3 C2 #5 C2B 19 15 1 1 5 38.526 0.095 0.000 0.000 0.336
SI1 S1B #10 C1B #12 C1 19 15 1 1 5 38.528 0.095 0.000 0.000 0.336
SI1 S1B #10 C1B #12 H11B 19 15 1 5 0 -83.730 0.136 0.000 0.000 0.400
SI1 S1B #10 C1B #12 H12B 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400
SI1 S2B #11 C2B #13 C2 19 15 1 1 5 38.531 0.095 0.000 0.000 0.336
SI1 S2B #11 C2B #13 H21B 19 15 1 5 0 -83.728 0.135 0.000 0.000 0.400
SI1 S2B #11 C2B #13 H22B 19 15 1 5 0 159.773 0.102 0.000 0.000 0.400
S1 SI1 #1 S2 #3 C2 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255
S1 SI1 #1 S1B #10 C1B 15 19 15 1 5 -11.621 0.232 0.000 0.000 0.255
S1 SI1 #1 S2B #11 C2B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255
S1 C1 #4 C1B #12 S1B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500
S1 C1 #4 C1B #12 H11B 15 1 1 5 0 66.753 0.264 1.142 -0.644 0.367
S1 C1 #4 C1B #12 H12B 15 1 1 5 0 -174.795 0.004 1.142 -0.644 0.367
S2 SI1 #1 S1 #2 C1 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255
S2 SI1 #1 S1B #10 C1B 15 19 15 1 0 110.688 0.240 0.000 0.000 0.255
S2 SI1 #1 S2B #11 C2B 15 19 15 1 5 -11.625 0.232 0.000 0.000 0.255
S2 C2 #5 C2B #13 S2B 15 1 1 15 5 -54.446 -0.340 0.200 -0.800 1.500
S2 C2 #5 C2B #13 H21B 15 1 1 5 0 66.752 0.264 1.142 -0.644 0.367
S2 C2 #5 C2B #13 H22B 15 1 1 5 0 -174.797 0.004 1.142 -0.644 0.367
C1 S1 #2 SI1 #1 S1B 1 15 19 15 5 -11.621 0.232 0.000 0.000 0.255
C1 S1 #2 SI1 #1 S2B 1 15 19 15 0 110.685 0.240 0.000 0.000 0.255
C2 S2 #3 SI1 #1 S1B 1 15 19 15 0 110.686 0.240 0.000 0.000 0.255
C2 S2 #3 SI1 #1 S2B 1 15 19 15 5 -11.618 0.232 0.000 0.000 0.255
H11 C1 #4 C1B #12 S1B 5 1 1 15 0 66.753 0.264 1.142 -0.644 0.367
H11 C1 #4 C1B #12 H11B 5 1 1 5 0 -172.052 -0.012 0.284 -1.386 0.314
H11 C1 #4 C1B #12 H12B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314
H12 C1 #4 C1B #12 S1B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367
H12 C1 #4 C1B #12 H11B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314
H12 C1 #4 C1B #12 H12B 5 1 1 5 0 64.853 -0.928 0.284 -1.386 0.314
H21 C2 #5 C2B #13 S2B 5 1 1 15 0 66.749 0.264 1.142 -0.644 0.367
H21 C2 #5 C2B #13 H21B 5 1 1 5 0 -172.052 -0.012 0.284 -1.386 0.314
H21 C2 #5 C2B #13 H22B 5 1 1 5 0 -53.601 -0.663 0.284 -1.386 0.314
H22 C2 #5 C2B #13 S2B 5 1 1 15 0 -174.800 0.004 1.142 -0.644 0.367
H22 C2 #5 C2B #13 H21B 5 1 1 5 0 -53.601 -0.663 0.284 -1.386 0.314
H22 C2 #5 C2B #13 H22B 5 1 1 5 0 64.850 -0.928 0.284 -1.386 0.314
S1B SI1 #1 S2B #11 C2B 15 19 15 1 0 -134.077 0.222 0.000 0.000 0.255
S2B SI1 #1 S1B #10 C1B 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255
TOTAL TORSION STRAIN ENERGY = -0.0311
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-41.644 2.040 8.736 -6.696 -43.683 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 S2 #3 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
C2 #5 S1 #2 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
H11 #6 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H12 #7 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H21 #8 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H22 #9 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
S1B #10 C2 #5 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
S1B #10 H11 #6 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
S1B #10 H12 #7 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
S1B #10 H21 #8 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
S2B #11 C1 #4 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
S2B #11 H11 #6 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
S2B #11 H21 #8 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
S2B #11 H22 #9 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
C1B #12 S2 #3 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
C1B #12 S2B #11 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
C2B #13 S1 #2 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128
C2B #13 S1B #10 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128
H11B #14 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033
H11B #14 S1 #2 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
H11B #14 S2 #3 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
H11B #14 H11 #6 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H11B #14 H12 #7 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H12B #15 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H12B #15 S1 #2 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
H12B #15 H11 #6 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H12B #15 H12 #7 2.535 0.030 0.150 -0.121 0.000 2.970 0.022
H21B #16 SI1 #1 3.307 0.356 0.717 -0.360 0.000 4.290 0.033
H21B #16 S1 #2 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044
H21B #16 S2 #3 3.045 0.439 0.904 -0.465 0.000 3.929 0.044
H21B #16 H21 #8 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022
H21B #16 H22 #9 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H22B #17 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033
H22B #17 S2 #3 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044
H22B #17 H21 #8 2.474 0.057 0.199 -0.141 0.000 2.970 0.022
H22B #17 H22 #9 2.535 0.029 0.150 -0.121 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON 981051409
New Structure Name/Conformational Index: DAPSUO03
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NC=C
N2 #5 NC=C C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB
C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB
C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HNCC H10 #27 HNCC H11 #28 HNCC
H12 #29 HNCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 40
N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37
C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37
C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 28 H10 #27 28 H11 #28 28
H12 #29 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
H12 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.318 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.900
N2 #5 -0.900 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150
C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009
C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.100 C11 #16 -0.150
C12 #17 -0.150 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150
H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.400 H10 #27 0.400 H11 #28 0.400
H12 #29 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.72510
Bond Stretching 2.59569
Angle Bending 5.17436
Out-of-Plane Bending 1.52676
Stretch-Bend 0.33542
Bond Torsion
Rotatable Bonds 6.17365
Ring Bonds 1.17761
Total Torsion 7.35127
Nonbonded
vdW Repulsion 62.78969
vdW Attraction -31.52589
Net vdW 31.26380
Electrostatic 17.47781
RMS gradient = 3.26E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.452 1.450 0.002 0.004 10.748
S1 #1 O2 #3 18 32 0 1.452 1.450 0.002 0.003 10.748
S1 #1 C1 #6 18 37 0 1.778 1.770 0.008 0.015 3.281
S1 #1 C7 #12 18 37 0 1.778 1.770 0.008 0.015 3.281
N1 #4 C4 #9 40 37 0 1.398 1.398 0.000 0.000 6.168
N1 #4 H9 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576
N1 #4 H10 #27 40 28 0 1.015 1.018 -0.003 0.004 6.576
N2 #5 C10 #15 40 37 0 1.398 1.398 0.000 0.000 6.168
N2 #5 H11 #28 40 28 0 1.015 1.018 -0.003 0.004 6.576
N2 #5 H12 #29 40 28 0 1.015 1.018 -0.003 0.004 6.576
C1 #6 C2 #7 37 37 0 1.395 1.374 0.021 0.177 5.573
C1 #6 C6 #11 37 37 0 1.396 1.374 0.022 0.187 5.573
C2 #7 C3 #8 37 37 0 1.398 1.374 0.024 0.211 5.573
C2 #7 H1 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
C3 #8 C4 #9 37 37 0 1.399 1.374 0.025 0.237 5.573
C3 #8 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #9 C5 #10 37 37 0 1.399 1.374 0.025 0.236 5.573
C5 #10 C6 #11 37 37 0 1.397 1.374 0.023 0.206 5.573
C5 #10 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #11 H4 #21 37 5 0 1.087 1.084 0.003 0.005 5.306
C7 #12 C8 #13 37 37 0 1.396 1.374 0.022 0.185 5.573
C7 #12 C12 #17 37 37 0 1.395 1.374 0.021 0.178 5.573
C8 #13 C9 #14 37 37 0 1.397 1.374 0.023 0.208 5.573
C8 #13 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #14 C10 #15 37 37 0 1.399 1.374 0.025 0.234 5.573
C9 #14 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #15 C11 #16 37 37 0 1.399 1.374 0.025 0.236 5.573
C11 #16 C12 #17 37 37 0 1.398 1.374 0.024 0.211 5.573
C11 #16 H7 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C12 #17 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
TOTAL BOND STRAIN ENERGY = 2.5957
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 120.319 120.924 -0.605 0.013 1.569
O1 S1 #1 C1 32 18 37 0 107.115 105.280 1.835 0.109 1.497
O1 S1 #1 C7 32 18 37 0 107.779 105.280 2.499 0.201 1.497
O2 S1 #1 C1 32 18 37 0 107.783 105.280 2.503 0.202 1.497
O2 S1 #1 C7 32 18 37 0 107.113 105.280 1.833 0.109 1.497
C1 S1 #1 C7 37 18 37 0 105.893 104.380 1.513 0.057 1.157
C4 N1 #4 H9 37 40 28 0 114.272 110.288 3.984 0.224 0.662
C4 N1 #4 H10 37 40 28 0 114.264 110.288 3.976 0.223 0.662
H9 N1 #4 H10 28 40 28 0 112.410 109.160 3.250 0.127 0.560
C10 N2 #5 H11 37 40 28 0 114.257 110.288 3.969 0.222 0.662
C10 N2 #5 H12 37 40 28 0 114.272 110.288 3.984 0.224 0.662
H11 N2 #5 H12 28 40 28 0 112.408 109.160 3.248 0.127 0.560
S1 C1 #6 C2 18 37 37 0 119.989 113.991 5.998 0.777 1.029
S1 C1 #6 C6 18 37 37 0 119.416 113.991 5.425 0.639 1.029
C2 C1 #6 C6 37 37 37 0 120.550 119.977 0.573 0.005 0.669
C1 C2 #7 C3 37 37 37 0 119.369 119.977 -0.608 0.005 0.669
C1 C2 #7 H1 37 37 5 0 121.095 120.571 0.524 0.003 0.563
C3 C2 #7 H1 37 37 5 0 119.525 120.571 -1.046 0.014 0.563
C2 C3 #8 C4 37 37 37 0 120.848 119.977 0.871 0.011 0.669
C2 C3 #8 H2 37 37 5 0 119.034 120.571 -1.537 0.029 0.563
C4 C3 #8 H2 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
N1 C4 #9 C3 40 37 37 0 120.154 121.633 -1.479 0.051 1.045
N1 C4 #9 C5 40 37 37 0 120.157 121.633 -1.476 0.050 1.045
C3 C4 #9 C5 37 37 37 0 118.797 119.977 -1.180 0.021 0.669
C4 C5 #10 C6 37 37 37 0 120.823 119.977 0.846 0.010 0.669
C4 C5 #10 H3 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C6 C5 #10 H3 37 37 5 0 119.062 120.571 -1.509 0.028 0.563
C1 C6 #11 C5 37 37 37 0 119.394 119.977 -0.583 0.005 0.669
C1 C6 #11 H4 37 37 5 0 120.982 120.571 0.411 0.002 0.563
C5 C6 #11 H4 37 37 5 0 119.612 120.571 -0.959 0.011 0.563
S1 C7 #12 C8 18 37 37 0 119.414 113.991 5.423 0.638 1.029
S1 C7 #12 C12 18 37 37 0 119.990 113.991 5.999 0.778 1.029
C8 C7 #12 C12 37 37 37 0 120.551 119.977 0.574 0.005 0.669
C7 C8 #13 C9 37 37 37 0 119.393 119.977 -0.584 0.005 0.669
C7 C8 #13 H5 37 37 5 0 120.984 120.571 0.413 0.002 0.563
C9 C8 #13 H5 37 37 5 0 119.610 120.571 -0.961 0.011 0.563
C8 C9 #14 C10 37 37 37 0 120.823 119.977 0.846 0.010 0.669
C8 C9 #14 H6 37 37 5 0 119.059 120.571 -1.512 0.029 0.563
C10 C9 #14 H6 37 37 5 0 120.117 120.571 -0.454 0.003 0.563
N2 C10 #15 C9 40 37 37 0 120.153 121.633 -1.480 0.051 1.045
N2 C10 #15 C11 40 37 37 0 120.155 121.633 -1.478 0.051 1.045
C9 C10 #15 C11 37 37 37 0 118.801 119.977 -1.176 0.020 0.669
C10 C11 #16 C12 37 37 37 0 120.847 119.977 0.870 0.011 0.669
C10 C11 #16 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C12 C11 #16 H7 37 37 5 0 119.029 120.571 -1.542 0.030 0.563
C7 C12 #17 C11 37 37 37 0 119.368 119.977 -0.609 0.005 0.669
C7 C12 #17 H8 37 37 5 0 121.098 120.571 0.527 0.003 0.563
C11 C12 #17 H8 37 37 5 0 119.523 120.571 -1.048 0.014 0.563
TOTAL ANGLE STRAIN ENERGY = 5.1744
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 120.319 -0.605 0.002 -0.001 0.404
O2 S1 #1 O1 32 18 32 0 120.319 -0.605 0.002 -0.001 0.404
O1 S1 #1 C1 32 18 37 0 107.115 1.835 0.002 0.003 0.300
C1 S1 #1 O1 37 18 32 0 107.115 1.835 0.008 0.011 0.300
O1 S1 #1 C7 32 18 37 0 107.779 2.499 0.002 0.004 0.300
C7 S1 #1 O1 37 18 32 0 107.779 2.499 0.008 0.015 0.300
O2 S1 #1 C1 32 18 37 0 107.783 2.503 0.002 0.004 0.300
C1 S1 #1 O2 37 18 32 0 107.783 2.503 0.008 0.015 0.300
O2 S1 #1 C7 32 18 37 0 107.113 1.833 0.002 0.003 0.300
C7 S1 #1 O2 37 18 32 0 107.113 1.833 0.008 0.011 0.300
C1 S1 #1 C7 37 18 37 0 105.893 1.513 0.008 0.009 0.300
C7 S1 #1 C1 37 18 37 0 105.893 1.513 0.008 0.009 0.300
C4 N1 #4 H9 37 40 28 0 114.272 3.984 0.000 0.001 0.423
H9 N1 #4 C4 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186
C4 N1 #4 H10 37 40 28 0 114.264 3.976 0.000 0.001 0.423
H10 N1 #4 C4 28 40 37 0 114.264 3.976 -0.003 -0.005 0.186
H9 N1 #4 H10 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094
H10 N1 #4 H9 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094
C10 N2 #5 H11 37 40 28 0 114.257 3.969 0.000 0.001 0.423
H11 N2 #5 C10 28 40 37 0 114.257 3.969 -0.003 -0.005 0.186
C10 N2 #5 H12 37 40 28 0 114.272 3.984 0.000 0.001 0.423
H12 N2 #5 C10 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186
H11 N2 #5 H12 28 40 28 0 112.408 3.248 -0.003 -0.002 0.094
H12 N2 #5 H11 28 40 28 0 112.408 3.248 -0.003 -0.002 0.094
S1 C1 #6 C2 18 37 37 0 119.989 5.998 0.008 0.061 0.500
C2 C1 #6 S1 37 37 18 0 119.989 5.998 0.021 0.097 0.300
S1 C1 #6 C6 18 37 37 0 119.416 5.425 0.008 0.055 0.500
C6 C1 #6 S1 37 37 18 0 119.416 5.425 0.022 0.090 0.300
C2 C1 #6 C6 37 37 37 0 120.550 0.573 0.021 -0.013 -0.411
C6 C1 #6 C2 37 37 37 0 120.550 0.573 0.022 -0.013 -0.411
C1 C2 #7 C3 37 37 37 0 119.369 -0.608 0.021 0.013 -0.411
C3 C2 #7 C1 37 37 37 0 119.369 -0.608 0.024 0.015 -0.411
C1 C2 #7 H1 37 37 5 0 121.095 0.524 0.021 0.007 0.250
H1 C2 #7 C1 5 37 37 0 121.095 0.524 0.004 0.001 0.279
C3 C2 #7 H1 37 37 5 0 119.525 -1.046 0.024 -0.015 0.250
H1 C2 #7 C3 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279
C2 C3 #8 C4 37 37 37 0 120.848 0.871 0.024 -0.021 -0.411
C4 C3 #8 C2 37 37 37 0 120.848 0.871 0.025 -0.022 -0.411
C2 C3 #8 H2 37 37 5 0 119.034 -1.537 0.024 -0.023 0.250
H2 C3 #8 C2 5 37 37 0 119.034 -1.537 0.003 -0.004 0.279
C4 C3 #8 H2 37 37 5 0 120.117 -0.454 0.025 -0.007 0.250
H2 C3 #8 C4 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
N1 C4 #9 C3 40 37 37 0 120.154 -1.479 0.000 -0.001 0.901
C3 C4 #9 N1 37 37 40 0 120.154 -1.479 0.025 -0.040 0.429
N1 C4 #9 C5 40 37 37 0 120.157 -1.476 0.000 -0.001 0.901
C5 C4 #9 N1 37 37 40 0 120.157 -1.476 0.025 -0.040 0.429
C3 C4 #9 C5 37 37 37 0 118.797 -1.180 0.025 0.030 -0.411
C5 C4 #9 C3 37 37 37 0 118.797 -1.180 0.025 0.030 -0.411
C4 C5 #10 C6 37 37 37 0 120.823 0.846 0.025 -0.022 -0.411
C6 C5 #10 C4 37 37 37 0 120.823 0.846 0.023 -0.020 -0.411
C4 C5 #10 H3 37 37 5 0 120.114 -0.457 0.025 -0.007 0.250
H3 C5 #10 C4 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C6 C5 #10 H3 37 37 5 0 119.062 -1.509 0.023 -0.022 0.250
H3 C5 #10 C6 5 37 37 0 119.062 -1.509 0.003 -0.003 0.279
C1 C6 #11 C5 37 37 37 0 119.394 -0.583 0.022 0.013 -0.411
C5 C6 #11 C1 37 37 37 0 119.394 -0.583 0.023 0.014 -0.411
C1 C6 #11 H4 37 37 5 0 120.982 0.411 0.022 0.006 0.250
H4 C6 #11 C1 5 37 37 0 120.982 0.411 0.003 0.001 0.279
C5 C6 #11 H4 37 37 5 0 119.612 -0.959 0.023 -0.014 0.250
H4 C6 #11 C5 5 37 37 0 119.612 -0.959 0.003 -0.002 0.279
S1 C7 #12 C8 18 37 37 0 119.414 5.423 0.008 0.055 0.500
C8 C7 #12 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300
S1 C7 #12 C12 18 37 37 0 119.990 5.999 0.008 0.061 0.500
C12 C7 #12 S1 37 37 18 0 119.990 5.999 0.021 0.097 0.300
C8 C7 #12 C12 37 37 37 0 120.551 0.574 0.022 -0.013 -0.411
C12 C7 #12 C8 37 37 37 0 120.551 0.574 0.021 -0.013 -0.411
C7 C8 #13 C9 37 37 37 0 119.393 -0.584 0.022 0.013 -0.411
C9 C8 #13 C7 37 37 37 0 119.393 -0.584 0.023 0.014 -0.411
C7 C8 #13 H5 37 37 5 0 120.984 0.413 0.022 0.006 0.250
H5 C8 #13 C7 5 37 37 0 120.984 0.413 0.004 0.001 0.279
C9 C8 #13 H5 37 37 5 0 119.610 -0.961 0.023 -0.014 0.250
H5 C8 #13 C9 5 37 37 0 119.610 -0.961 0.004 -0.002 0.279
C8 C9 #14 C10 37 37 37 0 120.823 0.846 0.023 -0.020 -0.411
C10 C9 #14 C8 37 37 37 0 120.823 0.846 0.025 -0.022 -0.411
C8 C9 #14 H6 37 37 5 0 119.059 -1.512 0.023 -0.022 0.250
H6 C9 #14 C8 5 37 37 0 119.059 -1.512 0.003 -0.004 0.279
C10 C9 #14 H6 37 37 5 0 120.117 -0.454 0.025 -0.007 0.250
H6 C9 #14 C10 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279
N2 C10 #15 C9 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901
C9 C10 #15 N2 37 37 40 0 120.153 -1.480 0.025 -0.039 0.429
N2 C10 #15 C11 40 37 37 0 120.155 -1.478 0.000 -0.001 0.901
C11 C10 #15 N2 37 37 40 0 120.155 -1.478 0.025 -0.040 0.429
C9 C10 #15 C11 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411
C11 C10 #15 C9 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411
C10 C11 #16 C12 37 37 37 0 120.847 0.870 0.025 -0.022 -0.411
C12 C11 #16 C10 37 37 37 0 120.847 0.870 0.024 -0.021 -0.411
C10 C11 #16 H7 37 37 5 0 120.123 -0.448 0.025 -0.007 0.250
H7 C11 #16 C10 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
C12 C11 #16 H7 37 37 5 0 119.029 -1.542 0.024 -0.023 0.250
H7 C11 #16 C12 5 37 37 0 119.029 -1.542 0.003 -0.004 0.279
C7 C12 #17 C11 37 37 37 0 119.368 -0.609 0.021 0.014 -0.411
C11 C12 #17 C7 37 37 37 0 119.368 -0.609 0.024 0.015 -0.411
C7 C12 #17 H8 37 37 5 0 121.098 0.527 0.021 0.007 0.250
H8 C12 #17 C7 5 37 37 0 121.098 0.527 0.004 0.001 0.279
C11 C12 #17 H8 37 37 5 0 119.523 -1.048 0.024 -0.015 0.250
H8 C12 #17 C11 5 37 37 0 119.523 -1.048 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3354
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 H9 H10 #27 37 40 28 28 43.104 0.163 0.004
C4 N1 H10 H9 #26 37 40 28 28 -43.100 0.163 0.004
H9 N1 H10 C4 #9 28 40 28 37 42.361 0.157 0.004
C10 N2 H11 H12 #29 37 40 28 28 -43.107 0.163 0.004
C10 N2 H12 H11 #28 37 40 28 28 43.113 0.163 0.004
H11 N2 H12 C10 #15 28 40 28 37 -42.370 0.157 0.004
S1 C1 C2 C6 #11 18 37 37 37 2.122 0.003 0.035
S1 C1 C6 C2 #7 18 37 37 37 -2.110 0.003 0.035
C2 C1 C6 S1 #1 37 37 37 18 2.135 0.003 0.035
C1 C2 C3 H1 #18 37 37 37 5 -1.014 0.000 0.015
C1 C2 H1 C3 #8 37 37 5 37 1.032 0.000 0.015
C3 C2 H1 C1 #6 37 37 5 37 -1.016 0.000 0.015
C2 C3 C4 H2 #19 37 37 37 5 -0.335 0.000 0.015
C2 C3 H2 C4 #9 37 37 5 37 0.329 0.000 0.015
C4 C3 H2 C2 #7 37 37 5 37 -0.332 0.000 0.015
N1 C4 C3 C5 #10 40 37 37 37 -9.441 0.090 0.046
N1 C4 C5 C3 #8 40 37 37 37 9.441 0.090 0.046
C3 C4 C5 N1 #4 37 37 37 40 -9.314 0.087 0.046
C4 C5 C6 H3 #20 37 37 37 5 -0.362 0.000 0.015
C4 C5 H3 C6 #11 37 37 5 37 0.359 0.000 0.015
C6 C5 H3 C4 #9 37 37 5 37 -0.356 0.000 0.015
C1 C6 C5 H4 #21 37 37 37 5 1.129 0.000 0.015
C1 C6 H4 C5 #10 37 37 5 37 -1.147 0.000 0.015
C5 C6 H4 C1 #6 37 37 5 37 1.131 0.000 0.015
S1 C7 C8 C12 #17 18 37 37 37 -2.106 0.003 0.035
S1 C7 C12 C8 #13 18 37 37 37 2.118 0.003 0.035
C8 C7 C12 S1 #1 37 37 37 18 -2.130 0.003 0.035
C7 C8 C9 H5 #22 37 37 37 5 1.132 0.000 0.015
C7 C8 H5 C9 #14 37 37 5 37 -1.151 0.000 0.015
C9 C8 H5 C7 #12 37 37 5 37 1.135 0.000 0.015
C8 C9 C10 H6 #23 37 37 37 5 0.366 0.000 0.015
C8 C9 H6 C10 #15 37 37 5 37 -0.360 0.000 0.015
C10 C9 H6 C8 #13 37 37 5 37 0.363 0.000 0.015
N2 C10 C9 C11 #16 40 37 37 37 9.440 0.090 0.046
N2 C10 C11 C9 #14 40 37 37 37 -9.440 0.090 0.046
C9 C10 C11 N2 #5 37 37 37 40 9.314 0.087 0.046
C10 C11 C12 H7 #24 37 37 37 5 0.328 0.000 0.015
C10 C11 H7 C12 #17 37 37 5 37 -0.326 0.000 0.015
C12 C11 H7 C10 #15 37 37 5 37 0.322 0.000 0.015
C7 C12 C11 H8 #25 37 37 37 5 -1.019 0.000 0.015
C7 C12 H8 C11 #16 37 37 5 37 1.037 0.000 0.015
C11 C12 H8 C7 #12 37 37 5 37 -1.021 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.5268
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #6 C2 #7 C3 18 37 37 37 0 -179.454 0.001 0.000 7.000 0.000
S1 C1 #6 C2 #7 H1 18 37 37 5 0 -0.639 0.001 0.000 7.000 0.000
S1 C1 #6 C6 #11 C5 18 37 37 37 0 179.469 0.001 0.000 7.000 0.000
S1 C1 #6 C6 #11 H4 18 37 37 5 0 0.786 0.001 0.000 7.000 0.000
S1 C7 #12 C8 #13 C9 18 37 37 37 0 179.472 0.001 0.000 7.000 0.000
S1 C7 #12 C8 #13 H5 18 37 37 5 0 0.793 0.001 0.000 7.000 0.000
S1 C7 #12 C12 #17 C11 18 37 37 37 0 -179.454 0.001 0.000 7.000 0.000
S1 C7 #12 C12 #17 H8 18 37 37 5 0 -0.644 0.001 0.000 7.000 0.000
O1 S1 #1 C1 #6 C2 32 18 37 37 0 144.798 -0.724 -0.173 -0.965 -0.610
O1 S1 #1 C1 #6 C6 32 18 37 37 0 -32.765 -0.703 -0.173 -0.965 -0.610
O1 S1 #1 C7 #12 C8 32 18 37 37 0 -163.569 -0.187 -0.173 -0.965 -0.610
O1 S1 #1 C7 #12 C12 32 18 37 37 0 13.999 -0.759 -0.173 -0.965 -0.610
O2 S1 #1 C1 #6 C2 32 18 37 37 0 13.995 -0.759 -0.173 -0.965 -0.610
O2 S1 #1 C1 #6 C6 32 18 37 37 0 -163.568 -0.187 -0.173 -0.965 -0.610
O2 S1 #1 C7 #12 C8 32 18 37 37 0 -32.769 -0.703 -0.173 -0.965 -0.610
O2 S1 #1 C7 #12 C12 32 18 37 37 0 144.799 -0.724 -0.173 -0.965 -0.610
N1 C4 #9 C3 #8 C2 40 37 37 37 0 174.213 0.071 0.000 7.000 0.000
N1 C4 #9 C3 #8 H2 40 37 37 5 0 -5.400 0.062 0.000 7.000 0.000
N1 C4 #9 C5 #10 C6 40 37 37 37 0 -174.211 0.071 0.000 7.000 0.000
N1 C4 #9 C5 #10 H3 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000
N2 C10 #15 C9 #14 C8 40 37 37 37 0 -174.209 0.071 0.000 7.000 0.000
N2 C10 #15 C9 #14 H6 40 37 37 5 0 5.367 0.061 0.000 7.000 0.000
N2 C10 #15 C11 #16 C12 40 37 37 37 0 174.214 0.071 0.000 7.000 0.000
N2 C10 #15 C11 #16 H7 40 37 37 5 0 -5.407 0.062 0.000 7.000 0.000
C1 S1 #1 C7 #12 C8 37 18 37 37 0 82.061 -1.267 0.000 -1.200 -0.300
C1 S1 #1 C7 #12 C12 37 18 37 37 0 -100.371 -1.389 0.000 -1.200 -0.300
C1 C2 #7 C3 #8 C4 37 37 37 37 0 -1.592 0.005 0.000 7.000 0.000
C1 C2 #7 C3 #8 H2 37 37 37 5 0 178.025 0.008 0.000 7.000 0.000
C1 C6 #11 C5 #10 C4 37 37 37 37 0 1.591 0.005 0.000 7.000 0.000
C1 C6 #11 C5 #10 H3 37 37 37 5 0 -177.995 0.009 0.000 7.000 0.000
C2 C1 #6 S1 #1 C7 37 37 18 37 0 -100.375 -1.389 0.000 -1.200 -0.300
C2 C1 #6 C6 #11 C5 37 37 37 37 0 1.920 0.008 0.000 7.000 0.000
C2 C1 #6 C6 #11 H4 37 37 37 5 0 -176.763 0.022 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000
C3 C2 #7 C1 #6 C6 37 37 37 37 0 -1.919 0.008 0.000 7.000 0.000
C3 C4 #9 N1 #4 H9 37 37 40 28 0 161.156 1.046 0.715 2.628 3.355
C3 C4 #9 N1 #4 H10 37 37 40 28 0 29.705 3.017 0.715 2.628 3.355
C3 C4 #9 C5 #10 C6 37 37 37 37 0 -4.999 0.053 0.000 7.000 0.000
C3 C4 #9 C5 #10 H3 37 37 37 5 0 174.582 0.062 0.000 7.000 0.000
C4 C3 #8 C2 #7 H1 37 37 37 5 0 179.574 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000
C5 C4 #9 N1 #4 H9 37 37 40 28 0 -29.780 3.013 0.715 2.628 3.355
C5 C4 #9 N1 #4 H10 37 37 40 28 0 -161.230 1.038 0.715 2.628 3.355
C5 C4 #9 C3 #8 H2 37 37 37 5 0 -174.612 0.062 0.000 7.000 0.000
C6 C1 #6 S1 #1 C7 37 37 18 37 0 82.062 -1.267 0.000 -1.200 -0.300
C6 C1 #6 C2 #7 H1 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000
C7 C8 #13 C9 #14 C10 37 37 37 37 0 1.589 0.005 0.000 7.000 0.000
C7 C8 #13 C9 #14 H6 37 37 37 5 0 -177.992 0.009 0.000 7.000 0.000
C7 C12 #17 C11 #16 C10 37 37 37 37 0 -1.596 0.005 0.000 7.000 0.000
C7 C12 #17 C11 #16 H7 37 37 37 5 0 178.029 0.008 0.000 7.000 0.000
C8 C7 #12 C12 #17 C11 37 37 37 37 0 -1.914 0.008 0.000 7.000 0.000
C8 C7 #12 C12 #17 H8 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000
C8 C9 #14 C10 #15 C11 37 37 37 37 0 -4.997 0.053 0.000 7.000 0.000
C9 C8 #13 C7 #12 C12 37 37 37 37 0 1.917 0.008 0.000 7.000 0.000
C9 C10 #15 N2 #5 H11 37 37 40 28 0 -161.224 1.039 0.715 2.628 3.355
C9 C10 #15 N2 #5 H12 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355
C9 C10 #15 C11 #16 C12 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000
C9 C10 #15 C11 #16 H7 37 37 37 5 0 -174.620 0.062 0.000 7.000 0.000
C10 C9 #14 C8 #13 H5 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000
C10 C11 #16 C12 #17 H8 37 37 37 5 0 179.575 0.000 0.000 7.000 0.000
C11 C10 #15 N2 #5 H11 37 37 40 28 0 29.710 3.016 0.715 2.628 3.355
C11 C10 #15 N2 #5 H12 37 37 40 28 0 161.152 1.046 0.715 2.628 3.355
C11 C10 #15 C9 #14 H6 37 37 37 5 0 174.580 0.062 0.000 7.000 0.000
C12 C7 #12 C8 #13 H5 37 37 37 5 0 -176.762 0.022 0.000 7.000 0.000
H1 C2 #7 C3 #8 H2 5 37 37 5 0 -0.809 0.001 0.000 7.000 0.000
H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000
H5 C8 #13 C9 #14 H6 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000
H7 C11 #16 C12 #17 H8 5 37 37 5 0 -0.800 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 7.3513
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.915 31.264 62.790 -31.526 17.478 6.174
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #6 N1 #4 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068
C2 #7 O1 #2 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064
C2 #7 O2 #3 2.941 1.120 1.995 -0.875 8.118 3.955 0.064
C2 #7 N1 #4 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
C3 #8 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133
C3 #8 O2 #3 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064
C4 #9 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133
C4 #9 C1 #6 2.799 3.897 5.729 -1.833 -0.079 4.193 0.068
C5 #10 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133
C5 #10 O1 #2 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064
C5 #10 C2 #7 2.791 4.006 5.872 -1.866 1.972 4.193 0.068
C6 #11 O1 #2 2.987 0.912 1.704 -0.792 7.994 3.955 0.064
C6 #11 O2 #3 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064
C6 #11 N1 #4 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068
C6 #11 C3 #8 2.791 4.015 5.884 -1.869 1.973 4.193 0.068
C7 #12 N2 #5 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068
C7 #12 C2 #7 3.729 0.000 0.291 -0.291 0.089 4.193 0.068
C7 #12 C5 #10 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068
C7 #12 C6 #11 3.541 0.128 0.536 -0.407 0.094 4.193 0.068
C8 #13 O1 #2 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064
C8 #13 O2 #3 2.987 0.913 1.705 -0.792 7.995 3.955 0.064
C8 #13 N2 #5 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068
C8 #13 C1 #6 3.540 0.128 0.536 -0.408 0.094 4.193 0.068
C8 #13 C2 #7 3.983 -0.060 0.130 -0.190 1.853 4.193 0.068
C8 #13 C6 #11 4.440 -0.061 0.032 -0.093 1.664 4.193 0.068
C9 #14 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133
C9 #14 O2 #3 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064
C9 #14 C1 #6 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068
C10 #15 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133
C10 #15 C7 #12 2.799 3.897 5.730 -1.833 -0.079 4.193 0.068
C11 #16 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133
C11 #16 O1 #2 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064
C11 #16 C8 #13 2.791 4.016 5.884 -1.869 1.973 4.193 0.068
C12 #17 O1 #2 2.941 1.120 1.995 -0.875 8.118 3.955 0.064
C12 #17 O2 #3 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064
C12 #17 N2 #5 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068
C12 #17 C1 #6 3.729 0.000 0.291 -0.291 0.089 4.193 0.068
C12 #17 C2 #7 4.838 -0.043 0.010 -0.053 1.528 4.193 0.068
C12 #17 C6 #11 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068
C12 #17 C9 #14 2.791 4.006 5.872 -1.866 1.972 4.193 0.068
H1 #18 S1 #1 2.910 0.330 0.796 -0.466 16.633 3.643 0.054
H1 #18 O2 #3 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034
H1 #18 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H1 #18 C5 #10 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H1 #18 C6 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H1 #18 C7 #12 3.859 -0.024 0.020 -0.044 -0.115 3.793 0.025
H1 #18 C8 #13 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025
H2 #19 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H2 #19 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H2 #19 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H2 #19 C6 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2 #19 H1 #18 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H3 #20 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030
H3 #20 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H3 #20 C2 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H3 #20 C3 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4 #21 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054
H4 #21 O1 #2 2.660 0.254 0.572 -0.319 -11.947 3.368 0.034
H4 #21 C2 #7 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H4 #21 C3 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H4 #21 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H4 #21 C7 #12 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025
H4 #21 C12 #17 3.602 -0.022 0.047 -0.069 -2.046 3.793 0.025
H4 #21 H3 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H5 #22 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054
H5 #22 O2 #3 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034
H5 #22 C1 #6 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025
H5 #22 C2 #7 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025
H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #22 C11 #16 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H5 #22 C12 #17 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H6 #23 N2 #5 2.662 0.486 0.879 -0.392 -12.397 3.563 0.030
H6 #23 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H6 #23 C11 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #23 C12 #17 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025
H6 #23 H5 #22 2.463 0.064 0.209 -0.146 2.230 2.970 0.022
H7 #24 N2 #5 2.662 0.486 0.878 -0.392 -12.395 3.563 0.030
H7 #24 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025
H7 #24 C8 #13 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H7 #24 C9 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #25 S1 #1 2.910 0.330 0.796 -0.466 16.632 3.643 0.054
H8 #25 O1 #2 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034
H8 #25 C1 #6 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025
H8 #25 C6 #11 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025
H8 #25 C8 #13 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025
H8 #25 C9 #14 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #25 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H8 #25 H7 #24 2.461 0.065 0.211 -0.146 2.232 2.970 0.022
H9 #26 C3 #8 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H9 #26 C5 #10 2.592 0.397 0.762 -0.365 -5.656 3.403 0.031
H9 #26 H3 #20 2.426 0.014 0.119 -0.105 8.046 2.792 0.021
H10 #27 C3 #8 2.591 0.397 0.763 -0.366 -5.657 3.403 0.031
H10 #27 C5 #10 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H10 #27 H2 #19 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
H11 #28 C9 #14 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H11 #28 C11 #16 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031
H11 #28 H7 #24 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
H12 #29 C9 #14 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031
H12 #29 C11 #16 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031
H12 #29 H6 #23 2.426 0.014 0.119 -0.105 8.046 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 981051409
New Structure Name/Conformational Index: DARDEF
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 4
PI PAIR ON O OR S 6
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 13
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR S2 #2 S C3 #3 C=N N4 #4 NC=N
C5 #5 CR S6 #6 S C7 #7 CR C8 #8 CR
N9 #9 N=C C10 #10 CR C11 #11 C5B C12 #12 C5A
N13 #13 NPYL C14 #14 C5A N15 #15 N5B C16 #16 CR
H11 #17 HC H12 #18 HC H5 #19 HC H71 #20 HC
H72 #21 HC H8 #22 HC H101 #23 HC H102 #24 HC
H103 #25 HC H13 #26 HPYL H14 #27 HC H161 #28 HC
H162 #29 HC H163 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 S2 #2 15 C3 #3 3 N4 #4 40
C5 #5 1 S6 #6 15 C7 #7 1 C8 #8 1
N9 #9 9 C10 #10 1 C11 #11 64 C12 #12 63
N13 #13 39 C14 #14 63 N15 #15 66 C16 #16 1
H11 #17 5 H12 #18 5 H5 #19 5 H71 #20 5
H72 #21 5 H8 #22 5 H101 #23 5 H102 #24 5
H103 #25 5 H13 #26 23 H14 #27 5 H161 #28 5
H162 #29 5 H163 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 S6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000
H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000
H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H13 #26 0.000 H14 #27 0.000 H161 #28 0.000
H162 #29 0.000 H163 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.230 S2 #2 -0.371 C3 #3 0.641 N4 #4 -0.788
C5 #5 0.780 S6 #6 -0.460 C7 #7 0.230 C8 #8 0.369
N9 #9 -0.696 C10 #10 0.246 C11 #11 0.046 C12 #12 -0.332
N13 #13 0.033 C14 #14 0.037 N15 #15 -0.565 C16 #16 0.180
H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000
H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H13 #26 0.270 H14 #27 0.150 H161 #28 0.000
H162 #29 0.000 H163 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -16.98387
Bond Stretching 1.80381
Angle Bending 9.80810
Out-of-Plane Bending -0.35021
Stretch-Bend -1.17716
Bond Torsion
Rotatable Bonds -0.21988
Ring Bonds 8.73165
Total Torsion 8.51177
Nonbonded
vdW Repulsion 36.96603
vdW Attraction -26.33236
Net vdW 10.63366
Electrostatic -46.21385
RMS gradient = 3.16E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 S2 #2 1 15 0 1.818 1.805 0.013 0.033 2.893
C1 #1 C8 #8 1 1 0 1.524 1.508 0.016 0.075 4.258
C1 #1 H11 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #1 H12 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
S2 #2 C3 #3 15 3 0 1.767 1.748 0.019 0.084 3.536
C3 #3 N4 #4 3 40 0 1.369 1.370 -0.001 0.000 6.110
C3 #3 N9 #9 3 9 0 1.284 1.290 -0.006 0.025 10.077
N4 #4 C5 #5 40 1 0 1.460 1.446 0.014 0.065 4.922
N4 #4 C8 #8 40 1 0 1.460 1.446 0.014 0.068 4.922
C5 #5 S6 #6 1 15 0 1.854 1.805 0.049 0.448 2.893
C5 #5 C11 #11 1 64 0 1.514 1.469 0.045 0.608 4.518
C5 #5 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
S6 #6 C7 #7 15 1 0 1.814 1.805 0.009 0.018 2.893
C7 #7 C8 #8 1 1 0 1.528 1.508 0.020 0.115 4.258
C7 #7 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #7 H72 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #8 H8 #22 1 5 0 1.098 1.093 0.005 0.007 4.766
N9 #9 C10 #10 9 1 0 1.454 1.458 -0.004 0.006 4.763
C10 #10 H101 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H102 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H103 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 C12 #12 64 63 0 1.387 1.377 0.010 0.050 7.118
C11 #11 N15 #15 64 66 0 1.390 1.369 0.021 0.131 4.456
C12 #12 N13 #13 63 39 0 1.372 1.364 0.008 0.028 6.301
C12 #12 C16 #16 63 1 0 1.480 1.471 0.009 0.026 4.481
N13 #13 C14 #14 39 63 0 1.364 1.364 0.000 0.000 6.301
N13 #13 H13 #26 39 23 0 1.011 1.012 -0.001 0.001 7.112
C14 #14 N15 #15 63 66 0 1.311 1.313 -0.002 0.002 8.326
C14 #14 H14 #27 63 5 0 1.082 1.080 0.002 0.001 5.531
C16 #16 H161 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H162 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H163 #30 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.8038
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 C1 #1 C8 15 1 1 0 105.670 107.397 -1.727 0.049 0.743
S2 C1 #1 H11 15 1 5 0 107.461 109.609 -2.148 0.059 0.576
S2 C1 #1 H12 15 1 5 0 111.633 109.609 2.024 0.051 0.576
C8 C1 #1 H11 1 1 5 0 110.246 110.549 -0.303 0.001 0.636
C8 C1 #1 H12 1 1 5 0 113.079 110.549 2.530 0.088 0.636
H11 C1 #1 H12 5 1 5 0 108.599 108.836 -0.237 0.001 0.516
C1 S2 #2 C3 1 15 3 0 93.061 97.326 -4.265 0.544 1.325
S2 C3 #3 N4 15 3 40 0 110.316 117.388 -7.072 1.226 1.066
S2 C3 #3 N9 15 3 9 0 125.069 119.679 5.390 0.635 1.036
N4 C3 #3 N9 40 3 9 0 124.604 128.078 -3.474 0.229 0.844
C3 N4 #4 C5 3 40 1 0 120.752 118.319 2.433 0.128 1.007
C3 N4 #4 C8 3 40 1 0 116.383 118.319 -1.936 0.084 1.007
C5 N4 #4 C8 1 40 1 0 111.560 113.703 -2.143 0.109 1.064
N4 C5 #5 S6 40 1 15 0 104.893 111.005 -6.112 0.981 1.149
N4 C5 #5 C11 40 1 64 0 115.583 116.376 -0.793 0.014 1.000
N4 C5 #5 H5 40 1 5 0 111.719 109.870 1.849 0.053 0.719
S6 C5 #5 C11 15 1 64 0 109.317 110.703 -1.386 0.045 1.059
S6 C5 #5 H5 15 1 5 0 106.048 109.609 -3.561 0.164 0.576
C11 C5 #5 H5 64 1 5 0 108.785 110.457 -1.672 0.039 0.622
C5 S6 #6 C7 1 15 1 0 94.025 97.335 -3.310 0.406 1.654
S6 C7 #7 C8 15 1 1 0 104.485 107.397 -2.912 0.141 0.743
S6 C7 #7 H71 15 1 5 0 108.267 109.609 -1.342 0.023 0.576
S6 C7 #7 H72 15 1 5 0 111.196 109.609 1.587 0.031 0.576
C8 C7 #7 H71 1 1 5 0 112.384 110.549 1.835 0.046 0.636
C8 C7 #7 H72 1 1 5 0 111.908 110.549 1.359 0.026 0.636
H71 C7 #7 H72 5 1 5 0 108.527 108.836 -0.309 0.001 0.516
C1 C8 #8 N4 1 1 40 0 107.311 108.678 -1.367 0.047 1.130
C1 C8 #8 C7 1 1 1 0 114.193 109.608 4.585 0.380 0.851
C1 C8 #8 H8 1 1 5 0 108.794 110.549 -1.755 0.043 0.636
N4 C8 #8 C7 40 1 1 0 106.589 108.678 -2.089 0.110 1.130
N4 C8 #8 H8 40 1 5 0 110.668 109.870 0.798 0.010 0.719
C7 C8 #8 H8 1 1 5 0 109.255 110.549 -1.294 0.024 0.636
C3 N9 #9 C10 3 9 1 0 119.991 106.409 13.582 3.214 0.878
N9 C10 #10 H101 9 1 5 0 108.734 109.894 -1.160 0.022 0.733
N9 C10 #10 H102 9 1 5 0 111.784 109.894 1.890 0.057 0.733
N9 C10 #10 H103 9 1 5 0 111.862 109.894 1.968 0.061 0.733
H101 C10 #10 H102 5 1 5 0 107.004 108.836 -1.832 0.038 0.516
H101 C10 #10 H103 5 1 5 0 106.977 108.836 -1.859 0.040 0.516
H102 C10 #10 H103 5 1 5 0 110.231 108.836 1.395 0.022 0.516
C5 C11 #11 C12 1 64 63 0 128.705 128.041 0.664 0.007 0.776
C5 C11 #11 N15 1 64 66 0 121.642 120.685 0.957 0.019 0.952
C12 C11 #11 N15 63 64 66 0 109.644 111.621 -1.977 0.090 1.038
C11 C12 #12 N13 64 63 39 0 105.141 107.255 -2.114 0.081 0.813
C11 C12 #12 C16 64 63 1 0 131.727 131.378 0.349 0.002 0.737
N13 C12 #12 C16 39 63 1 0 123.132 121.832 1.300 0.034 0.935
C12 N13 #13 C14 63 39 63 0 107.905 109.599 -1.694 0.073 1.152
C12 N13 #13 H13 63 39 23 0 126.441 127.770 -1.329 0.022 0.551
C14 N13 #13 H13 63 39 23 0 125.652 127.770 -2.118 0.055 0.551
N13 C14 #14 N15 39 63 66 0 111.562 110.865 0.697 0.011 1.012
N13 C14 #14 H14 39 63 5 0 122.504 121.127 1.377 0.025 0.617
N15 C14 #14 H14 66 63 5 0 125.934 125.134 0.800 0.009 0.643
C11 N15 #15 C14 64 66 63 0 105.746 103.779 1.967 0.101 1.206
C12 C16 #16 H161 63 1 5 0 110.367 110.467 -0.100 0.000 0.621
C12 C16 #16 H162 63 1 5 0 111.638 110.467 1.171 0.019 0.621
C12 C16 #16 H163 63 1 5 0 110.368 110.467 -0.099 0.000 0.621
H161 C16 #16 H162 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
H161 C16 #16 H163 5 1 5 0 108.334 108.836 -0.502 0.003 0.516
H162 C16 #16 H163 5 1 5 0 108.014 108.836 -0.822 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 9.8081
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 C1 #1 C8 15 1 1 0 105.670 -1.727 0.013 -0.012 0.217
C8 C1 #1 S2 1 1 15 0 105.670 -1.727 0.016 -0.010 0.139
S2 C1 #1 H11 15 1 5 0 107.461 -2.148 0.013 -0.018 0.255
H11 C1 #1 S2 5 1 15 0 107.461 -2.148 0.002 0.000 0.018
S2 C1 #1 H12 15 1 5 0 111.633 2.024 0.013 0.017 0.255
H12 C1 #1 S2 5 1 15 0 111.633 2.024 0.001 0.000 0.018
C8 C1 #1 H11 1 1 5 0 110.246 -0.303 0.016 -0.003 0.227
H11 C1 #1 C8 5 1 1 0 110.246 -0.303 0.002 0.000 0.070
C8 C1 #1 H12 1 1 5 0 113.079 2.530 0.016 0.023 0.227
H12 C1 #1 C8 5 1 1 0 113.079 2.530 0.001 0.000 0.070
H11 C1 #1 H12 5 1 5 0 108.599 -0.237 0.002 0.000 0.115
H12 C1 #1 H11 5 1 5 0 108.599 -0.237 0.001 0.000 0.115
C1 S2 #2 C3 1 15 3 0 93.061 -4.265 0.013 -0.041 0.300
C3 S2 #2 C1 3 15 1 0 93.061 -4.265 0.019 -0.060 0.300
S2 C3 #3 N4 15 3 40 0 110.316 -7.072 0.019 -0.165 0.500
N4 C3 #3 S2 40 3 15 0 110.316 -7.072 -0.001 0.005 0.300
S2 C3 #3 N9 15 3 9 0 125.069 5.390 0.019 0.126 0.500
N9 C3 #3 S2 9 3 15 0 125.069 5.390 -0.006 -0.024 0.300
N4 C3 #3 N9 40 3 9 0 124.604 -3.474 -0.001 0.002 0.260
N9 C3 #3 N4 9 3 40 0 124.604 -3.474 -0.006 0.035 0.680
C3 N4 #4 C5 3 40 1 0 120.752 2.433 -0.001 -0.002 0.300
C5 N4 #4 C3 1 40 3 0 120.752 2.433 0.014 0.025 0.300
C3 N4 #4 C8 3 40 1 0 116.383 -1.936 -0.001 0.001 0.300
C8 N4 #4 C3 1 40 3 0 116.383 -1.936 0.014 -0.021 0.300
C5 N4 #4 C8 1 40 1 0 111.560 -2.143 0.014 -0.022 0.300
C8 N4 #4 C5 1 40 1 0 111.560 -2.143 0.014 -0.023 0.300
N4 C5 #5 S6 40 1 15 0 104.893 -6.112 0.014 -0.063 0.300
S6 C5 #5 N4 15 1 40 0 104.893 -6.112 0.049 -0.374 0.500
N4 C5 #5 C11 40 1 64 0 115.583 -0.793 0.014 -0.008 0.300
C11 C5 #5 N4 64 1 40 0 115.583 -0.793 0.045 -0.027 0.300
N4 C5 #5 H5 40 1 5 0 111.719 1.849 0.014 0.021 0.335
H5 C5 #5 N4 5 1 40 0 111.719 1.849 0.002 0.000 0.023
S6 C5 #5 C11 15 1 64 0 109.317 -1.386 0.049 -0.085 0.500
C11 C5 #5 S6 64 1 15 0 109.317 -1.386 0.045 -0.047 0.300
S6 C5 #5 H5 15 1 5 0 106.048 -3.561 0.049 -0.111 0.255
H5 C5 #5 S6 5 1 15 0 106.048 -3.561 0.002 0.000 0.018
C11 C5 #5 H5 64 1 5 0 108.785 -1.672 0.045 -0.057 0.300
H5 C5 #5 C11 5 1 64 0 108.785 -1.672 0.002 -0.001 0.100
C5 S6 #6 C7 1 15 1 0 94.025 -3.310 0.049 -0.051 0.125
C7 S6 #6 C5 1 15 1 0 94.025 -3.310 0.009 -0.010 0.125
S6 C7 #7 C8 15 1 1 0 104.485 -2.912 0.009 -0.015 0.217
C8 C7 #7 S6 1 1 15 0 104.485 -2.912 0.020 -0.020 0.139
S6 C7 #7 H71 15 1 5 0 108.267 -1.342 0.009 -0.008 0.255
H71 C7 #7 S6 5 1 15 0 108.267 -1.342 0.002 0.000 0.018
S6 C7 #7 H72 15 1 5 0 111.196 1.587 0.009 0.009 0.255
H72 C7 #7 S6 5 1 15 0 111.196 1.587 0.001 0.000 0.018
C8 C7 #7 H71 1 1 5 0 112.384 1.835 0.020 0.021 0.227
H71 C7 #7 C8 5 1 1 0 112.384 1.835 0.002 0.001 0.070
C8 C7 #7 H72 1 1 5 0 111.908 1.359 0.020 0.015 0.227
H72 C7 #7 C8 5 1 1 0 111.908 1.359 0.001 0.000 0.070
H71 C7 #7 H72 5 1 5 0 108.527 -0.309 0.002 0.000 0.115
H72 C7 #7 H71 5 1 5 0 108.527 -0.309 0.001 0.000 0.115
C1 C8 #8 N4 1 1 40 0 107.311 -1.367 0.016 -0.016 0.300
N4 C8 #8 C1 40 1 1 0 107.311 -1.367 0.014 -0.015 0.300
C1 C8 #8 C7 1 1 1 0 114.193 4.585 0.016 0.038 0.206
C7 C8 #8 C1 1 1 1 0 114.193 4.585 0.020 0.047 0.206
C1 C8 #8 H8 1 1 5 0 108.794 -1.755 0.016 -0.016 0.227
H8 C8 #8 C1 5 1 1 0 108.794 -1.755 0.005 -0.001 0.070
N4 C8 #8 C7 40 1 1 0 106.589 -2.089 0.014 -0.022 0.300
C7 C8 #8 N4 1 1 40 0 106.589 -2.089 0.020 -0.031 0.300
N4 C8 #8 H8 40 1 5 0 110.668 0.798 0.014 0.009 0.335
H8 C8 #8 N4 5 1 40 0 110.668 0.798 0.005 0.000 0.023
C7 C8 #8 H8 1 1 5 0 109.255 -1.294 0.020 -0.015 0.227
H8 C8 #8 C7 5 1 1 0 109.255 -1.294 0.005 -0.001 0.070
C3 N9 #9 C10 3 9 1 0 119.991 13.582 -0.006 -0.116 0.580
C10 N9 #9 C3 1 9 3 0 119.991 13.582 -0.004 -0.045 0.326
N9 C10 #10 H101 9 1 5 0 108.734 -1.160 -0.004 0.005 0.418
H101 C10 #10 N9 5 1 9 0 108.734 -1.160 0.002 0.000 0.040
N9 C10 #10 H102 9 1 5 0 111.784 1.890 -0.004 -0.008 0.418
H102 C10 #10 N9 5 1 9 0 111.784 1.890 0.002 0.000 0.040
N9 C10 #10 H103 9 1 5 0 111.862 1.968 -0.004 -0.008 0.418
H103 C10 #10 N9 5 1 9 0 111.862 1.968 0.002 0.000 0.040
H101 C10 #10 H102 5 1 5 0 107.004 -1.832 0.002 -0.001 0.115
H102 C10 #10 H101 5 1 5 0 107.004 -1.832 0.002 -0.001 0.115
H101 C10 #10 H103 5 1 5 0 106.977 -1.859 0.002 -0.001 0.115
H103 C10 #10 H101 5 1 5 0 106.977 -1.859 0.002 -0.001 0.115
H102 C10 #10 H103 5 1 5 0 110.231 1.395 0.002 0.001 0.115
H103 C10 #10 H102 5 1 5 0 110.231 1.395 0.002 0.001 0.115
C5 C11 #11 C12 1 64 63 0 128.705 0.664 0.045 0.023 0.300
C12 C11 #11 C5 63 64 1 0 128.705 0.664 0.010 0.005 0.300
C5 C11 #11 N15 1 64 66 0 121.642 0.957 0.045 0.033 0.300
N15 C11 #11 C5 66 64 1 0 121.642 0.957 0.021 0.015 0.300
C12 C11 #11 N15 63 64 66 0 109.644 -1.977 0.010 -0.008 0.171
N15 C11 #11 C12 66 64 63 0 109.644 -1.977 0.021 -0.008 0.078
C11 C12 #12 N13 64 63 39 0 105.141 -2.114 0.010 -0.022 0.409
N13 C12 #12 C11 39 63 64 0 105.141 -2.114 0.008 -0.018 0.422
C11 C12 #12 C16 64 63 1 0 131.727 0.349 0.010 0.003 0.300
C16 C12 #12 C11 1 63 64 0 131.727 0.349 0.009 0.002 0.300
N13 C12 #12 C16 39 63 1 0 123.132 1.300 0.008 0.008 0.300
C16 C12 #12 N13 1 63 39 0 123.132 1.300 0.009 0.009 0.300
C12 N13 #13 C14 63 39 63 0 107.905 -1.694 0.008 -0.016 0.469
C14 N13 #13 C12 63 39 63 0 107.905 -1.694 0.000 0.000 0.469
C12 N13 #13 H13 63 39 23 0 126.441 -1.329 0.008 -0.011 0.422
H13 N13 #13 C12 23 39 63 0 126.441 -1.329 -0.001 -0.001 -0.131
C14 N13 #13 H13 63 39 23 0 125.652 -2.118 0.000 0.000 0.422
H13 N13 #13 C14 23 39 63 0 125.652 -2.118 -0.001 -0.001 -0.131
N13 C14 #14 N15 39 63 66 0 111.562 0.697 0.000 0.000 0.436
N15 C14 #14 N13 66 63 39 0 111.562 0.697 -0.002 -0.002 0.525
N13 C14 #14 H14 39 63 5 0 122.504 1.377 0.000 0.000 0.654
H14 C14 #14 N13 5 63 39 0 122.504 1.377 0.002 0.000 0.009
N15 C14 #14 H14 66 63 5 0 125.934 0.800 -0.002 -0.002 0.464
H14 C14 #14 N15 5 63 66 0 125.934 0.800 0.002 0.000 0.110
C11 N15 #15 C14 64 66 63 0 105.746 1.967 0.021 -0.018 -0.173
C14 N15 #15 C11 63 66 64 0 105.746 1.967 -0.002 -0.002 0.213
C12 C16 #16 H161 63 1 5 0 110.367 -0.100 0.009 -0.001 0.300
H161 C16 #16 C12 5 1 63 0 110.367 -0.100 0.002 0.000 0.100
C12 C16 #16 H162 63 1 5 0 111.638 1.171 0.009 0.008 0.300
H162 C16 #16 C12 5 1 63 0 111.638 1.171 0.002 0.000 0.100
C12 C16 #16 H163 63 1 5 0 110.368 -0.099 0.009 -0.001 0.300
H163 C16 #16 C12 5 1 63 0 110.368 -0.099 0.002 0.000 0.100
H161 C16 #16 H162 5 1 5 0 108.010 -0.826 0.002 0.000 0.115
H162 C16 #16 H161 5 1 5 0 108.010 -0.826 0.002 0.000 0.115
H161 C16 #16 H163 5 1 5 0 108.334 -0.502 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 108.334 -0.502 0.002 0.000 0.115
H162 C16 #16 H163 5 1 5 0 108.014 -0.822 0.002 0.000 0.115
H163 C16 #16 H162 5 1 5 0 108.014 -0.822 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.1772
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 C3 N4 N9 #9 15 3 40 9 0.940 0.003 0.130
S2 C3 N9 N4 #4 15 3 9 40 -1.077 0.003 0.130
N4 C3 N9 S2 #2 40 3 9 15 1.071 0.003 0.130
C3 N4 C5 C8 #8 3 40 1 1 -34.676 -0.132 -0.005
C3 N4 C8 C5 #5 3 40 1 1 33.078 -0.120 -0.005
C5 N4 C8 C3 #3 1 40 1 3 -31.717 -0.110 -0.005
C5 C11 C12 N15 #15 1 64 63 66 1.052 0.001 0.040
C5 C11 N15 C12 #12 1 64 66 63 -0.964 0.001 0.040
C12 C11 N15 C5 #5 63 64 66 1 0.872 0.001 0.040
C11 C12 N13 C16 #16 64 63 39 1 -0.271 0.000 0.050
C11 C12 C16 N13 #13 64 63 1 39 0.350 0.000 0.050
N13 C12 C16 C11 #11 39 63 1 64 -0.312 0.000 0.050
C12 N13 C14 H13 #26 63 39 63 23 -0.327 0.000 -0.014
C12 N13 H13 C14 #14 63 39 23 63 0.387 0.000 -0.014
C14 N13 H13 C12 #12 63 39 23 63 -0.383 0.000 -0.014
N13 C14 N15 H14 #27 39 63 66 5 -0.086 0.000 0.068
N13 C14 H14 N15 #15 39 63 5 66 0.095 0.000 0.068
N15 C14 H14 N13 #13 66 63 5 39 -0.099 0.000 0.068
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3502
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 S2 #2 C3 #3 N4 1 15 3 40 5 -5.973 0.015 0.000 1.423 0.000
C1 S2 #2 C3 #3 N9 1 15 3 9 0 175.176 0.010 0.000 1.423 0.000
C1 C8 #8 N4 #4 C3 1 1 40 3 5 25.795 0.181 0.000 0.000 0.297
C1 C8 #8 N4 #4 C5 1 1 40 1 0 169.862 0.017 0.000 0.000 0.250
C1 C8 #8 C7 #7 S6 1 1 1 15 0 -156.971 0.078 -0.714 0.698 0.000
C1 C8 #8 C7 #7 H71 1 1 1 5 0 -39.809 0.374 0.639 -0.630 0.264
C1 C8 #8 C7 #7 H72 1 1 1 5 0 82.605 -0.177 0.639 -0.630 0.264
S2 C1 #1 C8 #8 N4 15 1 1 40 5 -27.430 0.870 0.200 -0.800 1.500
S2 C1 #1 C8 #8 C7 15 1 1 1 0 90.465 0.344 -0.714 0.698 0.000
S2 C1 #1 C8 #8 H8 15 1 1 5 0 -147.205 0.112 1.142 -0.644 0.367
S2 C3 #3 N4 #4 C5 15 3 40 1 0 -151.439 0.891 0.000 3.900 0.000
S2 C3 #3 N4 #4 C8 15 3 40 1 5 -10.865 0.128 0.000 3.600 0.000
S2 C3 #3 N9 #9 C10 15 3 9 1 0 -1.128 0.006 0.000 16.000 0.000
C3 S2 #2 C1 #1 C8 3 15 1 1 5 19.449 0.256 0.000 0.000 0.336
C3 S2 #2 C1 #1 H11 3 15 1 5 0 -98.261 0.284 0.000 0.000 0.400
C3 S2 #2 C1 #1 H12 3 15 1 5 0 142.764 0.274 0.000 0.000 0.400
C3 N4 #4 C5 #5 S6 3 40 1 15 0 110.930 0.236 0.000 0.000 0.250
C3 N4 #4 C5 #5 C11 3 40 1 64 0 -128.618 0.237 0.000 0.000 0.250
C3 N4 #4 C5 #5 H5 3 40 1 5 0 -3.517 0.248 0.000 0.000 0.250
C3 N4 #4 C8 #8 C7 3 40 1 1 0 -96.939 0.169 0.000 0.000 0.250
C3 N4 #4 C8 #8 H8 3 40 1 5 0 144.366 0.161 0.000 0.000 0.250
C3 N9 #9 C10 #10 H101 3 9 1 5 0 -179.134 0.000 0.204 -0.335 -0.352
C3 N9 #9 C10 #10 H102 3 9 1 5 0 62.956 -0.119 0.204 -0.335 -0.352
C3 N9 #9 C10 #10 H103 3 9 1 5 0 -61.210 -0.107 0.204 -0.335 -0.352
N4 C3 #3 N9 #9 C10 40 3 9 1 0 -179.819 0.000 -0.758 18.216 -0.188
N4 C5 #5 S6 #6 C7 40 1 15 1 5 6.083 0.328 0.000 0.000 0.336
N4 C5 #5 C11 #11 C12 40 1 64 63 0 126.524 0.000 0.000 0.000 0.000
N4 C5 #5 C11 #11 N15 40 1 64 66 0 -52.241 0.000 0.000 0.000 0.000
N4 C8 #8 C1 #1 H11 40 1 1 5 0 88.394 0.137 0.000 0.000 0.300
N4 C8 #8 C1 #1 H12 40 1 1 5 0 -149.824 0.151 0.000 0.000 0.300
N4 C8 #8 C7 #7 S6 40 1 1 15 5 -38.664 0.287 0.200 -0.800 1.500
N4 C8 #8 C7 #7 H71 40 1 1 5 0 78.499 0.065 0.000 0.000 0.300
N4 C8 #8 C7 #7 H72 40 1 1 5 0 -159.088 0.081 0.000 0.000 0.300
C5 N4 #4 C3 #3 N9 1 40 3 9 0 27.418 0.827 0.000 3.900 0.000
C5 N4 #4 C8 #8 C7 1 40 1 1 5 47.128 0.032 0.000 0.000 0.297
C5 N4 #4 C8 #8 H8 1 40 1 5 0 -71.567 0.022 0.000 0.000 0.250
C5 S6 #6 C7 #7 C8 1 15 1 1 5 18.387 0.264 0.000 0.000 0.336
C5 S6 #6 C7 #7 H71 1 15 1 5 0 -101.578 0.586 1.143 -0.231 0.447
C5 S6 #6 C7 #7 H72 1 15 1 5 0 139.285 0.382 1.143 -0.231 0.447
C5 C11 #11 C12 #12 N13 1 64 63 39 0 -179.361 0.001 0.000 7.000 0.000
C5 C11 #11 C12 #12 C16 1 64 63 1 0 0.276 0.000 0.000 7.000 0.000
C5 C11 #11 N15 #15 C14 1 64 66 63 0 179.434 0.001 0.000 7.000 0.000
S6 C5 #5 N4 #4 C8 15 1 40 1 5 -31.355 0.138 0.000 0.000 0.297
S6 C5 #5 C11 #11 C12 15 1 64 63 0 -115.457 0.000 0.000 0.000 0.000
S6 C5 #5 C11 #11 N15 15 1 64 66 0 65.778 0.000 0.000 0.000 0.000
S6 C7 #7 C8 #8 H8 15 1 1 5 0 80.952 0.133 1.142 -0.644 0.367
C7 S6 #6 C5 #5 C11 1 15 1 64 0 -118.438 0.399 0.000 0.000 0.400
C7 S6 #6 C5 #5 H5 1 15 1 5 0 124.439 0.532 1.143 -0.231 0.447
C7 C8 #8 C1 #1 H11 1 1 1 5 0 -153.710 0.016 0.639 -0.630 0.264
C7 C8 #8 C1 #1 H12 1 1 1 5 0 -31.928 0.533 0.639 -0.630 0.264
C8 N4 #4 C3 #3 N9 1 40 3 9 0 167.992 0.169 0.000 3.900 0.000
C8 N4 #4 C5 #5 C11 1 40 1 64 0 89.097 0.119 0.000 0.000 0.250
C8 N4 #4 C5 #5 H5 1 40 1 5 0 -145.802 0.152 0.000 0.000 0.250
C11 C12 #12 N13 #13 C14 64 63 39 63 0 0.315 0.000 0.000 4.000 0.000
C11 C12 #12 N13 #13 H13 64 63 39 23 0 179.908 0.000 0.000 4.000 0.000
C11 C12 #12 C16 #16 H161 64 63 1 5 0 -59.351 0.000 0.000 0.000 0.000
C11 C12 #12 C16 #16 H162 64 63 1 5 0 -179.489 0.000 0.000 0.000 0.000
C11 C12 #12 C16 #16 H163 64 63 1 5 0 60.368 0.000 0.000 0.000 0.000
C11 N15 #15 C14 #14 N13 64 66 63 39 0 -0.256 0.000 0.000 7.000 0.000
C11 N15 #15 C14 #14 H14 64 66 63 5 0 179.850 0.000 0.000 7.000 0.000
C12 C11 #11 C5 #5 H5 63 64 1 5 0 -0.075 0.000 0.000 0.000 0.000
C12 C11 #11 N15 #15 C14 63 64 66 63 0 0.458 0.000 0.000 7.000 0.000
C12 N13 #13 C14 #14 N15 63 39 63 66 0 -0.039 0.000 0.000 4.000 0.000
C12 N13 #13 C14 #14 H14 63 39 63 5 0 179.860 0.000 0.000 4.000 0.000
N13 C12 #12 C11 #11 N15 39 63 64 66 0 -0.477 0.000 0.000 7.000 0.000
N13 C12 #12 C16 #16 H161 39 63 1 5 0 120.230 0.000 0.000 0.000 0.000
N13 C12 #12 C16 #16 H162 39 63 1 5 0 0.093 0.000 0.000 0.000 0.000
N13 C12 #12 C16 #16 H163 39 63 1 5 0 -120.050 0.000 0.000 0.000 0.000
C14 N13 #13 C12 #12 C16 63 39 63 1 0 -179.361 0.000 0.000 4.000 0.000
N15 C11 #11 C5 #5 H5 66 64 1 5 0 -178.840 0.000 0.000 0.000 0.000
N15 C11 #11 C12 #12 C16 66 64 63 1 0 179.160 0.002 0.000 7.000 0.000
N15 C14 #14 N13 #13 H13 66 63 39 23 0 -179.636 0.000 0.000 4.000 0.000
C16 C12 #12 N13 #13 H13 1 63 39 23 0 0.232 0.000 0.000 4.000 0.000
H11 C1 #1 C8 #8 H8 5 1 1 5 0 -31.380 0.033 0.284 -1.386 0.314
H12 C1 #1 C8 #8 H8 5 1 1 5 0 90.401 -1.085 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H8 5 1 1 5 0 -161.886 -0.061 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H8 5 1 1 5 0 -39.473 -0.226 0.284 -1.386 0.314
H13 N13 #13 C14 #14 H14 23 39 63 5 0 0.262 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.5118
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-35.800 10.634 36.966 -26.332 -46.214 -0.220
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 C1 #1 3.722 -0.058 0.138 -0.196 11.848 3.938 0.068
C5 #5 S2 #2 3.926 -0.103 0.282 -0.386 -18.128 4.180 0.128
S6 #6 C1 #1 4.038 -0.122 0.199 -0.321 -6.446 4.180 0.128
S6 #6 S2 #2 4.580 -0.248 0.146 -0.394 12.240 4.369 0.268
S6 #6 C3 #3 3.612 0.133 0.821 -0.688 -20.052 4.198 0.129
C7 #7 S2 #2 3.467 0.377 1.241 -0.864 -6.043 4.180 0.128
C7 #7 C3 #3 3.218 0.305 0.827 -0.522 11.236 3.961 0.068
N9 #9 C1 #1 3.869 -0.069 0.069 -0.138 -10.173 3.867 0.069
N9 #9 C5 #5 2.903 1.064 1.950 -0.887 -45.786 3.867 0.069
N9 #9 S6 #6 4.250 -0.121 0.086 -0.208 24.725 4.127 0.126
N9 #9 C7 #7 4.263 -0.054 0.020 -0.073 -12.325 3.867 0.069
N9 #9 C8 #8 3.617 -0.054 0.161 -0.215 -17.450 3.867 0.069
C10 #10 S2 #2 3.032 3.031 5.075 -2.045 -7.376 4.180 0.128
C10 #10 N4 #4 3.670 -0.055 0.157 -0.213 -12.981 3.914 0.070
C10 #10 C5 #5 4.336 -0.053 0.019 -0.072 14.531 3.938 0.068
C11 #11 C1 #1 4.622 -0.045 0.013 -0.058 0.755 4.075 0.067
C11 #11 S2 #2 5.090 -0.072 0.014 -0.086 -1.107 4.286 0.134
C11 #11 C3 #3 3.629 0.006 0.299 -0.294 2.005 4.095 0.067
C11 #11 C7 #7 3.734 -0.036 0.199 -0.235 0.699 4.075 0.067
C11 #11 C8 #8 3.267 0.381 0.939 -0.558 1.280 4.075 0.067
C11 #11 N9 #9 3.979 -0.066 0.074 -0.141 -2.650 4.015 0.066
C12 #12 C3 #3 4.582 -0.049 0.015 -0.064 -15.239 4.095 0.067
C12 #12 N4 #4 3.698 -0.032 0.215 -0.248 17.369 4.055 0.068
C12 #12 S6 #6 3.851 -0.030 0.508 -0.537 9.739 4.286 0.134
C12 #12 C8 #8 4.624 -0.045 0.013 -0.058 -8.696 4.075 0.067
C12 #12 N9 #9 4.594 -0.043 0.011 -0.055 16.503 4.015 0.066
N13 #13 C5 #5 3.678 -0.049 0.178 -0.227 1.730 3.961 0.070
N13 #13 S6 #6 4.720 -0.094 0.029 -0.123 -1.063 4.198 0.133
C14 #14 N4 #4 4.261 -0.062 0.036 -0.098 -2.216 4.055 0.068
C14 #14 C5 #5 3.600 0.011 0.309 -0.298 1.943 4.075 0.067
C14 #14 S6 #6 4.422 -0.129 0.089 -0.218 -1.247 4.286 0.134
C14 #14 C8 #8 4.592 -0.047 0.014 -0.061 0.964 4.075 0.067
N15 #15 C3 #3 4.358 -0.044 0.012 -0.056 -27.297 3.823 0.067
N15 #15 N4 #4 3.079 0.280 0.801 -0.521 35.461 3.767 0.070
N15 #15 S6 #6 3.305 0.547 1.463 -0.916 19.306 4.075 0.118
N15 #15 C7 #7 3.905 -0.065 0.047 -0.112 -10.917 3.795 0.067
N15 #15 C8 #8 3.298 0.044 0.380 -0.336 -20.693 3.795 0.067
C16 #16 N4 #4 4.454 -0.047 0.013 -0.060 -10.460 3.914 0.070
C16 #16 C5 #5 3.320 0.133 0.545 -0.411 10.378 3.938 0.068
C16 #16 S6 #6 4.570 -0.103 0.040 -0.143 -5.952 4.180 0.128
C16 #16 C14 #14 3.633 -0.004 0.277 -0.281 0.444 4.075 0.067
C16 #16 N15 #15 3.726 -0.067 0.085 -0.152 -6.711 3.795 0.067
H11 #17 C3 #3 3.123 0.029 0.176 -0.147 0.000 3.633 0.027
H11 #17 N4 #4 2.895 0.133 0.362 -0.229 0.000 3.563 0.030
H11 #17 C7 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H12 #18 C3 #3 3.516 -0.026 0.042 -0.068 0.000 3.633 0.027
H12 #18 N4 #4 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030
H12 #18 C7 #7 2.688 0.462 0.834 -0.372 0.000 3.599 0.028
H5 #19 S2 #2 4.217 -0.038 0.018 -0.056 0.000 3.929 0.044
H5 #19 C3 #3 2.571 0.862 1.374 -0.512 0.000 3.633 0.027
H5 #19 C7 #7 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028
H5 #19 C8 #8 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028
H5 #19 N9 #9 2.516 0.788 1.304 -0.516 0.000 3.489 0.031
H5 #19 C10 #10 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028
H5 #19 C12 #12 2.735 0.624 1.031 -0.407 0.000 3.793 0.025
H5 #19 N15 #15 3.416 -0.033 0.028 -0.061 0.000 3.368 0.034
H5 #19 C16 #16 2.908 0.140 0.364 -0.224 0.000 3.599 0.028
H71 #20 C1 #1 2.720 0.396 0.740 -0.345 0.000 3.599 0.028
H71 #20 S2 #2 3.174 0.223 0.579 -0.356 0.000 3.929 0.044
H71 #20 C3 #3 3.200 0.007 0.132 -0.125 0.000 3.633 0.027
H71 #20 N4 #4 2.827 0.203 0.469 -0.266 0.000 3.563 0.030
H71 #20 C5 #5 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028
H71 #20 H12 #18 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022
H72 #21 C1 #1 3.026 0.060 0.233 -0.174 0.000 3.599 0.028
H72 #21 S2 #2 4.265 -0.037 0.015 -0.052 0.000 3.929 0.044
H72 #21 N4 #4 3.343 -0.024 0.066 -0.090 0.000 3.563 0.030
H72 #21 C5 #5 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028
H72 #21 H12 #18 2.839 -0.020 0.038 -0.058 0.000 2.970 0.022
H8 #22 S2 #2 3.579 -0.021 0.143 -0.164 0.000 3.929 0.044
H8 #22 C3 #3 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027
H8 #22 C5 #5 2.775 0.299 0.602 -0.303 0.000 3.599 0.028
H8 #22 S6 #6 3.013 0.511 1.008 -0.497 0.000 3.929 0.044
H8 #22 C11 #11 3.107 0.094 0.274 -0.180 0.000 3.793 0.025
H8 #22 C14 #14 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025
H8 #22 N15 #15 2.682 0.215 0.510 -0.294 0.000 3.368 0.034
H8 #22 H11 #17 2.325 0.183 0.394 -0.211 0.000 2.970 0.022
H8 #22 H12 #18 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022
H8 #22 H71 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H8 #22 H72 #21 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H101 #23 S2 #2 4.119 -0.041 0.024 -0.065 0.000 3.929 0.044
H101 #23 C3 #3 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027
H102 #24 S2 #2 2.988 0.575 1.100 -0.525 0.000 3.929 0.044
H102 #24 C3 #3 2.739 0.399 0.741 -0.342 0.000 3.633 0.027
H103 #25 S2 #2 2.981 0.594 1.126 -0.532 0.000 3.929 0.044
H103 #25 C3 #3 2.729 0.419 0.769 -0.350 0.000 3.633 0.027
H13 #26 C11 #11 3.175 -0.023 0.075 -0.098 0.963 3.403 0.031
H13 #26 C16 #16 2.814 0.036 0.214 -0.178 4.227 3.276 0.033
H14 #27 C11 #11 3.209 0.044 0.190 -0.146 0.530 3.793 0.025
H14 #27 C12 #12 3.244 0.032 0.168 -0.136 -3.761 3.793 0.025
H14 #27 H13 #26 2.536 -0.009 0.070 -0.079 3.900 2.792 0.021
H161 #28 C5 #5 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028
H161 #28 C11 #11 2.965 0.212 0.455 -0.242 0.000 3.793 0.025
H161 #28 N13 #13 3.221 0.002 0.126 -0.124 0.000 3.633 0.028
H161 #28 H5 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H162 #29 C11 #11 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025
H162 #29 N13 #13 2.637 0.666 1.117 -0.451 0.000 3.633 0.028
H162 #29 C14 #14 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025
H162 #29 H13 #26 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021
H163 #30 C5 #5 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H163 #30 S6 #6 4.253 -0.037 0.016 -0.053 0.000 3.929 0.044
H163 #30 C11 #11 2.971 0.206 0.446 -0.240 0.000 3.793 0.025
H163 #30 N13 #13 3.220 0.002 0.127 -0.124 0.000 3.633 0.028
H163 #30 H5 #19 2.782 -0.017 0.049 -0.066 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL 981051409
New Structure Name/Conformational Index: DARPOB10
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 -P=C SI1 #2 SI N1 #3 NC=P N2 #4 NC=P
C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 C=P
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 CR C10 #14 CR H11 #15 HC H12 #16 HC
H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC
H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H61 #27 HC H63 #28 HC
H71 #29 HC H72 #30 HC H81 #31 HC H82 #32 HC
H83 #33 HC H91 #34 HC H92 #35 HC H101 #36 HC
H102 #37 HC H103 #38 HC H1 #39 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 75 SI1 #2 19 N1 #3 40 N2 #4 40
C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 3
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 1 C10 #14 1 H11 #15 5 H12 #16 5
H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5
H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H61 #27 5 H63 #28 5
H71 #29 5 H72 #30 5 H81 #31 5 H82 #32 5
H83 #33 5 H91 #34 5 H92 #35 5 H101 #36 5
H102 #37 5 H103 #38 5 H1 #39 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 SI1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000
H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000
H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000
H102 #37 0.000 H103 #38 0.000 H1 #39 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.596 SI1 #2 0.591 N1 #3 -0.788 N2 #4 -0.788
C1 #5 -0.081 C2 #6 -0.081 C3 #7 -0.081 C4 #8 0.347
C5 #9 0.369 C6 #10 0.369 C7 #11 0.369 C8 #12 0.000
C9 #13 0.369 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000
H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000
H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000
H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000
H102 #37 0.000 H103 #38 0.000 H1 #39 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -56.15406
Bond Stretching 2.46210
Angle Bending 7.77614
Out-of-Plane Bending -0.62359
Stretch-Bend -1.70746
Bond Torsion
Rotatable Bonds 22.60892
Ring Bonds 0.00000
Total Torsion 22.60892
Nonbonded
vdW Repulsion 52.96058
vdW Attraction -37.03508
Net vdW 15.92550
Electrostatic -102.59567
RMS gradient = 2.37E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 SI1 #2 75 19 0 2.245 2.226 0.019 0.040 1.600
P1 #1 C4 #8 75 3 0 1.710 1.710 0.000 0.000 4.191
SI1 #2 C1 #5 19 1 0 1.891 1.830 0.061 0.690 2.866
SI1 #2 C2 #6 19 1 0 1.869 1.830 0.039 0.289 2.866
SI1 #2 C3 #7 19 1 0 1.868 1.830 0.038 0.272 2.866
N1 #3 C4 #8 40 3 0 1.379 1.370 0.009 0.036 6.110
N1 #3 C5 #9 40 1 0 1.467 1.446 0.021 0.144 4.922
N1 #3 C6 #10 40 1 0 1.469 1.446 0.023 0.172 4.922
N2 #4 C4 #8 40 3 0 1.387 1.370 0.017 0.125 6.110
N2 #4 C7 #11 40 1 0 1.475 1.446 0.029 0.284 4.922
N2 #4 C9 #13 40 1 0 1.475 1.446 0.029 0.276 4.922
C1 #5 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #5 H13 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H23 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H31 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #7 H32 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #7 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H51 #24 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H52 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 H53 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H63 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #10 H1 #39 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #11 C8 #12 1 1 0 1.521 1.508 0.013 0.051 4.258
C7 #11 H71 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
C7 #11 H72 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #12 H81 #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #12 H82 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #12 H83 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #13 C10 #14 1 1 0 1.521 1.508 0.013 0.051 4.258
C9 #13 H91 #34 1 5 0 1.098 1.093 0.005 0.007 4.766
C9 #13 H92 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #14 H101 #36 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #14 H102 #37 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #14 H103 #38 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.4621
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
SI1 P1 #1 C4 19 75 3 0 104.510 91.970 12.540 3.284 1.044
P1 SI1 #2 C1 75 19 1 0 106.216 111.633 -5.417 0.354 0.530
P1 SI1 #2 C2 75 19 1 0 112.140 111.633 0.507 0.003 0.530
P1 SI1 #2 C3 75 19 1 0 112.256 111.633 0.623 0.004 0.530
C1 SI1 #2 C2 1 19 1 0 107.622 113.339 -5.717 0.459 0.616
C1 SI1 #2 C3 1 19 1 0 107.630 113.339 -5.709 0.458 0.616
C2 SI1 #2 C3 1 19 1 0 110.663 113.339 -2.676 0.098 0.616
C4 N1 #3 C5 3 40 1 0 117.536 118.319 -0.783 0.014 1.007
C4 N1 #3 C6 3 40 1 0 116.841 118.319 -1.478 0.049 1.007
C5 N1 #3 C6 1 40 1 0 111.533 113.703 -2.170 0.111 1.064
C4 N2 #4 C7 3 40 1 0 118.847 118.319 0.528 0.006 1.007
C4 N2 #4 C9 3 40 1 0 118.317 118.319 -0.002 0.000 1.007
C7 N2 #4 C9 1 40 1 0 116.808 113.703 3.105 0.220 1.064
SI1 C1 #5 H11 19 1 5 0 110.705 113.195 -2.490 0.062 0.450
SI1 C1 #5 H12 19 1 5 0 110.166 113.195 -3.029 0.092 0.450
SI1 C1 #5 H13 19 1 5 0 110.709 113.195 -2.486 0.062 0.450
H11 C1 #5 H12 5 1 5 0 108.288 108.836 -0.548 0.003 0.516
H11 C1 #5 H13 5 1 5 0 108.608 108.836 -0.228 0.001 0.516
H12 C1 #5 H13 5 1 5 0 108.288 108.836 -0.548 0.003 0.516
SI1 C2 #6 H21 19 1 5 0 111.632 113.195 -1.563 0.024 0.450
SI1 C2 #6 H22 19 1 5 0 111.141 113.195 -2.054 0.042 0.450
SI1 C2 #6 H23 19 1 5 0 110.339 113.195 -2.856 0.082 0.450
H21 C2 #6 H22 5 1 5 0 108.300 108.836 -0.536 0.003 0.516
H21 C2 #6 H23 5 1 5 0 107.434 108.836 -1.402 0.022 0.516
H22 C2 #6 H23 5 1 5 0 107.840 108.836 -0.996 0.011 0.516
SI1 C3 #7 H31 19 1 5 0 111.596 113.195 -1.599 0.026 0.450
SI1 C3 #7 H32 19 1 5 0 110.345 113.195 -2.850 0.082 0.450
SI1 C3 #7 H33 19 1 5 0 111.229 113.195 -1.966 0.039 0.450
H31 C3 #7 H32 5 1 5 0 107.352 108.836 -1.484 0.025 0.516
H31 C3 #7 H33 5 1 5 0 108.346 108.836 -0.490 0.003 0.516
H32 C3 #7 H33 5 1 5 0 107.813 108.836 -1.023 0.012 0.516
P1 C4 #8 N1 75 3 40 0 125.432 122.163 3.269 0.181 0.790
P1 C4 #8 N2 75 3 40 0 120.238 122.163 -1.925 0.065 0.790
N1 C4 #8 N2 40 3 40 0 114.305 117.002 -2.697 0.186 1.146
N1 C5 #9 H51 40 1 5 0 110.982 109.870 1.112 0.019 0.719
N1 C5 #9 H52 40 1 5 0 110.159 109.870 0.289 0.001 0.719
N1 C5 #9 H53 40 1 5 0 111.172 109.870 1.302 0.026 0.719
H51 C5 #9 H52 5 1 5 0 107.533 108.836 -1.303 0.019 0.516
H51 C5 #9 H53 5 1 5 0 108.507 108.836 -0.329 0.001 0.516
H52 C5 #9 H53 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
N1 C6 #10 H61 40 1 5 0 110.615 109.870 0.745 0.009 0.719
N1 C6 #10 H63 40 1 5 0 110.251 109.870 0.381 0.002 0.719
N1 C6 #10 H1 40 1 5 0 111.317 109.870 1.447 0.033 0.719
H61 C6 #10 H63 5 1 5 0 107.396 108.836 -1.440 0.024 0.516
H61 C6 #10 H1 5 1 5 0 108.682 108.836 -0.154 0.000 0.516
H63 C6 #10 H1 5 1 5 0 108.466 108.836 -0.370 0.002 0.516
N2 C7 #11 C8 40 1 1 0 114.155 108.678 5.477 0.715 1.130
N2 C7 #11 H71 40 1 5 0 109.164 109.870 -0.706 0.008 0.719
N2 C7 #11 H72 40 1 5 0 109.915 109.870 0.045 0.000 0.719
C8 C7 #11 H71 1 1 5 0 109.475 110.549 -1.074 0.016 0.636
C8 C7 #11 H72 1 1 5 0 108.194 110.549 -2.355 0.079 0.636
H71 C7 #11 H72 5 1 5 0 105.586 108.836 -3.250 0.122 0.516
C7 C8 #12 H81 1 1 5 0 111.744 110.549 1.195 0.020 0.636
C7 C8 #12 H82 1 1 5 0 109.823 110.549 -0.726 0.007 0.636
C7 C8 #12 H83 1 1 5 0 111.874 110.549 1.325 0.024 0.636
H81 C8 #12 H82 5 1 5 0 107.296 108.836 -1.540 0.027 0.516
H81 C8 #12 H83 5 1 5 0 108.153 108.836 -0.683 0.005 0.516
H82 C8 #12 H83 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
N2 C9 #13 C10 40 1 1 0 111.672 108.678 2.994 0.217 1.130
N2 C9 #13 H91 40 1 5 0 109.429 109.870 -0.441 0.003 0.719
N2 C9 #13 H92 40 1 5 0 111.200 109.870 1.330 0.028 0.719
C10 C9 #13 H91 1 1 5 0 107.271 110.549 -3.278 0.153 0.636
C10 C9 #13 H92 1 1 5 0 110.476 110.549 -0.073 0.000 0.636
H91 C9 #13 H92 5 1 5 0 106.580 108.836 -2.256 0.059 0.516
C9 C10 #14 H101 1 1 5 0 111.643 110.549 1.094 0.017 0.636
C9 C10 #14 H102 1 1 5 0 110.127 110.549 -0.422 0.002 0.636
C9 C10 #14 H103 1 1 5 0 111.092 110.549 0.543 0.004 0.636
H101 C10 #14 H102 5 1 5 0 107.559 108.836 -1.277 0.019 0.516
H101 C10 #14 H103 5 1 5 0 108.064 108.836 -0.772 0.007 0.516
H102 C10 #14 H103 5 1 5 0 108.219 108.836 -0.617 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7761
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
SI1 P1 #1 C4 19 75 3 0 104.510 12.540 0.019 0.150 0.250
C4 P1 #1 SI1 3 75 19 0 104.510 12.540 0.000 0.001 0.250
P1 SI1 #2 C1 75 19 1 0 106.216 -5.417 0.019 -0.065 0.250
C1 SI1 #2 P1 1 19 75 0 106.216 -5.417 0.061 -0.209 0.250
P1 SI1 #2 C2 75 19 1 0 112.140 0.507 0.019 0.006 0.250
C2 SI1 #2 P1 1 19 75 0 112.140 0.507 0.039 0.012 0.250
P1 SI1 #2 C3 75 19 1 0 112.256 0.623 0.019 0.007 0.250
C3 SI1 #2 P1 1 19 75 0 112.256 0.623 0.038 0.015 0.250
C1 SI1 #2 C2 1 19 1 0 107.622 -5.717 0.061 -0.265 0.300
C2 SI1 #2 C1 1 19 1 0 107.622 -5.717 0.039 -0.168 0.300
C1 SI1 #2 C3 1 19 1 0 107.630 -5.709 0.061 -0.264 0.300
C3 SI1 #2 C1 1 19 1 0 107.630 -5.709 0.038 -0.162 0.300
C2 SI1 #2 C3 1 19 1 0 110.663 -2.676 0.039 -0.078 0.300
C3 SI1 #2 C2 1 19 1 0 110.663 -2.676 0.038 -0.076 0.300
C4 N1 #3 C5 3 40 1 0 117.536 -0.783 0.009 -0.005 0.300
C5 N1 #3 C4 1 40 3 0 117.536 -0.783 0.021 -0.012 0.300
C4 N1 #3 C6 3 40 1 0 116.841 -1.478 0.009 -0.010 0.300
C6 N1 #3 C4 1 40 3 0 116.841 -1.478 0.023 -0.025 0.300
C5 N1 #3 C6 1 40 1 0 111.533 -2.170 0.021 -0.034 0.300
C6 N1 #3 C5 1 40 1 0 111.533 -2.170 0.023 -0.037 0.300
C4 N2 #4 C7 3 40 1 0 118.847 0.528 0.017 0.007 0.300
C7 N2 #4 C4 1 40 3 0 118.847 0.528 0.029 0.012 0.300
C4 N2 #4 C9 3 40 1 0 118.317 -0.002 0.017 0.000 0.300
C9 N2 #4 C4 1 40 3 0 118.317 -0.002 0.029 0.000 0.300
C7 N2 #4 C9 1 40 1 0 116.808 3.105 0.029 0.068 0.300
C9 N2 #4 C7 1 40 1 0 116.808 3.105 0.029 0.067 0.300
SI1 C1 #5 H11 19 1 5 0 110.705 -2.490 0.061 -0.134 0.350
H11 C1 #5 SI1 5 1 19 0 110.705 -2.490 0.001 0.000 0.050
SI1 C1 #5 H12 19 1 5 0 110.166 -3.029 0.061 -0.164 0.350
H12 C1 #5 SI1 5 1 19 0 110.166 -3.029 0.001 0.000 0.050
SI1 C1 #5 H13 19 1 5 0 110.709 -2.486 0.061 -0.134 0.350
H13 C1 #5 SI1 5 1 19 0 110.709 -2.486 0.001 0.000 0.050
H11 C1 #5 H12 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
H12 C1 #5 H11 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
H11 C1 #5 H13 5 1 5 0 108.608 -0.228 0.001 0.000 0.115
H13 C1 #5 H11 5 1 5 0 108.608 -0.228 0.001 0.000 0.115
H12 C1 #5 H13 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
H13 C1 #5 H12 5 1 5 0 108.288 -0.548 0.001 0.000 0.115
SI1 C2 #6 H21 19 1 5 0 111.632 -1.563 0.039 -0.054 0.350
H21 C2 #6 SI1 5 1 19 0 111.632 -1.563 0.000 0.000 0.050
SI1 C2 #6 H22 19 1 5 0 111.141 -2.054 0.039 -0.070 0.350
H22 C2 #6 SI1 5 1 19 0 111.141 -2.054 0.001 0.000 0.050
SI1 C2 #6 H23 19 1 5 0 110.339 -2.856 0.039 -0.098 0.350
H23 C2 #6 SI1 5 1 19 0 110.339 -2.856 0.002 -0.001 0.050
H21 C2 #6 H22 5 1 5 0 108.300 -0.536 0.000 0.000 0.115
H22 C2 #6 H21 5 1 5 0 108.300 -0.536 0.001 0.000 0.115
H21 C2 #6 H23 5 1 5 0 107.434 -1.402 0.000 0.000 0.115
H23 C2 #6 H21 5 1 5 0 107.434 -1.402 0.002 -0.001 0.115
H22 C2 #6 H23 5 1 5 0 107.840 -0.996 0.001 0.000 0.115
H23 C2 #6 H22 5 1 5 0 107.840 -0.996 0.002 0.000 0.115
SI1 C3 #7 H31 19 1 5 0 111.596 -1.599 0.038 -0.053 0.350
H31 C3 #7 SI1 5 1 19 0 111.596 -1.599 -0.001 0.000 0.050
SI1 C3 #7 H32 19 1 5 0 110.345 -2.850 0.038 -0.094 0.350
H32 C3 #7 SI1 5 1 19 0 110.345 -2.850 0.002 -0.001 0.050
SI1 C3 #7 H33 19 1 5 0 111.229 -1.966 0.038 -0.065 0.350
H33 C3 #7 SI1 5 1 19 0 111.229 -1.966 0.001 0.000 0.050
H31 C3 #7 H32 5 1 5 0 107.352 -1.484 -0.001 0.000 0.115
H32 C3 #7 H31 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115
H31 C3 #7 H33 5 1 5 0 108.346 -0.490 -0.001 0.000 0.115
H33 C3 #7 H31 5 1 5 0 108.346 -0.490 0.001 0.000 0.115
H32 C3 #7 H33 5 1 5 0 107.813 -1.023 0.002 0.000 0.115
H33 C3 #7 H32 5 1 5 0 107.813 -1.023 0.001 0.000 0.115
P1 C4 #8 N1 75 3 40 0 125.432 3.269 0.000 0.001 0.500
N1 C4 #8 P1 40 3 75 0 125.432 3.269 0.009 0.022 0.300
P1 C4 #8 N2 75 3 40 0 120.238 -1.925 0.000 0.000 0.500
N2 C4 #8 P1 40 3 75 0 120.238 -1.925 0.017 -0.025 0.300
N1 C4 #8 N2 40 3 40 0 114.305 -2.697 0.009 -0.030 0.482
N2 C4 #8 N1 40 3 40 0 114.305 -2.697 0.017 -0.056 0.482
N1 C5 #9 H51 40 1 5 0 110.982 1.112 0.021 0.019 0.335
H51 C5 #9 N1 5 1 40 0 110.982 1.112 0.002 0.000 0.023
N1 C5 #9 H52 40 1 5 0 110.159 0.289 0.021 0.005 0.335
H52 C5 #9 N1 5 1 40 0 110.159 0.289 0.002 0.000 0.023
N1 C5 #9 H53 40 1 5 0 111.172 1.302 0.021 0.023 0.335
H53 C5 #9 N1 5 1 40 0 111.172 1.302 0.002 0.000 0.023
H51 C5 #9 H52 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H51 C5 #9 H53 5 1 5 0 108.507 -0.329 0.002 0.000 0.115
H53 C5 #9 H51 5 1 5 0 108.507 -0.329 0.002 0.000 0.115
H52 C5 #9 H53 5 1 5 0 108.372 -0.464 0.002 0.000 0.115
H53 C5 #9 H52 5 1 5 0 108.372 -0.464 0.002 0.000 0.115
N1 C6 #10 H61 40 1 5 0 110.615 0.745 0.023 0.014 0.335
H61 C6 #10 N1 5 1 40 0 110.615 0.745 0.002 0.000 0.023
N1 C6 #10 H63 40 1 5 0 110.251 0.381 0.023 0.007 0.335
H63 C6 #10 N1 5 1 40 0 110.251 0.381 0.002 0.000 0.023
N1 C6 #10 H1 40 1 5 0 111.317 1.447 0.023 0.027 0.335
H1 C6 #10 N1 5 1 40 0 111.317 1.447 0.002 0.000 0.023
H61 C6 #10 H63 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115
H63 C6 #10 H61 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115
H61 C6 #10 H1 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H1 C6 #10 H61 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
H63 C6 #10 H1 5 1 5 0 108.466 -0.370 0.002 0.000 0.115
H1 C6 #10 H63 5 1 5 0 108.466 -0.370 0.002 0.000 0.115
N2 C7 #11 C8 40 1 1 0 114.155 5.477 0.029 0.120 0.300
C8 C7 #11 N2 1 1 40 0 114.155 5.477 0.013 0.054 0.300
N2 C7 #11 H71 40 1 5 0 109.164 -0.706 0.029 -0.017 0.335
H71 C7 #11 N2 5 1 40 0 109.164 -0.706 0.003 0.000 0.023
N2 C7 #11 H72 40 1 5 0 109.915 0.045 0.029 0.001 0.335
H72 C7 #11 N2 5 1 40 0 109.915 0.045 0.003 0.000 0.023
C8 C7 #11 H71 1 1 5 0 109.475 -1.074 0.013 -0.008 0.227
H71 C7 #11 C8 5 1 1 0 109.475 -1.074 0.003 0.000 0.070
C8 C7 #11 H72 1 1 5 0 108.194 -2.355 0.013 -0.017 0.227
H72 C7 #11 C8 5 1 1 0 108.194 -2.355 0.003 -0.001 0.070
H71 C7 #11 H72 5 1 5 0 105.586 -3.250 0.003 -0.002 0.115
H72 C7 #11 H71 5 1 5 0 105.586 -3.250 0.003 -0.003 0.115
C7 C8 #12 H81 1 1 5 0 111.744 1.195 0.013 0.009 0.227
H81 C8 #12 C7 5 1 1 0 111.744 1.195 0.001 0.000 0.070
C7 C8 #12 H82 1 1 5 0 109.823 -0.726 0.013 -0.005 0.227
H82 C8 #12 C7 5 1 1 0 109.823 -0.726 0.002 0.000 0.070
C7 C8 #12 H83 1 1 5 0 111.874 1.325 0.013 0.010 0.227
H83 C8 #12 C7 5 1 1 0 111.874 1.325 0.000 0.000 0.070
H81 C8 #12 H82 5 1 5 0 107.296 -1.540 0.001 0.000 0.115
H82 C8 #12 H81 5 1 5 0 107.296 -1.540 0.002 -0.001 0.115
H81 C8 #12 H83 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H83 C8 #12 H81 5 1 5 0 108.153 -0.683 0.000 0.000 0.115
H82 C8 #12 H83 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115
H83 C8 #12 H82 5 1 5 0 107.763 -1.073 0.000 0.000 0.115
N2 C9 #13 C10 40 1 1 0 111.672 2.994 0.029 0.065 0.300
C10 C9 #13 N2 1 1 40 0 111.672 2.994 0.013 0.029 0.300
N2 C9 #13 H91 40 1 5 0 109.429 -0.441 0.029 -0.011 0.335
H91 C9 #13 N2 5 1 40 0 109.429 -0.441 0.005 0.000 0.023
N2 C9 #13 H92 40 1 5 0 111.200 1.330 0.029 0.032 0.335
H92 C9 #13 N2 5 1 40 0 111.200 1.330 0.002 0.000 0.023
C10 C9 #13 H91 1 1 5 0 107.271 -3.278 0.013 -0.024 0.227
H91 C9 #13 C10 5 1 1 0 107.271 -3.278 0.005 -0.003 0.070
C10 C9 #13 H92 1 1 5 0 110.476 -0.073 0.013 -0.001 0.227
H92 C9 #13 C10 5 1 1 0 110.476 -0.073 0.002 0.000 0.070
H91 C9 #13 H92 5 1 5 0 106.580 -2.256 0.005 -0.003 0.115
H92 C9 #13 H91 5 1 5 0 106.580 -2.256 0.002 -0.001 0.115
C9 C10 #14 H101 1 1 5 0 111.643 1.094 0.013 0.008 0.227
H101 C10 #14 C9 5 1 1 0 111.643 1.094 0.001 0.000 0.070
C9 C10 #14 H102 1 1 5 0 110.127 -0.422 0.013 -0.003 0.227
H102 C10 #14 C9 5 1 1 0 110.127 -0.422 0.002 0.000 0.070
C9 C10 #14 H103 1 1 5 0 111.092 0.543 0.013 0.004 0.227
H103 C10 #14 C9 5 1 1 0 111.092 0.543 0.002 0.000 0.070
H101 C10 #14 H102 5 1 5 0 107.559 -1.277 0.001 0.000 0.115
H102 C10 #14 H101 5 1 5 0 107.559 -1.277 0.002 -0.001 0.115
H101 C10 #14 H103 5 1 5 0 108.064 -0.772 0.001 0.000 0.115
H103 C10 #14 H101 5 1 5 0 108.064 -0.772 0.002 0.000 0.115
H102 C10 #14 H103 5 1 5 0 108.219 -0.617 0.002 0.000 0.115
H103 C10 #14 H102 5 1 5 0 108.219 -0.617 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7075
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C5 C6 #10 3 40 1 1 37.731 -0.156 -0.005
C4 N1 C6 C5 #9 3 40 1 1 -37.456 -0.154 -0.005
C5 N1 C6 C4 #8 1 40 1 3 35.687 -0.140 -0.005
C4 N2 C7 C9 #13 3 40 1 1 24.543 -0.066 -0.005
C4 N2 C9 C7 #11 3 40 1 1 -24.412 -0.065 -0.005
C7 N2 C9 C4 #8 1 40 1 3 24.057 -0.063 -0.005
P1 C4 N1 N2 #4 75 3 40 40 -1.640 0.008 0.130
P1 C4 N2 N1 #3 75 3 40 40 1.547 0.007 0.130
N1 C4 N2 P1 #1 40 3 40 75 -1.466 0.006 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6236
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 SI1 #2 C1 #5 H11 75 19 1 5 0 -60.312 0.000 0.000 0.000 0.150
P1 SI1 #2 C1 #5 H12 75 19 1 5 0 179.941 0.000 0.000 0.000 0.150
P1 SI1 #2 C1 #5 H13 75 19 1 5 0 60.191 0.000 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H21 75 19 1 5 0 73.905 0.019 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H22 75 19 1 5 0 -47.126 0.016 0.000 0.000 0.150
P1 SI1 #2 C2 #6 H23 75 19 1 5 0 -166.706 0.017 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H31 75 19 1 5 0 -75.780 0.024 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H32 75 19 1 5 0 164.953 0.022 0.000 0.000 0.150
P1 SI1 #2 C3 #7 H33 75 19 1 5 0 45.346 0.021 0.000 0.000 0.150
P1 C4 #8 N1 #3 C5 75 3 40 1 0 -105.955 3.605 0.000 3.900 0.000
P1 C4 #8 N1 #3 C6 75 3 40 1 0 117.347 3.077 0.000 3.900 0.000
P1 C4 #8 N2 #4 C7 75 3 40 1 0 87.216 3.891 0.000 3.900 0.000
P1 C4 #8 N2 #4 C9 75 3 40 1 0 -64.630 3.184 0.000 3.900 0.000
SI1 P1 #1 C4 #8 N1 19 75 3 40 0 -0.894 0.005 0.000 19.000 0.000
SI1 P1 #1 C4 #8 N2 19 75 3 40 0 177.207 0.045 0.000 19.000 0.000
N1 C4 #8 N2 #4 C7 40 3 40 1 0 -94.482 3.876 0.000 3.900 0.000
N1 C4 #8 N2 #4 C9 40 3 40 1 0 113.673 3.271 0.000 3.900 0.000
N2 C4 #8 N1 #3 C5 40 3 40 1 0 75.845 3.667 0.000 3.900 0.000
N2 C4 #8 N1 #3 C6 40 3 40 1 0 -60.853 2.975 0.000 3.900 0.000
N2 C7 #11 C8 #12 H81 40 1 1 5 0 -64.924 0.005 0.000 0.000 0.300
N2 C7 #11 C8 #12 H82 40 1 1 5 0 176.128 0.003 0.000 0.000 0.300
N2 C7 #11 C8 #12 H83 40 1 1 5 0 56.513 0.002 0.000 0.000 0.300
N2 C9 #13 C10 #14 H101 40 1 1 5 0 -67.504 0.011 0.000 0.000 0.300
N2 C9 #13 C10 #14 H102 40 1 1 5 0 173.083 0.010 0.000 0.000 0.300
N2 C9 #13 C10 #14 H103 40 1 1 5 0 53.200 0.009 0.000 0.000 0.300
C1 SI1 #2 P1 #1 C4 1 19 75 3 0 -176.411 0.000 0.000 0.000 0.000
C1 SI1 #2 C2 #6 H21 1 19 1 5 0 -169.635 0.011 0.000 0.000 0.150
C1 SI1 #2 C2 #6 H22 1 19 1 5 0 69.335 0.009 0.000 0.000 0.150
C1 SI1 #2 C2 #6 H23 1 19 1 5 0 -50.246 0.010 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H31 1 19 1 5 0 167.689 0.015 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H32 1 19 1 5 0 48.423 0.013 0.000 0.000 0.150
C1 SI1 #2 C3 #7 H33 1 19 1 5 0 -71.184 0.012 0.000 0.000 0.150
C2 SI1 #2 P1 #1 C4 1 19 75 3 0 -59.107 0.000 0.000 0.000 0.000
C2 SI1 #2 C1 #5 H11 1 19 1 5 0 179.411 0.000 0.000 0.000 0.150
C2 SI1 #2 C1 #5 H12 1 19 1 5 0 59.663 0.000 0.000 0.000 0.150
C2 SI1 #2 C1 #5 H13 1 19 1 5 0 -60.086 0.000 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H31 1 19 1 5 0 50.344 0.009 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H32 1 19 1 5 0 -68.923 0.008 0.000 0.000 0.150
C2 SI1 #2 C3 #7 H33 1 19 1 5 0 171.470 0.007 0.000 0.000 0.150
C3 SI1 #2 P1 #1 C4 1 19 75 3 0 66.213 0.000 0.000 0.000 0.000
C3 SI1 #2 C1 #5 H11 1 19 1 5 0 60.106 0.000 0.000 0.000 0.150
C3 SI1 #2 C1 #5 H12 1 19 1 5 0 -59.641 0.000 0.000 0.000 0.150
C3 SI1 #2 C1 #5 H13 1 19 1 5 0 -179.391 0.000 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H21 1 19 1 5 0 -52.284 0.006 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H22 1 19 1 5 0 -173.315 0.005 0.000 0.000 0.150
C3 SI1 #2 C2 #6 H23 1 19 1 5 0 67.105 0.005 0.000 0.000 0.150
C4 N1 #3 C5 #9 H51 3 40 1 5 0 42.572 0.049 0.000 0.000 0.250
C4 N1 #3 C5 #9 H52 3 40 1 5 0 161.551 0.054 0.000 0.000 0.250
C4 N1 #3 C5 #9 H53 3 40 1 5 0 -78.300 0.053 0.000 0.000 0.250
C4 N1 #3 C6 #10 H61 3 40 1 5 0 -46.012 0.032 0.000 0.000 0.250
C4 N1 #3 C6 #10 H63 3 40 1 5 0 -164.650 0.038 0.000 0.000 0.250
C4 N1 #3 C6 #10 H1 3 40 1 5 0 74.928 0.036 0.000 0.000 0.250
C4 N2 #4 C7 #11 C8 3 40 1 1 0 -96.546 0.167 0.000 0.000 0.250
C4 N2 #4 C7 #11 H71 3 40 1 5 0 140.588 0.184 0.000 0.000 0.250
C4 N2 #4 C7 #11 H72 3 40 1 5 0 25.220 0.156 0.000 0.000 0.250
C4 N2 #4 C9 #13 C10 3 40 1 1 0 -144.366 0.161 0.000 0.000 0.250
C4 N2 #4 C9 #13 H91 3 40 1 5 0 -25.751 0.153 0.000 0.000 0.250
C4 N2 #4 C9 #13 H92 3 40 1 5 0 91.723 0.136 0.000 0.000 0.250
C5 N1 #3 C6 #10 H61 1 40 1 5 0 174.815 0.005 0.000 0.000 0.250
C5 N1 #3 C6 #10 H63 1 40 1 5 0 56.178 0.002 0.000 0.000 0.250
C5 N1 #3 C6 #10 H1 1 40 1 5 0 -64.244 0.003 0.000 0.000 0.250
C6 N1 #3 C5 #9 H51 1 40 1 5 0 -178.566 0.000 0.000 0.000 0.250
C6 N1 #3 C5 #9 H52 1 40 1 5 0 -59.587 0.000 0.000 0.000 0.250
C6 N1 #3 C5 #9 H53 1 40 1 5 0 60.562 0.000 0.000 0.000 0.250
C7 N2 #4 C9 #13 C10 1 40 1 1 0 63.219 0.002 0.000 0.000 0.250
C7 N2 #4 C9 #13 H91 1 40 1 5 0 -178.166 0.001 0.000 0.000 0.250
C7 N2 #4 C9 #13 H92 1 40 1 5 0 -60.691 0.000 0.000 0.000 0.250
C8 C7 #11 N2 #4 C9 1 1 40 1 0 55.718 0.003 0.000 0.000 0.250
C9 N2 #4 C7 #11 H71 1 40 1 5 0 -67.148 0.009 0.000 0.000 0.250
C9 N2 #4 C7 #11 H72 1 40 1 5 0 177.484 0.001 0.000 0.000 0.250
H71 C7 #11 C8 #12 H81 5 1 1 5 0 57.772 -0.773 0.284 -1.386 0.314
H71 C7 #11 C8 #12 H82 5 1 1 5 0 -61.175 -0.853 0.284 -1.386 0.314
H71 C7 #11 C8 #12 H83 5 1 1 5 0 179.209 0.000 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H81 5 1 1 5 0 172.368 -0.011 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H82 5 1 1 5 0 53.420 -0.658 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H83 5 1 1 5 0 -66.195 -0.953 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H101 5 1 1 5 0 172.602 -0.010 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H102 5 1 1 5 0 53.190 -0.651 0.284 -1.386 0.314
H91 C9 #13 C10 #14 H103 5 1 1 5 0 -66.694 -0.961 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H101 5 1 1 5 0 56.812 -0.749 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H102 5 1 1 5 0 -62.600 -0.884 0.284 -1.386 0.314
H92 C9 #13 C10 #14 H103 5 1 1 5 0 177.516 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 22.6089
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-64.061 15.926 52.961 -37.035 -102.596 22.609
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 SI1 #2 3.247 2.539 4.249 -1.710 -35.162 4.477 0.107
N2 #4 SI1 #2 4.493 -0.107 0.102 -0.209 -25.513 4.477 0.107
C2 #6 N1 #3 3.433 0.026 0.355 -0.328 6.050 3.914 0.070
C3 #7 N1 #3 3.567 -0.033 0.224 -0.256 5.826 3.914 0.070
C4 #8 C2 #6 3.769 -0.060 0.127 -0.188 -1.824 3.961 0.068
C4 #8 C3 #7 3.854 -0.066 0.096 -0.162 -1.784 3.961 0.068
C5 #9 P1 #1 3.731 0.182 0.846 -0.663 -14.499 4.393 0.115
C5 #9 SI1 #2 4.032 -0.022 0.409 -0.431 17.731 4.490 0.107
C5 #9 N2 #4 3.065 0.590 1.273 -0.683 -23.263 3.914 0.070
C5 #9 C2 #6 4.439 -0.048 0.014 -0.062 -2.198 3.938 0.068
C5 #9 C3 #7 3.636 -0.044 0.184 -0.228 -2.677 3.938 0.068
C6 #10 P1 #1 3.813 0.081 0.657 -0.576 -14.192 4.393 0.115
C6 #10 SI1 #2 4.194 -0.081 0.252 -0.334 17.052 4.490 0.107
C6 #10 N2 #4 2.921 1.163 2.093 -0.930 -24.391 3.914 0.070
C6 #10 C2 #6 3.716 -0.057 0.141 -0.198 -2.620 3.938 0.068
C7 #11 P1 #1 3.526 0.645 1.601 -0.956 -15.333 4.393 0.115
C7 #11 SI1 #2 5.367 -0.056 0.010 -0.066 13.361 4.490 0.107
C7 #11 N1 #3 3.258 0.190 0.650 -0.461 -21.904 3.914 0.070
C7 #11 C5 #9 3.390 0.068 0.428 -0.359 13.151 3.938 0.068
C7 #11 C6 #10 4.053 -0.065 0.047 -0.112 11.026 3.938 0.068
C8 #12 P1 #1 3.797 0.098 0.691 -0.593 0.000 4.393 0.115
C8 #12 N1 #3 4.475 -0.046 0.012 -0.058 0.000 3.914 0.070
C8 #12 C4 #8 3.383 0.091 0.470 -0.378 0.000 3.961 0.068
C9 #13 P1 #1 3.304 1.722 3.173 -1.451 -16.347 4.393 0.115
C9 #13 SI1 #2 5.226 -0.064 0.015 -0.079 13.717 4.490 0.107
C9 #13 N1 #3 3.409 0.041 0.385 -0.343 -20.947 3.914 0.070
C9 #13 C5 #9 4.402 -0.049 0.016 -0.065 10.162 3.938 0.068
C9 #13 C6 #10 3.536 -0.014 0.260 -0.274 12.617 3.938 0.068
C9 #13 C8 #12 3.039 0.713 1.441 -0.728 0.000 3.938 0.068
C10 #14 P1 #1 4.785 -0.093 0.038 -0.131 0.000 4.393 0.115
C10 #14 N1 #3 4.317 -0.054 0.020 -0.073 0.000 3.914 0.070
C10 #14 C4 #8 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068
C10 #14 C6 #10 4.091 -0.064 0.041 -0.106 0.000 3.938 0.068
C10 #14 C7 #11 3.058 0.648 1.346 -0.698 0.000 3.938 0.068
C10 #14 C8 #12 3.680 -0.052 0.159 -0.211 0.000 3.938 0.068
H11 #15 P1 #1 3.457 0.116 0.369 -0.253 0.000 4.182 0.037
H11 #15 C3 #7 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028
H12 #16 P1 #1 4.303 -0.035 0.025 -0.061 0.000 4.182 0.037
H12 #16 C2 #6 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028
H12 #16 C3 #7 3.226 -0.005 0.110 -0.114 0.000 3.599 0.028
H13 #17 P1 #1 3.456 0.117 0.370 -0.253 0.000 4.182 0.037
H13 #17 C2 #6 3.239 -0.007 0.104 -0.112 0.000 3.599 0.028
H21 #18 P1 #1 3.729 -0.002 0.153 -0.155 0.000 4.182 0.037
H21 #18 N1 #3 2.866 0.161 0.405 -0.244 0.000 3.563 0.030
H21 #18 C3 #7 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028
H21 #18 C4 #8 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027
H21 #18 C5 #9 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028
H21 #18 C6 #10 2.915 0.134 0.354 -0.221 0.000 3.599 0.028
H22 #19 P1 #1 3.485 0.096 0.336 -0.240 0.000 4.182 0.037
H22 #19 N1 #3 3.802 -0.026 0.013 -0.039 0.000 3.563 0.030
H22 #19 C1 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H22 #19 C4 #8 3.910 -0.023 0.011 -0.034 0.000 3.633 0.027
H22 #19 C6 #10 3.860 -0.024 0.011 -0.035 0.000 3.599 0.028
H23 #20 P1 #1 4.372 -0.034 0.021 -0.055 0.000 4.182 0.037
H23 #20 C1 #5 3.146 0.013 0.148 -0.135 0.000 3.599 0.028
H23 #20 C3 #7 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028
H23 #20 H12 #16 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H31 #21 P1 #1 3.748 -0.006 0.144 -0.150 0.000 4.182 0.037
H31 #21 N1 #3 3.038 0.042 0.210 -0.168 0.000 3.563 0.030
H31 #21 C2 #6 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028
H31 #21 C4 #8 3.677 -0.027 0.024 -0.051 0.000 3.633 0.027
H31 #21 C5 #9 2.839 0.211 0.473 -0.262 0.000 3.599 0.028
H31 #21 H21 #18 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H32 #22 P1 #1 4.369 -0.034 0.021 -0.055 0.000 4.182 0.037
H32 #22 C1 #5 3.131 0.017 0.156 -0.139 0.000 3.599 0.028
H32 #22 C2 #6 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028
H32 #22 H12 #16 2.942 -0.022 0.024 -0.046 0.000 2.970 0.022
H33 #23 P1 #1 3.475 0.103 0.347 -0.244 0.000 4.182 0.037
H33 #23 C1 #5 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028
H33 #23 C5 #9 3.846 -0.024 0.012 -0.036 0.000 3.599 0.028
H51 #24 P1 #1 3.556 0.056 0.267 -0.211 0.000 4.182 0.037
H51 #24 SI1 #2 3.849 -0.006 0.129 -0.135 0.000 4.290 0.033
H51 #24 N2 #4 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030
H51 #24 C3 #7 3.157 0.010 0.142 -0.132 0.000 3.599 0.028
H51 #24 C4 #8 2.633 0.657 1.097 -0.441 0.000 3.633 0.027
H51 #24 C6 #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H51 #24 C7 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H51 #24 H31 #21 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
H51 #24 H33 #23 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H52 #25 P1 #1 4.494 -0.031 0.014 -0.046 0.000 4.182 0.037
H52 #25 SI1 #2 4.283 -0.033 0.034 -0.067 0.000 4.290 0.033
H52 #25 C3 #7 3.634 -0.028 0.025 -0.053 0.000 3.599 0.028
H52 #25 C4 #8 3.331 -0.015 0.081 -0.097 0.000 3.633 0.027
H52 #25 C6 #10 2.680 0.481 0.860 -0.379 0.000 3.599 0.028
H52 #25 H31 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H53 #26 P1 #1 4.393 -0.034 0.019 -0.053 0.000 4.182 0.037
H53 #26 N2 #4 3.003 0.059 0.239 -0.181 0.000 3.563 0.030
H53 #26 C4 #8 2.878 0.193 0.442 -0.249 0.000 3.633 0.027
H53 #26 C6 #10 2.702 0.430 0.789 -0.359 0.000 3.599 0.028
H53 #26 C7 #11 3.054 0.046 0.210 -0.163 0.000 3.599 0.028
H61 #27 P1 #1 3.703 0.004 0.166 -0.162 0.000 4.182 0.037
H61 #27 SI1 #2 4.103 -0.031 0.059 -0.089 0.000 4.290 0.033
H61 #27 N2 #4 3.142 0.006 0.141 -0.135 0.000 3.563 0.030
H61 #27 C2 #6 3.365 -0.022 0.066 -0.087 0.000 3.599 0.028
H61 #27 C4 #8 2.636 0.647 1.084 -0.437 0.000 3.633 0.027
H61 #27 C5 #9 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H61 #27 C9 #13 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H61 #27 H21 #18 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022
H63 #28 P1 #1 4.587 -0.029 0.011 -0.040 0.000 4.182 0.037
H63 #28 SI1 #2 4.477 -0.031 0.019 -0.050 0.000 4.290 0.033
H63 #28 C2 #6 3.722 -0.027 0.018 -0.045 0.000 3.599 0.028
H63 #28 C4 #8 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027
H63 #28 C5 #9 2.655 0.540 0.942 -0.402 0.000 3.599 0.028
H63 #28 H21 #18 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022
H63 #28 H52 #25 2.438 0.079 0.234 -0.155 0.000 2.970 0.022
H63 #28 H53 #26 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022
H71 #29 P1 #1 4.535 -0.030 0.013 -0.043 0.000 4.182 0.037
H71 #29 N1 #3 3.825 -0.025 0.012 -0.037 0.000 3.563 0.030
H71 #29 C4 #8 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027
H71 #29 C5 #9 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028
H71 #29 C9 #13 2.828 0.225 0.493 -0.268 0.000 3.599 0.028
H71 #29 C10 #14 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H72 #30 P1 #1 3.613 0.032 0.222 -0.190 0.000 4.182 0.037
H72 #30 N1 #3 3.079 0.026 0.179 -0.154 0.000 3.563 0.030
H72 #30 C4 #8 2.571 0.860 1.372 -0.512 0.000 3.633 0.027
H72 #30 C5 #9 2.787 0.280 0.574 -0.294 0.000 3.599 0.028
H72 #30 C9 #13 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H72 #30 H51 #24 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H72 #30 H53 #26 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H81 #31 P1 #1 4.282 -0.036 0.027 -0.063 0.000 4.182 0.037
H81 #31 N2 #4 2.843 0.184 0.441 -0.257 0.000 3.563 0.030
H81 #31 C4 #8 3.908 -0.023 0.011 -0.034 0.000 3.633 0.027
H81 #31 C9 #13 2.807 0.252 0.533 -0.281 0.000 3.599 0.028
H81 #31 C10 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H81 #31 H71 #29 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H81 #31 H72 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #32 N2 #4 3.445 -0.028 0.046 -0.074 0.000 3.563 0.030
H82 #32 H71 #29 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #32 H72 #30 2.421 0.091 0.254 -0.163 0.000 2.970 0.022
H83 #33 P1 #1 3.161 0.515 0.965 -0.450 0.000 4.182 0.037
H83 #33 N2 #4 2.783 0.261 0.556 -0.295 0.000 3.563 0.030
H83 #33 C4 #8 3.244 -0.002 0.112 -0.115 0.000 3.633 0.027
H83 #33 C9 #13 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028
H83 #33 H71 #29 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H83 #33 H72 #30 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H91 #34 P1 #1 3.243 0.358 0.739 -0.381 0.000 4.182 0.037
H91 #34 N1 #3 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030
H91 #34 C4 #8 2.554 0.926 1.460 -0.534 0.000 3.633 0.027
H91 #34 C6 #10 3.192 0.002 0.124 -0.123 0.000 3.599 0.028
H91 #34 C7 #11 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028
H91 #34 H61 #27 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H92 #35 P1 #1 3.332 0.234 0.554 -0.321 0.000 4.182 0.037
H92 #35 C4 #8 3.001 0.089 0.279 -0.190 0.000 3.633 0.027
H92 #35 C7 #11 2.809 0.249 0.528 -0.280 0.000 3.599 0.028
H92 #35 C8 #12 2.744 0.349 0.675 -0.325 0.000 3.599 0.028
H92 #35 H81 #31 2.276 0.250 0.492 -0.242 0.000 2.970 0.022
H92 #35 H83 #33 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022
H101 #36 N2 #4 2.818 0.214 0.486 -0.272 0.000 3.563 0.030
H101 #36 C7 #11 2.836 0.214 0.477 -0.263 0.000 3.599 0.028
H101 #36 C8 #12 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H101 #36 H71 #29 2.321 0.187 0.400 -0.213 0.000 2.970 0.022
H101 #36 H81 #31 2.708 -0.010 0.068 -0.079 0.000 2.970 0.022
H101 #36 H91 #34 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022
H101 #36 H92 #35 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H102 #37 N2 #4 3.420 -0.028 0.050 -0.078 0.000 3.563 0.030
H102 #37 H91 #34 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H102 #37 H92 #35 2.518 0.036 0.162 -0.126 0.000 2.970 0.022
H103 #38 N2 #4 2.701 0.402 0.760 -0.358 0.000 3.563 0.030
H103 #38 C4 #8 3.763 -0.026 0.017 -0.044 0.000 3.633 0.027
H103 #38 C6 #10 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028
H103 #38 C7 #11 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H103 #38 H71 #29 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022
H103 #38 H91 #34 2.513 0.038 0.166 -0.128 0.000 2.970 0.022
H103 #38 H92 #35 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H1 #39 P1 #1 4.437 -0.033 0.017 -0.050 0.000 4.182 0.037
H1 #39 N2 #4 2.814 0.220 0.495 -0.275 0.000 3.563 0.030
H1 #39 C4 #8 2.846 0.230 0.498 -0.267 0.000 3.633 0.027
H1 #39 C5 #9 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H1 #39 C7 #11 3.778 -0.026 0.015 -0.041 0.000 3.599 0.028
H1 #39 C9 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028
H1 #39 C10 #14 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H1 #39 H52 #25 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022
H1 #39 H53 #26 2.552 0.024 0.139 -0.116 0.000 2.970 0.022
H1 #39 H103 #38 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE 981051409
New Structure Name/Conformational Index: DARXID
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S N2 #3 NC=C C1 #4 C=SN
C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR
C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB
C51 #13 CB C61 #14 CB H2 #15 HC H14 #16 HC
H24 #17 HC H34 #18 HC H15 #19 HC H25 #20 HC
H35 #21 HC H21 #22 HC H31 #23 HC H41 #24 HC
H51 #25 HC H61 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 N2 #3 40 C1 #4 3
C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1
C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37
C51 #13 37 C61 #14 37 H2 #15 5 H14 #16 5
H24 #17 5 H34 #18 5 H15 #19 5 H25 #20 5
H35 #21 5 H21 #22 5 H31 #23 5 H41 #24 5
H51 #25 5 H61 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000
C51 #13 0.000 C61 #14 0.000 H2 #15 0.000 H14 #16 0.000
H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H21 #22 0.000 H31 #23 0.000 H41 #24 0.000
H51 #25 0.000 H61 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.157 N2 #3 -0.489 C1 #4 0.426
C2 #5 -0.136 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.369
C11 #9 0.117 C21 #10 -0.150 C31 #11 -0.150 C41 #12 -0.150
C51 #13 -0.150 C61 #14 -0.150 H2 #15 0.150 H14 #16 0.000
H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H21 #22 0.150 H31 #23 0.150 H41 #24 0.150
H51 #25 0.150 H61 #26 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.08695
Bond Stretching 3.65706
Angle Bending 15.21507
Out-of-Plane Bending -1.36200
Stretch-Bend -0.18697
Bond Torsion
Rotatable Bonds 7.48124
Ring Bonds 6.80545
Total Torsion 14.28669
Nonbonded
vdW Repulsion 55.25998
vdW Attraction -29.39897
Net vdW 25.86100
Electrostatic 8.61610
RMS gradient = 2.35E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 16 3 0 1.672 1.665 0.007 0.014 4.735
N1 #2 N2 #3 10 40 0 1.432 1.382 0.050 0.620 3.841
N1 #2 C1 #4 10 3 0 1.413 1.369 0.044 0.746 5.829
N1 #2 C11 #9 10 37 0 1.424 1.395 0.029 0.319 5.482
N2 #3 C3 #6 40 2 0 1.394 1.370 0.024 0.248 6.110
N2 #3 C5 #8 40 1 0 1.470 1.446 0.024 0.197 4.922
C1 #4 C2 #5 3 2 1 1.487 1.468 0.019 0.115 4.565
C2 #5 C3 #6 2 2 0 1.338 1.333 0.005 0.016 9.505
C2 #5 H2 #15 2 5 0 1.076 1.083 -0.007 0.020 5.170
C3 #6 C4 #7 2 1 0 1.492 1.482 0.010 0.030 4.539
C4 #7 H14 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 H24 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #7 H34 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #8 H15 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #8 H25 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #8 H35 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #9 C21 #10 37 37 0 1.404 1.374 0.030 0.345 5.573
C11 #9 C61 #14 37 37 0 1.400 1.374 0.026 0.258 5.573
C21 #10 C31 #11 37 37 0 1.398 1.374 0.024 0.220 5.573
C21 #10 H21 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.120 5.573
C31 #11 H31 #23 37 5 0 1.087 1.084 0.003 0.003 5.306
C41 #12 C51 #13 37 37 0 1.392 1.374 0.018 0.128 5.573
C41 #12 H41 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C51 #13 C61 #14 37 37 0 1.399 1.374 0.025 0.238 5.573
C51 #13 H51 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C61 #14 H61 #26 37 5 0 1.086 1.084 0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 3.6571
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #2 C1 40 10 3 0 108.126 113.680 -5.554 0.854 1.216
N2 N1 #2 C11 40 10 37 0 119.154 112.412 6.742 1.170 1.232
C1 N1 #2 C11 3 10 37 0 126.688 118.596 8.092 1.385 1.023
N1 N2 #3 C3 10 40 2 0 106.257 117.260 -11.003 3.264 1.142
N1 N2 #3 C5 10 40 1 0 114.018 111.320 2.698 0.193 1.232
C3 N2 #3 C5 2 40 1 0 119.174 118.873 0.301 0.002 0.998
S1 C1 #4 N1 16 3 10 0 130.811 123.150 7.661 1.224 1.005
S1 C1 #4 C2 16 3 2 1 122.817 124.850 -2.033 0.081 0.881
N1 C1 #4 C2 10 3 2 1 106.314 111.721 -5.407 0.693 1.042
C1 C2 #5 C3 3 2 2 1 106.298 111.297 -4.999 0.309 0.545
C1 C2 #5 H2 3 2 5 1 125.089 117.291 7.798 0.614 0.487
C3 C2 #5 H2 2 2 5 0 128.608 121.004 7.604 0.642 0.535
N2 C3 #6 C2 40 2 2 0 112.949 126.830 -13.881 3.582 0.773
N2 C3 #6 C4 40 2 1 0 121.955 118.515 3.440 0.249 0.982
C2 C3 #6 C4 2 2 1 0 125.096 122.141 2.955 0.126 0.672
C3 C4 #7 H14 2 1 5 0 110.395 110.292 0.103 0.000 0.632
C3 C4 #7 H24 2 1 5 0 110.805 110.292 0.513 0.004 0.632
C3 C4 #7 H34 2 1 5 0 111.494 110.292 1.202 0.020 0.632
H14 C4 #7 H24 5 1 5 0 108.589 108.836 -0.247 0.001 0.516
H14 C4 #7 H34 5 1 5 0 107.710 108.836 -1.126 0.014 0.516
H24 C4 #7 H34 5 1 5 0 107.726 108.836 -1.110 0.014 0.516
N2 C5 #8 H15 40 1 5 0 110.306 109.870 0.436 0.003 0.719
N2 C5 #8 H25 40 1 5 0 111.876 109.870 2.006 0.063 0.719
N2 C5 #8 H35 40 1 5 0 110.775 109.870 0.905 0.013 0.719
H15 C5 #8 H25 5 1 5 0 106.922 108.836 -1.914 0.042 0.516
H15 C5 #8 H35 5 1 5 0 108.613 108.836 -0.223 0.001 0.516
H25 C5 #8 H35 5 1 5 0 108.210 108.836 -0.626 0.004 0.516
N1 C11 #9 C21 10 37 37 0 120.711 117.918 2.793 0.172 1.025
N1 C11 #9 C61 10 37 37 0 121.184 117.918 3.266 0.234 1.025
C21 C11 #9 C61 37 37 37 0 118.078 119.977 -1.899 0.054 0.669
C11 C21 #10 C31 37 37 37 0 121.094 119.977 1.117 0.018 0.669
C11 C21 #10 H21 37 37 5 0 120.326 120.571 -0.245 0.001 0.563
C31 C21 #10 H21 37 37 5 0 118.551 120.571 -2.020 0.051 0.563
C21 C31 #11 C41 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C21 C31 #11 H31 37 37 5 0 119.917 120.571 -0.654 0.005 0.563
C41 C31 #11 H31 37 37 5 0 120.102 120.571 -0.469 0.003 0.563
C31 C41 #12 C51 37 37 37 0 119.724 119.977 -0.253 0.001 0.669
C31 C41 #12 H41 37 37 5 0 120.173 120.571 -0.398 0.002 0.563
C51 C41 #12 H41 37 37 5 0 120.104 120.571 -0.467 0.003 0.563
C41 C51 #13 C61 37 37 37 0 120.183 119.977 0.206 0.001 0.669
C41 C51 #13 H51 37 37 5 0 120.062 120.571 -0.509 0.003 0.563
C61 C51 #13 H51 37 37 5 0 119.754 120.571 -0.817 0.008 0.563
C11 C61 #14 C51 37 37 37 0 120.932 119.977 0.955 0.013 0.669
C11 C61 #14 H61 37 37 5 0 120.969 120.571 0.398 0.002 0.563
C51 C61 #14 H61 37 37 5 0 118.060 120.571 -2.511 0.079 0.563
TOTAL ANGLE STRAIN ENERGY = 15.2151
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #2 C1 40 10 3 0 108.126 -5.554 0.050 -0.208 0.300
C1 N1 #2 N2 3 10 40 0 108.126 -5.554 0.044 -0.184 0.300
N2 N1 #2 C11 40 10 37 0 119.154 6.742 0.050 0.253 0.300
C11 N1 #2 N2 37 10 40 0 119.154 6.742 0.029 0.149 0.300
C1 N1 #2 C11 3 10 37 0 126.688 8.092 0.044 0.269 0.300
C11 N1 #2 C1 37 10 3 0 126.688 8.092 0.029 0.179 0.300
N1 N2 #3 C3 10 40 2 0 106.257 -11.003 0.050 -0.413 0.300
C3 N2 #3 N1 2 40 10 0 106.257 -11.003 0.024 -0.202 0.300
N1 N2 #3 C5 10 40 1 0 114.018 2.698 0.050 0.101 0.300
C5 N2 #3 N1 1 40 10 0 114.018 2.698 0.024 0.049 0.300
C3 N2 #3 C5 2 40 1 0 119.174 0.301 0.024 0.006 0.300
C5 N2 #3 C3 1 40 2 0 119.174 0.301 0.024 0.005 0.300
S1 C1 #4 N1 16 3 10 0 130.811 7.661 0.007 0.063 0.500
N1 C1 #4 S1 10 3 16 0 130.811 7.661 0.044 0.254 0.300
S1 C1 #4 C2 16 3 2 1 122.817 -2.033 0.007 -0.017 0.500
C2 C1 #4 S1 2 3 16 1 122.817 -2.033 0.019 -0.029 0.300
N1 C1 #4 C2 10 3 2 1 106.314 -5.407 0.044 -0.359 0.600
C2 C1 #4 N1 2 3 10 1 106.314 -5.407 0.019 -0.077 0.298
C1 C2 #5 C3 3 2 2 2 106.298 -4.999 0.019 -0.027 0.112
C3 C2 #5 C1 2 2 3 2 106.298 -4.999 0.005 -0.010 0.155
C1 C2 #5 H2 3 2 5 1 125.089 7.798 0.019 0.098 0.264
H2 C2 #5 C1 5 2 3 1 125.089 7.798 -0.007 -0.022 0.156
C3 C2 #5 H2 2 2 5 0 128.608 7.604 0.005 0.019 0.207
H2 C2 #5 C3 5 2 2 0 128.608 7.604 -0.007 -0.022 0.157
N2 C3 #6 C2 40 2 2 0 112.949 -13.881 0.024 -0.331 0.390
C2 C3 #6 N2 2 2 40 0 112.949 -13.881 0.005 -0.050 0.289
N2 C3 #6 C4 40 2 1 0 121.955 3.440 0.024 0.063 0.300
C4 C3 #6 N2 1 2 40 0 121.955 3.440 0.010 0.025 0.300
C2 C3 #6 C4 2 2 1 0 125.096 2.955 0.005 0.008 0.207
C4 C3 #6 C2 1 2 2 0 125.096 2.955 0.010 0.015 0.203
C3 C4 #7 H14 2 1 5 0 110.395 0.103 0.010 0.001 0.234
H14 C4 #7 C3 5 1 2 0 110.395 0.103 0.002 0.000 0.088
C3 C4 #7 H24 2 1 5 0 110.805 0.513 0.010 0.003 0.234
H24 C4 #7 C3 5 1 2 0 110.805 0.513 0.001 0.000 0.088
C3 C4 #7 H34 2 1 5 0 111.494 1.202 0.010 0.007 0.234
H34 C4 #7 C3 5 1 2 0 111.494 1.202 0.002 0.001 0.088
H14 C4 #7 H24 5 1 5 0 108.589 -0.247 0.002 0.000 0.115
H24 C4 #7 H14 5 1 5 0 108.589 -0.247 0.001 0.000 0.115
H14 C4 #7 H34 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115
H34 C4 #7 H14 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115
H24 C4 #7 H34 5 1 5 0 107.726 -1.110 0.001 0.000 0.115
H34 C4 #7 H24 5 1 5 0 107.726 -1.110 0.002 -0.001 0.115
N2 C5 #8 H15 40 1 5 0 110.306 0.436 0.024 0.009 0.335
H15 C5 #8 N2 5 1 40 0 110.306 0.436 0.002 0.000 0.023
N2 C5 #8 H25 40 1 5 0 111.876 2.006 0.024 0.041 0.335
H25 C5 #8 N2 5 1 40 0 111.876 2.006 0.001 0.000 0.023
N2 C5 #8 H35 40 1 5 0 110.775 0.905 0.024 0.018 0.335
H35 C5 #8 N2 5 1 40 0 110.775 0.905 0.003 0.000 0.023
H15 C5 #8 H25 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115
H25 C5 #8 H15 5 1 5 0 106.922 -1.914 0.001 -0.001 0.115
H15 C5 #8 H35 5 1 5 0 108.613 -0.223 0.002 0.000 0.115
H35 C5 #8 H15 5 1 5 0 108.613 -0.223 0.003 0.000 0.115
H25 C5 #8 H35 5 1 5 0 108.210 -0.626 0.001 0.000 0.115
H35 C5 #8 H25 5 1 5 0 108.210 -0.626 0.003 -0.001 0.115
N1 C11 #9 C21 10 37 37 0 120.711 2.793 0.029 0.062 0.300
C21 C11 #9 N1 37 37 10 0 120.711 2.793 0.030 0.064 0.300
N1 C11 #9 C61 10 37 37 0 121.184 3.266 0.029 0.072 0.300
C61 C11 #9 N1 37 37 10 0 121.184 3.266 0.026 0.064 0.300
C21 C11 #9 C61 37 37 37 0 118.078 -1.899 0.030 0.059 -0.411
C61 C11 #9 C21 37 37 37 0 118.078 -1.899 0.026 0.051 -0.411
C11 C21 #10 C31 37 37 37 0 121.094 1.117 0.030 -0.035 -0.411
C31 C21 #10 C11 37 37 37 0 121.094 1.117 0.024 -0.028 -0.411
C11 C21 #10 H21 37 37 5 0 120.326 -0.245 0.030 -0.005 0.250
H21 C21 #10 C11 5 37 37 0 120.326 -0.245 0.003 -0.001 0.279
C31 C21 #10 H21 37 37 5 0 118.551 -2.020 0.024 -0.030 0.250
H21 C21 #10 C31 5 37 37 0 118.551 -2.020 0.003 -0.004 0.279
C21 C31 #11 C41 37 37 37 0 119.980 0.003 0.024 0.000 -0.411
C41 C31 #11 C21 37 37 37 0 119.980 0.003 0.018 0.000 -0.411
C21 C31 #11 H31 37 37 5 0 119.917 -0.654 0.024 -0.010 0.250
H31 C31 #11 C21 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279
C41 C31 #11 H31 37 37 5 0 120.102 -0.469 0.018 -0.005 0.250
H31 C31 #11 C41 5 37 37 0 120.102 -0.469 0.003 -0.001 0.279
C31 C41 #12 C51 37 37 37 0 119.724 -0.253 0.018 0.005 -0.411
C51 C41 #12 C31 37 37 37 0 119.724 -0.253 0.018 0.005 -0.411
C31 C41 #12 H41 37 37 5 0 120.173 -0.398 0.018 -0.004 0.250
H41 C41 #12 C31 5 37 37 0 120.173 -0.398 0.003 -0.001 0.279
C51 C41 #12 H41 37 37 5 0 120.104 -0.467 0.018 -0.005 0.250
H41 C41 #12 C51 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279
C41 C51 #13 C61 37 37 37 0 120.183 0.206 0.018 -0.004 -0.411
C61 C51 #13 C41 37 37 37 0 120.183 0.206 0.025 -0.005 -0.411
C41 C51 #13 H51 37 37 5 0 120.062 -0.509 0.018 -0.006 0.250
H51 C51 #13 C41 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279
C61 C51 #13 H51 37 37 5 0 119.754 -0.817 0.025 -0.013 0.250
H51 C51 #13 C61 5 37 37 0 119.754 -0.817 0.003 -0.002 0.279
C11 C61 #14 C51 37 37 37 0 120.932 0.955 0.026 -0.026 -0.411
C51 C61 #14 C11 37 37 37 0 120.932 0.955 0.025 -0.025 -0.411
C11 C61 #14 H61 37 37 5 0 120.969 0.398 0.026 0.007 0.250
H61 C61 #14 C11 5 37 37 0 120.969 0.398 0.002 0.001 0.279
C51 C61 #14 H61 37 37 5 0 118.060 -2.511 0.025 -0.039 0.250
H61 C61 #14 C51 5 37 37 0 118.060 -2.511 0.002 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1870
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 C11 #9 40 10 3 37 22.099 -0.214 -0.020
N2 N1 C11 C1 #4 40 10 37 3 -24.167 -0.256 -0.020
C1 N1 C11 N2 #3 3 10 37 40 26.479 -0.307 -0.020
N1 N2 C3 C5 #8 10 40 2 1 41.663 -0.190 -0.005
N1 N2 C5 C3 #6 10 40 1 2 -44.319 -0.215 -0.005
C3 N2 C5 N1 #2 2 40 1 10 46.961 -0.242 -0.005
S1 C1 N1 C2 #5 16 3 10 2 2.662 0.020 0.130
S1 C1 C2 N1 #2 16 3 2 10 -2.397 0.016 0.130
N1 C1 C2 S1 #1 10 3 2 16 2.099 0.013 0.130
C1 C2 C3 H2 #15 3 2 2 5 0.690 0.000 0.012
C1 C2 H2 C3 #6 3 2 5 2 -0.809 0.000 0.012
C3 C2 H2 C1 #4 2 2 5 3 0.847 0.000 0.012
N2 C3 C2 C4 #7 40 2 2 1 0.307 0.000 0.020
N2 C3 C4 C2 #5 40 2 1 2 -0.333 0.000 0.020
C2 C3 C4 N2 #3 2 2 1 40 0.346 0.000 0.020
N1 C11 C21 C61 #14 10 37 37 37 1.661 0.002 0.035
N1 C11 C61 C21 #10 10 37 37 37 -1.669 0.002 0.035
C21 C11 C61 N1 #2 37 37 37 10 1.619 0.002 0.035
C11 C21 C31 H21 #22 37 37 37 5 1.726 0.001 0.015
C11 C21 H21 C31 #11 37 37 5 37 -1.712 0.001 0.015
C31 C21 H21 C11 #9 37 37 5 37 1.682 0.001 0.015
C21 C31 C41 H31 #23 37 37 37 5 0.387 0.000 0.015
C21 C31 H31 C41 #12 37 37 5 37 -0.387 0.000 0.015
C41 C31 H31 C21 #10 37 37 5 37 0.387 0.000 0.015
C31 C41 C51 H41 #24 37 37 37 5 0.000 0.000 0.015
C31 C41 H41 C51 #13 37 37 5 37 0.000 0.000 0.015
C51 C41 H41 C31 #11 37 37 5 37 0.000 0.000 0.015
C41 C51 C61 H51 #25 37 37 37 5 -0.279 0.000 0.015
C41 C51 H51 C61 #14 37 37 5 37 0.279 0.000 0.015
C61 C51 H51 C41 #12 37 37 5 37 -0.278 0.000 0.015
C11 C61 C51 H61 #26 37 37 37 5 1.973 0.001 0.015
C11 C61 H61 C51 #13 37 37 5 37 -1.974 0.001 0.015
C51 C61 H61 C11 #9 37 37 5 37 1.918 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3620
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #2 N2 16 3 10 40 0 -174.808 0.049 0.000 6.000 0.000
S1 C1 #4 N1 #2 C11 16 3 10 37 0 -22.787 0.900 0.000 6.000 0.000
S1 C1 #4 C2 #5 C3 16 3 2 2 1 175.714 0.014 0.000 2.500 0.000
S1 C1 #4 C2 #5 H2 16 3 2 5 1 -3.443 0.009 0.000 2.500 0.000
N1 N2 #3 C3 #6 C2 10 40 2 2 0 1.040 0.001 0.000 3.700 0.000
N1 N2 #3 C3 #6 C4 10 40 2 1 0 -178.598 0.002 0.000 3.700 0.000
N1 N2 #3 C5 #8 H15 10 40 1 5 0 -172.391 0.010 0.000 0.000 0.250
N1 N2 #3 C5 #8 H25 10 40 1 5 0 -53.509 0.007 0.000 0.000 0.250
N1 N2 #3 C5 #8 H35 10 40 1 5 0 67.320 0.009 0.000 0.000 0.250
N1 C1 #4 C2 #5 C3 10 3 2 2 1 -1.789 0.476 0.095 1.583 0.380
N1 C1 #4 C2 #5 H2 10 3 2 5 1 179.054 0.001 0.000 1.395 0.227
N1 C11 #9 C21 #10 C31 10 37 37 37 0 -179.171 0.001 0.000 7.000 0.000
N1 C11 #9 C21 #10 H21 10 37 37 5 0 2.828 0.017 0.000 7.000 0.000
N1 C11 #9 C61 #14 C51 10 37 37 37 0 179.069 0.002 0.000 7.000 0.000
N1 C11 #9 C61 #14 H61 10 37 37 5 0 1.371 0.004 0.000 7.000 0.000
N2 N1 #2 C1 #4 C2 40 10 3 2 2 2.419 0.011 0.000 6.000 0.000
N2 N1 #2 C11 #9 C21 40 10 37 37 0 19.875 0.693 0.000 6.000 0.000
N2 N1 #2 C11 #9 C61 40 10 37 37 0 -158.184 0.829 0.000 6.000 0.000
N2 C3 #6 C2 #5 C1 40 2 2 3 0 0.455 0.001 0.000 12.000 0.000
N2 C3 #6 C2 #5 H2 40 2 2 5 0 179.572 0.001 0.000 12.000 0.000
N2 C3 #6 C4 #7 H14 40 2 1 5 0 -54.245 0.000 0.000 0.000 0.000
N2 C3 #6 C4 #7 H24 40 2 1 5 0 66.092 0.000 0.000 0.000 0.000
N2 C3 #6 C4 #7 H34 40 2 1 5 0 -173.928 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #3 C3 3 10 40 2 0 -2.167 0.000 0.000 0.000 0.000
C1 N1 #2 N2 #3 C5 3 10 40 1 0 -135.468 0.000 0.000 0.000 0.000
C1 N1 #2 C11 #9 C21 3 10 37 37 0 -129.426 3.580 0.000 6.000 0.000
C1 N1 #2 C11 #9 C61 3 10 37 37 0 52.516 3.778 0.000 6.000 0.000
C1 C2 #5 C3 #6 C4 3 2 2 1 0 -179.921 0.000 0.000 12.000 0.000
C2 C1 #4 N1 #2 C11 2 3 10 37 2 154.440 1.117 0.000 6.000 0.000
C2 C3 #6 N2 #3 C5 2 2 40 1 0 131.459 2.078 0.000 3.700 0.000
C2 C3 #6 C4 #7 H14 2 2 1 5 0 126.163 -0.686 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H24 2 2 1 5 0 -113.500 -0.714 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H34 2 2 1 5 0 6.479 -0.026 0.501 -0.410 -0.535
C3 N2 #3 N1 #2 C11 2 40 10 37 0 -156.650 0.000 0.000 0.000 0.000
C3 N2 #3 C5 #8 H15 2 40 1 5 0 60.755 0.000 0.000 0.000 0.250
C3 N2 #3 C5 #8 H25 2 40 1 5 0 179.637 0.000 0.000 0.000 0.250
C3 N2 #3 C5 #8 H35 2 40 1 5 0 -59.534 0.000 0.000 0.000 0.250
C4 C3 #6 N2 #3 C5 1 2 40 1 0 -48.179 2.055 0.000 3.700 0.000
C4 C3 #6 C2 #5 H2 1 2 2 5 0 -0.803 0.002 0.000 12.000 0.000
C5 N2 #3 N1 #2 C11 1 40 10 37 0 70.049 0.000 0.000 0.000 0.000
C11 C21 #10 C31 #11 C41 37 37 37 37 0 0.495 0.001 0.000 7.000 0.000
C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.059 0.002 0.000 7.000 0.000
C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000
C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C21 C11 #9 C61 #14 C51 37 37 37 37 0 0.961 0.002 0.000 7.000 0.000
C21 C11 #9 C61 #14 H61 37 37 37 5 0 -176.737 0.023 0.000 7.000 0.000
C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000
C21 C31 #11 C41 #12 H41 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000
C31 C21 #10 C11 #9 C61 37 37 37 37 0 -1.054 0.002 0.000 7.000 0.000
C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.272 0.000 0.000 7.000 0.000
C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.405 0.001 0.000 7.000 0.000
C41 C31 #11 C21 #10 H21 37 37 37 5 0 178.530 0.005 0.000 7.000 0.000
C41 C51 #13 C61 #14 H61 37 37 37 5 0 177.450 0.014 0.000 7.000 0.000
C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000
C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.054 0.002 0.000 7.000 0.000
C61 C51 #13 C41 #12 H41 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000
H21 C21 #10 C31 #11 H31 5 37 37 5 0 -1.023 0.002 0.000 7.000 0.000
H31 C31 #11 C41 #12 H41 5 37 37 5 0 -0.322 0.000 0.000 7.000 0.000
H41 C41 #12 C51 #13 H51 5 37 37 5 0 -0.538 0.001 0.000 7.000 0.000
H51 C51 #13 C61 #14 H61 5 37 37 5 0 -2.228 0.011 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 14.2867
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
41.958 25.861 55.260 -29.399 8.616 7.481
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #3 S1 #1 3.948 -0.044 0.408 -0.452 11.577 4.358 0.119
C3 #6 S1 #1 3.858 0.105 0.760 -0.656 0.925 4.459 0.128
C4 #7 S1 #1 5.245 -0.061 0.011 -0.071 -3.294 4.372 0.118
C4 #7 N1 #2 3.695 -0.059 0.145 -0.204 -1.443 3.914 0.070
C4 #7 C1 #4 3.720 -0.055 0.150 -0.204 3.886 3.961 0.068
C5 #8 S1 #1 5.085 -0.071 0.016 -0.088 -9.071 4.372 0.118
C5 #8 C1 #4 3.504 0.009 0.310 -0.301 11.008 3.961 0.068
C5 #8 C2 #5 3.492 0.080 0.444 -0.364 -3.520 4.075 0.067
C5 #8 C4 #7 3.082 0.577 1.242 -0.665 4.057 3.938 0.068
C11 #9 S1 #1 3.392 1.644 3.147 -1.503 -3.217 4.459 0.128
C11 #9 C2 #5 3.671 0.029 0.351 -0.323 -1.062 4.193 0.068
C11 #9 C3 #6 3.567 0.103 0.491 -0.388 -0.308 4.193 0.068
C11 #9 C5 #8 3.103 0.843 1.620 -0.777 3.411 4.075 0.067
C21 #10 S1 #1 4.625 -0.121 0.080 -0.201 4.049 4.459 0.128
C21 #10 N2 #3 2.871 2.121 3.386 -1.264 6.256 4.055 0.068
C21 #10 C1 #4 3.660 -0.007 0.271 -0.278 -4.286 4.095 0.067
C21 #10 C2 #5 4.523 -0.057 0.025 -0.082 1.477 4.193 0.068
C21 #10 C3 #6 4.107 -0.067 0.088 -0.155 0.458 4.193 0.068
C21 #10 C5 #8 3.316 0.291 0.799 -0.508 -5.463 4.075 0.067
C31 #11 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068
C31 #11 N2 #3 4.257 -0.063 0.036 -0.099 5.657 4.055 0.068
C31 #11 C5 #8 4.529 -0.050 0.017 -0.067 -4.015 4.075 0.067
C41 #12 N1 #2 4.243 -0.063 0.038 -0.101 1.822 4.055 0.068
C41 #12 C11 #9 2.819 3.645 5.400 -1.755 -1.524 4.193 0.068
C51 #13 S1 #1 4.593 -0.123 0.087 -0.211 4.077 4.459 0.128
C51 #13 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068
C51 #13 C1 #4 4.515 -0.052 0.019 -0.070 -4.644 4.095 0.067
C51 #13 C21 #10 2.780 4.162 6.075 -1.913 1.980 4.193 0.068
C61 #14 S1 #1 3.387 1.681 3.199 -1.518 5.508 4.459 0.128
C61 #14 N2 #3 3.726 -0.040 0.196 -0.236 4.839 4.055 0.068
C61 #14 C1 #4 3.167 0.682 1.391 -0.709 -4.943 4.095 0.067
C61 #14 C2 #5 4.553 -0.056 0.023 -0.079 1.467 4.193 0.068
C61 #14 C3 #6 4.720 -0.048 0.015 -0.062 0.399 4.193 0.068
C61 #14 C5 #8 4.222 -0.063 0.042 -0.105 -4.304 4.075 0.067
C61 #14 C31 #11 2.786 4.089 5.980 -1.891 1.976 4.193 0.068
H2 #15 S1 #1 3.057 0.764 1.320 -0.557 -4.569 4.159 0.038
H2 #15 N1 #2 3.356 -0.025 0.063 -0.088 -1.722 3.563 0.030
H2 #15 N2 #3 3.321 -0.022 0.072 -0.094 -5.420 3.563 0.030
H2 #15 C4 #7 2.892 0.154 0.387 -0.232 1.755 3.599 0.028
H14 #16 N2 #3 2.802 0.234 0.517 -0.282 0.000 3.563 0.030
H14 #16 C2 #5 3.249 0.030 0.164 -0.134 0.000 3.793 0.025
H14 #16 C5 #8 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028
H24 #17 N2 #3 2.885 0.143 0.377 -0.234 0.000 3.563 0.030
H24 #17 C2 #5 3.187 0.053 0.205 -0.152 0.000 3.793 0.025
H24 #17 C5 #8 2.917 0.132 0.352 -0.220 0.000 3.599 0.028
H34 #18 N2 #3 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030
H34 #18 C2 #5 2.666 0.831 1.310 -0.479 0.000 3.793 0.025
H34 #18 H2 #15 2.612 0.006 0.106 -0.099 0.000 2.970 0.022
H15 #19 N1 #2 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030
H15 #19 C2 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H15 #19 C3 #6 2.778 0.517 0.886 -0.369 0.000 3.793 0.025
H15 #19 C4 #7 2.836 0.214 0.477 -0.263 0.000 3.599 0.028
H15 #19 C11 #9 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025
H15 #19 C21 #10 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025
H15 #19 H14 #16 2.847 -0.020 0.037 -0.057 0.000 2.970 0.022
H15 #19 H24 #17 2.508 0.041 0.170 -0.130 0.000 2.970 0.022
H25 #20 N1 #2 2.686 0.432 0.802 -0.370 0.000 3.563 0.030
H25 #20 C3 #6 3.395 -0.004 0.098 -0.101 0.000 3.793 0.025
H25 #20 C11 #9 2.820 0.428 0.763 -0.335 0.000 3.793 0.025
H25 #20 C21 #10 2.784 0.503 0.866 -0.363 0.000 3.793 0.025
H25 #20 C31 #11 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025
H25 #20 C61 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025
H35 #21 N1 #2 2.773 0.276 0.578 -0.302 0.000 3.563 0.030
H35 #21 C1 #4 3.615 -0.027 0.029 -0.057 0.000 3.633 0.027
H35 #21 C2 #5 3.586 -0.021 0.050 -0.071 0.000 3.793 0.025
H35 #21 C3 #6 2.777 0.519 0.889 -0.369 0.000 3.793 0.025
H35 #21 C4 #7 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028
H35 #21 C11 #9 3.590 -0.021 0.049 -0.070 0.000 3.793 0.025
H35 #21 H24 #17 2.967 -0.022 0.022 -0.043 0.000 2.970 0.022
H21 #22 N1 #2 2.696 0.411 0.773 -0.362 -2.136 3.563 0.030
H21 #22 N2 #3 2.557 0.796 1.303 -0.507 -9.345 3.563 0.030
H21 #22 C1 #4 3.876 -0.024 0.012 -0.036 5.400 3.633 0.027
H21 #22 C3 #6 3.728 -0.024 0.031 -0.055 -0.504 3.793 0.025
H21 #22 C5 #8 3.003 0.072 0.253 -0.182 6.021 3.599 0.028
H21 #22 C41 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H21 #22 C51 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025
H21 #22 C61 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H21 #22 H25 #20 2.618 0.005 0.103 -0.098 0.000 2.970 0.022
H31 #23 C11 #9 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025
H31 #23 C51 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H31 #23 C61 #14 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H31 #23 H21 #22 2.460 0.066 0.212 -0.147 2.233 2.970 0.022
H41 #24 C11 #9 3.905 -0.024 0.017 -0.041 1.473 3.793 0.025
H41 #24 C21 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H41 #24 C61 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H41 #24 H31 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H51 #25 C11 #9 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025
H51 #25 C21 #10 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025
H51 #25 C31 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H51 #25 H41 #24 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H61 #26 S1 #1 2.894 1.434 2.225 -0.790 -6.430 4.159 0.038
H61 #26 N1 #2 2.712 0.380 0.729 -0.349 -2.124 3.563 0.030
H61 #26 C1 #4 3.031 0.071 0.249 -0.178 6.881 3.633 0.027
H61 #26 C21 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H61 #26 C31 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025
H61 #26 C41 #12 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025
H61 #26 H51 #25 2.450 0.072 0.222 -0.151 2.242 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE 981051409
New Structure Name/Conformational Index: DARZEB
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N=N N3 #3 NN=N C4 #4 CR
C41 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 CB C81 #10 CB C31 #11 CR C32 #12 CR
O4 #13 OR H31 #14 HC H32 #15 HC H33 #16 HC
H34 #17 HC H35 #18 HC H41 #19 HC H42 #20 HOR
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 1
C41 #5 37 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 37 C81 #10 37 C31 #11 1 C32 #12 1
O4 #13 6 H31 #14 5 H32 #15 5 H33 #16 5
H34 #17 5 H35 #18 5 H41 #19 5 H42 #20 21
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C41 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C81 #10 0.000 C31 #11 0.000 C32 #12 0.000
O4 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.179 N2 #2 -0.062 N3 #3 -0.538 C4 #4 0.724
C41 #5 -0.143 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.150 C81 #10 0.179 C31 #11 0.300 C32 #12 0.000
O4 #13 -0.680 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.400
H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.51090
Bond Stretching 1.79228
Angle Bending 9.87118
Out-of-Plane Bending -0.80535
Stretch-Bend 0.49154
Bond Torsion
Rotatable Bonds -0.80607
Ring Bonds 2.41800
Total Torsion 1.61193
Nonbonded
vdW Repulsion 51.00584
vdW Attraction -25.13056
Net vdW 25.87528
Electrostatic -41.34777
RMS gradient = 3.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 9 0 1.253 1.243 0.010 0.055 7.256
N1 #1 C81 #10 9 37 1 1.406 1.393 0.013 0.061 5.529
N2 #2 N3 #3 9 10 0 1.372 1.347 0.025 0.198 4.480
N3 #3 C4 #4 10 1 0 1.448 1.436 0.012 0.044 4.664
N3 #3 C31 #11 10 1 0 1.461 1.436 0.025 0.192 4.664
C4 #4 C41 #5 1 37 0 1.488 1.486 0.002 0.001 4.957
C4 #4 O4 #13 1 6 0 1.413 1.418 -0.005 0.010 5.047
C4 #4 H41 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C41 #5 C5 #6 37 37 0 1.401 1.374 0.027 0.270 5.573
C41 #5 C81 #10 37 37 0 1.394 1.374 0.020 0.153 5.573
C5 #6 C6 #7 37 37 0 1.394 1.374 0.020 0.154 5.573
C5 #6 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.154 5.573
C6 #7 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #8 C8 #9 37 37 0 1.397 1.374 0.023 0.204 5.573
C7 #8 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #9 C81 #10 37 37 0 1.398 1.374 0.024 0.228 5.573
C8 #9 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306
C31 #11 C32 #12 1 1 0 1.520 1.508 0.012 0.042 4.258
C31 #11 H31 #14 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #11 H32 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C32 #12 H33 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C32 #12 H34 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C32 #12 H35 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
O4 #13 H42 #20 6 21 0 0.974 0.972 0.002 0.002 7.794
TOTAL BOND STRAIN ENERGY = 1.7923
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C81 9 9 37 1 120.293 108.014 12.279 4.222 1.397
N1 N2 #2 N3 9 9 10 0 120.269 109.154 11.115 3.792 1.518
N2 N3 #3 C4 9 10 1 0 119.871 117.005 2.866 0.200 1.132
N2 N3 #3 C31 9 10 1 0 114.886 117.005 -2.119 0.113 1.132
C4 N3 #3 C31 1 10 1 0 118.912 117.909 1.003 0.024 1.117
N3 C4 #4 C41 10 1 37 0 110.275 110.423 -0.148 0.001 1.107
N3 C4 #4 O4 10 1 6 0 107.386 108.568 -1.182 0.044 1.432
N3 C4 #4 H41 10 1 5 0 109.681 107.646 2.035 0.066 0.740
C41 C4 #4 O4 37 1 6 0 109.352 107.978 1.374 0.036 0.878
C41 C4 #4 H41 37 1 5 0 110.290 109.491 0.799 0.009 0.627
O4 C4 #4 H41 6 1 5 0 109.807 108.577 1.230 0.026 0.781
C4 C41 #5 C5 1 37 37 0 123.319 120.419 2.900 0.145 0.803
C4 C41 #5 C81 1 37 37 0 115.891 120.419 -4.528 0.372 0.803
C5 C41 #5 C81 37 37 37 0 120.779 119.977 0.802 0.009 0.669
C41 C5 #6 C6 37 37 37 0 119.782 119.977 -0.195 0.001 0.669
C41 C5 #6 H5 37 37 5 0 120.328 120.571 -0.243 0.001 0.563
C6 C5 #6 H5 37 37 5 0 119.890 120.571 -0.681 0.006 0.563
C5 C6 #7 C7 37 37 37 0 119.905 119.977 -0.072 0.000 0.669
C5 C6 #7 H6 37 37 5 0 120.065 120.571 -0.506 0.003 0.563
C7 C6 #7 H6 37 37 5 0 120.030 120.571 -0.541 0.004 0.563
C6 C7 #8 C8 37 37 37 0 119.962 119.977 -0.015 0.000 0.669
C6 C7 #8 H7 37 37 5 0 120.095 120.571 -0.476 0.003 0.563
C8 C7 #8 H7 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C7 C8 #9 C81 37 37 37 0 120.660 119.977 0.683 0.007 0.669
C7 C8 #9 H8 37 37 5 0 119.783 120.571 -0.788 0.008 0.563
C81 C8 #9 H8 37 37 5 0 119.556 120.571 -1.015 0.013 0.563
N1 C81 #10 C41 9 37 37 1 121.798 121.003 0.795 0.013 0.974
N1 C81 #10 C8 9 37 37 1 119.258 121.003 -1.745 0.066 0.974
C41 C81 #10 C8 37 37 37 0 118.905 119.977 -1.072 0.017 0.669
N3 C31 #11 C32 10 1 1 0 112.979 109.960 3.019 0.205 1.050
N3 C31 #11 H31 10 1 5 0 108.211 107.646 0.565 0.005 0.740
N3 C31 #11 H32 10 1 5 0 108.786 107.646 1.140 0.021 0.740
C32 C31 #11 H31 1 1 5 0 108.219 110.549 -2.330 0.077 0.636
C32 C31 #11 H32 1 1 5 0 110.978 110.549 0.429 0.003 0.636
H31 C31 #11 H32 5 1 5 0 107.485 108.836 -1.351 0.021 0.516
C31 C32 #12 H33 1 1 5 0 110.934 110.549 0.385 0.002 0.636
C31 C32 #12 H34 1 1 5 0 110.192 110.549 -0.357 0.002 0.636
C31 C32 #12 H35 1 1 5 0 111.647 110.549 1.098 0.017 0.636
H33 C32 #12 H34 5 1 5 0 108.318 108.836 -0.518 0.003 0.516
H33 C32 #12 H35 5 1 5 0 107.936 108.836 -0.900 0.009 0.516
H34 C32 #12 H35 5 1 5 0 107.685 108.836 -1.151 0.015 0.516
C4 O4 #13 H42 1 6 21 0 102.496 106.503 -4.007 0.287 0.793
TOTAL ANGLE STRAIN ENERGY = 9.8712
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C81 9 9 37 2 120.293 12.279 0.010 0.096 0.300
C81 N1 #1 N2 37 9 9 2 120.293 12.279 0.013 0.116 0.300
N1 N2 #2 N3 9 9 10 0 120.269 11.115 0.010 0.087 0.300
N3 N2 #2 N1 10 9 9 0 120.269 11.115 0.025 0.213 0.300
N2 N3 #3 C4 9 10 1 0 119.871 2.866 0.025 0.055 0.300
C4 N3 #3 N2 1 10 9 0 119.871 2.866 0.012 0.025 0.300
N2 N3 #3 C31 9 10 1 0 114.886 -2.119 0.025 -0.041 0.300
C31 N3 #3 N2 1 10 9 0 114.886 -2.119 0.025 -0.039 0.300
C4 N3 #3 C31 1 10 1 0 118.912 1.003 0.012 0.002 0.063
C31 N3 #3 C4 1 10 1 0 118.912 1.003 0.025 0.004 0.063
N3 C4 #4 C41 10 1 37 0 110.275 -0.148 0.012 -0.001 0.300
C41 C4 #4 N3 37 1 10 0 110.275 -0.148 0.002 0.000 0.300
N3 C4 #4 O4 10 1 6 0 107.386 -1.182 0.012 -0.010 0.300
O4 C4 #4 N3 6 1 10 0 107.386 -1.182 -0.005 0.005 0.300
N3 C4 #4 H41 10 1 5 0 109.681 2.035 0.012 0.016 0.261
H41 C4 #4 N3 5 1 10 0 109.681 2.035 0.001 0.000 0.043
C41 C4 #4 O4 37 1 6 0 109.352 1.374 0.002 0.001 0.160
O4 C4 #4 C41 6 1 37 0 109.352 1.374 -0.005 -0.005 0.310
C41 C4 #4 H41 37 1 5 0 110.290 0.799 0.002 0.001 0.287
H41 C4 #4 C41 5 1 37 0 110.290 0.799 0.001 0.000 0.074
O4 C4 #4 H41 6 1 5 0 109.807 1.230 -0.005 -0.007 0.436
H41 C4 #4 O4 5 1 6 0 109.807 1.230 0.001 0.000 0.013
C4 C41 #5 C5 1 37 37 0 123.319 2.900 0.002 0.005 0.485
C5 C41 #5 C4 37 37 1 0 123.319 2.900 0.027 0.060 0.311
C4 C41 #5 C81 1 37 37 0 115.891 -4.528 0.002 -0.008 0.485
C81 C41 #5 C4 37 37 1 0 115.891 -4.528 0.020 -0.071 0.311
C5 C41 #5 C81 37 37 37 0 120.779 0.802 0.027 -0.022 -0.411
C81 C41 #5 C5 37 37 37 0 120.779 0.802 0.020 -0.017 -0.411
C41 C5 #6 C6 37 37 37 0 119.782 -0.195 0.027 0.005 -0.411
C6 C5 #6 C41 37 37 37 0 119.782 -0.195 0.020 0.004 -0.411
C41 C5 #6 H5 37 37 5 0 120.328 -0.243 0.027 -0.004 0.250
H5 C5 #6 C41 5 37 37 0 120.328 -0.243 0.003 -0.001 0.279
C6 C5 #6 H5 37 37 5 0 119.890 -0.681 0.020 -0.009 0.250
H5 C5 #6 C6 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279
C5 C6 #7 C7 37 37 37 0 119.905 -0.072 0.020 0.001 -0.411
C7 C6 #7 C5 37 37 37 0 119.905 -0.072 0.020 0.001 -0.411
C5 C6 #7 H6 37 37 5 0 120.065 -0.506 0.020 -0.006 0.250
H6 C6 #7 C5 5 37 37 0 120.065 -0.506 0.003 -0.001 0.279
C7 C6 #7 H6 37 37 5 0 120.030 -0.541 0.020 -0.007 0.250
H6 C6 #7 C7 5 37 37 0 120.030 -0.541 0.003 -0.001 0.279
C6 C7 #8 C8 37 37 37 0 119.962 -0.015 0.020 0.000 -0.411
C8 C7 #8 C6 37 37 37 0 119.962 -0.015 0.023 0.000 -0.411
C6 C7 #8 H7 37 37 5 0 120.095 -0.476 0.020 -0.006 0.250
H7 C7 #8 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279
C8 C7 #8 H7 37 37 5 0 119.941 -0.630 0.023 -0.009 0.250
H7 C7 #8 C8 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279
C7 C8 #9 C81 37 37 37 0 120.660 0.683 0.023 -0.016 -0.411
C81 C8 #9 C7 37 37 37 0 120.660 0.683 0.024 -0.017 -0.411
C7 C8 #9 H8 37 37 5 0 119.783 -0.788 0.023 -0.011 0.250
H8 C8 #9 C7 5 37 37 0 119.783 -0.788 0.003 -0.002 0.279
C81 C8 #9 H8 37 37 5 0 119.556 -1.015 0.024 -0.016 0.250
H8 C8 #9 C81 5 37 37 0 119.556 -1.015 0.003 -0.002 0.279
N1 C81 #10 C41 9 37 37 1 121.798 0.795 0.013 0.008 0.300
C41 C81 #10 N1 37 37 9 1 121.798 0.795 0.020 0.012 0.300
N1 C81 #10 C8 9 37 37 1 119.258 -1.745 0.013 -0.016 0.300
C8 C81 #10 N1 37 37 9 1 119.258 -1.745 0.024 -0.032 0.300
C41 C81 #10 C8 37 37 37 0 118.905 -1.072 0.020 0.022 -0.411
C8 C81 #10 C41 37 37 37 0 118.905 -1.072 0.024 0.027 -0.411
N3 C31 #11 C32 10 1 1 0 112.979 3.019 0.025 0.063 0.338
C32 C31 #11 N3 1 1 10 0 112.979 3.019 0.012 0.017 0.187
N3 C31 #11 H31 10 1 5 0 108.211 0.565 0.025 0.009 0.261
H31 C31 #11 N3 5 1 10 0 108.211 0.565 0.004 0.000 0.043
N3 C31 #11 H32 10 1 5 0 108.786 1.140 0.025 0.018 0.261
H32 C31 #11 N3 5 1 10 0 108.786 1.140 0.002 0.000 0.043
C32 C31 #11 H31 1 1 5 0 108.219 -2.330 0.012 -0.016 0.227
H31 C31 #11 C32 5 1 1 0 108.219 -2.330 0.004 -0.002 0.070
C32 C31 #11 H32 1 1 5 0 110.978 0.429 0.012 0.003 0.227
H32 C31 #11 C32 5 1 1 0 110.978 0.429 0.002 0.000 0.070
H31 C31 #11 H32 5 1 5 0 107.485 -1.351 0.004 -0.001 0.115
H32 C31 #11 H31 5 1 5 0 107.485 -1.351 0.002 -0.001 0.115
C31 C32 #12 H33 1 1 5 0 110.934 0.385 0.012 0.003 0.227
H33 C32 #12 C31 5 1 1 0 110.934 0.385 0.002 0.000 0.070
C31 C32 #12 H34 1 1 5 0 110.192 -0.357 0.012 -0.002 0.227
H34 C32 #12 C31 5 1 1 0 110.192 -0.357 0.001 0.000 0.070
C31 C32 #12 H35 1 1 5 0 111.647 1.098 0.012 0.007 0.227
H35 C32 #12 C31 5 1 1 0 111.647 1.098 0.001 0.000 0.070
H33 C32 #12 H34 5 1 5 0 108.318 -0.518 0.002 0.000 0.115
H34 C32 #12 H33 5 1 5 0 108.318 -0.518 0.001 0.000 0.115
H33 C32 #12 H35 5 1 5 0 107.936 -0.900 0.002 -0.001 0.115
H35 C32 #12 H33 5 1 5 0 107.936 -0.900 0.001 0.000 0.115
H34 C32 #12 H35 5 1 5 0 107.685 -1.151 0.001 0.000 0.115
H35 C32 #12 H34 5 1 5 0 107.685 -1.151 0.001 0.000 0.115
C4 O4 #13 H42 1 6 21 0 102.496 -4.007 -0.005 0.013 0.256
H42 O4 #13 C4 21 6 1 0 102.496 -4.007 0.002 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4915
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N3 C4 C31 #11 9 10 1 1 25.412 -0.283 -0.020
N2 N3 C31 C4 #4 9 10 1 1 -24.218 -0.257 -0.020
C4 N3 C31 N2 #2 1 10 1 9 25.157 -0.277 -0.020
C4 C41 C5 C81 #10 1 37 37 37 -1.106 0.001 0.040
C4 C41 C81 C5 #6 1 37 37 37 1.028 0.001 0.040
C5 C41 C81 C4 #4 37 37 37 1 -1.076 0.001 0.040
C41 C5 C6 H5 #21 37 37 37 5 0.267 0.000 0.015
C41 C5 H5 C6 #7 37 37 5 37 -0.269 0.000 0.015
C6 C5 H5 C41 #5 37 37 5 37 0.267 0.000 0.015
C5 C6 C7 H6 #22 37 37 37 5 0.285 0.000 0.015
C5 C6 H6 C7 #8 37 37 5 37 -0.285 0.000 0.015
C7 C6 H6 C5 #6 37 37 5 37 0.285 0.000 0.015
C6 C7 C8 H7 #23 37 37 37 5 0.469 0.000 0.015
C6 C7 H7 C8 #9 37 37 5 37 -0.470 0.000 0.015
C8 C7 H7 C6 #7 37 37 5 37 0.469 0.000 0.015
C7 C8 C81 H8 #24 37 37 37 5 0.267 0.000 0.015
C7 C8 H8 C81 #10 37 37 5 37 -0.264 0.000 0.015
C81 C8 H8 C7 #8 37 37 5 37 0.264 0.000 0.015
N1 C81 C41 C8 #9 9 37 37 37 -2.010 0.003 0.035
N1 C81 C8 C41 #5 9 37 37 37 1.958 0.003 0.035
C41 C81 C8 N1 #1 37 37 37 9 -1.951 0.003 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8053
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 9 9 10 1 0 -27.952 1.318 0.000 6.000 0.000
N1 N2 #2 N3 #3 C31 9 9 10 1 0 -179.720 0.000 0.000 6.000 0.000
N1 C81 #10 C41 #5 C4 9 37 37 1 0 -1.850 0.007 0.000 7.000 0.000
N1 C81 #10 C41 #5 C5 9 37 37 37 0 176.954 0.020 0.000 7.000 0.000
N1 C81 #10 C8 #9 C7 9 37 37 37 0 -177.773 0.011 0.000 7.000 0.000
N1 C81 #10 C8 #9 H8 9 37 37 5 0 1.920 0.008 0.000 7.000 0.000
N2 N1 #1 C81 #10 C41 9 9 37 37 1 16.741 0.149 0.000 1.800 0.000
N2 N1 #1 C81 #10 C8 9 9 37 37 1 -165.563 0.112 0.000 1.800 0.000
N2 N3 #3 C4 #4 C41 9 10 1 37 0 39.481 0.079 0.000 0.000 0.300
N2 N3 #3 C4 #4 O4 9 10 1 6 0 -79.586 0.072 0.000 0.000 0.300
N2 N3 #3 C4 #4 H41 9 10 1 5 0 161.132 0.067 0.000 0.000 0.300
N2 N3 #3 C31 #11 C32 9 10 1 1 0 -139.095 0.231 0.000 0.000 0.300
N2 N3 #3 C31 #11 H31 9 10 1 5 0 -19.292 0.230 0.000 0.000 0.300
N2 N3 #3 C31 #11 H32 9 10 1 5 0 97.196 0.205 0.000 0.000 0.300
N3 N2 #2 N1 #1 C81 10 9 9 37 0 -1.786 0.012 0.000 12.000 0.000
N3 C4 #4 C41 #5 C5 10 1 37 37 0 157.543 0.062 0.000 0.000 0.200
N3 C4 #4 C41 #5 C81 10 1 37 37 0 -23.686 0.132 0.000 0.000 0.200
N3 C4 #4 O4 #13 H42 10 1 6 21 0 37.039 0.064 0.000 0.000 0.200
N3 C31 #11 C32 #12 H33 10 1 1 5 0 54.574 0.009 0.000 0.000 0.427
N3 C31 #11 C32 #12 H34 10 1 1 5 0 174.522 0.009 0.000 0.000 0.427
N3 C31 #11 C32 #12 H35 10 1 1 5 0 -65.861 0.010 0.000 0.000 0.427
C4 N3 #3 C31 #11 C32 1 10 1 1 0 68.850 0.016 0.000 0.000 0.300
C4 N3 #3 C31 #11 H31 1 10 1 5 0 -171.348 0.039 0.000 0.000 0.779
C4 N3 #3 C31 #11 H32 1 10 1 5 0 -54.860 0.014 0.000 0.000 0.779
C4 C41 #5 C5 #6 C6 1 37 37 37 0 179.695 0.000 0.000 7.000 0.000
C4 C41 #5 C5 #6 H5 1 37 37 5 0 0.004 0.000 0.000 7.000 0.000
C4 C41 #5 C81 #10 C8 1 37 37 37 0 -179.554 0.000 0.000 7.000 0.000
C41 C4 #4 N3 #3 C31 37 1 10 1 0 -169.874 0.021 0.000 0.000 0.300
C41 C4 #4 O4 #13 H42 37 1 6 21 0 -82.620 1.542 0.712 1.320 -0.507
C41 C5 #6 C6 #7 C7 37 37 37 37 0 -0.444 0.000 0.000 7.000 0.000
C41 C5 #6 C6 #7 H6 37 37 37 5 0 179.885 0.000 0.000 7.000 0.000
C41 C81 #10 C8 #9 C7 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000
C41 C81 #10 C8 #9 H8 37 37 37 5 0 179.683 0.000 0.000 7.000 0.000
C5 C41 #5 C4 #4 O4 37 37 1 6 0 -84.593 0.054 0.000 0.000 0.150
C5 C41 #5 C4 #4 H41 37 37 1 5 0 36.254 -0.014 0.000 -0.420 0.391
C5 C41 #5 C81 #10 C8 37 37 37 37 0 -0.750 0.001 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.763 0.000 0.000 7.000 0.000
C6 C5 #6 C41 #5 C81 37 37 37 37 0 0.982 0.002 0.000 7.000 0.000
C6 C7 #8 C8 #9 C81 37 37 37 37 0 0.537 0.001 0.000 7.000 0.000
C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.156 0.002 0.000 7.000 0.000
C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.247 0.001 0.000 7.000 0.000
C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000
C81 C41 #5 C4 #4 O4 37 37 1 6 0 94.177 0.091 0.000 0.000 0.150
C81 C41 #5 C4 #4 H41 37 37 1 5 0 -144.975 0.108 0.000 -0.420 0.391
C81 C41 #5 C5 #6 H5 37 37 37 5 0 -178.708 0.004 0.000 7.000 0.000
C81 C8 #9 C7 #8 H7 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C31 N3 #3 C4 #4 O4 1 10 1 6 0 71.058 0.024 0.000 0.000 0.300
C31 N3 #3 C4 #4 H41 1 10 1 5 0 -48.223 0.072 0.000 0.000 0.779
H31 C31 #11 C32 #12 H33 5 1 1 5 0 -65.224 -0.935 0.284 -1.386 0.314
H31 C31 #11 C32 #12 H34 5 1 1 5 0 54.725 -0.694 0.284 -1.386 0.314
H31 C31 #11 C32 #12 H35 5 1 1 5 0 174.341 -0.006 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H33 5 1 1 5 0 177.068 -0.002 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H34 5 1 1 5 0 -62.984 -0.892 0.284 -1.386 0.314
H32 C31 #11 C32 #12 H35 5 1 1 5 0 56.633 -0.744 0.284 -1.386 0.314
H41 C4 #4 O4 #13 H42 5 1 6 21 0 156.239 0.098 0.596 -0.276 0.346
H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.423 0.000 0.000 7.000 0.000
H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.092 0.000 0.000 7.000 0.000
H7 C7 #8 C8 #9 H8 5 37 37 5 0 0.303 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.6119
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-16.279 25.875 51.006 -25.131 -41.348 -0.806
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.788 1.758 2.906 -1.149 -11.366 3.867 0.069
C41 #5 N2 #2 2.794 2.504 3.884 -1.380 0.779 4.015 0.066
C5 #6 N1 #1 3.725 -0.046 0.170 -0.216 1.771 4.015 0.066
C5 #6 N2 #2 4.190 -0.062 0.038 -0.100 0.728 4.015 0.066
C5 #6 N3 #3 3.710 -0.036 0.207 -0.243 5.348 4.055 0.068
C6 #7 N1 #1 4.211 -0.061 0.036 -0.097 2.092 4.015 0.066
C6 #7 C4 #4 3.806 -0.051 0.157 -0.208 -7.011 4.075 0.067
C7 #8 N1 #1 3.704 -0.042 0.183 -0.225 1.781 4.015 0.066
C7 #8 C4 #4 4.270 -0.062 0.036 -0.098 -8.342 4.075 0.067
C7 #8 C41 #5 2.785 4.101 5.996 -1.895 1.891 4.193 0.068
C8 #9 N2 #2 3.553 0.008 0.303 -0.294 0.643 4.015 0.066
C8 #9 N3 #3 4.034 -0.068 0.073 -0.141 6.565 4.055 0.068
C8 #9 C4 #4 3.736 -0.037 0.197 -0.234 -7.139 4.075 0.067
C8 #9 C5 #6 2.787 4.072 5.958 -1.886 1.975 4.193 0.068
C81 #10 N3 #3 2.655 4.707 6.786 -2.078 -8.872 4.055 0.068
C81 #10 C6 #7 2.806 3.803 5.606 -1.804 -2.341 4.193 0.068
C31 #11 N1 #1 3.557 -0.041 0.197 -0.239 -3.709 3.867 0.069
C31 #11 C41 #5 3.771 -0.044 0.176 -0.221 -2.807 4.075 0.067
C31 #11 C81 #10 4.112 -0.066 0.059 -0.125 4.286 4.075 0.067
C32 #12 N2 #2 3.615 -0.053 0.162 -0.215 0.000 3.867 0.069
C32 #12 C4 #4 3.141 0.423 1.011 -0.588 0.000 3.938 0.068
C32 #12 C41 #5 4.371 -0.057 0.027 -0.084 0.000 4.075 0.067
O4 #13 N1 #1 3.377 -0.040 0.215 -0.256 11.796 3.682 0.073
O4 #13 N2 #2 3.029 0.255 0.772 -0.517 3.410 3.682 0.073
O4 #13 C5 #6 3.206 0.268 0.743 -0.475 7.802 3.936 0.063
O4 #13 C6 #7 4.428 -0.044 0.013 -0.058 7.564 3.936 0.063
O4 #13 C8 #9 4.411 -0.045 0.014 -0.059 7.592 3.936 0.063
O4 #13 C81 #10 3.189 0.296 0.788 -0.492 -9.360 3.936 0.063
O4 #13 C31 #11 2.995 0.456 1.062 -0.606 -16.692 3.771 0.068
O4 #13 C32 #12 3.885 -0.065 0.046 -0.112 0.000 3.771 0.068
H31 #14 N1 #1 3.665 -0.029 0.016 -0.045 0.000 3.489 0.031
H31 #14 N2 #2 2.420 1.216 1.878 -0.661 0.000 3.489 0.031
H31 #14 C4 #4 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H32 #15 N2 #2 2.943 0.060 0.248 -0.188 0.000 3.489 0.031
H32 #15 C4 #4 2.736 0.365 0.697 -0.332 0.000 3.599 0.028
H32 #15 O4 #13 2.683 0.180 0.465 -0.284 0.000 3.325 0.035
H33 #16 N2 #2 3.689 -0.028 0.015 -0.043 0.000 3.489 0.031
H33 #16 N3 #3 2.723 0.358 0.697 -0.339 0.000 3.563 0.030
H33 #16 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H33 #16 H31 #14 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H33 #16 H32 #15 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H34 #17 N3 #3 3.421 -0.028 0.050 -0.078 0.000 3.563 0.030
H34 #17 H31 #14 2.434 0.082 0.239 -0.157 0.000 2.970 0.022
H34 #17 H32 #15 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H35 #18 N3 #3 2.818 0.214 0.486 -0.272 0.000 3.563 0.030
H35 #18 C4 #4 2.939 0.114 0.324 -0.209 0.000 3.599 0.028
H35 #18 O4 #13 3.623 -0.029 0.012 -0.040 0.000 3.325 0.035
H35 #18 H31 #14 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H35 #18 H32 #15 2.509 0.040 0.169 -0.129 0.000 2.970 0.022
H41 #19 N1 #1 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031
H41 #19 N2 #2 3.323 -0.028 0.058 -0.086 0.000 3.489 0.031
H41 #19 C5 #6 2.727 0.645 1.060 -0.415 0.000 3.793 0.025
H41 #19 C81 #10 3.295 0.016 0.139 -0.123 0.000 3.793 0.025
H41 #19 C31 #11 2.702 0.431 0.790 -0.359 0.000 3.599 0.028
H41 #19 C32 #12 2.780 0.290 0.590 -0.299 0.000 3.599 0.028
H41 #19 H32 #15 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022
H41 #19 H33 #16 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H41 #19 H35 #18 2.248 0.297 0.559 -0.262 0.000 2.970 0.022
H42 #20 N2 #2 2.525 -0.018 0.021 -0.039 -3.198 2.561 0.018
H42 #20 N3 #3 2.223 0.023 0.119 -0.096 -23.585 2.602 0.017
H42 #20 C41 #5 2.648 0.292 0.611 -0.319 -5.299 3.403 0.031
H42 #20 C5 #6 3.710 -0.025 0.010 -0.036 -5.300 3.403 0.031
H42 #20 C81 #10 3.034 -0.002 0.130 -0.132 7.708 3.403 0.031
H42 #20 C31 #11 2.949 -0.008 0.123 -0.131 13.294 3.276 0.033
H42 #20 H32 #15 2.621 -0.017 0.047 -0.064 0.000 2.792 0.021
H42 #20 H41 #19 2.780 -0.021 0.022 -0.043 0.000 2.792 0.021
H5 #21 C4 #4 2.783 0.285 0.582 -0.297 9.540 3.599 0.028
H5 #21 C7 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H5 #21 C8 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H5 #21 C81 #10 3.414 -0.006 0.091 -0.098 1.931 3.793 0.025
H5 #21 O4 #13 3.296 -0.035 0.039 -0.075 -10.122 3.325 0.035
H5 #21 H41 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H6 #22 C41 #5 3.405 -0.005 0.094 -0.099 -1.552 3.793 0.025
H6 #22 C8 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #22 C81 #10 3.894 -0.024 0.018 -0.041 2.261 3.793 0.025
H6 #22 H5 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H7 #23 C41 #5 3.872 -0.024 0.019 -0.043 -1.823 3.793 0.025
H7 #23 C5 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H7 #23 C81 #10 3.411 -0.006 0.092 -0.098 1.932 3.793 0.025
H7 #23 H6 #22 2.483 0.053 0.191 -0.138 2.212 2.970 0.022
H8 #24 N1 #1 2.637 0.438 0.820 -0.382 -2.489 3.489 0.031
H8 #24 C41 #5 3.390 -0.003 0.099 -0.102 -1.558 3.793 0.025
H8 #24 C5 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #24 C6 #7 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #24 H7 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3- 981051409
New Structure Name/Conformational Index: DAVWEC
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR BR2 #2 BR C1 #3 C=OR C2 #4 CR
C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR
C7 #9 CR C8 #10 CR C9 #11 CR N1 #12 NO2
N2 #13 NO2 N3 #14 NO2 O1 #15 O=CR O2 #16 O2N
O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N
O7 #21 O2N H1 #22 HC H2 #23 HC H3 #24 HC
H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC
H8 #29 HC H9 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 BR2 #2 13 C1 #3 3 C2 #4 1
C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1
C7 #9 1 C8 #10 1 C9 #11 1 N1 #12 45
N2 #13 45 N3 #14 45 O1 #15 7 O2 #16 32
O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32
O7 #21 32 H1 #22 5 H2 #23 5 H3 #24 5
H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5
H8 #29 5 H9 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000
N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000
O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000
O7 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000
H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000
H8 #29 0.000 H9 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.110 BR2 #2 -0.110 C1 #3 0.448 C2 #4 0.439
C3 #5 -0.028 C4 #6 -0.028 C5 #7 0.378 C6 #8 0.301
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.800
N2 #13 0.800 N3 #14 0.800 O1 #15 -0.570 O2 #16 -0.520
O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520
O7 #21 -0.520 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000
H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000
H8 #29 0.000 H9 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -44.65650
Bond Stretching 9.57293
Angle Bending 8.32399
Out-of-Plane Bending 0.62829
Stretch-Bend 2.77081
Bond Torsion
Rotatable Bonds 0.49181
Ring Bonds 1.21290
Total Torsion 1.70471
Nonbonded
vdW Repulsion 120.98023
vdW Attraction -68.74217
Net vdW 52.23806
Electrostatic -119.89529
RMS gradient = 3.55E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C3 #5 13 2 0 1.903 1.854 0.049 0.535 3.413
BR2 #2 C4 #6 13 2 0 1.899 1.854 0.045 0.448 3.413
C1 #3 C2 #4 3 1 0 1.532 1.492 0.040 0.447 4.190
C1 #3 C6 #8 3 1 0 1.531 1.492 0.039 0.432 4.190
C1 #3 O1 #15 3 7 0 1.232 1.222 0.010 0.083 12.950
C2 #4 C3 #5 1 2 0 1.532 1.482 0.050 0.736 4.539
C2 #4 C7 #9 1 1 0 1.542 1.508 0.034 0.322 4.258
C2 #4 N1 #12 1 45 0 1.536 1.480 0.056 0.786 3.844
C3 #5 C4 #6 2 2 0 1.359 1.333 0.026 0.451 9.505
C4 #6 C5 #7 2 1 0 1.556 1.482 0.074 1.534 4.539
C5 #7 C6 #8 1 1 0 1.559 1.508 0.051 0.724 4.258
C5 #7 C8 #10 1 1 0 1.557 1.508 0.049 0.673 4.258
C5 #7 N2 #13 1 45 0 1.545 1.480 0.065 1.022 3.844
C6 #8 C9 #11 1 1 0 1.555 1.508 0.047 0.618 4.258
C6 #8 N3 #14 1 45 0 1.532 1.480 0.052 0.668 3.844
C7 #9 H1 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #9 H2 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #9 H3 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H4 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #10 H5 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #10 H6 #27 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #11 H7 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #11 H8 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #11 H9 #30 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #12 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420
N1 #12 O3 #17 45 32 0 1.239 1.233 0.006 0.022 9.420
N2 #13 O4 #18 45 32 0 1.236 1.233 0.003 0.006 9.420
N2 #13 O5 #19 45 32 0 1.235 1.233 0.002 0.003 9.420
N3 #14 O6 #20 45 32 0 1.238 1.233 0.005 0.018 9.420
N3 #14 O7 #21 45 32 0 1.234 1.233 0.001 0.000 9.420
TOTAL BOND STRAIN ENERGY = 9.5729
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 1 3 1 0 116.865 118.016 -1.151 0.034 1.151
C2 C1 #3 O1 1 3 7 0 120.748 124.410 -3.662 0.283 0.938
C6 C1 #3 O1 1 3 7 0 122.033 124.410 -2.377 0.118 0.938
C1 C2 #4 C3 3 1 2 0 112.255 104.829 7.426 0.765 0.667
C1 C2 #4 C7 3 1 1 0 108.181 107.517 0.664 0.007 0.777
C1 C2 #4 N1 3 1 45 0 104.962 104.281 0.681 0.012 1.221
C3 C2 #4 C7 2 1 1 0 113.517 109.445 4.072 0.260 0.736
C3 C2 #4 N1 2 1 45 0 108.122 103.978 4.144 0.450 1.232
C7 C2 #4 N1 1 1 45 0 109.437 105.028 4.409 0.494 1.197
BR1 C3 #5 C2 13 2 1 0 113.382 115.395 -2.013 0.087 0.964
BR1 C3 #5 C4 13 2 2 0 122.225 122.717 -0.492 0.005 0.867
C2 C3 #5 C4 1 2 2 0 124.393 122.141 2.252 0.074 0.672
BR2 C4 #6 C3 13 2 2 0 121.490 122.717 -1.227 0.029 0.867
BR2 C4 #6 C5 13 2 1 0 115.111 115.395 -0.284 0.002 0.964
C3 C4 #6 C5 2 2 1 0 123.399 122.141 1.258 0.023 0.672
C4 C5 #7 C6 2 1 1 0 109.426 109.445 -0.019 0.000 0.736
C4 C5 #7 C8 2 1 1 0 113.359 109.445 3.914 0.240 0.736
C4 C5 #7 N2 2 1 45 0 103.698 103.978 -0.280 0.002 1.232
C6 C5 #7 C8 1 1 1 0 110.494 109.608 0.886 0.015 0.851
C6 C5 #7 N2 1 1 45 0 110.910 105.028 5.882 0.871 1.197
C8 C5 #7 N2 1 1 45 0 108.773 105.028 3.745 0.358 1.197
C1 C6 #8 C5 3 1 1 0 112.068 107.517 4.551 0.342 0.777
C1 C6 #8 C9 3 1 1 0 108.296 107.517 0.779 0.010 0.777
C1 C6 #8 N3 3 1 45 0 107.034 104.281 2.753 0.199 1.221
C5 C6 #8 C9 1 1 1 0 111.402 109.608 1.794 0.059 0.851
C5 C6 #8 N3 1 1 45 0 112.647 105.028 7.619 1.442 1.197
C9 C6 #8 N3 1 1 45 0 105.013 105.028 -0.015 0.000 1.197
C2 C7 #9 H1 1 1 5 0 111.633 110.549 1.084 0.016 0.636
C2 C7 #9 H2 1 1 5 0 111.536 110.549 0.987 0.013 0.636
C2 C7 #9 H3 1 1 5 0 112.783 110.549 2.234 0.068 0.636
H1 C7 #9 H2 5 1 5 0 106.736 108.836 -2.100 0.051 0.516
H1 C7 #9 H3 5 1 5 0 106.883 108.836 -1.953 0.044 0.516
H2 C7 #9 H3 5 1 5 0 106.912 108.836 -1.924 0.042 0.516
C5 C8 #10 H4 1 1 5 0 113.560 110.549 3.011 0.124 0.636
C5 C8 #10 H5 1 1 5 0 112.378 110.549 1.829 0.046 0.636
C5 C8 #10 H6 1 1 5 0 111.255 110.549 0.706 0.007 0.636
H4 C8 #10 H5 5 1 5 0 105.445 108.836 -3.391 0.133 0.516
H4 C8 #10 H6 5 1 5 0 106.516 108.836 -2.320 0.062 0.516
H5 C8 #10 H6 5 1 5 0 107.229 108.836 -1.607 0.030 0.516
C6 C9 #11 H7 1 1 5 0 112.201 110.549 1.652 0.038 0.636
C6 C9 #11 H8 1 1 5 0 111.963 110.549 1.414 0.028 0.636
C6 C9 #11 H9 1 1 5 0 111.596 110.549 1.047 0.015 0.636
H7 C9 #11 H8 5 1 5 0 107.018 108.836 -1.818 0.038 0.516
H7 C9 #11 H9 5 1 5 0 106.708 108.836 -2.128 0.052 0.516
H8 C9 #11 H9 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
C2 N1 #12 O2 1 45 32 0 117.225 118.182 -0.957 0.025 1.260
C2 N1 #12 O3 1 45 32 0 118.091 118.182 -0.091 0.000 1.260
O2 N1 #12 O3 32 45 32 0 124.657 128.036 -3.379 0.376 1.467
C5 N2 #13 O4 1 45 32 0 118.363 118.182 0.181 0.001 1.260
C5 N2 #13 O5 1 45 32 0 116.384 118.182 -1.798 0.090 1.260
O4 N2 #13 O5 32 45 32 0 125.180 128.036 -2.856 0.268 1.467
C6 N3 #14 O6 1 45 32 0 117.171 118.182 -1.011 0.028 1.260
C6 N3 #14 O7 1 45 32 0 118.511 118.182 0.329 0.003 1.260
O6 N3 #14 O7 32 45 32 0 124.120 128.036 -3.916 0.507 1.467
TOTAL ANGLE STRAIN ENERGY = 8.3240
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 1 3 1 0 116.865 -1.151 0.040 -0.041 0.358
C6 C1 #3 C2 1 3 1 0 116.865 -1.151 0.039 -0.041 0.358
C2 C1 #3 O1 1 3 7 0 120.748 -3.662 0.040 -0.057 0.154
O1 C1 #3 C2 7 3 1 0 120.748 -3.662 0.010 -0.075 0.856
C6 C1 #3 O1 1 3 7 0 122.033 -2.377 0.039 -0.036 0.154
O1 C1 #3 C6 7 3 1 0 122.033 -2.377 0.010 -0.049 0.856
C1 C2 #4 C3 3 1 2 0 112.255 7.426 0.040 0.016 0.022
C3 C2 #4 C1 2 1 3 0 112.255 7.426 0.050 0.192 0.206
C1 C2 #4 C7 3 1 1 0 108.181 0.664 0.040 0.006 0.092
C7 C2 #4 C1 1 1 3 0 108.181 0.664 0.034 0.012 0.211
C1 C2 #4 N1 3 1 45 0 104.962 0.681 0.040 0.021 0.300
N1 C2 #4 C1 45 1 3 0 104.962 0.681 0.056 0.029 0.300
C3 C2 #4 C7 2 1 1 0 113.517 4.072 0.050 0.100 0.197
C7 C2 #4 C3 1 1 2 0 113.517 4.072 0.034 0.047 0.136
C3 C2 #4 N1 2 1 45 0 108.122 4.144 0.050 0.156 0.300
N1 C2 #4 C3 45 1 2 0 108.122 4.144 0.056 0.176 0.300
C7 C2 #4 N1 1 1 45 0 109.437 4.409 0.034 0.111 0.300
N1 C2 #4 C7 45 1 1 0 109.437 4.409 0.056 0.187 0.300
BR1 C3 #5 C2 13 2 1 0 113.382 -2.013 0.049 -0.124 0.500
C2 C3 #5 BR1 1 2 13 0 113.382 -2.013 0.050 -0.076 0.300
BR1 C3 #5 C4 13 2 2 0 122.225 -0.492 0.049 -0.030 0.500
C4 C3 #5 BR1 2 2 13 0 122.225 -0.492 0.026 -0.010 0.300
C2 C3 #5 C4 1 2 2 0 124.393 2.252 0.050 0.057 0.203
C4 C3 #5 C2 2 2 1 0 124.393 2.252 0.026 0.031 0.207
BR2 C4 #6 C3 13 2 2 0 121.490 -1.227 0.045 -0.069 0.500
C3 C4 #6 BR2 2 2 13 0 121.490 -1.227 0.026 -0.024 0.300
BR2 C4 #6 C5 13 2 1 0 115.111 -0.284 0.045 -0.016 0.500
C5 C4 #6 BR2 1 2 13 0 115.111 -0.284 0.074 -0.016 0.300
C3 C4 #6 C5 2 2 1 0 123.399 1.258 0.026 0.017 0.207
C5 C4 #6 C3 1 2 2 0 123.399 1.258 0.074 0.047 0.203
C4 C5 #7 C6 2 1 1 0 109.426 -0.019 0.074 -0.001 0.197
C6 C5 #7 C4 1 1 2 0 109.426 -0.019 0.051 0.000 0.136
C4 C5 #7 C8 2 1 1 0 113.359 3.914 0.074 0.143 0.197
C8 C5 #7 C4 1 1 2 0 113.359 3.914 0.049 0.066 0.136
C4 C5 #7 N2 2 1 45 0 103.698 -0.280 0.074 -0.016 0.300
N2 C5 #7 C4 45 1 2 0 103.698 -0.280 0.065 -0.014 0.300
C6 C5 #7 C8 1 1 1 0 110.494 0.886 0.051 0.023 0.206
C8 C5 #7 C6 1 1 1 0 110.494 0.886 0.049 0.023 0.206
C6 C5 #7 N2 1 1 45 0 110.910 5.882 0.051 0.227 0.300
N2 C5 #7 C6 45 1 1 0 110.910 5.882 0.065 0.287 0.300
C8 C5 #7 N2 1 1 45 0 108.773 3.745 0.049 0.139 0.300
N2 C5 #7 C8 45 1 1 0 108.773 3.745 0.065 0.183 0.300
C1 C6 #8 C5 3 1 1 0 112.068 4.551 0.039 0.041 0.092
C5 C6 #8 C1 1 1 3 0 112.068 4.551 0.051 0.123 0.211
C1 C6 #8 C9 3 1 1 0 108.296 0.779 0.039 0.007 0.092
C9 C6 #8 C1 1 1 3 0 108.296 0.779 0.047 0.019 0.211
C1 C6 #8 N3 3 1 45 0 107.034 2.753 0.039 0.082 0.300
N3 C6 #8 C1 45 1 3 0 107.034 2.753 0.052 0.107 0.300
C5 C6 #8 C9 1 1 1 0 111.402 1.794 0.051 0.047 0.206
C9 C6 #8 C5 1 1 1 0 111.402 1.794 0.047 0.044 0.206
C5 C6 #8 N3 1 1 45 0 112.647 7.619 0.051 0.293 0.300
N3 C6 #8 C5 45 1 1 0 112.647 7.619 0.052 0.297 0.300
C9 C6 #8 N3 1 1 45 0 105.013 -0.015 0.047 -0.001 0.300
N3 C6 #8 C9 45 1 1 0 105.013 -0.015 0.052 -0.001 0.300
C2 C7 #9 H1 1 1 5 0 111.633 1.084 0.034 0.021 0.227
H1 C7 #9 C2 5 1 1 0 111.633 1.084 0.002 0.000 0.070
C2 C7 #9 H2 1 1 5 0 111.536 0.987 0.034 0.019 0.227
H2 C7 #9 C2 5 1 1 0 111.536 0.987 0.004 0.001 0.070
C2 C7 #9 H3 1 1 5 0 112.783 2.234 0.034 0.043 0.227
H3 C7 #9 C2 5 1 1 0 112.783 2.234 0.003 0.001 0.070
H1 C7 #9 H2 5 1 5 0 106.736 -2.100 0.002 -0.001 0.115
H2 C7 #9 H1 5 1 5 0 106.736 -2.100 0.004 -0.003 0.115
H1 C7 #9 H3 5 1 5 0 106.883 -1.953 0.002 -0.001 0.115
H3 C7 #9 H1 5 1 5 0 106.883 -1.953 0.003 -0.002 0.115
H2 C7 #9 H3 5 1 5 0 106.912 -1.924 0.004 -0.002 0.115
H3 C7 #9 H2 5 1 5 0 106.912 -1.924 0.003 -0.002 0.115
C5 C8 #10 H4 1 1 5 0 113.560 3.011 0.049 0.085 0.227
H4 C8 #10 C5 5 1 1 0 113.560 3.011 0.003 0.001 0.070
C5 C8 #10 H5 1 1 5 0 112.378 1.829 0.049 0.051 0.227
H5 C8 #10 C5 5 1 1 0 112.378 1.829 0.001 0.000 0.070
C5 C8 #10 H6 1 1 5 0 111.255 0.706 0.049 0.020 0.227
H6 C8 #10 C5 5 1 1 0 111.255 0.706 0.003 0.000 0.070
H4 C8 #10 H5 5 1 5 0 105.445 -3.391 0.003 -0.003 0.115
H5 C8 #10 H4 5 1 5 0 105.445 -3.391 0.001 -0.001 0.115
H4 C8 #10 H6 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115
H6 C8 #10 H4 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115
H5 C8 #10 H6 5 1 5 0 107.229 -1.607 0.001 -0.001 0.115
H6 C8 #10 H5 5 1 5 0 107.229 -1.607 0.003 -0.001 0.115
C6 C9 #11 H7 1 1 5 0 112.201 1.652 0.047 0.044 0.227
H7 C9 #11 C6 5 1 1 0 112.201 1.652 0.002 0.000 0.070
C6 C9 #11 H8 1 1 5 0 111.963 1.414 0.047 0.038 0.227
H8 C9 #11 C6 5 1 1 0 111.963 1.414 0.004 0.001 0.070
C6 C9 #11 H9 1 1 5 0 111.596 1.047 0.047 0.028 0.227
H9 C9 #11 C6 5 1 1 0 111.596 1.047 0.004 0.001 0.070
H7 C9 #11 H8 5 1 5 0 107.018 -1.818 0.002 -0.001 0.115
H8 C9 #11 H7 5 1 5 0 107.018 -1.818 0.004 -0.002 0.115
H7 C9 #11 H9 5 1 5 0 106.708 -2.128 0.002 -0.001 0.115
H9 C9 #11 H7 5 1 5 0 106.708 -2.128 0.004 -0.003 0.115
H8 C9 #11 H9 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
H9 C9 #11 H8 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
C2 N1 #12 O2 1 45 32 0 117.225 -0.957 0.056 -0.041 0.300
O2 N1 #12 C2 32 45 1 0 117.225 -0.957 0.005 -0.004 0.300
C2 N1 #12 O3 1 45 32 0 118.091 -0.091 0.056 -0.004 0.300
O3 N1 #12 C2 32 45 1 0 118.091 -0.091 0.006 0.000 0.300
O2 N1 #12 O3 32 45 32 0 124.657 -3.379 0.005 -0.013 0.300
O3 N1 #12 O2 32 45 32 0 124.657 -3.379 0.006 -0.015 0.300
C5 N2 #13 O4 1 45 32 0 118.363 0.181 0.065 0.009 0.300
O4 N2 #13 C5 32 45 1 0 118.363 0.181 0.003 0.000 0.300
C5 N2 #13 O5 1 45 32 0 116.384 -1.798 0.065 -0.088 0.300
O5 N2 #13 C5 32 45 1 0 116.384 -1.798 0.002 -0.003 0.300
O4 N2 #13 O5 32 45 32 0 125.180 -2.856 0.003 -0.006 0.300
O5 N2 #13 O4 32 45 32 0 125.180 -2.856 0.002 -0.004 0.300
C6 N3 #14 O6 1 45 32 0 117.171 -1.011 0.052 -0.039 0.300
O6 N3 #14 C6 32 45 1 0 117.171 -1.011 0.005 -0.004 0.300
C6 N3 #14 O7 1 45 32 0 118.511 0.329 0.052 0.013 0.300
O7 N3 #14 C6 32 45 1 0 118.511 0.329 0.001 0.000 0.300
O6 N3 #14 O7 32 45 32 0 124.120 -3.916 0.005 -0.015 0.300
O7 N3 #14 O6 32 45 32 0 124.120 -3.916 0.001 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 2.7708
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #15 1 3 1 7 -5.753 0.106 0.146
C2 C1 O1 C6 #8 1 3 7 1 5.972 0.114 0.146
C6 C1 O1 C2 #4 1 3 7 1 -6.055 0.117 0.146
BR1 C3 C2 C4 #6 13 2 1 2 -0.077 0.000 0.020
BR1 C3 C4 C2 #4 13 2 2 1 0.084 0.000 0.020
C2 C3 C4 BR1 #1 1 2 2 13 -0.086 0.000 0.020
BR2 C4 C3 C5 #7 13 2 2 1 0.097 0.000 0.020
BR2 C4 C5 C3 #5 13 2 1 2 -0.091 0.000 0.020
C3 C4 C5 BR2 #2 2 2 1 13 0.099 0.000 0.020
C2 N1 O2 O3 #17 1 45 32 32 1.587 0.008 0.150
C2 N1 O3 O2 #16 1 45 32 32 -1.599 0.008 0.150
O2 N1 O3 C2 #4 32 45 32 1 1.715 0.010 0.150
C5 N2 O4 O5 #19 1 45 32 32 2.628 0.023 0.150
C5 N2 O5 O4 #18 1 45 32 32 -2.582 0.022 0.150
O4 N2 O5 C5 #7 32 45 32 1 2.830 0.026 0.150
C6 N3 O6 O7 #21 1 45 32 32 4.302 0.061 0.150
C6 N3 O7 O6 #20 1 45 32 32 -4.355 0.062 0.150
O6 N3 O7 C6 #8 32 45 32 1 4.623 0.070 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6283
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C3 #5 C2 #4 C1 13 2 1 3 0 -179.139 0.000 0.000 0.000 0.000
BR1 C3 #5 C2 #4 C7 13 2 1 1 0 -56.064 0.000 0.000 0.000 0.000
BR1 C3 #5 C2 #4 N1 13 2 1 45 0 65.555 0.000 0.000 0.000 0.000
BR1 C3 #5 C4 #6 BR2 13 2 2 13 0 -3.005 0.033 0.000 12.000 0.000
BR1 C3 #5 C4 #6 C5 13 2 2 1 0 176.879 0.036 0.000 12.000 0.000
BR2 C4 #6 C3 #5 C2 13 2 2 1 0 176.894 0.035 0.000 12.000 0.000
BR2 C4 #6 C5 #7 C6 13 2 1 1 0 158.426 0.000 0.000 0.000 0.000
BR2 C4 #6 C5 #7 C8 13 2 1 1 0 34.597 0.000 0.000 0.000 0.000
BR2 C4 #6 C5 #7 N2 13 2 1 45 0 -83.183 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 3 1 2 2 0 0.954 -1.004 -0.577 -0.482 -0.427
C1 C2 #4 C7 #9 H1 3 1 1 5 0 76.090 -0.104 -0.256 0.058 0.000
C1 C2 #4 C7 #9 H2 3 1 1 5 0 -43.221 -0.194 -0.256 0.058 0.000
C1 C2 #4 C7 #9 H3 3 1 1 5 0 -163.549 -0.001 -0.256 0.058 0.000
C1 C2 #4 N1 #12 O2 3 1 45 32 0 -77.847 0.020 0.000 0.000 0.100
C1 C2 #4 N1 #12 O3 3 1 45 32 0 103.951 0.083 0.000 0.000 0.100
C1 C6 #8 C5 #7 C4 3 1 1 2 0 47.442 0.031 0.000 0.000 0.300
C1 C6 #8 C5 #7 C8 3 1 1 1 0 172.938 0.003 0.066 -0.156 0.143
C1 C6 #8 C5 #7 N2 3 1 1 45 0 -66.358 0.008 0.000 0.000 0.300
C1 C6 #8 C9 #11 H7 3 1 1 5 0 -78.232 -0.099 -0.256 0.058 0.000
C1 C6 #8 C9 #11 H8 3 1 1 5 0 161.409 -0.001 -0.256 0.058 0.000
C1 C6 #8 C9 #11 H9 3 1 1 5 0 41.471 -0.198 -0.256 0.058 0.000
C1 C6 #8 N3 #14 O6 3 1 45 32 0 -73.898 0.013 0.000 0.000 0.100
C1 C6 #8 N3 #14 O7 3 1 45 32 0 110.999 0.095 0.000 0.000 0.100
C2 C1 #3 C6 #8 C5 1 3 1 1 0 -53.491 0.212 0.103 0.177 0.545
C2 C1 #3 C6 #8 C9 1 3 1 1 0 69.792 0.260 0.103 0.177 0.545
C2 C1 #3 C6 #8 N3 1 3 1 45 0 -177.461 0.002 0.000 0.000 0.550
C2 C3 #5 C4 #6 C5 1 2 2 1 0 -3.222 -0.365 -0.403 12.000 0.000
C3 C2 #4 C1 #3 C6 2 1 3 1 0 27.702 0.308 0.000 0.000 0.550
C3 C2 #4 C1 #3 O1 2 1 3 7 0 -158.996 0.143 -0.758 0.112 0.563
C3 C2 #4 C7 #9 H1 2 1 1 5 0 -49.196 0.041 0.321 -0.411 0.144
C3 C2 #4 C7 #9 H2 2 1 1 5 0 -168.507 0.000 0.321 -0.411 0.144
C3 C2 #4 C7 #9 H3 2 1 1 5 0 71.165 -0.144 0.321 -0.411 0.144
C3 C2 #4 N1 #12 O2 2 1 45 32 0 42.149 0.020 0.000 0.000 0.100
C3 C2 #4 N1 #12 O3 2 1 45 32 0 -136.052 0.083 0.000 0.000 0.100
C3 C4 #6 C5 #7 C6 2 2 1 1 0 -21.465 -0.891 -0.494 0.274 -0.630
C3 C4 #6 C5 #7 C8 2 2 1 1 0 -145.294 -0.347 -0.494 0.274 -0.630
C3 C4 #6 C5 #7 N2 2 2 1 45 0 96.926 -0.440 0.000 0.000 -0.650
C4 C3 #5 C2 #4 C7 2 2 1 1 0 124.029 -0.544 -0.494 0.274 -0.630
C4 C3 #5 C2 #4 N1 2 2 1 45 0 -114.352 -0.636 0.000 0.000 -0.650
C4 C5 #7 C6 #8 C9 2 1 1 1 0 -74.074 0.293 -0.295 0.438 0.584
C4 C5 #7 C6 #8 N3 2 1 1 45 0 168.216 0.028 0.000 0.000 0.300
C4 C5 #7 C8 #10 H4 2 1 1 5 0 -65.928 -0.113 0.321 -0.411 0.144
C4 C5 #7 C8 #10 H5 2 1 1 5 0 174.486 0.000 0.321 -0.411 0.144
C4 C5 #7 C8 #10 H6 2 1 1 5 0 54.230 -0.013 0.321 -0.411 0.144
C4 C5 #7 N2 #13 O4 2 1 45 32 0 98.441 0.071 0.000 0.000 0.100
C4 C5 #7 N2 #13 O5 2 1 45 32 0 -78.625 0.022 0.000 0.000 0.100
C5 C6 #8 C1 #3 O1 1 1 3 7 0 133.300 0.490 0.825 0.139 0.325
C5 C6 #8 C9 #11 H7 1 1 1 5 0 45.453 0.260 0.639 -0.630 0.264
C5 C6 #8 C9 #11 H8 1 1 1 5 0 -74.907 -0.146 0.639 -0.630 0.264
C5 C6 #8 C9 #11 H9 1 1 1 5 0 165.156 0.007 0.639 -0.630 0.264
C5 C6 #8 N3 #14 O6 1 1 45 32 0 162.487 0.020 0.000 0.000 0.100
C5 C6 #8 N3 #14 O7 1 1 45 32 0 -12.616 0.089 0.000 0.000 0.100
C6 C1 #3 C2 #4 C7 1 3 1 1 0 -98.326 0.605 0.103 0.177 0.545
C6 C1 #3 C2 #4 N1 1 3 1 45 0 144.911 0.347 0.000 0.000 0.550
C6 C5 #7 C8 #10 H4 1 1 1 5 0 170.828 0.003 0.639 -0.630 0.264
C6 C5 #7 C8 #10 H5 1 1 1 5 0 51.243 0.150 0.639 -0.630 0.264
C6 C5 #7 C8 #10 H6 1 1 1 5 0 -69.013 -0.101 0.639 -0.630 0.264
C6 C5 #7 N2 #13 O4 1 1 45 32 0 -144.198 0.065 0.000 0.000 0.100
C6 C5 #7 N2 #13 O5 1 1 45 32 0 38.736 0.028 0.000 0.000 0.100
C7 C2 #4 C1 #3 O1 1 1 3 7 0 74.976 0.697 0.825 0.139 0.325
C7 C2 #4 N1 #12 O2 1 1 45 32 0 166.254 0.012 0.000 0.000 0.100
C7 C2 #4 N1 #12 O3 1 1 45 32 0 -11.948 0.091 0.000 0.000 0.100
C8 C5 #7 C6 #8 C9 1 1 1 1 0 51.423 0.516 0.103 0.681 0.332
C8 C5 #7 C6 #8 N3 1 1 1 45 0 -66.288 0.008 0.000 0.000 0.300
C8 C5 #7 N2 #13 O4 1 1 45 32 0 -22.482 0.069 0.000 0.000 0.100
C8 C5 #7 N2 #13 O5 1 1 45 32 0 160.453 0.024 0.000 0.000 0.100
C9 C6 #8 C1 #3 O1 1 1 3 7 0 -103.417 0.716 0.825 0.139 0.325
C9 C6 #8 C5 #7 N2 1 1 1 45 0 172.126 0.013 0.000 0.000 0.300
C9 C6 #8 N3 #14 O6 1 1 45 32 0 41.069 0.023 0.000 0.000 0.100
C9 C6 #8 N3 #14 O7 1 1 45 32 0 -134.034 0.087 0.000 0.000 0.100
N1 C2 #4 C1 #3 O1 45 1 3 7 0 -41.787 0.262 0.000 0.400 0.400
N1 C2 #4 C7 #9 H1 45 1 1 5 0 -170.078 0.020 0.000 0.000 0.300
N1 C2 #4 C7 #9 H2 45 1 1 5 0 70.611 0.023 0.000 0.000 0.300
N1 C2 #4 C7 #9 H3 45 1 1 5 0 -49.717 0.021 0.000 0.000 0.300
N2 C5 #7 C6 #8 N3 45 1 1 45 0 54.416 0.006 0.000 0.000 0.300
N2 C5 #7 C8 #10 H4 45 1 1 5 0 48.858 0.025 0.000 0.000 0.300
N2 C5 #7 C8 #10 H5 45 1 1 5 0 -70.728 0.023 0.000 0.000 0.300
N2 C5 #7 C8 #10 H6 45 1 1 5 0 169.017 0.024 0.000 0.000 0.300
N3 C6 #8 C1 #3 O1 45 1 3 7 0 9.330 0.387 0.000 0.400 0.400
N3 C6 #8 C9 #11 H7 45 1 1 5 0 167.682 0.030 0.000 0.000 0.300
N3 C6 #8 C9 #11 H8 45 1 1 5 0 47.322 0.032 0.000 0.000 0.300
N3 C6 #8 C9 #11 H9 45 1 1 5 0 -72.615 0.032 0.000 0.000 0.300
TOTAL TORSION STRAIN ENERGY = 1.7047
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-67.165 52.238 120.980 -68.742 -119.895 0.492
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
BR2 #2 BR1 #1 3.367 3.672 7.656 -3.984 0.882 4.332 0.389
C1 #3 BR1 #1 4.270 -0.154 0.118 -0.271 -2.841 4.175 0.157
C1 #3 BR2 #2 4.791 -0.101 0.026 -0.127 -3.380 4.175 0.157
C2 #4 BR2 #2 4.319 -0.147 0.095 -0.243 -2.755 4.157 0.156
C4 #6 C1 #3 2.895 2.122 3.379 -1.257 -1.068 4.095 0.067
C5 #7 BR1 #1 4.346 -0.145 0.088 -0.233 -2.358 4.157 0.156
C5 #7 C2 #4 3.082 0.576 1.240 -0.664 13.221 3.938 0.068
C6 #8 BR1 #1 4.752 -0.102 0.027 -0.129 -2.291 4.157 0.156
C6 #8 BR2 #2 4.256 -0.152 0.115 -0.267 -1.916 4.157 0.156
C6 #8 C3 #5 2.883 2.095 3.340 -1.245 -0.721 4.075 0.067
C7 #9 BR1 #1 3.273 1.203 2.671 -1.468 0.000 4.157 0.156
C7 #9 C4 #6 3.678 -0.020 0.239 -0.260 0.000 4.075 0.067
C7 #9 C5 #7 4.226 -0.058 0.027 -0.085 0.000 3.938 0.068
C7 #9 C6 #8 3.451 0.027 0.347 -0.320 0.000 3.938 0.068
C8 #10 BR2 #2 3.135 2.257 4.195 -1.938 0.000 4.157 0.156
C8 #10 C1 #3 3.928 -0.068 0.075 -0.143 0.000 3.961 0.068
C8 #10 C2 #4 4.491 -0.045 0.012 -0.057 0.000 3.938 0.068
C8 #10 C3 #5 3.812 -0.051 0.154 -0.206 0.000 4.075 0.067
C9 #11 BR1 #1 4.969 -0.081 0.015 -0.096 0.000 4.157 0.156
C9 #11 BR2 #2 4.669 -0.111 0.034 -0.145 0.000 4.157 0.156
C9 #11 C2 #4 3.164 0.374 0.936 -0.562 0.000 3.938 0.068
C9 #11 C3 #5 3.375 0.202 0.656 -0.453 0.000 4.075 0.067
C9 #11 C4 #6 3.174 0.609 1.282 -0.673 0.000 4.075 0.067
C9 #11 C7 #9 3.338 0.114 0.511 -0.397 0.000 3.938 0.068
C9 #11 C8 #10 2.954 1.051 1.922 -0.871 0.000 3.938 0.068
N1 #12 BR1 #1 3.274 1.441 3.066 -1.625 -6.592 4.193 0.163
N1 #12 BR2 #2 5.101 -0.077 0.012 -0.090 -5.671 4.193 0.163
N1 #12 C4 #6 3.529 0.080 0.456 -0.376 -1.569 4.115 0.069
N1 #12 C5 #7 4.096 -0.068 0.049 -0.117 24.242 3.984 0.070
N1 #12 C6 #8 3.776 -0.061 0.138 -0.198 15.683 3.984 0.070
N1 #12 C9 #11 4.609 -0.043 0.010 -0.054 0.000 3.984 0.070
N2 #13 BR1 #1 5.001 -0.086 0.016 -0.102 -5.784 4.193 0.163
N2 #13 BR2 #2 3.469 0.508 1.627 -1.119 -6.227 4.193 0.163
N2 #13 C1 #3 3.109 0.675 1.399 -0.723 28.247 4.006 0.070
N2 #13 C2 #4 3.723 -0.053 0.164 -0.217 30.931 3.984 0.070
N2 #13 C3 #5 3.328 0.338 0.887 -0.549 -1.663 4.115 0.069
N2 #13 C9 #11 3.936 -0.070 0.082 -0.151 0.000 3.984 0.070
N2 #13 N1 #12 4.209 -0.067 0.041 -0.108 49.872 4.028 0.072
N3 #14 C2 #4 3.893 -0.069 0.094 -0.162 22.199 3.984 0.070
N3 #14 C3 #5 4.356 -0.062 0.033 -0.095 -1.700 4.115 0.069
N3 #14 C4 #6 3.914 -0.062 0.130 -0.192 -1.417 4.115 0.069
N3 #14 C8 #10 3.119 0.592 1.276 -0.684 0.000 3.984 0.070
N3 #14 N2 #13 3.000 1.234 2.207 -0.973 52.240 4.028 0.072
O1 #15 C3 #5 3.667 -0.048 0.139 -0.187 1.077 3.916 0.061
O1 #15 C4 #6 4.080 -0.057 0.036 -0.093 1.292 3.916 0.061
O1 #15 C5 #7 3.595 -0.062 0.113 -0.175 -14.739 3.747 0.067
O1 #15 C7 #9 3.073 0.248 0.730 -0.482 0.000 3.747 0.067
O1 #15 C9 #11 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067
O1 #15 N1 #12 2.743 1.703 2.816 -1.113 -40.647 3.805 0.067
O1 #15 N2 #13 3.824 -0.067 0.063 -0.130 -39.077 3.805 0.067
O1 #15 N3 #14 2.674 2.272 3.581 -1.309 -41.679 3.805 0.067
O2 #16 BR1 #1 3.529 0.083 0.804 -0.721 5.307 4.049 0.147
O2 #16 BR2 #2 4.835 -0.077 0.014 -0.092 3.888 4.049 0.147
O2 #16 C1 #3 2.993 0.577 1.244 -0.668 -19.066 3.823 0.068
O2 #16 C3 #5 2.758 2.370 3.689 -1.318 1.301 3.955 0.064
O2 #16 C4 #6 3.492 0.012 0.301 -0.290 1.375 3.955 0.064
O2 #16 C5 #7 4.046 -0.061 0.030 -0.091 -15.953 3.795 0.069
O2 #16 C6 #8 4.105 -0.058 0.025 -0.082 -12.518 3.795 0.069
O2 #16 C7 #9 3.644 -0.064 0.116 -0.180 0.000 3.795 0.069
O2 #16 N2 #13 3.744 -0.068 0.100 -0.168 -36.404 3.850 0.070
O2 #16 O1 #15 3.320 -0.057 0.182 -0.239 29.205 3.559 0.076
O3 #17 BR1 #1 3.929 -0.143 0.216 -0.359 4.774 4.049 0.147
O3 #17 C1 #3 3.239 0.117 0.518 -0.401 -17.640 3.823 0.068
O3 #17 C3 #5 3.514 0.002 0.280 -0.278 1.025 3.955 0.064
O3 #17 C7 #9 2.670 2.308 3.644 -1.337 0.000 3.795 0.069
O3 #17 O1 #15 3.213 -0.024 0.271 -0.295 30.160 3.559 0.076
O4 #18 BR2 #2 3.588 0.013 0.660 -0.647 5.221 4.049 0.147
O4 #18 C1 #3 4.337 -0.046 0.013 -0.060 -17.634 3.823 0.068
O4 #18 C3 #5 4.283 -0.053 0.023 -0.076 1.124 3.955 0.064
O4 #18 C4 #6 3.194 0.324 0.840 -0.516 1.126 3.955 0.064
O4 #18 C6 #8 3.619 -0.062 0.126 -0.188 -10.631 3.795 0.069
O4 #18 C8 #10 2.707 1.983 3.209 -1.226 0.000 3.795 0.069
O4 #18 N3 #14 3.864 -0.070 0.067 -0.137 -35.282 3.850 0.070
O5 #19 BR2 #2 4.281 -0.133 0.072 -0.204 4.385 4.049 0.147
O5 #19 C1 #3 2.748 1.797 2.952 -1.155 -27.653 3.823 0.068
O5 #19 C2 #4 3.400 -0.011 0.271 -0.282 -21.991 3.795 0.069
O5 #19 C3 #5 3.411 0.060 0.397 -0.337 1.407 3.955 0.064
O5 #19 C4 #6 2.985 0.923 1.719 -0.796 1.203 3.955 0.064
O5 #19 C6 #8 2.803 1.311 2.292 -0.982 -13.675 3.795 0.069
O5 #19 C8 #10 3.634 -0.064 0.120 -0.183 0.000 3.795 0.069
O5 #19 C9 #11 4.329 -0.046 0.012 -0.058 0.000 3.795 0.069
O5 #19 N1 #12 3.491 -0.027 0.238 -0.265 -39.001 3.850 0.070
O5 #19 N3 #14 3.136 0.299 0.829 -0.530 -43.342 3.850 0.070
O5 #19 O1 #15 3.166 -0.001 0.324 -0.325 30.600 3.559 0.076
O5 #19 O2 #16 2.916 0.402 1.023 -0.621 30.275 3.620 0.076
O6 #20 C1 #3 2.990 0.585 1.256 -0.671 -19.082 3.823 0.068
O6 #20 C5 #7 3.685 -0.067 0.100 -0.167 -13.119 3.795 0.069
O6 #20 C8 #10 4.119 -0.057 0.024 -0.081 0.000 3.795 0.069
O6 #20 C9 #11 2.688 2.146 3.427 -1.282 0.000 3.795 0.069
O6 #20 N2 #13 4.225 -0.055 0.021 -0.076 -32.302 3.850 0.070
O6 #20 O1 #15 2.865 0.405 1.025 -0.620 33.767 3.559 0.076
O7 #21 C1 #3 3.325 0.043 0.381 -0.339 -17.189 3.823 0.068
O7 #21 C4 #6 4.257 -0.055 0.025 -0.079 1.131 3.955 0.064
O7 #21 C5 #7 2.758 1.596 2.684 -1.088 -17.454 3.795 0.069
O7 #21 C8 #10 3.068 0.340 0.889 -0.549 0.000 3.795 0.069
O7 #21 C9 #11 3.473 -0.037 0.209 -0.246 0.000 3.795 0.069
O7 #21 N2 #13 2.647 2.993 4.563 -1.570 -51.205 3.850 0.070
O7 #21 O1 #15 3.503 -0.075 0.093 -0.168 27.702 3.559 0.076
O7 #21 O4 #18 3.199 0.012 0.353 -0.341 27.633 3.620 0.076
O7 #21 O5 #19 2.901 0.439 1.081 -0.642 30.425 3.620 0.076
H1 #22 BR1 #1 3.478 -0.004 0.227 -0.231 0.000 3.900 0.055
H1 #22 C1 #3 2.883 0.187 0.433 -0.246 0.000 3.633 0.027
H1 #22 C3 #5 2.770 0.534 0.909 -0.375 0.000 3.793 0.025
H1 #22 C4 #6 3.643 -0.023 0.041 -0.064 0.000 3.793 0.025
H1 #22 C6 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H1 #22 C9 #11 2.794 0.270 0.560 -0.290 0.000 3.599 0.028
H1 #22 N1 #12 3.475 -0.024 0.055 -0.079 0.000 3.667 0.028
H2 #23 BR1 #1 4.329 -0.041 0.014 -0.055 0.000 3.900 0.055
H2 #23 C1 #3 2.620 0.696 1.150 -0.455 0.000 3.633 0.027
H2 #23 C3 #5 3.515 -0.017 0.064 -0.081 0.000 3.793 0.025
H2 #23 C6 #8 3.729 -0.027 0.018 -0.045 0.000 3.599 0.028
H2 #23 C9 #11 3.612 -0.028 0.027 -0.055 0.000 3.599 0.028
H2 #23 N1 #12 2.862 0.247 0.524 -0.277 0.000 3.667 0.028
H2 #23 O1 #15 2.759 0.076 0.298 -0.223 0.000 3.280 0.036
H2 #23 O3 #17 2.702 0.195 0.483 -0.288 0.000 3.368 0.034
H3 #24 BR1 #1 2.974 0.681 1.316 -0.634 0.000 3.900 0.055
H3 #24 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027
H3 #24 C3 #5 2.953 0.227 0.476 -0.249 0.000 3.793 0.025
H3 #24 N1 #12 2.714 0.513 0.902 -0.389 0.000 3.667 0.028
H3 #24 O3 #17 2.580 0.403 0.791 -0.388 0.000 3.368 0.034
H4 #25 BR2 #2 2.837 1.253 2.112 -0.859 0.000 3.900 0.055
H4 #25 C4 #6 2.950 0.230 0.481 -0.251 0.000 3.793 0.025
H4 #25 C6 #8 3.535 -0.028 0.035 -0.063 0.000 3.599 0.028
H4 #25 N2 #13 2.725 0.486 0.865 -0.379 0.000 3.667 0.028
H4 #25 O4 #18 2.436 0.842 1.401 -0.560 0.000 3.368 0.034
H5 #26 BR2 #2 4.208 -0.046 0.020 -0.067 0.000 3.900 0.055
H5 #26 C4 #6 3.557 -0.020 0.055 -0.075 0.000 3.793 0.025
H5 #26 C6 #8 2.767 0.311 0.620 -0.309 0.000 3.599 0.028
H5 #26 C9 #11 3.163 0.009 0.139 -0.130 0.000 3.599 0.028
H5 #26 N2 #13 2.880 0.224 0.490 -0.266 0.000 3.667 0.028
H5 #26 N3 #14 2.749 0.434 0.792 -0.358 0.000 3.667 0.028
H5 #26 O4 #18 2.972 0.007 0.163 -0.156 0.000 3.368 0.034
H5 #26 O6 #20 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034
H5 #26 O7 #21 2.488 0.651 1.139 -0.489 0.000 3.368 0.034
H6 #27 BR2 #2 3.215 0.184 0.569 -0.385 0.000 3.900 0.055
H6 #27 C3 #5 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025
H6 #27 C4 #6 2.827 0.416 0.746 -0.330 0.000 3.793 0.025
H6 #27 C6 #8 2.891 0.155 0.387 -0.233 0.000 3.599 0.028
H6 #27 C9 #11 2.691 0.456 0.825 -0.369 0.000 3.599 0.028
H6 #27 N2 #13 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028
H6 #27 N3 #14 3.632 -0.028 0.031 -0.059 0.000 3.667 0.028
H7 #28 BR1 #1 4.233 -0.045 0.019 -0.064 0.000 3.900 0.055
H7 #28 BR2 #2 4.106 -0.050 0.028 -0.078 0.000 3.900 0.055
H7 #28 C1 #3 2.922 0.149 0.374 -0.226 0.000 3.633 0.027
H7 #28 C2 #4 3.036 0.054 0.224 -0.170 0.000 3.599 0.028
H7 #28 C3 #5 2.910 0.281 0.555 -0.274 0.000 3.793 0.025
H7 #28 C4 #6 2.807 0.454 0.799 -0.345 0.000 3.793 0.025
H7 #28 C5 #7 2.740 0.356 0.685 -0.328 0.000 3.599 0.028
H7 #28 C7 #9 3.054 0.046 0.210 -0.163 0.000 3.599 0.028
H7 #28 C8 #10 3.088 0.032 0.184 -0.152 0.000 3.599 0.028
H7 #28 N3 #14 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028
H7 #28 H1 #22 2.304 0.210 0.434 -0.224 0.000 2.970 0.022
H7 #28 H6 #27 2.569 0.018 0.129 -0.111 0.000 2.970 0.022
H8 #29 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027
H8 #29 C4 #6 3.813 -0.025 0.023 -0.048 0.000 3.793 0.025
H8 #29 C5 #7 2.966 0.095 0.292 -0.197 0.000 3.599 0.028
H8 #29 C8 #10 2.773 0.302 0.606 -0.304 0.000 3.599 0.028
H8 #29 N3 #14 2.600 0.850 1.361 -0.511 0.000 3.667 0.028
H8 #29 O6 #20 2.735 0.156 0.422 -0.266 0.000 3.368 0.034
H8 #29 O7 #21 3.445 -0.034 0.026 -0.059 0.000 3.368 0.034
H8 #29 H5 #26 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H8 #29 H6 #27 2.372 0.132 0.317 -0.186 0.000 2.970 0.022
H9 #30 C1 #3 2.624 0.683 1.134 -0.450 0.000 3.633 0.027
H9 #30 C2 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028
H9 #30 C3 #5 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H9 #30 C4 #6 4.026 -0.022 0.011 -0.033 0.000 3.793 0.025
H9 #30 C5 #7 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #30 C7 #9 3.083 0.034 0.188 -0.154 0.000 3.599 0.028
H9 #30 N3 #14 2.807 0.328 0.641 -0.314 0.000 3.667 0.028
H9 #30 O1 #15 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036
H9 #30 O6 #20 2.588 0.384 0.763 -0.380 0.000 3.368 0.034
H9 #30 H1 #22 2.546 0.025 0.143 -0.118 0.000 2.970 0.022
H9 #30 H2 #23 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON 981051409
New Structure Name/Conformational Index: DAVXED
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=OR C2 #2 CR C3 #3 C=C C4 #4 C=C
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2
N3 #13 NO2 N4 #14 NO2 O1 #15 O=CR O2 #16 O2N
O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N
O7 #21 O2N O8 #22 O2N O9 #23 O2N H1 #24 HC
H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC
H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC
H10 #33 HC H11 #34 HC H12 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 1 C3 #3 2 C4 #4 2
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45
N3 #13 45 N4 #14 45 O1 #15 7 O2 #16 32
O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32
O7 #21 32 O8 #22 32 O9 #23 32 H1 #24 5
H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5
H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5
H10 #33 5 H11 #34 5 H12 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 N4 #14 0.000 O1 #15 0.000 O2 #16 0.000
O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000
O7 #21 0.000 O8 #22 0.000 O9 #23 0.000 H1 #24 0.000
H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000
H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000
H10 #33 0.000 H11 #34 0.000 H12 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.448 C2 #2 0.439 C3 #3 -0.276 C4 #4 0.066
C5 #5 0.378 C6 #6 0.301 C7 #7 0.000 C8 #8 0.138
C9 #9 0.000 C10 #10 0.000 N1 #11 0.800 N2 #12 0.836
N3 #13 0.800 N4 #14 0.800 O1 #15 -0.570 O2 #16 -0.520
O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520
O7 #21 -0.520 O8 #22 -0.520 O9 #23 -0.520 H1 #24 0.000
H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000
H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000
H10 #33 0.000 H11 #34 0.000 H12 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -64.35189
Bond Stretching 8.87274
Angle Bending 11.24043
Out-of-Plane Bending 0.64731
Stretch-Bend 2.90200
Bond Torsion
Rotatable Bonds 6.53741
Ring Bonds 2.75909
Total Torsion 9.29650
Nonbonded
vdW Repulsion 123.56144
vdW Attraction -69.99299
Net vdW 53.56845
Electrostatic -150.87931
RMS gradient = 3.21E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 3 1 0 1.543 1.492 0.051 0.713 4.190
C1 #1 C6 #6 3 1 0 1.540 1.492 0.048 0.632 4.190
C1 #1 O1 #15 3 7 0 1.237 1.222 0.015 0.199 12.950
C2 #2 C3 #3 1 2 0 1.536 1.482 0.054 0.867 4.539
C2 #2 C7 #7 1 1 0 1.542 1.508 0.034 0.326 4.258
C2 #2 N1 #11 1 45 0 1.549 1.480 0.069 1.163 3.844
C3 #3 C4 #4 2 2 0 1.356 1.333 0.023 0.333 9.505
C3 #3 C8 #8 2 1 0 1.521 1.482 0.039 0.456 4.539
C4 #4 C5 #5 2 1 0 1.519 1.482 0.037 0.413 4.539
C4 #4 N2 #12 2 45 0 1.450 1.430 0.020 0.131 4.725
C5 #5 C6 #6 1 1 0 1.560 1.508 0.052 0.750 4.258
C5 #5 C9 #9 1 1 0 1.561 1.508 0.053 0.776 4.258
C5 #5 N3 #13 1 45 0 1.541 1.480 0.061 0.900 3.844
C6 #6 C10 #10 1 1 0 1.554 1.508 0.046 0.589 4.258
C6 #6 N4 #14 1 45 0 1.527 1.480 0.047 0.554 3.844
C7 #7 H10 #33 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #7 H11 #34 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #7 H12 #35 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #8 H7 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #8 H8 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 H9 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #9 H1 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 H2 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #9 H3 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #10 H4 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #10 H5 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #10 H6 #29 1 5 0 1.098 1.093 0.005 0.008 4.766
N1 #11 O2 #16 45 32 0 1.237 1.233 0.004 0.010 9.420
N1 #11 O3 #17 45 32 0 1.238 1.233 0.005 0.017 9.420
N2 #12 O4 #18 45 32 0 1.232 1.233 -0.001 0.001 9.420
N2 #12 O5 #19 45 32 0 1.234 1.233 0.001 0.001 9.420
N3 #13 O6 #20 45 32 0 1.234 1.233 0.001 0.000 9.420
N3 #13 O7 #21 45 32 0 1.235 1.233 0.002 0.003 9.420
N4 #14 O8 #22 45 32 0 1.235 1.233 0.002 0.004 9.420
N4 #14 O9 #23 45 32 0 1.234 1.233 0.001 0.000 9.420
TOTAL BOND STRAIN ENERGY = 8.8727
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 3 1 0 120.396 118.016 2.380 0.141 1.151
C2 C1 #1 O1 1 3 7 0 120.022 124.410 -4.388 0.408 0.938
C6 C1 #1 O1 1 3 7 0 119.329 124.410 -5.081 0.550 0.938
C1 C2 #2 C3 3 1 2 0 114.493 104.829 9.664 1.273 0.667
C1 C2 #2 C7 3 1 1 0 109.979 107.517 2.462 0.101 0.777
C1 C2 #2 N1 3 1 45 0 103.260 104.281 -1.021 0.028 1.221
C3 C2 #2 C7 2 1 1 0 112.456 109.445 3.011 0.143 0.736
C3 C2 #2 N1 2 1 45 0 107.867 103.978 3.889 0.397 1.232
C7 C2 #2 N1 1 1 45 0 108.182 105.028 3.154 0.255 1.197
C2 C3 #3 C4 1 2 2 0 120.758 122.141 -1.383 0.028 0.672
C2 C3 #3 C8 1 2 1 0 115.080 118.043 -2.963 0.148 0.752
C4 C3 #3 C8 2 2 1 0 124.151 122.141 2.010 0.059 0.672
C3 C4 #4 C5 2 2 1 0 128.761 122.141 6.620 0.616 0.672
C3 C4 #4 N2 2 2 45 0 117.613 109.231 8.382 1.731 1.194
C5 C4 #4 N2 1 2 45 0 113.580 109.921 3.659 0.321 1.121
C4 C5 #5 C6 2 1 1 0 112.080 109.445 2.635 0.110 0.736
C4 C5 #5 C9 2 1 1 0 113.245 109.445 3.800 0.227 0.736
C4 C5 #5 N3 2 1 45 0 105.316 103.978 1.338 0.048 1.232
C6 C5 #5 C9 1 1 1 0 112.436 109.608 2.828 0.146 0.851
C6 C5 #5 N3 1 1 45 0 105.877 105.028 0.849 0.019 1.197
C9 C5 #5 N3 1 1 45 0 107.214 105.028 2.186 0.123 1.197
C1 C6 #6 C5 3 1 1 0 115.455 107.517 7.938 1.014 0.777
C1 C6 #6 C10 3 1 1 0 109.043 107.517 1.526 0.039 0.777
C1 C6 #6 N4 3 1 45 0 102.890 104.281 -1.391 0.052 1.221
C5 C6 #6 C10 1 1 1 0 114.226 109.608 4.618 0.385 0.851
C5 C6 #6 N4 1 1 45 0 106.983 105.028 1.955 0.099 1.197
C10 C6 #6 N4 1 1 45 0 107.292 105.028 2.264 0.132 1.197
C2 C7 #7 H10 1 1 5 0 112.365 110.549 1.816 0.045 0.636
C2 C7 #7 H11 1 1 5 0 112.250 110.549 1.701 0.040 0.636
C2 C7 #7 H12 1 1 5 0 111.653 110.549 1.104 0.017 0.636
H10 C7 #7 H11 5 1 5 0 106.111 108.836 -2.725 0.086 0.516
H10 C7 #7 H12 5 1 5 0 106.808 108.836 -2.028 0.047 0.516
H11 C7 #7 H12 5 1 5 0 107.275 108.836 -1.561 0.028 0.516
C3 C8 #8 H7 2 1 5 0 111.312 110.292 1.020 0.014 0.632
C3 C8 #8 H8 2 1 5 0 109.945 110.292 -0.347 0.002 0.632
C3 C8 #8 H9 2 1 5 0 113.486 110.292 3.194 0.138 0.632
H7 C8 #8 H8 5 1 5 0 108.201 108.836 -0.635 0.005 0.516
H7 C8 #8 H9 5 1 5 0 105.572 108.836 -3.264 0.123 0.516
H8 C8 #8 H9 5 1 5 0 108.092 108.836 -0.744 0.006 0.516
C5 C9 #9 H1 1 1 5 0 111.936 110.549 1.387 0.027 0.636
C5 C9 #9 H2 1 1 5 0 111.808 110.549 1.259 0.022 0.636
C5 C9 #9 H3 1 1 5 0 112.666 110.549 2.117 0.062 0.636
H1 C9 #9 H2 5 1 5 0 107.478 108.836 -1.358 0.021 0.516
H1 C9 #9 H3 5 1 5 0 106.274 108.836 -2.562 0.076 0.516
H2 C9 #9 H3 5 1 5 0 106.289 108.836 -2.547 0.075 0.516
C6 C10 #10 H4 1 1 5 0 111.610 110.549 1.061 0.016 0.636
C6 C10 #10 H5 1 1 5 0 112.201 110.549 1.652 0.038 0.636
C6 C10 #10 H6 1 1 5 0 112.104 110.549 1.555 0.033 0.636
H4 C10 #10 H5 5 1 5 0 108.023 108.836 -0.813 0.008 0.516
H4 C10 #10 H6 5 1 5 0 105.484 108.836 -3.352 0.130 0.516
H5 C10 #10 H6 5 1 5 0 107.054 108.836 -1.782 0.036 0.516
C2 N1 #11 O2 1 45 32 0 116.804 118.182 -1.378 0.053 1.260
C2 N1 #11 O3 1 45 32 0 118.530 118.182 0.348 0.003 1.260
O2 N1 #11 O3 32 45 32 0 124.627 128.036 -3.409 0.383 1.467
C4 N2 #12 O4 2 45 32 0 116.528 118.082 -1.554 0.069 1.294
C4 N2 #12 O5 2 45 32 0 116.718 118.082 -1.364 0.053 1.294
O4 N2 #12 O5 32 45 32 0 126.682 128.036 -1.354 0.060 1.467
C5 N3 #13 O6 1 45 32 0 116.409 118.182 -1.773 0.088 1.260
C5 N3 #13 O7 1 45 32 0 118.358 118.182 0.176 0.001 1.260
O6 N3 #13 O7 32 45 32 0 125.026 128.036 -3.010 0.298 1.467
C6 N4 #14 O8 1 45 32 0 116.395 118.182 -1.787 0.089 1.260
C6 N4 #14 O9 1 45 32 0 119.105 118.182 0.923 0.023 1.260
O8 N4 #14 O9 32 45 32 0 124.414 128.036 -3.622 0.433 1.467
TOTAL ANGLE STRAIN ENERGY = 11.2404
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 3 1 0 120.396 2.380 0.051 0.109 0.358
C6 C1 #1 C2 1 3 1 0 120.396 2.380 0.048 0.103 0.358
C2 C1 #1 O1 1 3 7 0 120.022 -4.388 0.051 -0.087 0.154
O1 C1 #1 C2 7 3 1 0 120.022 -4.388 0.015 -0.140 0.856
C6 C1 #1 O1 1 3 7 0 119.329 -5.081 0.048 -0.094 0.154
O1 C1 #1 C6 7 3 1 0 119.329 -5.081 0.015 -0.162 0.856
C1 C2 #2 C3 3 1 2 0 114.493 9.664 0.051 0.027 0.022
C3 C2 #2 C1 2 1 3 0 114.493 9.664 0.054 0.272 0.206
C1 C2 #2 C7 3 1 1 0 109.979 2.462 0.051 0.029 0.092
C7 C2 #2 C1 1 1 3 0 109.979 2.462 0.034 0.044 0.211
C1 C2 #2 N1 3 1 45 0 103.260 -1.021 0.051 -0.039 0.300
N1 C2 #2 C1 45 1 3 0 103.260 -1.021 0.069 -0.053 0.300
C3 C2 #2 C7 2 1 1 0 112.456 3.011 0.054 0.081 0.197
C7 C2 #2 C3 1 1 2 0 112.456 3.011 0.034 0.035 0.136
C3 C2 #2 N1 2 1 45 0 107.867 3.889 0.054 0.159 0.300
N1 C2 #2 C3 45 1 2 0 107.867 3.889 0.069 0.203 0.300
C7 C2 #2 N1 1 1 45 0 108.182 3.154 0.034 0.080 0.300
N1 C2 #2 C7 45 1 1 0 108.182 3.154 0.069 0.165 0.300
C2 C3 #3 C4 1 2 2 0 120.758 -1.383 0.054 -0.038 0.203
C4 C3 #3 C2 2 2 1 0 120.758 -1.383 0.023 -0.016 0.207
C2 C3 #3 C8 1 2 1 0 115.080 -2.963 0.054 -0.101 0.250
C8 C3 #3 C2 1 2 1 0 115.080 -2.963 0.039 -0.072 0.250
C4 C3 #3 C8 2 2 1 0 124.151 2.010 0.023 0.024 0.207
C8 C3 #3 C4 1 2 2 0 124.151 2.010 0.039 0.040 0.203
C3 C4 #4 C5 2 2 1 0 128.761 6.620 0.023 0.078 0.207
C5 C4 #4 C3 1 2 2 0 128.761 6.620 0.037 0.125 0.203
C3 C4 #4 N2 2 2 45 0 117.613 8.382 0.023 0.143 0.300
N2 C4 #4 C3 45 2 2 0 117.613 8.382 0.020 0.126 0.300
C5 C4 #4 N2 1 2 45 0 113.580 3.659 0.037 0.102 0.300
N2 C4 #4 C5 45 2 1 0 113.580 3.659 0.020 0.055 0.300
C4 C5 #5 C6 2 1 1 0 112.080 2.635 0.037 0.048 0.197
C6 C5 #5 C4 1 1 2 0 112.080 2.635 0.052 0.047 0.136
C4 C5 #5 C9 2 1 1 0 113.245 3.800 0.037 0.069 0.197
C9 C5 #5 C4 1 1 2 0 113.245 3.800 0.053 0.069 0.136
C4 C5 #5 N3 2 1 45 0 105.316 1.338 0.037 0.037 0.300
N3 C5 #5 C4 45 1 2 0 105.316 1.338 0.061 0.061 0.300
C6 C5 #5 C9 1 1 1 0 112.436 2.828 0.052 0.076 0.206
C9 C5 #5 C6 1 1 1 0 112.436 2.828 0.053 0.078 0.206
C6 C5 #5 N3 1 1 45 0 105.877 0.849 0.052 0.033 0.300
N3 C5 #5 C6 45 1 1 0 105.877 0.849 0.061 0.039 0.300
C9 C5 #5 N3 1 1 45 0 107.214 2.186 0.053 0.087 0.300
N3 C5 #5 C9 45 1 1 0 107.214 2.186 0.061 0.100 0.300
C1 C6 #6 C5 3 1 1 0 115.455 7.938 0.048 0.088 0.092
C5 C6 #6 C1 1 1 3 0 115.455 7.938 0.052 0.219 0.211
C1 C6 #6 C10 3 1 1 0 109.043 1.526 0.048 0.017 0.092
C10 C6 #6 C1 1 1 3 0 109.043 1.526 0.046 0.037 0.211
C1 C6 #6 N4 3 1 45 0 102.890 -1.391 0.048 -0.050 0.300
N4 C6 #6 C1 45 1 3 0 102.890 -1.391 0.047 -0.049 0.300
C5 C6 #6 C10 1 1 1 0 114.226 4.618 0.052 0.125 0.206
C10 C6 #6 C5 1 1 1 0 114.226 4.618 0.046 0.110 0.206
C5 C6 #6 N4 1 1 45 0 106.983 1.955 0.052 0.077 0.300
N4 C6 #6 C5 45 1 1 0 106.983 1.955 0.047 0.069 0.300
C10 C6 #6 N4 1 1 45 0 107.292 2.264 0.046 0.078 0.300
N4 C6 #6 C10 45 1 1 0 107.292 2.264 0.047 0.080 0.300
C2 C7 #7 H10 1 1 5 0 112.365 1.816 0.034 0.035 0.227
H10 C7 #7 C2 5 1 1 0 112.365 1.816 0.000 0.000 0.070
C2 C7 #7 H11 1 1 5 0 112.250 1.701 0.034 0.033 0.227
H11 C7 #7 C2 5 1 1 0 112.250 1.701 0.004 0.001 0.070
C2 C7 #7 H12 1 1 5 0 111.653 1.104 0.034 0.021 0.227
H12 C7 #7 C2 5 1 1 0 111.653 1.104 0.004 0.001 0.070
H10 C7 #7 H11 5 1 5 0 106.111 -2.725 0.000 0.000 0.115
H11 C7 #7 H10 5 1 5 0 106.111 -2.725 0.004 -0.003 0.115
H10 C7 #7 H12 5 1 5 0 106.808 -2.028 0.000 0.000 0.115
H12 C7 #7 H10 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115
H11 C7 #7 H12 5 1 5 0 107.275 -1.561 0.004 -0.002 0.115
H12 C7 #7 H11 5 1 5 0 107.275 -1.561 0.004 -0.002 0.115
C3 C8 #8 H7 2 1 5 0 111.312 1.020 0.039 0.023 0.234
H7 C8 #8 C3 5 1 2 0 111.312 1.020 0.001 0.000 0.088
C3 C8 #8 H8 2 1 5 0 109.945 -0.347 0.039 -0.008 0.234
H8 C8 #8 C3 5 1 2 0 109.945 -0.347 0.002 0.000 0.088
C3 C8 #8 H9 2 1 5 0 113.486 3.194 0.039 0.073 0.234
H9 C8 #8 C3 5 1 2 0 113.486 3.194 0.000 0.000 0.088
H7 C8 #8 H8 5 1 5 0 108.201 -0.635 0.001 0.000 0.115
H8 C8 #8 H7 5 1 5 0 108.201 -0.635 0.002 0.000 0.115
H7 C8 #8 H9 5 1 5 0 105.572 -3.264 0.001 -0.001 0.115
H9 C8 #8 H7 5 1 5 0 105.572 -3.264 0.000 0.000 0.115
H8 C8 #8 H9 5 1 5 0 108.092 -0.744 0.002 0.000 0.115
H9 C8 #8 H8 5 1 5 0 108.092 -0.744 0.000 0.000 0.115
C5 C9 #9 H1 1 1 5 0 111.936 1.387 0.053 0.042 0.227
H1 C9 #9 C5 5 1 1 0 111.936 1.387 0.003 0.001 0.070
C5 C9 #9 H2 1 1 5 0 111.808 1.259 0.053 0.038 0.227
H2 C9 #9 C5 5 1 1 0 111.808 1.259 0.003 0.001 0.070
C5 C9 #9 H3 1 1 5 0 112.666 2.117 0.053 0.064 0.227
H3 C9 #9 C5 5 1 1 0 112.666 2.117 0.004 0.001 0.070
H1 C9 #9 H2 5 1 5 0 107.478 -1.358 0.003 -0.001 0.115
H2 C9 #9 H1 5 1 5 0 107.478 -1.358 0.003 -0.001 0.115
H1 C9 #9 H3 5 1 5 0 106.274 -2.562 0.003 -0.002 0.115
H3 C9 #9 H1 5 1 5 0 106.274 -2.562 0.004 -0.003 0.115
H2 C9 #9 H3 5 1 5 0 106.289 -2.547 0.003 -0.002 0.115
H3 C9 #9 H2 5 1 5 0 106.289 -2.547 0.004 -0.003 0.115
C6 C10 #10 H4 1 1 5 0 111.610 1.061 0.046 0.028 0.227
H4 C10 #10 C6 5 1 1 0 111.610 1.061 0.003 0.001 0.070
C6 C10 #10 H5 1 1 5 0 112.201 1.652 0.046 0.043 0.227
H5 C10 #10 C6 5 1 1 0 112.201 1.652 0.002 0.001 0.070
C6 C10 #10 H6 1 1 5 0 112.104 1.555 0.046 0.041 0.227
H6 C10 #10 C6 5 1 1 0 112.104 1.555 0.005 0.001 0.070
H4 C10 #10 H5 5 1 5 0 108.023 -0.813 0.003 -0.001 0.115
H5 C10 #10 H4 5 1 5 0 108.023 -0.813 0.002 -0.001 0.115
H4 C10 #10 H6 5 1 5 0 105.484 -3.352 0.003 -0.003 0.115
H6 C10 #10 H4 5 1 5 0 105.484 -3.352 0.005 -0.005 0.115
H5 C10 #10 H6 5 1 5 0 107.054 -1.782 0.002 -0.001 0.115
H6 C10 #10 H5 5 1 5 0 107.054 -1.782 0.005 -0.002 0.115
C2 N1 #11 O2 1 45 32 0 116.804 -1.378 0.069 -0.072 0.300
O2 N1 #11 C2 32 45 1 0 116.804 -1.378 0.004 -0.004 0.300
C2 N1 #11 O3 1 45 32 0 118.530 0.348 0.069 0.018 0.300
O3 N1 #11 C2 32 45 1 0 118.530 0.348 0.005 0.001 0.300
O2 N1 #11 O3 32 45 32 0 124.627 -3.409 0.004 -0.010 0.300
O3 N1 #11 O2 32 45 32 0 124.627 -3.409 0.005 -0.013 0.300
C4 N2 #12 O4 2 45 32 0 116.528 -1.554 0.020 -0.023 0.300
O4 N2 #12 C4 32 45 2 0 116.528 -1.554 -0.001 0.002 0.300
C4 N2 #12 O5 2 45 32 0 116.718 -1.364 0.020 -0.021 0.300
O5 N2 #12 C4 32 45 2 0 116.718 -1.364 0.001 -0.001 0.300
O4 N2 #12 O5 32 45 32 0 126.682 -1.354 -0.001 0.001 0.300
O5 N2 #12 O4 32 45 32 0 126.682 -1.354 0.001 -0.001 0.300
C5 N3 #13 O6 1 45 32 0 116.409 -1.773 0.061 -0.081 0.300
O6 N3 #13 C5 32 45 1 0 116.409 -1.773 0.001 -0.001 0.300
C5 N3 #13 O7 1 45 32 0 118.358 0.176 0.061 0.008 0.300
O7 N3 #13 C5 32 45 1 0 118.358 0.176 0.002 0.000 0.300
O6 N3 #13 O7 32 45 32 0 125.026 -3.010 0.001 -0.001 0.300
O7 N3 #13 O6 32 45 32 0 125.026 -3.010 0.002 -0.005 0.300
C6 N4 #14 O8 1 45 32 0 116.395 -1.787 0.047 -0.063 0.300
O8 N4 #14 C6 32 45 1 0 116.395 -1.787 0.002 -0.003 0.300
C6 N4 #14 O9 1 45 32 0 119.105 0.923 0.047 0.033 0.300
O9 N4 #14 C6 32 45 1 0 119.105 0.923 0.001 0.001 0.300
O8 N4 #14 O9 32 45 32 0 124.414 -3.622 0.002 -0.007 0.300
O9 N4 #14 O8 32 45 32 0 124.414 -3.622 0.001 -0.002 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 2.9020
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O1 #15 1 3 1 7 5.040 0.081 0.146
C2 C1 O1 C6 #6 1 3 7 1 -5.021 0.081 0.146
C6 C1 O1 C2 #2 1 3 7 1 4.986 0.080 0.146
C2 C3 C4 C8 #8 1 2 2 1 1.048 0.001 0.030
C2 C3 C8 C4 #4 1 2 1 2 -0.994 0.001 0.030
C4 C3 C8 C2 #2 2 2 1 1 1.088 0.001 0.030
C3 C4 C5 N2 #12 2 2 1 45 -2.338 0.002 0.020
C3 C4 N2 C5 #5 2 2 45 1 2.058 0.002 0.020
C5 C4 N2 C3 #3 1 2 45 2 -1.989 0.002 0.020
C2 N1 O2 O3 #17 1 45 32 32 -1.898 0.012 0.150
C2 N1 O3 O2 #16 1 45 32 32 1.928 0.012 0.150
O2 N1 O3 C2 #2 32 45 32 1 -2.059 0.014 0.150
C4 N2 O4 O5 #19 2 45 32 32 -2.585 0.022 0.150
C4 N2 O5 O4 #18 2 45 32 32 2.589 0.022 0.150
O4 N2 O5 C4 #4 32 45 32 2 -2.884 0.027 0.150
C5 N3 O6 O7 #21 1 45 32 32 -4.375 0.063 0.150
C5 N3 O7 O6 #20 1 45 32 32 4.452 0.065 0.150
O6 N3 O7 C5 #5 32 45 32 1 -4.785 0.075 0.150
C6 N4 O8 O9 #23 1 45 32 32 -2.826 0.026 0.150
C6 N4 O9 O8 #22 1 45 32 32 2.897 0.028 0.150
O8 N4 O9 C6 #6 32 45 32 1 -3.068 0.031 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6473
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 3 1 2 2 0 0.287 -1.004 -0.577 -0.482 -0.427
C1 C2 #2 C3 #3 C8 3 1 2 1 0 -178.555 0.000 0.565 -0.554 0.234
C1 C2 #2 C7 #7 H10 3 1 1 5 0 -76.301 -0.104 -0.256 0.058 0.000
C1 C2 #2 C7 #7 H11 3 1 1 5 0 164.191 -0.001 -0.256 0.058 0.000
C1 C2 #2 C7 #7 H12 3 1 1 5 0 43.684 -0.193 -0.256 0.058 0.000
C1 C2 #2 N1 #11 O2 3 1 45 32 0 69.632 0.006 0.000 0.000 0.100
C1 C2 #2 N1 #11 O3 3 1 45 32 0 -112.529 0.096 0.000 0.000 0.100
C1 C6 #6 C5 #5 C4 3 1 1 2 0 -28.969 0.158 0.000 0.000 0.300
C1 C6 #6 C5 #5 C9 3 1 1 1 0 -157.893 0.023 0.066 -0.156 0.143
C1 C6 #6 C5 #5 N3 3 1 1 45 0 85.344 0.114 0.000 0.000 0.300
C1 C6 #6 C10 #10 H4 3 1 1 5 0 -59.948 -0.149 -0.256 0.058 0.000
C1 C6 #6 C10 #10 H5 3 1 1 5 0 178.646 0.000 -0.256 0.058 0.000
C1 C6 #6 C10 #10 H6 3 1 1 5 0 58.140 -0.154 -0.256 0.058 0.000
C1 C6 #6 N4 #14 O8 3 1 45 32 0 64.453 0.001 0.000 0.000 0.100
C1 C6 #6 N4 #14 O9 3 1 45 32 0 -118.782 0.100 0.000 0.000 0.100
C2 C1 #1 C6 #6 C5 1 3 1 1 0 33.644 0.370 0.103 0.177 0.545
C2 C1 #1 C6 #6 C10 1 3 1 1 0 163.815 0.108 0.103 0.177 0.545
C2 C1 #1 C6 #6 N4 1 3 1 45 0 -82.510 0.170 0.000 0.000 0.550
C2 C3 #3 C4 #4 C5 1 2 2 1 0 1.959 -0.389 -0.403 12.000 0.000
C2 C3 #3 C4 #4 N2 1 2 2 45 0 179.319 0.002 0.000 12.000 0.000
C2 C3 #3 C8 #8 H7 1 2 1 5 0 41.945 -0.037 0.000 -0.184 0.220
C2 C3 #3 C8 #8 H8 1 2 1 5 0 -77.939 -0.131 0.000 -0.184 0.220
C2 C3 #3 C8 #8 H9 1 2 1 5 0 160.871 0.031 0.000 -0.184 0.220
C3 C2 #2 C1 #1 C6 2 1 3 1 0 -18.506 0.431 0.000 0.000 0.550
C3 C2 #2 C1 #1 O1 2 1 3 7 0 167.317 0.056 -0.758 0.112 0.563
C3 C2 #2 C7 #7 H10 2 1 1 5 0 52.571 0.004 0.321 -0.411 0.144
C3 C2 #2 C7 #7 H11 2 1 1 5 0 -66.937 -0.120 0.321 -0.411 0.144
C3 C2 #2 C7 #7 H12 2 1 1 5 0 172.557 0.000 0.321 -0.411 0.144
C3 C2 #2 N1 #11 O2 2 1 45 32 0 -51.934 0.004 0.000 0.000 0.100
C3 C2 #2 N1 #11 O3 2 1 45 32 0 125.905 0.098 0.000 0.000 0.100
C3 C4 #4 C5 #5 C6 2 2 1 1 0 12.883 -1.035 -0.494 0.274 -0.630
C3 C4 #4 C5 #5 C9 2 2 1 1 0 141.381 -0.400 -0.494 0.274 -0.630
C3 C4 #4 C5 #5 N3 2 2 1 45 0 -101.775 -0.513 0.000 0.000 -0.650
C3 C4 #4 N2 #12 O4 2 2 45 32 0 115.398 1.805 0.000 2.212 0.000
C3 C4 #4 N2 #12 O5 2 2 45 32 0 -67.496 1.888 0.000 2.212 0.000
C4 C3 #3 C2 #2 C7 2 2 1 1 0 -126.195 -0.536 -0.494 0.274 -0.630
C4 C3 #3 C2 #2 N1 2 2 1 45 0 114.597 -0.637 0.000 0.000 -0.650
C4 C3 #3 C8 #8 H7 2 2 1 5 0 -136.854 -0.561 0.501 -0.410 -0.535
C4 C3 #3 C8 #8 H8 2 2 1 5 0 103.263 -0.634 0.501 -0.410 -0.535
C4 C3 #3 C8 #8 H9 2 2 1 5 0 -17.927 0.024 0.501 -0.410 -0.535
C4 C5 #5 C6 #6 C10 2 1 1 1 0 -156.590 0.250 -0.295 0.438 0.584
C4 C5 #5 C6 #6 N4 2 1 1 45 0 84.840 0.110 0.000 0.000 0.300
C4 C5 #5 C9 #9 H1 2 1 1 5 0 -53.729 -0.008 0.321 -0.411 0.144
C4 C5 #5 C9 #9 H2 2 1 1 5 0 -174.385 0.000 0.321 -0.411 0.144
C4 C5 #5 C9 #9 H3 2 1 1 5 0 65.979 -0.114 0.321 -0.411 0.144
C4 C5 #5 N3 #13 O6 2 1 45 32 0 52.372 0.004 0.000 0.000 0.100
C4 C5 #5 N3 #13 O7 2 1 45 32 0 -132.601 0.090 0.000 0.000 0.100
C5 C4 #4 C3 #3 C8 1 2 2 1 0 -179.308 0.002 -0.403 12.000 0.000
C5 C4 #4 N2 #12 O4 1 2 45 32 0 -66.847 1.860 0.000 2.200 0.000
C5 C4 #4 N2 #12 O5 1 2 45 32 0 110.258 1.936 0.000 2.200 0.000
C5 C6 #6 C1 #1 O1 1 1 3 7 0 -152.139 0.223 0.825 0.139 0.325
C5 C6 #6 C10 #10 H4 1 1 1 5 0 70.889 -0.117 0.639 -0.630 0.264
C5 C6 #6 C10 #10 H5 1 1 1 5 0 -50.517 0.163 0.639 -0.630 0.264
C5 C6 #6 C10 #10 H6 1 1 1 5 0 -171.024 0.003 0.639 -0.630 0.264
C5 C6 #6 N4 #14 O8 1 1 45 32 0 -57.614 0.000 0.000 0.000 0.100
C5 C6 #6 N4 #14 O9 1 1 45 32 0 119.151 0.100 0.000 0.000 0.100
C6 C1 #1 C2 #2 C7 1 3 1 1 0 109.247 0.695 0.103 0.177 0.545
C6 C1 #1 C2 #2 N1 1 3 1 45 0 -135.490 0.464 0.000 0.000 0.550
C6 C5 #5 C4 #4 N2 1 1 2 45 0 -164.566 0.000 0.000 0.000 0.000
C6 C5 #5 C9 #9 H1 1 1 1 5 0 74.585 -0.144 0.639 -0.630 0.264
C6 C5 #5 C9 #9 H2 1 1 1 5 0 -46.071 0.248 0.639 -0.630 0.264
C6 C5 #5 C9 #9 H3 1 1 1 5 0 -165.707 0.007 0.639 -0.630 0.264
C6 C5 #5 N3 #13 O6 1 1 45 32 0 -66.516 0.003 0.000 0.000 0.100
C6 C5 #5 N3 #13 O7 1 1 45 32 0 108.511 0.091 0.000 0.000 0.100
C7 C2 #2 C1 #1 O1 1 1 3 7 0 -64.930 0.707 0.825 0.139 0.325
C7 C2 #2 C3 #3 C8 1 1 2 1 0 54.963 0.533 0.419 0.296 0.282
C7 C2 #2 N1 #11 O2 1 1 45 32 0 -173.825 0.003 0.000 0.000 0.100
C7 C2 #2 N1 #11 O3 1 1 45 32 0 4.015 0.099 0.000 0.000 0.100
C8 C3 #3 C2 #2 N1 1 2 1 45 0 -64.245 0.000 0.000 0.000 0.000
C8 C3 #3 C4 #4 N2 1 2 2 45 0 -1.947 0.014 0.000 12.000 0.000
C9 C5 #5 C4 #4 N2 1 1 2 45 0 -36.068 0.000 0.000 0.000 0.000
C9 C5 #5 C6 #6 C10 1 1 1 1 0 74.486 0.743 0.103 0.681 0.332
C9 C5 #5 C6 #6 N4 1 1 1 45 0 -44.083 0.049 0.000 0.000 0.300
C9 C5 #5 N3 #13 O6 1 1 45 32 0 173.251 0.003 0.000 0.000 0.100
C9 C5 #5 N3 #13 O7 1 1 45 32 0 -11.721 0.091 0.000 0.000 0.100
C10 C6 #6 C1 #1 O1 1 1 3 7 0 -21.968 1.043 0.825 0.139 0.325
C10 C6 #6 C5 #5 N3 1 1 1 45 0 -42.277 0.060 0.000 0.000 0.300
C10 C6 #6 N4 #14 O8 1 1 45 32 0 179.400 0.000 0.000 0.000 0.100
C10 C6 #6 N4 #14 O9 1 1 45 32 0 -3.834 0.099 0.000 0.000 0.100
N1 C2 #2 C1 #1 O1 45 1 3 7 0 50.333 0.262 0.000 0.400 0.400
N1 C2 #2 C7 #7 H10 45 1 1 5 0 171.595 0.014 0.000 0.000 0.300
N1 C2 #2 C7 #7 H11 45 1 1 5 0 52.087 0.013 0.000 0.000 0.300
N1 C2 #2 C7 #7 H12 45 1 1 5 0 -68.419 0.014 0.000 0.000 0.300
N2 C4 #4 C5 #5 N3 45 2 1 45 0 80.777 0.000 0.000 0.000 0.000
N3 C5 #5 C6 #6 N4 45 1 1 45 0 -160.846 0.069 0.000 0.000 0.300
N3 C5 #5 C9 #9 H1 45 1 1 5 0 -169.452 0.022 0.000 0.000 0.300
N3 C5 #5 C9 #9 H2 45 1 1 5 0 69.891 0.020 0.000 0.000 0.300
N3 C5 #5 C9 #9 H3 45 1 1 5 0 -49.744 0.021 0.000 0.000 0.300
N4 C6 #6 C1 #1 O1 45 1 3 7 0 91.707 0.617 0.000 0.400 0.400
N4 C6 #6 C10 #10 H4 45 1 1 5 0 -170.717 0.017 0.000 0.000 0.300
N4 C6 #6 C10 #10 H5 45 1 1 5 0 67.877 0.013 0.000 0.000 0.300
N4 C6 #6 C10 #10 H6 45 1 1 5 0 -52.630 0.011 0.000 0.000 0.300
TOTAL TORSION STRAIN ENERGY = 9.2965
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-90.773 53.568 123.561 -69.993 -150.879 6.537
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.879 2.254 3.556 -1.302 2.521 4.095 0.067
C5 #5 C2 #2 3.096 0.538 1.184 -0.646 13.165 3.938 0.068
C6 #6 C3 #3 2.992 1.355 2.336 -0.981 -6.815 4.075 0.067
C7 #7 C4 #4 3.646 -0.009 0.266 -0.275 0.000 4.075 0.067
C7 #7 C5 #5 4.269 -0.056 0.024 -0.080 0.000 3.938 0.068
C7 #7 C6 #6 3.640 -0.044 0.182 -0.226 0.000 3.938 0.068
C8 #8 C1 #1 3.962 -0.068 0.068 -0.135 3.844 3.961 0.068
C8 #8 C5 #5 3.994 -0.067 0.056 -0.123 3.220 3.938 0.068
C8 #8 C6 #6 4.505 -0.044 0.012 -0.056 3.034 3.938 0.068
C8 #8 C7 #7 3.057 0.651 1.351 -0.700 0.000 3.938 0.068
C9 #9 C1 #1 3.959 -0.068 0.068 -0.136 0.000 3.961 0.068
C9 #9 C2 #2 4.466 -0.046 0.013 -0.059 0.000 3.938 0.068
C9 #9 C3 #3 3.801 -0.050 0.160 -0.210 0.000 4.075 0.067
C10 #10 C2 #2 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068
C10 #10 C3 #3 4.441 -0.054 0.022 -0.076 0.000 4.075 0.067
C10 #10 C4 #4 3.913 -0.062 0.111 -0.173 0.000 4.075 0.067
C10 #10 C9 #9 3.286 0.173 0.612 -0.439 0.000 3.938 0.068
N1 #11 C4 #4 3.504 0.102 0.496 -0.394 3.710 4.115 0.069
N1 #11 C5 #5 4.109 -0.067 0.047 -0.114 24.165 3.984 0.070
N1 #11 C6 #6 3.750 -0.057 0.150 -0.207 15.787 3.984 0.070
N1 #11 C8 #8 3.060 0.786 1.558 -0.772 8.852 3.984 0.070
N2 #12 C1 #1 4.329 -0.059 0.026 -0.084 28.388 4.006 0.070
N2 #12 C2 #2 3.834 -0.066 0.114 -0.179 23.542 3.984 0.070
N2 #12 C6 #6 3.843 -0.066 0.110 -0.177 16.100 3.984 0.070
N2 #12 C8 #8 2.882 1.705 2.839 -1.133 9.810 3.984 0.070
N2 #12 C9 #9 2.848 1.953 3.174 -1.221 0.000 3.984 0.070
N3 #13 C1 #1 3.284 0.265 0.774 -0.509 26.769 4.006 0.070
N3 #13 C2 #2 3.851 -0.067 0.108 -0.174 29.918 3.984 0.070
N3 #13 C3 #3 3.415 0.200 0.665 -0.465 -15.888 4.115 0.069
N3 #13 C10 #10 2.821 2.180 3.479 -1.299 0.000 3.984 0.070
N3 #13 N1 #11 4.355 -0.060 0.026 -0.087 48.224 4.028 0.072
N3 #13 N2 #12 3.102 0.783 1.569 -0.786 52.813 4.028 0.072
N4 #14 C2 #2 3.249 0.293 0.818 -0.526 26.534 3.984 0.070
N4 #14 C3 #3 3.553 0.062 0.421 -0.360 -20.372 4.115 0.069
N4 #14 C4 #4 3.223 0.583 1.259 -0.676 4.029 4.115 0.069
N4 #14 C7 #7 3.604 -0.024 0.244 -0.268 0.000 3.984 0.070
N4 #14 C9 #9 2.821 2.179 3.478 -1.299 0.000 3.984 0.070
N4 #14 N1 #11 4.629 -0.046 0.012 -0.058 45.397 4.028 0.072
N4 #14 N2 #12 4.341 -0.061 0.027 -0.088 50.543 4.028 0.072
N4 #14 N3 #13 3.783 -0.058 0.160 -0.218 41.567 4.028 0.072
O1 #15 C3 #3 3.722 -0.054 0.116 -0.169 10.401 3.916 0.061
O1 #15 C4 #4 4.100 -0.056 0.034 -0.090 -3.019 3.916 0.061
O1 #15 C5 #5 3.710 -0.067 0.075 -0.142 -14.286 3.747 0.067
O1 #15 C7 #7 3.027 0.333 0.865 -0.532 0.000 3.747 0.067
O1 #15 C10 #10 2.724 1.530 2.577 -1.046 0.000 3.747 0.067
O1 #15 N1 #11 2.774 1.491 2.527 -1.036 -40.202 3.805 0.067
O1 #15 N3 #13 4.135 -0.055 0.023 -0.078 -36.172 3.805 0.067
O1 #15 N4 #14 3.107 0.273 0.773 -0.500 -35.960 3.805 0.067
O2 #16 C1 #1 2.894 0.937 1.765 -0.828 -19.705 3.823 0.068
O2 #16 C3 #3 2.831 1.775 2.892 -1.117 12.424 3.955 0.064
O2 #16 C4 #4 3.505 0.005 0.288 -0.283 -3.215 3.955 0.064
O2 #16 C5 #5 4.014 -0.062 0.033 -0.096 -16.080 3.795 0.069
O2 #16 C6 #6 3.931 -0.066 0.044 -0.110 -13.066 3.795 0.069
O2 #16 C7 #7 3.644 -0.065 0.115 -0.180 0.000 3.795 0.069
O2 #16 C8 #8 3.437 -0.025 0.238 -0.263 -6.844 3.795 0.069
O2 #16 N3 #13 3.821 -0.070 0.077 -0.147 -35.673 3.850 0.070
O2 #16 O1 #15 3.276 -0.046 0.214 -0.260 29.590 3.559 0.076
O3 #17 C1 #1 3.304 0.059 0.412 -0.353 -17.300 3.823 0.068
O3 #17 C3 #3 3.465 0.026 0.330 -0.304 10.182 3.955 0.064
O3 #17 C7 #7 2.650 2.503 3.905 -1.402 0.000 3.795 0.069
O3 #17 C8 #8 3.680 -0.067 0.102 -0.169 -6.398 3.795 0.069
O3 #17 O1 #15 3.330 -0.059 0.175 -0.234 29.120 3.559 0.076
O4 #18 C3 #3 3.271 0.201 0.643 -0.442 10.778 3.955 0.064
O4 #18 C5 #5 2.957 0.627 1.322 -0.696 -16.295 3.795 0.069
O4 #18 C8 #8 3.692 -0.067 0.098 -0.165 -6.377 3.795 0.069
O4 #18 C9 #9 3.257 0.078 0.451 -0.373 0.000 3.795 0.069
O4 #18 N3 #13 2.959 0.780 1.550 -0.771 -45.898 3.850 0.070
O5 #19 C2 #2 4.372 -0.044 0.011 -0.054 -17.158 3.795 0.069
O5 #19 C3 #3 2.929 1.182 2.081 -0.899 12.017 3.955 0.064
O5 #19 C5 #5 3.323 0.029 0.357 -0.328 -14.531 3.795 0.069
O5 #19 C8 #8 3.046 0.387 0.962 -0.575 -7.707 3.795 0.069
O5 #19 C9 #9 3.334 0.022 0.343 -0.321 0.000 3.795 0.069
O5 #19 N3 #13 4.221 -0.055 0.021 -0.077 -32.336 3.850 0.070
O6 #20 C1 #1 3.134 0.256 0.752 -0.496 -24.293 3.823 0.068
O6 #20 C2 #2 3.543 -0.052 0.164 -0.216 -21.116 3.795 0.069
O6 #20 C3 #3 3.313 0.150 0.557 -0.407 14.192 3.955 0.064
O6 #20 C4 #4 2.755 2.396 3.722 -1.327 -3.056 3.955 0.064
O6 #20 C6 #6 2.912 0.785 1.553 -0.768 -13.168 3.795 0.069
O6 #20 C9 #9 3.637 -0.064 0.118 -0.182 0.000 3.795 0.069
O6 #20 C10 #10 3.247 0.087 0.469 -0.381 0.000 3.795 0.069
O6 #20 N1 #11 3.606 -0.055 0.160 -0.215 -37.776 3.850 0.070
O6 #20 N2 #12 3.564 -0.047 0.184 -0.232 -39.922 3.850 0.070
O6 #20 N4 #14 4.380 -0.047 0.013 -0.060 -31.176 3.850 0.070
O6 #20 O1 #15 3.830 -0.064 0.029 -0.094 25.367 3.559 0.076
O6 #20 O2 #16 2.832 0.653 1.403 -0.750 31.158 3.620 0.076
O6 #20 O4 #18 3.367 -0.055 0.190 -0.245 26.279 3.620 0.076
O7 #21 C1 #1 4.365 -0.045 0.012 -0.057 -17.521 3.823 0.068
O7 #21 C4 #4 3.446 0.037 0.353 -0.316 -2.452 3.955 0.064
O7 #21 C6 #6 3.315 0.034 0.366 -0.333 -11.591 3.795 0.069
O7 #21 C9 #9 2.633 2.680 4.140 -1.460 0.000 3.795 0.069
O7 #21 C10 #10 3.241 0.093 0.478 -0.385 0.000 3.795 0.069
O7 #21 N2 #12 3.785 -0.070 0.087 -0.157 -37.626 3.850 0.070
O7 #21 N4 #14 4.464 -0.043 0.010 -0.053 -30.596 3.850 0.070
O7 #21 O4 #18 3.394 -0.060 0.172 -0.232 26.070 3.620 0.076
O8 #22 C1 #1 2.811 1.369 2.368 -0.999 -20.282 3.823 0.068
O8 #22 C2 #2 3.051 0.376 0.945 -0.569 -24.468 3.795 0.069
O8 #22 C3 #3 3.126 0.468 1.060 -0.592 15.026 3.955 0.064
O8 #22 C4 #4 3.010 0.824 1.579 -0.755 -3.736 3.955 0.064
O8 #22 C5 #5 2.845 1.083 1.975 -0.892 -16.930 3.795 0.069
O8 #22 C7 #7 3.072 0.332 0.877 -0.545 0.000 3.795 0.069
O8 #22 C8 #8 4.235 -0.051 0.017 -0.067 -5.569 3.795 0.069
O8 #22 C9 #9 3.136 0.219 0.696 -0.476 0.000 3.795 0.069
O8 #22 C10 #10 3.626 -0.063 0.123 -0.186 0.000 3.795 0.069
O8 #22 N2 #12 3.979 -0.067 0.046 -0.113 -35.814 3.850 0.070
O8 #22 N3 #13 4.332 -0.049 0.015 -0.065 -31.518 3.850 0.070
O8 #22 O1 #15 3.685 -0.072 0.048 -0.121 26.349 3.559 0.076
O8 #22 O5 #19 3.993 -0.059 0.021 -0.080 22.209 3.620 0.076
O9 #23 C1 #1 3.328 0.041 0.377 -0.337 -17.174 3.823 0.068
O9 #23 C2 #2 4.383 -0.043 0.010 -0.054 -17.117 3.795 0.069
O9 #23 C4 #4 4.377 -0.049 0.017 -0.066 -2.582 3.955 0.064
O9 #23 C5 #5 3.410 -0.015 0.262 -0.277 -14.165 3.795 0.069
O9 #23 C9 #9 3.387 -0.006 0.284 -0.290 0.000 3.795 0.069
O9 #23 C10 #10 2.622 2.807 4.309 -1.502 0.000 3.795 0.069
O9 #23 O1 #15 3.708 -0.071 0.045 -0.116 26.190 3.559 0.076
H1 #24 C3 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025
H1 #24 C4 #4 2.812 0.445 0.786 -0.341 0.000 3.793 0.025
H1 #24 C6 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H1 #24 C10 #10 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028
H1 #24 N2 #12 2.986 0.120 0.330 -0.211 0.000 3.667 0.028
H1 #24 N3 #13 3.468 -0.024 0.056 -0.080 0.000 3.667 0.028
H1 #24 N4 #14 2.657 0.664 1.109 -0.445 0.000 3.667 0.028
H1 #24 O4 #18 3.689 -0.027 0.011 -0.038 0.000 3.368 0.034
H1 #24 O5 #19 3.057 -0.014 0.116 -0.130 0.000 3.368 0.034
H1 #24 O8 #22 2.625 0.312 0.659 -0.347 0.000 3.368 0.034
H1 #24 O9 #23 3.206 -0.031 0.064 -0.095 0.000 3.368 0.034
H2 #25 C4 #4 3.522 -0.017 0.063 -0.080 0.000 3.793 0.025
H2 #25 C6 #6 2.766 0.313 0.622 -0.309 0.000 3.599 0.028
H2 #25 C10 #10 2.932 0.120 0.332 -0.213 0.000 3.599 0.028
H2 #25 N2 #12 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028
H2 #25 N3 #13 2.837 0.281 0.574 -0.293 0.000 3.667 0.028
H2 #25 N4 #14 2.927 0.171 0.410 -0.239 0.000 3.667 0.028
H2 #25 O7 #21 2.651 0.268 0.593 -0.326 0.000 3.368 0.034
H2 #25 O8 #22 3.569 -0.031 0.016 -0.047 0.000 3.368 0.034
H2 #25 O9 #23 3.100 -0.021 0.097 -0.118 0.000 3.368 0.034
H3 #26 C4 #4 2.915 0.274 0.545 -0.271 0.000 3.793 0.025
H3 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028
H3 #26 N2 #12 2.668 0.633 1.067 -0.434 0.000 3.667 0.028
H3 #26 N3 #13 2.686 0.581 0.996 -0.415 0.000 3.667 0.028
H3 #26 N4 #14 3.904 -0.024 0.012 -0.037 0.000 3.667 0.028
H3 #26 O4 #18 2.737 0.154 0.419 -0.265 0.000 3.368 0.034
H3 #26 O5 #19 3.170 -0.028 0.074 -0.102 0.000 3.368 0.034
H3 #26 O7 #21 2.530 0.525 0.964 -0.439 0.000 3.368 0.034
H4 #27 C1 #1 2.779 0.327 0.639 -0.312 0.000 3.633 0.027
H4 #27 C5 #5 2.977 0.088 0.281 -0.193 0.000 3.599 0.028
H4 #27 C9 #9 3.866 -0.024 0.011 -0.035 0.000 3.599 0.028
H4 #27 N3 #13 2.615 0.800 1.293 -0.493 0.000 3.667 0.028
H4 #27 N4 #14 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028
H4 #27 O1 #15 2.826 0.035 0.226 -0.191 0.000 3.280 0.036
H4 #27 O6 #20 2.723 0.169 0.443 -0.274 0.000 3.368 0.034
H4 #27 O7 #21 3.009 -0.004 0.140 -0.144 0.000 3.368 0.034
H5 #28 C1 #1 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027
H5 #28 C5 #5 2.832 0.220 0.485 -0.266 0.000 3.599 0.028
H5 #28 C9 #9 2.968 0.093 0.290 -0.196 0.000 3.599 0.028
H5 #28 N3 #13 2.990 0.117 0.326 -0.209 0.000 3.667 0.028
H5 #28 N4 #14 2.811 0.320 0.630 -0.310 0.000 3.667 0.028
H5 #28 O7 #21 3.006 -0.003 0.142 -0.144 0.000 3.368 0.034
H5 #28 O9 #23 2.665 0.246 0.561 -0.315 0.000 3.368 0.034
H5 #28 H2 #25 2.286 0.235 0.470 -0.235 0.000 2.970 0.022
H6 #29 C1 #1 2.773 0.338 0.654 -0.316 0.000 3.633 0.027
H6 #29 C5 #5 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028
H6 #29 N3 #13 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028
H6 #29 N4 #14 2.687 0.580 0.994 -0.414 0.000 3.667 0.028
H6 #29 O1 #15 2.546 0.349 0.723 -0.374 0.000 3.280 0.036
H6 #29 O9 #23 2.500 0.612 1.086 -0.474 0.000 3.368 0.034
H7 #30 C2 #2 2.733 0.370 0.704 -0.334 0.000 3.599 0.028
H7 #30 C4 #4 3.339 0.007 0.119 -0.113 0.000 3.793 0.025
H7 #30 C7 #7 3.166 0.008 0.137 -0.129 0.000 3.599 0.028
H7 #30 N1 #11 2.646 0.697 1.154 -0.457 0.000 3.667 0.028
H7 #30 N2 #12 3.795 -0.026 0.018 -0.044 0.000 3.667 0.028
H7 #30 O2 #16 3.025 -0.008 0.131 -0.139 0.000 3.368 0.034
H7 #30 O3 #17 3.023 -0.007 0.133 -0.140 0.000 3.368 0.034
H8 #31 C2 #2 2.979 0.086 0.278 -0.192 0.000 3.599 0.028
H8 #31 C4 #4 3.146 0.072 0.238 -0.166 0.000 3.793 0.025
H8 #31 C7 #7 2.911 0.137 0.359 -0.223 0.000 3.599 0.028
H8 #31 N1 #11 3.698 -0.028 0.025 -0.052 0.000 3.667 0.028
H8 #31 N2 #12 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028
H8 #31 O5 #19 3.210 -0.031 0.063 -0.094 0.000 3.368 0.034
H9 #32 C2 #2 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028
H9 #32 C4 #4 2.740 0.609 1.011 -0.402 0.000 3.793 0.025
H9 #32 N1 #11 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028
H9 #32 N2 #12 2.518 1.201 1.828 -0.627 0.000 3.667 0.028
H9 #32 O4 #18 3.128 -0.024 0.087 -0.112 0.000 3.368 0.034
H9 #32 O5 #19 2.630 0.303 0.646 -0.343 0.000 3.368 0.034
H10 #33 C1 #1 2.933 0.139 0.359 -0.220 0.000 3.633 0.027
H10 #33 C3 #3 2.787 0.497 0.858 -0.361 0.000 3.793 0.025
H10 #33 C4 #4 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025
H10 #33 C6 #6 3.646 -0.028 0.024 -0.052 0.000 3.599 0.028
H10 #33 C8 #8 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028
H10 #33 N1 #11 3.477 -0.024 0.054 -0.079 0.000 3.667 0.028
H10 #33 N4 #14 3.187 0.018 0.157 -0.138 0.000 3.667 0.028
H10 #33 O1 #15 3.571 -0.029 0.012 -0.041 0.000 3.280 0.036
H10 #33 O8 #22 2.371 1.143 1.808 -0.664 0.000 3.368 0.034
H10 #33 H8 #31 2.888 -0.021 0.031 -0.052 0.000 2.970 0.022
H11 #34 C1 #1 3.484 -0.025 0.047 -0.072 0.000 3.633 0.027
H11 #34 C3 #3 2.896 0.300 0.582 -0.282 0.000 3.793 0.025
H11 #34 C8 #8 2.822 0.232 0.503 -0.272 0.000 3.599 0.028
H11 #34 N1 #11 2.705 0.534 0.931 -0.397 0.000 3.667 0.028
H11 #34 O3 #17 2.524 0.543 0.990 -0.447 0.000 3.368 0.034
H11 #34 H7 #30 2.695 -0.009 0.072 -0.081 0.000 2.970 0.022
H11 #34 H8 #31 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H12 #35 C1 #1 2.669 0.557 0.960 -0.404 0.000 3.633 0.027
H12 #35 C3 #3 3.513 -0.017 0.064 -0.081 0.000 3.793 0.025
H12 #35 N1 #11 2.830 0.292 0.589 -0.298 0.000 3.667 0.028
H12 #35 N4 #14 3.845 -0.026 0.015 -0.041 0.000 3.667 0.028
H12 #35 O1 #15 2.697 0.128 0.386 -0.258 0.000 3.280 0.036
H12 #35 O3 #17 2.694 0.205 0.499 -0.294 0.000 3.368 0.034
H12 #35 O8 #22 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ 981051409
New Structure Name/Conformational Index: DAWXII
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CE4R C2 #2 CE4R C3 #3 CR4R C4 #4 CR4R
N5 #5 NC=C C6 #6 CR N7 #7 N2OX N8 #8 N=N
C9 #9 CR O10 #10 OXN F11 #11 F F12 #12 F
F13 #13 F F14 #14 F H5 #15 HNCC H61 #16 HC
H62 #17 HC H63 #18 HC H91 #19 HC H92 #20 HC
H93 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 30 C2 #2 30 C3 #3 20 C4 #4 20
N5 #5 40 C6 #6 1 N7 #7 67 N8 #8 9
C9 #9 1 O10 #10 32 F11 #11 11 F12 #12 11
F13 #13 11 F14 #14 11 H5 #15 28 H61 #16 5
H62 #17 5 H63 #18 5 H91 #19 5 H92 #20 5
H93 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000
C9 #9 0.000 O10 #10 0.000 F11 #11 0.000 F12 #12 0.000
F13 #13 0.000 F14 #14 0.000 H5 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000
H93 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.040 C2 #2 -0.205 C3 #3 0.734 C4 #4 0.734
N5 #5 -0.867 C6 #6 0.369 N7 #7 0.907 N8 #8 -0.453
C9 #9 0.246 O10 #10 -0.633 F11 #11 -0.298 F12 #12 -0.298
F13 #13 -0.298 F14 #14 -0.298 H5 #15 0.400 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000
H93 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.33214
Bond Stretching 1.80539
Angle Bending 5.84418
Out-of-Plane Bending -0.05380
Stretch-Bend -1.02974
Bond Torsion
Rotatable Bonds 0.60533
Ring Bonds 1.60470
Total Torsion 2.21003
Nonbonded
vdW Repulsion 22.69971
vdW Attraction -14.54123
Net vdW 8.15848
Electrostatic 25.39761
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 30 30 0 1.354 1.343 0.011 0.089 9.579
C1 #1 C4 #4 30 20 0 1.565 1.507 0.058 0.850 3.977
C1 #1 N5 #5 30 40 0 1.316 1.298 0.018 0.188 8.447
C2 #2 C3 #3 30 20 0 1.502 1.507 -0.005 0.006 3.977
C2 #2 N7 #7 30 67 1 1.409 1.404 0.005 0.010 5.274
C3 #3 C4 #4 20 20 0 1.561 1.526 0.035 0.308 3.663
C3 #3 F11 #11 20 11 0 1.360 1.348 0.012 0.061 6.339
C3 #3 F12 #12 20 11 0 1.360 1.348 0.012 0.061 6.339
C4 #4 F13 #13 20 11 0 1.360 1.348 0.012 0.068 6.339
C4 #4 F14 #14 20 11 0 1.360 1.348 0.012 0.062 6.339
N5 #5 C6 #6 40 1 0 1.450 1.446 0.004 0.005 4.922
N5 #5 H5 #15 40 28 0 1.025 1.018 0.007 0.022 6.576
C6 #6 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H63 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
N7 #7 N8 #8 67 9 0 1.267 1.258 0.009 0.037 6.752
N7 #7 O10 #10 67 32 0 1.275 1.269 0.006 0.018 7.926
N8 #8 C9 #9 9 1 0 1.464 1.458 0.006 0.013 4.763
C9 #9 H91 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #9 H92 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #9 H93 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.8054
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 30 30 20 4 91.756 95.513 -3.757 0.355 1.117
C2 C1 #1 N5 30 30 40 0 137.551 145.470 -7.919 1.024 0.706
C4 C1 #1 N5 20 30 40 0 130.688 134.526 -3.838 0.255 0.769
C1 C2 #2 C3 30 30 20 4 95.970 95.513 0.457 0.005 1.117
C1 C2 #2 N7 30 30 67 1 129.896 125.792 4.104 0.325 0.907
C3 C2 #2 N7 20 30 67 1 134.117 138.631 -4.514 0.324 0.704
C2 C3 #3 C4 30 20 20 4 86.546 85.303 1.243 0.047 1.399
C2 C3 #3 F11 30 20 11 0 117.320 120.309 -2.989 0.199 0.997
C2 C3 #3 F12 30 20 11 0 117.343 120.309 -2.966 0.196 0.997
C4 C3 #3 F11 20 20 11 0 115.164 116.673 -1.509 0.053 1.051
C4 C3 #3 F12 20 20 11 0 115.237 116.673 -1.436 0.048 1.051
F11 C3 #3 F12 11 20 11 0 105.083 108.020 -2.937 0.290 1.504
C1 C4 #4 C3 30 20 20 4 85.644 85.303 0.341 0.004 1.399
C1 C4 #4 F13 30 20 11 0 116.842 120.309 -3.467 0.269 0.997
C1 C4 #4 F14 30 20 11 0 117.120 120.309 -3.189 0.227 0.997
C3 C4 #4 F13 20 20 11 0 115.759 116.673 -0.914 0.019 1.051
C3 C4 #4 F14 20 20 11 0 115.734 116.673 -0.939 0.020 1.051
F13 C4 #4 F14 11 20 11 0 105.460 108.020 -2.560 0.220 1.504
C1 N5 #5 C6 30 40 1 0 123.651 118.604 5.047 0.552 1.024
C1 N5 #5 H5 30 40 28 0 120.138 119.230 0.908 0.012 0.656
C6 N5 #5 H5 1 40 28 0 114.480 112.374 2.106 0.066 0.689
N5 C6 #6 H61 40 1 5 0 110.576 109.870 0.706 0.008 0.719
N5 C6 #6 H62 40 1 5 0 111.156 109.870 1.286 0.026 0.719
N5 C6 #6 H63 40 1 5 0 109.716 109.870 -0.154 0.000 0.719
H61 C6 #6 H62 5 1 5 0 109.079 108.836 0.243 0.001 0.516
H61 C6 #6 H63 5 1 5 0 108.268 108.836 -0.568 0.004 0.516
H62 C6 #6 H63 5 1 5 0 107.962 108.836 -0.874 0.009 0.516
C2 N7 #7 N8 30 67 9 1 117.262 118.899 -1.637 0.068 1.142
C2 N7 #7 O10 30 67 32 1 115.780 114.854 0.926 0.026 1.370
N8 N7 #7 O10 9 67 32 0 126.955 125.531 1.424 0.058 1.325
N7 N8 #8 C9 67 9 1 0 112.136 106.413 5.723 0.959 1.391
N8 C9 #9 H91 9 1 5 0 111.618 109.894 1.724 0.047 0.733
N8 C9 #9 H92 9 1 5 0 108.715 109.894 -1.179 0.023 0.733
N8 C9 #9 H93 9 1 5 0 111.605 109.894 1.711 0.046 0.733
H91 C9 #9 H92 5 1 5 0 107.414 108.836 -1.422 0.023 0.516
H91 C9 #9 H93 5 1 5 0 109.891 108.836 1.055 0.013 0.516
H92 C9 #9 H93 5 1 5 0 107.409 108.836 -1.427 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 5.8442
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 30 30 20 4 91.756 -3.757 0.011 -0.076 0.705
C4 C1 #1 C2 20 30 30 4 91.756 -3.757 0.058 -0.225 0.413
C2 C1 #1 N5 30 30 40 0 137.551 -7.919 0.011 -0.068 0.300
N5 C1 #1 C2 40 30 30 0 137.551 -7.919 0.018 -0.107 0.300
C4 C1 #1 N5 20 30 40 0 130.688 -3.838 0.058 -0.167 0.300
N5 C1 #1 C4 40 30 20 0 130.688 -3.838 0.018 -0.052 0.300
C1 C2 #2 C3 30 30 20 4 95.970 0.457 0.011 0.009 0.705
C3 C2 #2 C1 20 30 30 4 95.970 0.457 -0.005 -0.002 0.413
C1 C2 #2 N7 30 30 67 2 129.896 4.104 0.011 0.035 0.300
N7 C2 #2 C1 67 30 30 2 129.896 4.104 0.005 0.016 0.300
C3 C2 #2 N7 20 30 67 2 134.117 -4.514 -0.005 0.016 0.300
N7 C2 #2 C3 67 30 20 2 134.117 -4.514 0.005 -0.017 0.300
C2 C3 #3 C4 30 20 20 4 86.546 1.243 -0.005 -0.008 0.529
C4 C3 #3 C2 20 20 30 4 86.546 1.243 0.035 0.038 0.340
C2 C3 #3 F11 30 20 11 0 117.320 -2.989 -0.005 0.010 0.300
F11 C3 #3 C2 11 20 30 0 117.320 -2.989 0.012 -0.026 0.300
C2 C3 #3 F12 30 20 11 0 117.343 -2.966 -0.005 0.010 0.300
F12 C3 #3 C2 11 20 30 0 117.343 -2.966 0.012 -0.026 0.300
C4 C3 #3 F11 20 20 11 0 115.164 -1.509 0.035 -0.040 0.300
F11 C3 #3 C4 11 20 20 0 115.164 -1.509 0.012 -0.013 0.300
C4 C3 #3 F12 20 20 11 0 115.237 -1.436 0.035 -0.038 0.300
F12 C3 #3 C4 11 20 20 0 115.237 -1.436 0.012 -0.013 0.300
F11 C3 #3 F12 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300
F12 C3 #3 F11 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300
C1 C4 #4 C3 30 20 20 4 85.644 0.341 0.058 0.026 0.529
C3 C4 #4 C1 20 20 30 4 85.644 0.341 0.035 0.010 0.340
C1 C4 #4 F13 30 20 11 0 116.842 -3.467 0.058 -0.151 0.300
F13 C4 #4 C1 11 20 30 0 116.842 -3.467 0.012 -0.032 0.300
C1 C4 #4 F14 30 20 11 0 117.120 -3.189 0.058 -0.139 0.300
F14 C4 #4 C1 11 20 30 0 117.120 -3.189 0.012 -0.028 0.300
C3 C4 #4 F13 20 20 11 0 115.759 -0.914 0.035 -0.024 0.300
F13 C4 #4 C3 11 20 20 0 115.759 -0.914 0.012 -0.008 0.300
C3 C4 #4 F14 20 20 11 0 115.734 -0.939 0.035 -0.025 0.300
F14 C4 #4 C3 11 20 20 0 115.734 -0.939 0.012 -0.008 0.300
F13 C4 #4 F14 11 20 11 0 105.460 -2.560 0.012 -0.024 0.300
F14 C4 #4 F13 11 20 11 0 105.460 -2.560 0.012 -0.023 0.300
C1 N5 #5 C6 30 40 1 0 123.651 5.047 0.018 0.068 0.300
C6 N5 #5 C1 1 40 30 0 123.651 5.047 0.004 0.014 0.300
C1 N5 #5 H5 30 40 28 0 120.138 0.908 0.018 0.012 0.300
H5 N5 #5 C1 28 40 30 0 120.138 0.908 0.007 0.002 0.100
C6 N5 #5 H5 1 40 28 0 114.480 2.106 0.004 0.005 0.238
H5 N5 #5 C6 28 40 1 0 114.480 2.106 0.007 0.003 0.091
N5 C6 #6 H61 40 1 5 0 110.576 0.706 0.004 0.002 0.335
H61 C6 #6 N5 5 1 40 0 110.576 0.706 0.002 0.000 0.023
N5 C6 #6 H62 40 1 5 0 111.156 1.286 0.004 0.004 0.335
H62 C6 #6 N5 5 1 40 0 111.156 1.286 0.002 0.000 0.023
N5 C6 #6 H63 40 1 5 0 109.716 -0.154 0.004 0.000 0.335
H63 C6 #6 N5 5 1 40 0 109.716 -0.154 0.001 0.000 0.023
H61 C6 #6 H62 5 1 5 0 109.079 0.243 0.002 0.000 0.115
H62 C6 #6 H61 5 1 5 0 109.079 0.243 0.002 0.000 0.115
H61 C6 #6 H63 5 1 5 0 108.268 -0.568 0.002 0.000 0.115
H63 C6 #6 H61 5 1 5 0 108.268 -0.568 0.001 0.000 0.115
H62 C6 #6 H63 5 1 5 0 107.962 -0.874 0.002 0.000 0.115
H63 C6 #6 H62 5 1 5 0 107.962 -0.874 0.001 0.000 0.115
C2 N7 #7 N8 30 67 9 2 117.262 -1.637 0.005 -0.006 0.300
N8 N7 #7 C2 9 67 30 2 117.262 -1.637 0.009 -0.011 0.300
C2 N7 #7 O10 30 67 32 1 115.780 0.926 0.005 0.004 0.300
O10 N7 #7 C2 32 67 30 1 115.780 0.926 0.006 0.004 0.300
N8 N7 #7 O10 9 67 32 0 126.955 1.424 0.009 0.009 0.300
O10 N7 #7 N8 32 67 9 0 126.955 1.424 0.006 0.006 0.300
N7 N8 #8 C9 67 9 1 0 112.136 5.723 0.009 0.038 0.300
C9 N8 #8 N7 1 9 67 0 112.136 5.723 0.006 0.027 0.300
N8 C9 #9 H91 9 1 5 0 111.618 1.724 0.006 0.011 0.418
H91 C9 #9 N8 5 1 9 0 111.618 1.724 0.002 0.000 0.040
N8 C9 #9 H92 9 1 5 0 108.715 -1.179 0.006 -0.008 0.418
H92 C9 #9 N8 5 1 9 0 108.715 -1.179 0.002 0.000 0.040
N8 C9 #9 H93 9 1 5 0 111.605 1.711 0.006 0.011 0.418
H93 C9 #9 N8 5 1 9 0 111.605 1.711 0.003 0.000 0.040
H91 C9 #9 H92 5 1 5 0 107.414 -1.422 0.002 -0.001 0.115
H92 C9 #9 H91 5 1 5 0 107.414 -1.422 0.002 -0.001 0.115
H91 C9 #9 H93 5 1 5 0 109.891 1.055 0.002 0.001 0.115
H93 C9 #9 H91 5 1 5 0 109.891 1.055 0.003 0.001 0.115
H92 C9 #9 H93 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115
H93 C9 #9 H92 5 1 5 0 107.409 -1.427 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.0297
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C4 N5 #5 30 30 20 40 -0.547 0.000 0.010
C2 C1 N5 C4 #4 30 30 40 20 0.810 0.000 0.010
C4 C1 N5 C2 #2 20 30 40 30 -0.721 0.000 0.010
C1 C2 C3 N7 #7 30 30 20 67 -0.999 0.000 0.010
C1 C2 N7 C3 #3 30 30 67 20 1.296 0.000 0.010
C3 C2 N7 C1 #1 20 30 67 30 -1.385 0.000 0.010
C1 N5 C6 H5 #15 30 40 1 28 -13.648 -0.020 -0.005
C1 N5 H5 C6 #6 30 40 28 1 13.127 -0.019 -0.005
C6 N5 H5 C1 #1 1 40 28 30 -12.463 -0.017 -0.005
C2 N7 N8 O10 #10 30 67 9 32 0.493 0.000 0.070
C2 N7 O10 N8 #8 30 67 32 9 -0.486 0.000 0.070
N8 N7 O10 C2 #2 9 67 32 30 0.548 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0538
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 30 30 20 20 4 -2.287 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 F11 30 30 20 11 0 -118.921 0.000 0.000 0.000 0.000
C1 C2 #2 C3 #3 F12 30 30 20 11 0 114.435 0.000 0.000 0.000 0.000
C1 C2 #2 N7 #7 N8 30 30 67 9 1 -175.940 0.009 0.000 1.800 0.000
C1 C2 #2 N7 #7 O10 30 30 67 32 1 4.608 0.012 0.000 1.800 0.000
C1 C4 #4 C3 #3 C2 30 20 20 30 4 1.975 0.000 0.000 0.000 0.000
C1 C4 #4 C3 #3 F11 30 20 20 11 0 120.638 0.200 0.000 0.000 0.200
C1 C4 #4 C3 #3 F12 30 20 20 11 0 -116.728 0.199 0.000 0.000 0.200
C1 N5 #5 C6 #6 H61 30 40 1 5 0 68.785 0.013 0.000 0.000 0.250
C1 N5 #5 C6 #6 H62 30 40 1 5 0 -52.525 0.009 0.000 0.000 0.250
C1 N5 #5 C6 #6 H63 30 40 1 5 0 -171.862 0.011 0.000 0.000 0.250
C2 C1 #1 C4 #4 C3 30 30 20 20 4 -2.188 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 F13 30 30 20 11 0 114.551 0.000 0.000 0.000 0.000
C2 C1 #1 C4 #4 F14 30 30 20 11 0 -118.946 0.000 0.000 0.000 0.000
C2 C1 #1 N5 #5 C6 30 30 40 1 0 -170.524 0.098 0.000 3.600 0.000
C2 C1 #1 N5 #5 H5 30 30 40 28 0 -6.357 0.044 0.000 3.600 0.000
C2 C3 #3 C4 #4 F13 30 20 20 11 0 -115.804 0.198 0.000 0.000 0.200
C2 C3 #3 C4 #4 F14 30 20 20 11 0 120.061 0.200 0.000 0.000 0.200
C2 N7 #7 N8 #8 C9 30 67 9 1 0 -179.808 0.000 0.000 12.000 0.000
C3 C2 #2 C1 #1 C4 20 30 30 20 4 2.280 0.003 0.000 1.800 0.000
C3 C2 #2 C1 #1 N5 20 30 30 40 0 -178.531 0.008 0.000 12.000 0.000
C3 C2 #2 N7 #7 N8 20 30 67 9 1 2.255 0.003 0.000 1.800 0.000
C3 C2 #2 N7 #7 O10 20 30 67 32 1 -177.197 0.004 0.000 1.800 0.000
C3 C4 #4 C1 #1 N5 20 20 30 40 0 178.533 0.000 0.000 0.000 0.000
C4 C1 #1 C2 #2 N7 20 30 30 67 0 -179.023 0.003 0.000 12.000 0.000
C4 C1 #1 N5 #5 C6 20 30 40 1 0 8.408 0.077 0.000 3.600 0.000
C4 C1 #1 N5 #5 H5 20 30 40 28 0 172.575 0.060 0.000 3.600 0.000
C4 C3 #3 C2 #2 N7 20 20 30 67 2 179.105 0.000 0.000 0.000 0.000
N5 C1 #1 C2 #2 N7 40 30 30 67 0 0.166 0.000 0.000 12.000 0.000
N5 C1 #1 C4 #4 F13 40 30 20 11 0 -64.727 0.000 0.000 0.000 0.000
N5 C1 #1 C4 #4 F14 40 30 20 11 0 61.775 0.000 0.000 0.000 0.000
N7 C2 #2 C3 #3 F11 67 30 20 11 2 62.471 0.000 0.000 0.000 0.000
N7 C2 #2 C3 #3 F12 67 30 20 11 2 -64.173 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H91 67 9 1 5 0 -61.546 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H92 67 9 1 5 0 -179.850 0.000 0.000 0.000 0.000
N7 N8 #8 C9 #9 H93 67 9 1 5 0 61.860 0.000 0.000 0.000 0.000
C9 N8 #8 N7 #7 O10 1 9 67 32 0 -0.424 0.001 0.000 12.000 0.000
F11 C3 #3 C4 #4 F13 11 20 20 11 0 2.859 0.199 0.000 0.000 0.200
F11 C3 #3 C4 #4 F14 11 20 20 11 0 -121.276 0.200 0.000 0.000 0.200
F12 C3 #3 C4 #4 F13 11 20 20 11 0 125.493 0.196 0.000 0.000 0.200
F12 C3 #3 C4 #4 F14 11 20 20 11 0 1.358 0.200 0.000 0.000 0.200
H5 N5 #5 C6 #6 H61 28 40 1 5 0 -96.189 0.038 0.000 -0.097 0.203
H5 N5 #5 C6 #6 H62 28 40 1 5 0 142.501 0.104 0.000 -0.097 0.203
H5 N5 #5 C6 #6 H63 28 40 1 5 0 23.164 0.122 0.000 -0.097 0.203
TOTAL TORSION STRAIN ENERGY = 2.2100
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.161 8.158 22.700 -14.541 25.398 0.605
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N5 #5 C3 #3 3.440 0.022 0.345 -0.324 -45.418 3.914 0.070
C6 #6 C2 #2 3.768 -0.044 0.178 -0.222 -4.936 4.075 0.067
C6 #6 C3 #3 4.391 -0.050 0.016 -0.066 20.258 3.938 0.068
C6 #6 C4 #4 3.144 0.416 1.000 -0.584 21.123 3.938 0.068
N7 #7 C4 #4 3.509 -0.021 0.252 -0.273 46.585 3.891 0.070
N7 #7 N5 #5 3.235 0.172 0.631 -0.459 -59.626 3.866 0.072
N8 #8 C1 #1 3.585 -0.006 0.272 -0.278 1.242 4.015 0.066
N8 #8 C3 #3 3.036 0.561 1.227 -0.666 -26.835 3.867 0.069
N8 #8 C4 #4 4.261 -0.054 0.020 -0.073 -25.611 3.867 0.069
N8 #8 N5 #5 4.465 -0.043 0.010 -0.054 28.892 3.841 0.072
C9 #9 C2 #2 3.589 0.017 0.321 -0.305 -3.452 4.075 0.067
C9 #9 C3 #3 4.495 -0.045 0.012 -0.057 13.194 3.938 0.068
O10 #10 C1 #1 2.836 1.743 2.848 -1.105 2.185 3.955 0.064
O10 #10 C3 #3 3.743 -0.069 0.082 -0.151 -30.508 3.795 0.069
O10 #10 C4 #4 4.202 -0.052 0.018 -0.071 -36.286 3.795 0.069
O10 #10 N5 #5 3.027 0.395 0.992 -0.596 59.227 3.767 0.072
O10 #10 C9 #9 2.607 2.980 4.537 -1.557 -14.597 3.795 0.069
F11 #11 C1 #1 3.161 0.121 0.415 -0.294 0.925 3.797 0.045
F11 #11 N7 #7 3.318 -0.046 0.125 -0.171 -19.987 3.532 0.057
F11 #11 N8 #8 3.360 -0.055 0.096 -0.151 13.148 3.494 0.058
F12 #12 C1 #1 3.125 0.156 0.472 -0.316 0.935 3.797 0.045
F12 #12 N7 #7 3.328 -0.047 0.120 -0.168 -19.927 3.532 0.057
F12 #12 N8 #8 3.353 -0.054 0.099 -0.153 13.175 3.494 0.058
F13 #13 C2 #2 3.099 0.184 0.518 -0.334 4.832 3.797 0.045
F13 #13 N5 #5 3.265 -0.029 0.169 -0.198 19.416 3.568 0.055
F13 #13 C6 #6 3.374 -0.040 0.118 -0.159 -10.667 3.604 0.052
F13 #13 F11 #11 2.731 -0.040 0.251 -0.290 7.952 2.992 0.080
F13 #13 F12 #12 3.497 -0.047 0.010 -0.058 6.235 2.992 0.080
F14 #14 C2 #2 3.137 0.143 0.452 -0.308 4.774 3.797 0.045
F14 #14 N5 #5 3.252 -0.026 0.177 -0.203 19.490 3.568 0.055
F14 #14 C6 #6 3.451 -0.048 0.089 -0.137 -10.432 3.604 0.052
F14 #14 F11 #11 3.469 -0.049 0.012 -0.061 6.285 2.992 0.080
F14 #14 F12 #12 2.732 -0.040 0.250 -0.290 7.951 2.992 0.080
H5 #15 C2 #2 2.832 0.086 0.292 -0.207 -7.087 3.403 0.031
H5 #15 C4 #4 3.522 -0.028 0.013 -0.041 20.471 3.276 0.033
H5 #15 O10 #10 2.517 -0.019 0.017 -0.035 -32.751 2.494 0.019
H61 #16 C1 #1 2.830 0.409 0.736 -0.327 0.000 3.793 0.025
H61 #16 C4 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H61 #16 F13 #13 3.081 -0.038 0.026 -0.064 0.000 2.981 0.040
H61 #16 H5 #15 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021
H62 #17 C1 #1 2.740 0.610 1.012 -0.402 0.000 3.793 0.025
H62 #17 C4 #4 2.996 0.076 0.261 -0.185 0.000 3.599 0.028
H62 #17 F13 #13 3.279 -0.031 0.012 -0.043 0.000 2.981 0.040
H62 #17 F14 #14 2.863 -0.037 0.067 -0.104 0.000 2.981 0.040
H62 #17 H5 #15 2.928 -0.020 0.011 -0.031 0.000 2.792 0.021
H63 #18 C1 #1 3.315 0.012 0.130 -0.118 0.000 3.793 0.025
H63 #18 H5 #15 2.280 0.086 0.244 -0.158 0.000 2.792 0.021
H91 #19 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025
H91 #19 N7 #7 2.603 0.582 1.016 -0.434 0.000 3.526 0.030
H91 #19 O10 #10 2.617 0.327 0.681 -0.354 0.000 3.368 0.034
H92 #20 N7 #7 3.185 -0.010 0.109 -0.118 0.000 3.526 0.030
H92 #20 O10 #10 3.688 -0.027 0.011 -0.038 0.000 3.368 0.034
H93 #21 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025
H93 #21 N7 #7 2.605 0.576 1.008 -0.432 0.000 3.526 0.030
H93 #21 O10 #10 2.616 0.329 0.684 -0.355 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-CHLORO-COUMARIN 981051409
New Structure Name/Conformational Index: DAWYUV
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 OC=O C2 #3 COO C3 #4 C=C
C4 #5 C=C C5 #6 CB C6 #7 CB C7 #8 CB
C8 #9 CB C9 #10 CB C10 #11 CB O11 #12 O=CO
H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 6 C2 #3 3 C3 #4 2
C4 #5 2 C5 #6 37 C6 #7 37 C7 #8 37
C8 #9 37 C9 #10 37 C10 #11 37 O11 #12 7
H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O11 #12 0.000
H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.140 O1 #2 -0.232 C2 #3 0.706 C3 #4 -0.136
C4 #5 0.112 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150
C8 #9 -0.150 C9 #10 0.083 C10 #11 0.028 O11 #12 -0.570
H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150
H8 #17 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 20.92223
Bond Stretching 2.05274
Angle Bending 12.88649
Out-of-Plane Bending 0.00000
Stretch-Bend -0.35993
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.29100
Total Torsion 0.29100
Nonbonded
vdW Repulsion 42.61947
vdW Attraction -19.41726
Net vdW 23.20221
Electrostatic -17.15027
RMS gradient = 2.16E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #5 12 2 0 1.727 1.720 0.007 0.011 3.390
O1 #2 C2 #3 6 3 0 1.384 1.355 0.029 0.340 5.801
O1 #2 C9 #10 6 37 0 1.409 1.376 0.033 0.410 5.614
C2 #3 C3 #4 3 2 1 1.466 1.468 -0.002 0.001 4.565
C2 #3 O11 #12 3 7 0 1.225 1.222 0.003 0.011 12.950
C3 #4 C4 #5 2 2 0 1.335 1.333 0.002 0.004 9.505
C3 #4 H3 #13 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #5 C10 #11 2 37 1 1.463 1.449 0.014 0.070 5.007
C5 #6 C6 #7 37 37 0 1.400 1.374 0.026 0.265 5.573
C5 #6 C10 #11 37 37 0 1.401 1.374 0.027 0.282 5.573
C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.161 5.573
C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.006 5.306
C7 #8 C8 #9 37 37 0 1.391 1.374 0.017 0.117 5.573
C7 #8 H7 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.173 5.573
C8 #9 H8 #17 37 5 0 1.086 1.084 0.002 0.002 5.306
C9 #10 C10 #11 37 37 0 1.396 1.374 0.022 0.191 5.573
TOTAL BOND STRAIN ENERGY = 2.0527
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #2 C9 3 6 37 0 121.358 95.300 26.058 7.477 0.614
O1 C2 #3 C3 6 3 2 1 117.155 106.510 10.645 2.143 0.932
O1 C2 #3 O11 6 3 7 0 122.286 124.425 -2.139 0.118 1.155
C3 C2 #3 O11 2 3 7 1 120.558 122.623 -2.065 0.089 0.936
C2 C3 #4 C4 3 2 2 1 122.123 111.297 10.826 1.294 0.545
C2 C3 #4 H3 3 2 5 1 115.458 117.291 -1.833 0.036 0.487
C4 C3 #4 H3 2 2 5 0 122.419 121.004 1.415 0.023 0.535
CL1 C4 #5 C3 12 2 2 0 119.163 120.132 -0.969 0.019 0.931
CL1 C4 #5 C10 12 2 37 1 120.460 116.136 4.324 0.388 0.976
C3 C4 #5 C10 2 2 37 1 120.377 117.508 2.869 0.106 0.598
C6 C5 #6 C10 37 37 37 0 120.697 119.977 0.720 0.008 0.669
C6 C5 #6 H5 37 37 5 0 118.050 120.571 -2.521 0.080 0.563
C10 C5 #6 H5 37 37 5 0 121.253 120.571 0.682 0.006 0.563
C5 C6 #7 C7 37 37 37 0 120.371 119.977 0.394 0.002 0.669
C5 C6 #7 H6 37 37 5 0 119.784 120.571 -0.787 0.008 0.563
C7 C6 #7 H6 37 37 5 0 119.845 120.571 -0.726 0.007 0.563
C6 C7 #8 C8 37 37 37 0 119.755 119.977 -0.222 0.001 0.669
C6 C7 #8 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C8 C7 #8 H7 37 37 5 0 120.122 120.571 -0.449 0.002 0.563
C7 C8 #9 C9 37 37 37 0 119.217 119.977 -0.760 0.009 0.669
C7 C8 #9 H8 37 37 5 0 120.388 120.571 -0.183 0.000 0.563
C9 C8 #9 H8 37 37 5 0 120.395 120.571 -0.176 0.000 0.563
O1 C9 #10 C8 6 37 37 0 116.393 116.495 -0.102 0.000 0.968
O1 C9 #10 C10 6 37 37 0 121.303 116.495 4.808 0.474 0.968
C8 C9 #10 C10 37 37 37 0 122.304 119.977 2.327 0.078 0.669
C4 C10 #11 C5 2 37 37 1 124.660 119.695 4.965 0.371 0.712
C4 C10 #11 C9 2 37 37 1 117.684 119.695 -2.011 0.064 0.712
C5 C10 #11 C9 37 37 37 0 117.656 119.977 -2.321 0.080 0.669
TOTAL ANGLE STRAIN ENERGY = 12.8865
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #2 C9 3 6 37 0 121.358 26.058 0.029 -0.433 -0.225
C9 O1 #2 C2 37 6 3 0 121.358 26.058 0.033 -0.689 -0.320
O1 C2 #3 C3 6 3 2 1 117.155 10.645 0.029 0.372 0.473
C3 C2 #3 O1 2 3 6 1 117.155 10.645 -0.002 -0.024 0.429
O1 C2 #3 O11 6 3 7 0 122.286 -2.139 0.029 -0.078 0.494
O11 C2 #3 O1 7 3 6 0 122.286 -2.139 0.003 -0.011 0.578
C3 C2 #3 O11 2 3 7 1 120.558 -2.065 -0.002 0.002 0.214
O11 C2 #3 C3 7 3 2 1 120.558 -2.065 0.003 -0.014 0.794
C2 C3 #4 C4 3 2 2 2 122.123 10.826 -0.002 -0.006 0.112
C4 C3 #4 C2 2 2 3 2 122.123 10.826 0.002 0.010 0.155
C2 C3 #4 H3 3 2 5 1 115.458 -1.833 -0.002 0.003 0.264
H3 C3 #4 C2 5 2 3 1 115.458 -1.833 0.000 0.000 0.156
C4 C3 #4 H3 2 2 5 0 122.419 1.415 0.002 0.002 0.207
H3 C3 #4 C4 5 2 2 0 122.419 1.415 0.000 0.000 0.157
CL1 C4 #5 C3 12 2 2 0 119.163 -0.969 0.007 -0.008 0.500
C3 C4 #5 CL1 2 2 12 0 119.163 -0.969 0.002 -0.002 0.300
CL1 C4 #5 C10 12 2 37 2 120.460 4.324 0.007 0.036 0.500
C10 C4 #5 CL1 37 2 12 2 120.460 4.324 0.014 0.046 0.300
C3 C4 #5 C10 2 2 37 2 120.377 2.869 0.002 0.002 0.143
C10 C4 #5 C3 37 2 2 2 120.377 2.869 0.014 0.018 0.172
C6 C5 #6 C10 37 37 37 0 120.697 0.720 0.026 -0.020 -0.411
C10 C5 #6 C6 37 37 37 0 120.697 0.720 0.027 -0.020 -0.411
C6 C5 #6 H5 37 37 5 0 118.050 -2.521 0.026 -0.042 0.250
H5 C5 #6 C6 5 37 37 0 118.050 -2.521 0.004 -0.006 0.279
C10 C5 #6 H5 37 37 5 0 121.253 0.682 0.027 0.012 0.250
H5 C5 #6 C10 5 37 37 0 121.253 0.682 0.004 0.002 0.279
C5 C6 #7 C7 37 37 37 0 120.371 0.394 0.026 -0.011 -0.411
C7 C6 #7 C5 37 37 37 0 120.371 0.394 0.020 -0.008 -0.411
C5 C6 #7 H6 37 37 5 0 119.784 -0.787 0.026 -0.013 0.250
H6 C6 #7 C5 5 37 37 0 119.784 -0.787 0.004 -0.002 0.279
C7 C6 #7 H6 37 37 5 0 119.845 -0.726 0.020 -0.009 0.250
H6 C6 #7 C7 5 37 37 0 119.845 -0.726 0.004 -0.002 0.279
C6 C7 #8 C8 37 37 37 0 119.755 -0.222 0.020 0.005 -0.411
C8 C7 #8 C6 37 37 37 0 119.755 -0.222 0.017 0.004 -0.411
C6 C7 #8 H7 37 37 5 0 120.123 -0.448 0.020 -0.006 0.250
H7 C7 #8 C6 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
C8 C7 #8 H7 37 37 5 0 120.122 -0.449 0.017 -0.005 0.250
H7 C7 #8 C8 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279
C7 C8 #9 C9 37 37 37 0 119.217 -0.760 0.017 0.014 -0.411
C9 C8 #9 C7 37 37 37 0 119.217 -0.760 0.021 0.017 -0.411
C7 C8 #9 H8 37 37 5 0 120.388 -0.183 0.017 -0.002 0.250
H8 C8 #9 C7 5 37 37 0 120.388 -0.183 0.002 0.000 0.279
C9 C8 #9 H8 37 37 5 0 120.395 -0.176 0.021 -0.002 0.250
H8 C8 #9 C9 5 37 37 0 120.395 -0.176 0.002 0.000 0.279
O1 C9 #10 C8 6 37 37 0 116.393 -0.102 0.033 -0.007 0.830
C8 C9 #10 O1 37 37 6 0 116.393 -0.102 0.021 -0.002 0.339
O1 C9 #10 C10 6 37 37 0 121.303 4.808 0.033 0.330 0.830
C10 C9 #10 O1 37 37 6 0 121.303 4.808 0.022 0.091 0.339
C8 C9 #10 C10 37 37 37 0 122.304 2.327 0.021 -0.051 -0.411
C10 C9 #10 C8 37 37 37 0 122.304 2.327 0.022 -0.054 -0.411
C4 C10 #11 C5 2 37 37 1 124.660 4.965 0.014 0.057 0.321
C5 C10 #11 C4 37 37 2 1 124.660 4.965 0.027 0.080 0.235
C4 C10 #11 C9 2 37 37 1 117.684 -2.011 0.014 -0.023 0.321
C9 C10 #11 C4 37 37 2 1 117.684 -2.011 0.022 -0.026 0.235
C5 C10 #11 C9 37 37 37 0 117.656 -2.321 0.027 0.065 -0.411
C9 C10 #11 C5 37 37 37 0 117.656 -2.321 0.022 0.053 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3599
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 O11 #12 6 3 2 7 0.000 0.000 0.127
O1 C2 O11 C3 #4 6 3 7 2 0.000 0.000 0.127
C3 C2 O11 O1 #2 2 3 7 6 0.000 0.000 0.127
C2 C3 C4 H3 #13 3 2 2 5 0.000 0.000 0.012
C2 C3 H3 C4 #5 3 2 5 2 0.000 0.000 0.012
C4 C3 H3 C2 #3 2 2 5 3 0.000 0.000 0.012
CL1 C4 C3 C10 #11 12 2 2 37 0.000 0.000 0.020
CL1 C4 C10 C3 #4 12 2 37 2 0.000 0.000 0.020
C3 C4 C10 CL1 #1 2 2 37 12 0.000 0.000 0.020
C6 C5 C10 H5 #14 37 37 37 5 0.000 0.000 0.015
C6 C5 H5 C10 #11 37 37 5 37 0.000 0.000 0.015
C10 C5 H5 C6 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #8 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #6 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #9 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #17 37 37 37 5 0.000 0.000 0.015
C7 C8 H8 C9 #10 37 37 5 37 0.000 0.000 0.015
C9 C8 H8 C7 #8 37 37 5 37 0.000 0.000 0.015
O1 C9 C8 C10 #11 6 37 37 37 0.000 0.000 0.048
O1 C9 C10 C8 #9 6 37 37 37 0.000 0.000 0.048
C8 C9 C10 O1 #2 37 37 37 6 0.000 0.000 0.048
C4 C10 C5 C9 #10 2 37 37 37 0.000 0.000 0.031
C4 C10 C9 C5 #6 2 37 37 37 0.000 0.000 0.031
C5 C10 C9 C4 #5 37 37 37 2 0.000 0.000 0.031
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #5 C3 #4 C2 12 2 2 3 0 -179.999 0.000 0.000 12.000 0.000
CL1 C4 #5 C3 #4 H3 12 2 2 5 0 0.000 0.000 0.000 12.000 0.000
CL1 C4 #5 C10 #11 C5 12 2 37 37 1 -0.002 0.000 0.000 2.000 0.000
CL1 C4 #5 C10 #11 C9 12 2 37 37 1 179.999 0.000 0.000 2.000 0.000
O1 C2 #3 C3 #4 C4 6 3 2 2 1 0.001 -0.143 -0.143 1.466 0.000
O1 C2 #3 C3 #4 H3 6 3 2 5 1 -179.997 0.000 0.359 1.539 0.194
O1 C9 #10 C8 #9 C7 6 37 37 37 0 179.997 0.000 0.000 7.000 0.000
O1 C9 #10 C8 #9 H8 6 37 37 5 0 0.004 0.000 0.000 7.000 0.000
O1 C9 #10 C10 #11 C4 6 37 37 2 0 -0.002 0.000 0.000 7.000 0.000
O1 C9 #10 C10 #11 C5 6 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C2 O1 #2 C9 #10 C8 3 6 37 37 0 179.999 0.000 0.000 2.576 0.000
C2 O1 #2 C9 #10 C10 3 6 37 37 0 0.003 0.000 0.000 2.576 0.000
C2 C3 #4 C4 #5 C10 3 2 2 37 0 0.000 0.000 0.000 12.000 0.000
C3 C2 #3 O1 #2 C9 2 3 6 37 2 -0.003 0.000 0.000 5.500 0.000
C3 C4 #5 C10 #11 C5 2 2 37 37 1 179.999 0.000 0.000 1.542 0.434
C3 C4 #5 C10 #11 C9 2 2 37 37 1 0.001 0.434 0.000 1.542 0.434
C4 C3 #4 C2 #3 O11 2 2 3 7 1 179.997 0.000 0.362 1.978 0.000
C4 C10 #11 C5 #6 C6 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C4 C10 #11 C5 #6 H5 2 37 37 5 0 0.002 0.000 0.000 7.000 0.000
C4 C10 #11 C9 #10 C8 2 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000
C5 C6 #7 C7 #8 H7 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C5 C10 #11 C9 #10 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C6 C5 #6 C10 #11 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.009 0.000 0.000 7.000 0.000
C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 C10 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C7 C6 #7 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C8 #9 C9 #10 C10 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000
C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C9 O1 #2 C2 #3 O11 37 6 3 7 0 -179.998 0.000 0.635 5.890 -0.446
C9 C8 #9 C7 #8 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C9 C10 #11 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C10 C4 #5 C3 #4 H3 37 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C10 C5 #6 C6 #7 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C10 C9 #10 C8 #9 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
O11 C2 #3 C3 #4 H3 7 3 2 5 1 -0.002 0.000 0.000 2.046 0.000
H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000
H7 C7 #8 C8 #9 H8 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2910
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
6.052 23.202 42.619 -19.417 -17.150 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 CL1 #1 4.536 -0.076 0.016 -0.092 2.357 3.866 0.132
C2 #3 CL1 #1 4.037 -0.136 0.137 -0.273 -6.020 4.038 0.136
C4 #5 O1 #2 2.810 1.783 2.890 -1.107 -2.260 3.936 0.063
C5 #6 CL1 #1 3.153 1.739 3.336 -1.597 1.633 4.142 0.136
C5 #6 O1 #2 3.701 -0.051 0.136 -0.187 2.315 3.936 0.063
C5 #6 C2 #3 4.254 -0.063 0.041 -0.104 -8.166 4.095 0.067
C5 #6 C3 #4 3.732 -0.001 0.288 -0.290 1.339 4.193 0.068
C6 #7 CL1 #1 4.553 -0.107 0.040 -0.147 1.515 4.142 0.136
C6 #7 O1 #2 4.172 -0.056 0.029 -0.086 2.743 3.936 0.063
C6 #7 C4 #5 3.806 -0.028 0.227 -0.255 -1.081 4.193 0.068
C7 #8 O1 #2 3.664 -0.046 0.154 -0.200 2.339 3.936 0.063
C7 #8 C4 #5 4.282 -0.066 0.052 -0.118 -1.283 4.193 0.068
C8 #9 C2 #3 3.671 -0.012 0.261 -0.273 -7.085 4.095 0.067
C8 #9 C3 #4 4.182 -0.068 0.070 -0.138 1.596 4.193 0.068
C8 #9 C4 #5 3.753 -0.010 0.269 -0.279 -1.096 4.193 0.068
C8 #9 C5 #6 2.793 3.985 5.844 -1.859 1.971 4.193 0.068
C9 #10 CL1 #1 4.043 -0.134 0.186 -0.320 -0.703 4.142 0.136
C9 #10 C3 #4 2.788 4.048 5.927 -1.879 -0.982 4.193 0.068
C9 #10 C6 #7 2.764 4.397 6.381 -1.984 -1.095 4.193 0.068
C10 #11 C2 #3 2.855 2.473 3.848 -1.375 1.718 4.095 0.067
C10 #11 C7 #8 2.821 3.617 5.364 -1.746 -0.370 4.193 0.068
O11 #12 C4 #5 3.552 -0.024 0.206 -0.230 -4.399 3.916 0.061
O11 #12 C9 #10 3.563 -0.027 0.198 -0.225 -3.241 3.916 0.061
O11 #12 C10 #11 4.080 -0.057 0.036 -0.093 -1.302 3.916 0.061
H3 #13 CL1 #1 2.821 0.689 1.313 -0.624 -1.822 3.713 0.053
H3 #13 O1 #2 3.384 -0.035 0.028 -0.063 -2.529 3.325 0.035
H3 #13 C9 #10 3.870 -0.024 0.019 -0.043 1.048 3.793 0.025
H3 #13 C10 #11 3.434 -0.009 0.085 -0.094 0.305 3.793 0.025
H3 #13 O11 #12 2.556 0.329 0.694 -0.365 -8.172 3.280 0.036
H5 #14 CL1 #1 2.771 0.874 1.574 -0.699 -2.472 3.713 0.053
H5 #14 C4 #5 2.811 0.446 0.788 -0.342 1.457 3.793 0.025
H5 #14 C7 #8 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H5 #14 C8 #9 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #14 C9 #10 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025
H6 #15 C8 #9 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025
H6 #15 C9 #10 3.852 -0.024 0.020 -0.044 1.053 3.793 0.025
H6 #15 C10 #11 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025
H6 #15 H5 #14 2.452 0.070 0.220 -0.150 2.239 2.970 0.022
H7 #16 C5 #6 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H7 #16 C9 #10 3.393 -0.003 0.098 -0.102 0.895 3.793 0.025
H7 #16 C10 #11 3.908 -0.024 0.017 -0.040 0.357 3.793 0.025
H7 #16 H6 #15 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H8 #17 O1 #2 2.592 0.319 0.674 -0.355 -3.288 3.325 0.035
H8 #17 C5 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H8 #17 C6 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H8 #17 C10 #11 3.424 -0.008 0.088 -0.096 0.305 3.793 0.025
H8 #17 H7 #16 2.487 0.051 0.188 -0.137 2.209 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P' 981051409
New Structure Name/Conformational Index: DAYWEF
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
PI PAIR ON O OR S 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 PO4 P2 #2 PO4 O2 #3 OPO3 O11 #4 OPO3
O13 #5 OPO3 O14 #6 OP C14 #7 CR C15 #8 CR
C16 #9 CR O21 #10 OPO3 O23 #11 OPO3 O24 #12 OP
C24 #13 CR C25 #14 CR C26 #15 CR H141 #16 HC
H142 #17 HC H151 #18 HC H152 #19 HC H161 #20 HC
H162 #21 HC H241 #22 HC H242 #23 HC H251 #24 HC
H252 #25 HC H261 #26 HC H262 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 25 P2 #2 25 O2 #3 6 O11 #4 6
O13 #5 6 O14 #6 32 C14 #7 1 C15 #8 1
C16 #9 1 O21 #10 6 O23 #11 6 O24 #12 32
C24 #13 1 C25 #14 1 C26 #15 1 H141 #16 5
H142 #17 5 H151 #18 5 H152 #19 5 H161 #20 5
H162 #21 5 H241 #22 5 H242 #23 5 H251 #24 5
H252 #25 5 H261 #26 5 H262 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 O2 #3 0.000 O11 #4 0.000
O13 #5 0.000 O14 #6 0.000 C14 #7 0.000 C15 #8 0.000
C16 #9 0.000 O21 #10 0.000 O23 #11 0.000 O24 #12 0.000
C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 H141 #16 0.000
H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000
H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000
H252 #25 0.000 H261 #26 0.000 H262 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 1.514 P2 #2 1.514 O2 #3 -0.542 O11 #4 -0.551
O13 #5 -0.551 O14 #6 -0.700 C14 #7 0.280 C15 #8 0.000
C16 #9 0.280 O21 #10 -0.551 O23 #11 -0.551 O24 #12 -0.700
C24 #13 0.280 C25 #14 0.000 C26 #15 0.280 H141 #16 0.000
H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000
H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000
H252 #25 0.000 H261 #26 0.000 H262 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -244.65193
Bond Stretching 2.36996
Angle Bending 12.07430
Out-of-Plane Bending 0.00000
Stretch-Bend -1.73893
Bond Torsion
Rotatable Bonds 0.10321
Ring Bonds -5.04659
Total Torsion -4.94337
Nonbonded
vdW Repulsion 31.34343
vdW Attraction -24.15040
Net vdW 7.19303
Electrostatic -259.60691
RMS gradient = 3.00E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243
P1 #1 O11 #4 25 6 0 1.606 1.630 -0.024 0.235 5.243
P1 #1 O13 #5 25 6 0 1.614 1.630 -0.016 0.096 5.243
P1 #1 O14 #6 25 32 0 1.494 1.510 -0.016 0.156 8.296
P2 #2 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243
P2 #2 O21 #10 25 6 0 1.614 1.630 -0.016 0.094 5.243
P2 #2 O23 #11 25 6 0 1.606 1.630 -0.024 0.233 5.243
P2 #2 O24 #12 25 32 0 1.494 1.510 -0.016 0.155 8.296
O11 #4 C16 #9 6 1 0 1.415 1.418 -0.003 0.003 5.047
O13 #5 C14 #7 6 1 0 1.416 1.418 -0.002 0.001 5.047
C14 #7 C15 #8 1 1 0 1.520 1.508 0.012 0.045 4.258
C14 #7 H141 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C14 #7 H142 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C15 #8 C16 #9 1 1 0 1.520 1.508 0.012 0.043 4.258
C15 #8 H151 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C15 #8 H152 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C16 #9 H161 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C16 #9 H162 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O21 #10 C26 #15 6 1 0 1.416 1.418 -0.002 0.002 5.047
O23 #11 C24 #13 6 1 0 1.415 1.418 -0.003 0.003 5.047
C24 #13 C25 #14 1 1 0 1.520 1.508 0.012 0.043 4.258
C24 #13 H241 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C24 #13 H242 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C25 #14 C26 #15 1 1 0 1.520 1.508 0.012 0.045 4.258
C25 #14 H251 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C25 #14 H252 #25 1 5 0 1.097 1.093 0.004 0.005 4.766
C26 #15 H261 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C26 #15 H262 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3700
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 P1 #1 O11 6 25 6 0 106.072 99.311 6.761 1.689 1.769
O2 P1 #1 O13 6 25 6 0 102.865 99.311 3.554 0.478 1.769
O2 P1 #1 O14 6 25 32 0 114.702 109.688 5.014 0.798 1.501
O11 P1 #1 O13 6 25 6 0 102.580 99.311 3.269 0.405 1.769
O11 P1 #1 O14 6 25 32 0 115.740 109.688 6.052 1.154 1.501
O13 P1 #1 O14 6 25 32 0 113.390 109.688 3.702 0.439 1.501
O2 P2 #2 O21 6 25 6 0 102.863 99.311 3.552 0.477 1.769
O2 P2 #2 O23 6 25 6 0 106.072 99.311 6.761 1.689 1.769
O2 P2 #2 O24 6 25 32 0 114.711 109.688 5.023 0.801 1.501
O21 P2 #2 O23 6 25 6 0 102.575 99.311 3.264 0.404 1.769
O21 P2 #2 O24 6 25 32 0 113.390 109.688 3.702 0.439 1.501
O23 P2 #2 O24 6 25 32 0 115.738 109.688 6.050 1.153 1.501
P1 O2 #3 P2 25 6 25 0 122.906 129.375 -6.469 0.745 0.777
P1 O11 #4 C16 25 6 1 0 118.217 115.581 2.636 0.164 1.095
P1 O13 #5 C14 25 6 1 0 117.681 115.581 2.100 0.104 1.095
O13 C14 #7 C15 6 1 1 0 110.508 108.133 2.375 0.121 0.992
O13 C14 #7 H141 6 1 5 0 109.365 108.577 0.788 0.011 0.781
O13 C14 #7 H142 6 1 5 0 107.938 108.577 -0.639 0.007 0.781
C15 C14 #7 H141 1 1 5 0 111.347 110.549 0.798 0.009 0.636
C15 C14 #7 H142 1 1 5 0 109.950 110.549 -0.599 0.005 0.636
H141 C14 #7 H142 5 1 5 0 107.628 108.836 -1.208 0.017 0.516
C14 C15 #8 C16 1 1 1 0 110.392 109.608 0.784 0.011 0.851
C14 C15 #8 H151 1 1 5 0 110.415 110.549 -0.134 0.000 0.636
C14 C15 #8 H152 1 1 5 0 108.587 110.549 -1.962 0.054 0.636
C16 C15 #8 H151 1 1 5 0 110.411 110.549 -0.138 0.000 0.636
C16 C15 #8 H152 1 1 5 0 108.600 110.549 -1.949 0.054 0.636
H151 C15 #8 H152 5 1 5 0 108.371 108.836 -0.465 0.002 0.516
O11 C16 #9 C15 6 1 1 0 110.245 108.133 2.112 0.096 0.992
O11 C16 #9 H161 6 1 5 0 108.026 108.577 -0.551 0.005 0.781
O11 C16 #9 H162 6 1 5 0 109.609 108.577 1.032 0.018 0.781
C15 C16 #9 H161 1 1 5 0 110.052 110.549 -0.497 0.003 0.636
C15 C16 #9 H162 1 1 5 0 111.122 110.549 0.573 0.005 0.636
H161 C16 #9 H162 5 1 5 0 107.701 108.836 -1.135 0.015 0.516
P2 O21 #10 C26 25 6 1 0 117.682 115.581 2.101 0.104 1.095
P2 O23 #11 C24 25 6 1 0 118.216 115.581 2.635 0.164 1.095
O23 C24 #13 C25 6 1 1 0 110.244 108.133 2.111 0.095 0.992
O23 C24 #13 H241 6 1 5 0 108.027 108.577 -0.550 0.005 0.781
O23 C24 #13 H242 6 1 5 0 109.617 108.577 1.040 0.018 0.781
C25 C24 #13 H241 1 1 5 0 110.049 110.549 -0.500 0.003 0.636
C25 C24 #13 H242 1 1 5 0 111.117 110.549 0.568 0.004 0.636
H241 C24 #13 H242 5 1 5 0 107.703 108.836 -1.133 0.015 0.516
C24 C25 #14 C26 1 1 1 0 110.391 109.608 0.783 0.011 0.851
C24 C25 #14 H251 1 1 5 0 110.413 110.549 -0.136 0.000 0.636
C24 C25 #14 H252 1 1 5 0 108.601 110.549 -1.948 0.054 0.636
C26 C25 #14 H251 1 1 5 0 110.413 110.549 -0.136 0.000 0.636
C26 C25 #14 H252 1 1 5 0 108.586 110.549 -1.963 0.054 0.636
H251 C25 #14 H252 5 1 5 0 108.372 108.836 -0.464 0.002 0.516
O21 C26 #15 C25 6 1 1 0 110.507 108.133 2.374 0.121 0.992
O21 C26 #15 H261 6 1 5 0 109.364 108.577 0.787 0.011 0.781
O21 C26 #15 H262 6 1 5 0 107.934 108.577 -0.643 0.007 0.781
C25 C26 #15 H261 1 1 5 0 111.348 110.549 0.799 0.009 0.636
C25 C26 #15 H262 1 1 5 0 109.954 110.549 -0.595 0.005 0.636
H261 C26 #15 H262 5 1 5 0 107.628 108.836 -1.208 0.017 0.516
TOTAL ANGLE STRAIN ENERGY = 12.0743
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 P1 #1 O11 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300
O11 P1 #1 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300
O2 P1 #1 O13 6 25 6 0 102.865 3.554 -0.038 -0.103 0.300
O13 P1 #1 O2 6 25 6 0 102.865 3.554 -0.016 -0.042 0.300
O2 P1 #1 O14 6 25 32 0 114.702 5.014 -0.038 -0.145 0.300
O14 P1 #1 O2 32 25 6 0 114.702 5.014 -0.016 -0.060 0.300
O11 P1 #1 O13 6 25 6 0 102.580 3.269 -0.024 -0.060 0.300
O13 P1 #1 O11 6 25 6 0 102.580 3.269 -0.016 -0.039 0.300
O11 P1 #1 O14 6 25 32 0 115.740 6.052 -0.024 -0.111 0.300
O14 P1 #1 O11 32 25 6 0 115.740 6.052 -0.016 -0.072 0.300
O13 P1 #1 O14 6 25 32 0 113.390 3.702 -0.016 -0.044 0.300
O14 P1 #1 O13 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300
O2 P2 #2 O21 6 25 6 0 102.863 3.552 -0.038 -0.103 0.300
O21 P2 #2 O2 6 25 6 0 102.863 3.552 -0.016 -0.042 0.300
O2 P2 #2 O23 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300
O23 P2 #2 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300
O2 P2 #2 O24 6 25 32 0 114.711 5.023 -0.038 -0.145 0.300
O24 P2 #2 O2 32 25 6 0 114.711 5.023 -0.016 -0.060 0.300
O21 P2 #2 O23 6 25 6 0 102.575 3.264 -0.016 -0.038 0.300
O23 P2 #2 O21 6 25 6 0 102.575 3.264 -0.024 -0.060 0.300
O21 P2 #2 O24 6 25 32 0 113.390 3.702 -0.016 -0.043 0.300
O24 P2 #2 O21 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300
O23 P2 #2 O24 6 25 32 0 115.738 6.050 -0.024 -0.111 0.300
O24 P2 #2 O23 32 25 6 0 115.738 6.050 -0.016 -0.072 0.300
P1 O2 #3 P2 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500
P2 O2 #3 P1 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500
P1 O11 #4 C16 25 6 1 0 118.217 2.636 -0.024 -0.081 0.500
C16 O11 #4 P1 1 6 25 0 118.217 2.636 -0.003 -0.006 0.300
P1 O13 #5 C14 25 6 1 0 117.681 2.100 -0.016 -0.041 0.500
C14 O13 #5 P1 1 6 25 0 117.681 2.100 -0.002 -0.003 0.300
O13 C14 #7 C15 6 1 1 0 110.508 2.375 -0.002 -0.005 0.417
C15 C14 #7 O13 1 1 6 0 110.508 2.375 0.012 0.013 0.173
O13 C14 #7 H141 6 1 5 0 109.365 0.788 -0.002 -0.002 0.436
H141 C14 #7 O13 5 1 6 0 109.365 0.788 0.002 0.000 0.013
O13 C14 #7 H142 6 1 5 0 107.938 -0.639 -0.002 0.001 0.436
H142 C14 #7 O13 5 1 6 0 107.938 -0.639 0.001 0.000 0.013
C15 C14 #7 H141 1 1 5 0 111.347 0.798 0.012 0.006 0.227
H141 C14 #7 C15 5 1 1 0 111.347 0.798 0.002 0.000 0.070
C15 C14 #7 H142 1 1 5 0 109.950 -0.599 0.012 -0.004 0.227
H142 C14 #7 C15 5 1 1 0 109.950 -0.599 0.001 0.000 0.070
H141 C14 #7 H142 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115
H142 C14 #7 H141 5 1 5 0 107.628 -1.208 0.001 0.000 0.115
C14 C15 #8 C16 1 1 1 0 110.392 0.784 0.012 0.005 0.206
C16 C15 #8 C14 1 1 1 0 110.392 0.784 0.012 0.005 0.206
C14 C15 #8 H151 1 1 5 0 110.415 -0.134 0.012 -0.001 0.227
H151 C15 #8 C14 5 1 1 0 110.415 -0.134 0.001 0.000 0.070
C14 C15 #8 H152 1 1 5 0 108.587 -1.962 0.012 -0.014 0.227
H152 C15 #8 C14 5 1 1 0 108.587 -1.962 0.004 -0.001 0.070
C16 C15 #8 H151 1 1 5 0 110.411 -0.138 0.012 -0.001 0.227
H151 C15 #8 C16 5 1 1 0 110.411 -0.138 0.001 0.000 0.070
C16 C15 #8 H152 1 1 5 0 108.600 -1.949 0.012 -0.013 0.227
H152 C15 #8 C16 5 1 1 0 108.600 -1.949 0.004 -0.001 0.070
H151 C15 #8 H152 5 1 5 0 108.371 -0.465 0.001 0.000 0.115
H152 C15 #8 H151 5 1 5 0 108.371 -0.465 0.004 -0.001 0.115
O11 C16 #9 C15 6 1 1 0 110.245 2.112 -0.003 -0.006 0.417
C15 C16 #9 O11 1 1 6 0 110.245 2.112 0.012 0.011 0.173
O11 C16 #9 H161 6 1 5 0 108.026 -0.551 -0.003 0.002 0.436
H161 C16 #9 O11 5 1 6 0 108.026 -0.551 0.001 0.000 0.013
O11 C16 #9 H162 6 1 5 0 109.609 1.032 -0.003 -0.003 0.436
H162 C16 #9 O11 5 1 6 0 109.609 1.032 0.002 0.000 0.013
C15 C16 #9 H161 1 1 5 0 110.052 -0.497 0.012 -0.003 0.227
H161 C16 #9 C15 5 1 1 0 110.052 -0.497 0.001 0.000 0.070
C15 C16 #9 H162 1 1 5 0 111.122 0.573 0.012 0.004 0.227
H162 C16 #9 C15 5 1 1 0 111.122 0.573 0.002 0.000 0.070
H161 C16 #9 H162 5 1 5 0 107.701 -1.135 0.001 0.000 0.115
H162 C16 #9 H161 5 1 5 0 107.701 -1.135 0.002 -0.001 0.115
P2 O21 #10 C26 25 6 1 0 117.682 2.101 -0.016 -0.041 0.500
C26 O21 #10 P2 1 6 25 0 117.682 2.101 -0.002 -0.003 0.300
P2 O23 #11 C24 25 6 1 0 118.216 2.635 -0.024 -0.080 0.500
C24 O23 #11 P2 1 6 25 0 118.216 2.635 -0.003 -0.006 0.300
O23 C24 #13 C25 6 1 1 0 110.244 2.111 -0.003 -0.006 0.417
C25 C24 #13 O23 1 1 6 0 110.244 2.111 0.012 0.011 0.173
O23 C24 #13 H241 6 1 5 0 108.027 -0.550 -0.003 0.002 0.436
H241 C24 #13 O23 5 1 6 0 108.027 -0.550 0.001 0.000 0.013
O23 C24 #13 H242 6 1 5 0 109.617 1.040 -0.003 -0.003 0.436
H242 C24 #13 O23 5 1 6 0 109.617 1.040 0.002 0.000 0.013
C25 C24 #13 H241 1 1 5 0 110.049 -0.500 0.012 -0.003 0.227
H241 C24 #13 C25 5 1 1 0 110.049 -0.500 0.001 0.000 0.070
C25 C24 #13 H242 1 1 5 0 111.117 0.568 0.012 0.004 0.227
H242 C24 #13 C25 5 1 1 0 111.117 0.568 0.002 0.000 0.070
H241 C24 #13 H242 5 1 5 0 107.703 -1.133 0.001 0.000 0.115
H242 C24 #13 H241 5 1 5 0 107.703 -1.133 0.002 -0.001 0.115
C24 C25 #14 C26 1 1 1 0 110.391 0.783 0.012 0.005 0.206
C26 C25 #14 C24 1 1 1 0 110.391 0.783 0.012 0.005 0.206
C24 C25 #14 H251 1 1 5 0 110.413 -0.136 0.012 -0.001 0.227
H251 C25 #14 C24 5 1 1 0 110.413 -0.136 0.001 0.000 0.070
C24 C25 #14 H252 1 1 5 0 108.601 -1.948 0.012 -0.013 0.227
H252 C25 #14 C24 5 1 1 0 108.601 -1.948 0.004 -0.001 0.070
C26 C25 #14 H251 1 1 5 0 110.413 -0.136 0.012 -0.001 0.227
H251 C25 #14 C26 5 1 1 0 110.413 -0.136 0.001 0.000 0.070
C26 C25 #14 H252 1 1 5 0 108.586 -1.963 0.012 -0.014 0.227
H252 C25 #14 C26 5 1 1 0 108.586 -1.963 0.004 -0.001 0.070
H251 C25 #14 H252 5 1 5 0 108.372 -0.464 0.001 0.000 0.115
H252 C25 #14 H251 5 1 5 0 108.372 -0.464 0.004 -0.001 0.115
O21 C26 #15 C25 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417
C25 C26 #15 O21 1 1 6 0 110.507 2.374 0.012 0.013 0.173
O21 C26 #15 H261 6 1 5 0 109.364 0.787 -0.002 -0.002 0.436
H261 C26 #15 O21 5 1 6 0 109.364 0.787 0.002 0.000 0.013
O21 C26 #15 H262 6 1 5 0 107.934 -0.643 -0.002 0.001 0.436
H262 C26 #15 O21 5 1 6 0 107.934 -0.643 0.001 0.000 0.013
C25 C26 #15 H261 1 1 5 0 111.348 0.799 0.012 0.006 0.227
H261 C26 #15 C25 5 1 1 0 111.348 0.799 0.002 0.000 0.070
C25 C26 #15 H262 1 1 5 0 109.954 -0.595 0.012 -0.004 0.227
H262 C26 #15 C25 5 1 1 0 109.954 -0.595 0.001 0.000 0.070
H261 C26 #15 H262 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115
H262 C26 #15 H261 5 1 5 0 107.628 -1.208 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.7389
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 O2 #3 P2 #2 O21 25 6 25 6 0 171.301 0.033 0.000 0.000 0.650
P1 O2 #3 P2 #2 O23 25 6 25 6 0 63.952 0.007 0.000 0.000 0.650
P1 O2 #3 P2 #2 O24 25 6 25 32 0 -65.102 0.012 0.000 0.000 0.650
P1 O11 #4 C16 #9 C15 25 6 1 1 0 56.731 0.001 0.000 0.000 0.200
P1 O11 #4 C16 #9 H161 25 6 1 5 0 177.017 0.000 0.000 0.000 0.061
P1 O11 #4 C16 #9 H162 25 6 1 5 0 -65.894 0.001 0.000 0.000 0.061
P1 O13 #5 C14 #7 C15 25 6 1 1 0 -56.612 0.002 0.000 0.000 0.200
P1 O13 #5 C14 #7 H141 25 6 1 5 0 66.304 0.002 0.000 0.000 0.061
P1 O13 #5 C14 #7 H142 25 6 1 5 0 -176.877 0.000 0.000 0.000 0.061
P2 O2 #3 P1 #1 O11 25 6 25 6 0 63.942 0.007 0.000 0.000 0.650
P2 O2 #3 P1 #1 O13 25 6 25 6 0 171.298 0.033 0.000 0.000 0.650
P2 O2 #3 P1 #1 O14 25 6 25 32 0 -65.109 0.012 0.000 0.000 0.650
P2 O21 #10 C26 #15 C25 25 6 1 1 0 -56.616 0.002 0.000 0.000 0.200
P2 O21 #10 C26 #15 H261 25 6 1 5 0 66.301 0.002 0.000 0.000 0.061
P2 O21 #10 C26 #15 H262 25 6 1 5 0 -176.882 0.000 0.000 0.000 0.061
P2 O23 #11 C24 #13 C25 25 6 1 1 0 56.738 0.001 0.000 0.000 0.200
P2 O23 #11 C24 #13 H241 25 6 1 5 0 177.021 0.000 0.000 0.000 0.061
P2 O23 #11 C24 #13 H242 25 6 1 5 0 -65.884 0.001 0.000 0.000 0.061
O2 P1 #1 O11 #4 C16 6 25 6 1 0 59.696 0.000 0.000 0.000 0.777
O2 P1 #1 O13 #5 C14 6 25 6 1 0 -62.360 0.003 0.000 0.000 0.777
O2 P2 #2 O21 #10 C26 6 25 6 1 0 -62.354 0.003 0.000 0.000 0.777
O2 P2 #2 O23 #11 C24 6 25 6 1 0 59.686 0.000 0.000 0.000 0.777
O11 P1 #1 O13 #5 C14 6 25 6 1 0 47.634 0.079 0.000 0.000 0.777
O11 C16 #9 C15 #8 C14 6 1 1 1 0 -58.304 0.748 -0.688 1.757 0.477
O11 C16 #9 C15 #8 H151 6 1 1 5 0 179.325 0.000 -0.654 1.072 0.279
O11 C16 #9 C15 #8 H152 6 1 1 5 0 60.637 0.327 -0.654 1.072 0.279
O13 P1 #1 O11 #4 C16 6 25 6 1 0 -47.864 0.076 0.000 0.000 0.777
O13 C14 #7 C15 #8 C16 6 1 1 1 0 58.543 0.756 -0.688 1.757 0.477
O13 C14 #7 C15 #8 H151 6 1 1 5 0 -179.089 0.000 -0.654 1.072 0.279
O13 C14 #7 C15 #8 H152 6 1 1 5 0 -60.406 0.322 -0.654 1.072 0.279
O14 P1 #1 O11 #4 C16 32 25 6 1 0 -171.863 0.052 1.205 0.914 0.612
O14 P1 #1 O13 #5 C14 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612
C14 C15 #8 C16 #9 H161 1 1 1 5 0 -177.364 0.000 0.639 -0.630 0.264
C14 C15 #8 C16 #9 H162 1 1 1 5 0 63.427 -0.039 0.639 -0.630 0.264
C16 C15 #8 C14 #7 H141 1 1 1 5 0 -63.213 -0.037 0.639 -0.630 0.264
C16 C15 #8 C14 #7 H142 1 1 1 5 0 177.594 0.000 0.639 -0.630 0.264
O21 P2 #2 O23 #11 C24 6 25 6 1 0 -47.870 0.076 0.000 0.000 0.777
O21 C26 #15 C25 #14 C24 6 1 1 1 0 58.544 0.756 -0.688 1.757 0.477
O21 C26 #15 C25 #14 H251 6 1 1 5 0 -179.087 0.000 -0.654 1.072 0.279
O21 C26 #15 C25 #14 H252 6 1 1 5 0 -60.405 0.322 -0.654 1.072 0.279
O23 P2 #2 O21 #10 C26 6 25 6 1 0 47.638 0.079 0.000 0.000 0.777
O23 C24 #13 C25 #14 C26 6 1 1 1 0 -58.308 0.748 -0.688 1.757 0.477
O23 C24 #13 C25 #14 H251 6 1 1 5 0 179.323 0.000 -0.654 1.072 0.279
O23 C24 #13 C25 #14 H252 6 1 1 5 0 60.632 0.327 -0.654 1.072 0.279
O24 P2 #2 O21 #10 C26 32 25 6 1 0 173.176 0.036 1.205 0.914 0.612
O24 P2 #2 O23 #11 C24 32 25 6 1 0 -171.862 0.052 1.205 0.914 0.612
C24 C25 #14 C26 #15 H261 1 1 1 5 0 -63.211 -0.037 0.639 -0.630 0.264
C24 C25 #14 C26 #15 H262 1 1 1 5 0 177.592 0.000 0.639 -0.630 0.264
C26 C25 #14 C24 #13 H241 1 1 1 5 0 -177.367 0.000 0.639 -0.630 0.264
C26 C25 #14 C24 #13 H242 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264
H141 C14 #7 C15 #8 H151 5 1 1 5 0 59.156 -0.807 0.284 -1.386 0.314
H141 C14 #7 C15 #8 H152 5 1 1 5 0 177.838 -0.001 0.284 -1.386 0.314
H142 C14 #7 C15 #8 H151 5 1 1 5 0 -60.038 -0.827 0.284 -1.386 0.314
H142 C14 #7 C15 #8 H152 5 1 1 5 0 58.645 -0.794 0.284 -1.386 0.314
H151 C15 #8 C16 #9 H161 5 1 1 5 0 60.265 -0.833 0.284 -1.386 0.314
H151 C15 #8 C16 #9 H162 5 1 1 5 0 -58.943 -0.802 0.284 -1.386 0.314
H152 C15 #8 C16 #9 H161 5 1 1 5 0 -58.423 -0.789 0.284 -1.386 0.314
H152 C15 #8 C16 #9 H162 5 1 1 5 0 -177.632 -0.001 0.284 -1.386 0.314
H241 C24 #13 C25 #14 H251 5 1 1 5 0 60.264 -0.833 0.284 -1.386 0.314
H241 C24 #13 C25 #14 H252 5 1 1 5 0 -58.427 -0.789 0.284 -1.386 0.314
H242 C24 #13 C25 #14 H251 5 1 1 5 0 -58.941 -0.802 0.284 -1.386 0.314
H242 C24 #13 C25 #14 H252 5 1 1 5 0 -177.632 -0.001 0.284 -1.386 0.314
H251 C25 #14 C26 #15 H261 5 1 1 5 0 59.159 -0.807 0.284 -1.386 0.314
H251 C25 #14 C26 #15 H262 5 1 1 5 0 -60.039 -0.827 0.284 -1.386 0.314
H252 C25 #14 C26 #15 H261 5 1 1 5 0 177.841 -0.001 0.284 -1.386 0.314
H252 C25 #14 C26 #15 H262 5 1 1 5 0 58.643 -0.794 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -4.9434
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-252.311 7.193 31.343 -24.150 -259.607 0.103
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O11 #4 P2 #2 3.282 -0.032 0.523 -0.554 -62.364 3.651 0.138
O13 #5 P2 #2 4.043 -0.105 0.037 -0.142 -50.761 3.651 0.138
O14 #6 P2 #2 3.405 -0.093 0.369 -0.462 -76.380 3.679 0.139
C14 #7 P2 #2 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131
C14 #7 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068
C14 #7 O11 #4 2.873 0.855 1.647 -0.791 -13.150 3.771 0.068
C14 #7 O14 #6 3.883 -0.067 0.051 -0.119 -12.412 3.795 0.069
C15 #8 P1 #1 3.019 1.049 2.301 -1.252 0.000 3.842 0.131
C15 #8 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068
C15 #8 O14 #6 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069
C16 #9 P2 #2 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131
C16 #9 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068
C16 #9 O13 #5 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068
C16 #9 O14 #6 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069
O21 #10 P1 #1 4.044 -0.105 0.037 -0.142 -50.760 3.651 0.138
O23 #11 P1 #1 3.282 -0.032 0.522 -0.554 -62.362 3.651 0.138
O23 #11 O11 #4 4.033 -0.052 0.015 -0.067 24.707 3.558 0.076
O23 #11 O14 #6 3.142 0.033 0.395 -0.362 40.135 3.590 0.076
O24 #12 P1 #1 3.405 -0.093 0.369 -0.462 -76.378 3.679 0.139
O24 #12 O11 #4 3.142 0.033 0.395 -0.362 40.135 3.590 0.076
O24 #12 O14 #6 4.156 -0.049 0.013 -0.062 38.690 3.620 0.076
O24 #12 C16 #9 3.428 -0.022 0.245 -0.268 -18.713 3.795 0.069
C24 #13 P1 #1 3.806 -0.131 0.148 -0.279 36.496 3.842 0.131
C24 #13 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068
C24 #13 O14 #6 3.428 -0.022 0.246 -0.268 -18.714 3.795 0.069
C24 #13 O21 #10 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068
C24 #13 O24 #12 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069
C25 #14 P2 #2 3.019 1.048 2.300 -1.252 0.000 3.842 0.131
C25 #14 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068
C25 #14 O24 #12 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069
C26 #15 P1 #1 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131
C26 #15 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068
C26 #15 O23 #11 2.873 0.855 1.646 -0.791 -13.150 3.771 0.068
C26 #15 O24 #12 3.883 -0.067 0.051 -0.119 -12.411 3.795 0.069
H141 #16 P1 #1 2.884 0.146 0.534 -0.387 0.000 3.449 0.061
H141 #16 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H141 #16 O11 #4 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035
H141 #16 C16 #9 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H142 #17 P1 #1 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061
H142 #17 C16 #9 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H151 #18 O11 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H151 #18 O13 #5 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035
H151 #18 H141 #16 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H151 #18 H142 #17 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H152 #19 P1 #1 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061
H152 #19 O11 #4 2.656 0.214 0.517 -0.303 0.000 3.325 0.035
H152 #19 O13 #5 2.660 0.210 0.510 -0.300 0.000 3.325 0.035
H152 #19 H141 #16 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H152 #19 H142 #17 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
H161 #20 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H161 #20 C14 #7 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H161 #20 H151 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H161 #20 H152 #19 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H162 #21 P1 #1 2.887 0.144 0.529 -0.385 0.000 3.449 0.061
H162 #21 P2 #2 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061
H162 #21 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035
H162 #21 O13 #5 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035
H162 #21 C14 #7 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H162 #21 O24 #12 2.793 0.102 0.334 -0.233 0.000 3.368 0.034
H162 #21 H141 #16 2.625 0.003 0.100 -0.097 0.000 2.970 0.022
H162 #21 H151 #18 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H162 #21 H152 #19 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H241 #22 P2 #2 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061
H241 #22 C26 #15 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H242 #23 P1 #1 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061
H242 #23 P2 #2 2.887 0.144 0.529 -0.385 0.000 3.449 0.061
H242 #23 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035
H242 #23 O14 #6 2.793 0.102 0.335 -0.233 0.000 3.368 0.034
H242 #23 O21 #10 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035
H242 #23 C26 #15 2.783 0.286 0.583 -0.297 0.000 3.599 0.028
H251 #24 O21 #10 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035
H251 #24 O23 #11 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H251 #24 H241 #22 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H251 #24 H242 #23 2.507 0.041 0.171 -0.130 0.000 2.970 0.022
H252 #25 P2 #2 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061
H252 #25 O21 #10 2.660 0.210 0.510 -0.300 0.000 3.325 0.035
H252 #25 O23 #11 2.656 0.214 0.517 -0.303 0.000 3.325 0.035
H252 #25 H241 #22 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H252 #25 H242 #23 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H261 #26 P2 #2 2.884 0.146 0.534 -0.387 0.000 3.449 0.061
H261 #26 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H261 #26 O23 #11 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035
H261 #26 C24 #13 2.785 0.283 0.579 -0.296 0.000 3.599 0.028
H261 #26 H242 #23 2.625 0.003 0.100 -0.097 0.000 2.970 0.022
H261 #26 H251 #24 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H261 #26 H252 #25 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H262 #27 P2 #2 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061
H262 #27 C24 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H262 #27 H251 #24 2.497 0.046 0.179 -0.133 0.000 2.970 0.022
H262 #27 H252 #25 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE 981051409
New Structure Name/Conformational Index: DAZVEF
RING 1 HAS 4 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
SUBRING 2 IS A 3-MEMBERED RING
SUBRING 4 IS A 3-MEMBERED RING
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=OR O1 #2 O=CR C2 #3 CR3R C3 #4 CR3R
C4 #5 CR3R C5 #6 C=OR O2 #7 O=CR C6 #8 CR3R
C7 #9 CR3R C8 #10 CR3R C9 #11 C=OR O3 #12 O=CR
C10 #13 CR3R C11 #14 CR3R C12 #15 CR3R H1 #16 HC
H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H12 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 O1 #2 7 C2 #3 22 C3 #4 22
C4 #5 22 C5 #6 3 O2 #7 7 C6 #8 22
C7 #9 22 C8 #10 22 C9 #11 3 O3 #12 7
C10 #13 22 C11 #14 22 C12 #15 22 H1 #16 5
H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H12 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O3 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H12 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.570 O1 #2 -0.570 C2 #3 0.000 C3 #4 -0.200
C4 #5 -0.200 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.000
C7 #9 -0.200 C8 #10 -0.200 C9 #11 0.570 O3 #12 -0.570
C10 #13 0.000 C11 #14 -0.200 C12 #15 -0.200 H1 #16 0.100
H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100
H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H9 #24 0.100
H10 #25 0.100 H11 #26 0.100 H12 #27 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.37452
Bond Stretching 3.49662
Angle Bending 3.79089
Out-of-Plane Bending 0.03063
Stretch-Bend -1.88144
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 20.73449
Total Torsion 20.73449
Nonbonded
vdW Repulsion 37.86869
vdW Attraction -24.97930
Net vdW 12.88939
Electrostatic 30.31394
RMS gradient = 3.66E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 3 7 0 1.225 1.222 0.003 0.007 12.950
C1 #1 C2 #3 3 22 0 1.500 1.465 0.035 0.381 4.593
C1 #1 C10 #13 3 22 0 1.497 1.465 0.032 0.317 4.593
C2 #3 C3 #4 22 22 0 1.528 1.499 0.029 0.230 3.969
C2 #3 C4 #5 22 22 0 1.528 1.499 0.029 0.224 3.969
C2 #3 C5 #6 22 3 0 1.498 1.465 0.033 0.336 4.593
C3 #4 C4 #5 22 22 0 1.499 1.499 0.000 0.000 3.969
C3 #4 H1 #16 22 5 0 1.085 1.082 0.003 0.004 5.191
C3 #4 H2 #17 22 5 0 1.085 1.082 0.003 0.004 5.191
C4 #5 H3 #18 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #5 H4 #19 22 5 0 1.085 1.082 0.003 0.004 5.191
C5 #6 O2 #7 3 7 0 1.224 1.222 0.002 0.004 12.950
C5 #6 C6 #8 3 22 0 1.498 1.465 0.033 0.338 4.593
C6 #8 C7 #9 22 22 0 1.528 1.499 0.029 0.228 3.969
C6 #8 C8 #10 22 22 0 1.528 1.499 0.029 0.225 3.969
C6 #8 C9 #11 22 3 0 1.500 1.465 0.035 0.383 4.593
C7 #9 C8 #10 22 22 0 1.499 1.499 0.000 0.000 3.969
C7 #9 H5 #20 22 5 0 1.085 1.082 0.003 0.004 5.191
C7 #9 H6 #21 22 5 0 1.085 1.082 0.003 0.004 5.191
C8 #10 H7 #22 22 5 0 1.085 1.082 0.003 0.003 5.191
C8 #10 H8 #23 22 5 0 1.085 1.082 0.003 0.004 5.191
C9 #11 O3 #12 3 7 0 1.225 1.222 0.003 0.007 12.950
C9 #11 C10 #13 3 22 0 1.497 1.465 0.032 0.314 4.593
C10 #13 C11 #14 22 22 0 1.528 1.499 0.029 0.226 3.969
C10 #13 C12 #15 22 22 0 1.528 1.499 0.029 0.230 3.969
C11 #14 C12 #15 22 22 0 1.497 1.499 -0.002 0.002 3.969
C11 #14 H9 #24 22 5 0 1.085 1.082 0.003 0.004 5.191
C11 #14 H10 #25 22 5 0 1.085 1.082 0.003 0.004 5.191
C12 #15 H11 #26 22 5 0 1.085 1.082 0.003 0.004 5.191
C12 #15 H12 #27 22 5 0 1.085 1.082 0.003 0.004 5.191
TOTAL BOND STRAIN ENERGY = 3.4966
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 C2 7 3 22 0 122.104 121.851 0.253 0.002 1.093
O1 C1 #1 C10 7 3 22 0 121.980 121.851 0.129 0.000 1.093
C2 C1 #1 C10 22 3 22 0 115.911 115.334 0.577 0.007 0.932
C1 C2 #3 C3 3 22 22 0 117.401 119.252 -1.851 0.066 0.861
C1 C2 #3 C4 3 22 22 0 117.675 119.252 -1.577 0.047 0.861
C1 C2 #3 C5 3 22 3 0 116.208 122.977 -6.769 0.861 0.819
C3 C2 #3 C4 22 22 22 3 58.728 60.000 -1.272 0.006 0.171
C3 C2 #3 C5 22 22 3 0 118.199 119.252 -1.053 0.021 0.861
C4 C2 #3 C5 22 22 3 0 116.377 119.252 -2.875 0.159 0.861
C2 C3 #4 C4 22 22 22 3 60.623 60.000 0.623 0.001 0.171
C2 C3 #4 H1 22 22 5 0 118.579 117.875 0.704 0.006 0.583
C2 C3 #4 H2 22 22 5 0 118.747 117.875 0.872 0.010 0.583
C4 C3 #4 H1 22 22 5 0 117.781 117.875 -0.094 0.000 0.583
C4 C3 #4 H2 22 22 5 0 117.945 117.875 0.070 0.000 0.583
H1 C3 #4 H2 5 22 5 0 113.454 114.938 -1.484 0.012 0.242
C2 C4 #5 C3 22 22 22 3 60.649 60.000 0.649 0.002 0.171
C2 C4 #5 H3 22 22 5 0 118.776 117.875 0.901 0.010 0.583
C2 C4 #5 H4 22 22 5 0 118.632 117.875 0.757 0.007 0.583
C3 C4 #5 H3 22 22 5 0 117.461 117.875 -0.414 0.002 0.583
C3 C4 #5 H4 22 22 5 0 117.558 117.875 -0.317 0.001 0.583
H3 C4 #5 H4 5 22 5 0 113.805 114.938 -1.133 0.007 0.242
C2 C5 #6 O2 22 3 7 0 122.222 121.851 0.371 0.003 1.093
C2 C5 #6 C6 22 3 22 0 115.537 115.334 0.203 0.001 0.932
O2 C5 #6 C6 7 3 22 0 122.214 121.851 0.363 0.003 1.093
C5 C6 #8 C7 3 22 22 0 118.200 119.252 -1.052 0.021 0.861
C5 C6 #8 C8 3 22 22 0 116.380 119.252 -2.872 0.159 0.861
C5 C6 #8 C9 3 22 3 0 116.202 122.977 -6.775 0.863 0.819
C7 C6 #8 C8 22 22 22 3 58.729 60.000 -1.271 0.006 0.171
C7 C6 #8 C9 22 22 3 0 117.405 119.252 -1.847 0.065 0.861
C8 C6 #8 C9 22 22 3 0 117.676 119.252 -1.576 0.047 0.861
C6 C7 #9 C8 22 22 22 3 60.629 60.000 0.629 0.001 0.171
C6 C7 #9 H5 22 22 5 0 118.752 117.875 0.877 0.010 0.583
C6 C7 #9 H6 22 22 5 0 118.582 117.875 0.707 0.006 0.583
C8 C7 #9 H5 22 22 5 0 117.949 117.875 0.074 0.000 0.583
C8 C7 #9 H6 22 22 5 0 117.780 117.875 -0.095 0.000 0.583
H5 C7 #9 H6 5 22 5 0 113.446 114.938 -1.492 0.012 0.242
C6 C8 #10 C7 22 22 22 3 60.642 60.000 0.642 0.002 0.171
C6 C8 #10 H7 22 22 5 0 118.775 117.875 0.900 0.010 0.583
C6 C8 #10 H8 22 22 5 0 118.632 117.875 0.757 0.007 0.583
C7 C8 #10 H7 22 22 5 0 117.462 117.875 -0.413 0.002 0.583
C7 C8 #10 H8 22 22 5 0 117.567 117.875 -0.308 0.001 0.583
H7 C8 #10 H8 5 22 5 0 113.803 114.938 -1.135 0.007 0.242
C6 C9 #11 O3 22 3 7 0 122.098 121.851 0.247 0.001 1.093
C6 C9 #11 C10 22 3 22 0 115.914 115.334 0.580 0.007 0.932
O3 C9 #11 C10 7 3 22 0 121.983 121.851 0.132 0.000 1.093
C1 C10 #13 C9 3 22 3 0 115.691 122.977 -7.286 1.002 0.819
C1 C10 #13 C11 3 22 22 0 118.410 119.252 -0.842 0.013 0.861
C1 C10 #13 C12 3 22 22 0 116.820 119.252 -2.432 0.114 0.861
C9 C10 #13 C11 3 22 22 0 118.411 119.252 -0.841 0.013 0.861
C9 C10 #13 C12 3 22 22 0 116.822 119.252 -2.430 0.113 0.861
C11 C10 #13 C12 22 22 22 3 58.646 60.000 -1.354 0.007 0.171
C10 C11 #14 C12 22 22 22 3 60.686 60.000 0.686 0.002 0.171
C10 C11 #14 H9 22 22 5 0 118.586 117.875 0.711 0.006 0.583
C10 C11 #14 H10 22 22 5 0 118.588 117.875 0.713 0.006 0.583
C12 C11 #14 H9 22 22 5 0 118.087 117.875 0.212 0.001 0.583
C12 C11 #14 H10 22 22 5 0 118.086 117.875 0.211 0.001 0.583
H9 C11 #14 H10 5 22 5 0 113.261 114.938 -1.677 0.015 0.242
C10 C12 #15 C11 22 22 22 3 60.669 60.000 0.669 0.002 0.171
C10 C12 #15 H11 22 22 5 0 118.746 117.875 0.871 0.010 0.583
C10 C12 #15 H12 22 22 5 0 118.745 117.875 0.870 0.010 0.583
C11 C12 #15 H11 22 22 5 0 117.421 117.875 -0.454 0.003 0.583
C11 C12 #15 H12 22 22 5 0 117.422 117.875 -0.453 0.003 0.583
H11 C12 #15 H12 5 22 5 0 113.846 114.938 -1.092 0.006 0.242
TOTAL ANGLE STRAIN ENERGY = 3.7909
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 C2 7 3 22 0 122.104 0.253 0.003 0.001 0.300
C2 C1 #1 O1 22 3 7 0 122.104 0.253 0.035 0.007 0.300
O1 C1 #1 C10 7 3 22 0 121.980 0.129 0.003 0.000 0.300
C10 C1 #1 O1 22 3 7 0 121.980 0.129 0.032 0.003 0.300
C2 C1 #1 C10 22 3 22 0 115.911 0.577 0.035 0.015 0.300
C10 C1 #1 C2 22 3 22 0 115.911 0.577 0.032 0.014 0.300
C1 C2 #3 C3 3 22 22 0 117.401 -1.851 0.035 -0.049 0.300
C3 C2 #3 C1 22 22 3 0 117.401 -1.851 0.029 -0.041 0.300
C1 C2 #3 C4 3 22 22 0 117.675 -1.577 0.035 -0.042 0.300
C4 C2 #3 C1 22 22 3 0 117.675 -1.577 0.029 -0.034 0.300
C1 C2 #3 C5 3 22 3 0 116.208 -6.769 0.035 -0.179 0.300
C5 C2 #3 C1 3 22 3 0 116.208 -6.769 0.033 -0.168 0.300
C3 C2 #3 C5 22 22 3 0 118.199 -1.053 0.029 -0.023 0.300
C5 C2 #3 C3 3 22 22 0 118.199 -1.053 0.033 -0.026 0.300
C4 C2 #3 C5 22 22 3 0 116.377 -2.875 0.029 -0.062 0.300
C5 C2 #3 C4 3 22 22 0 116.377 -2.875 0.033 -0.071 0.300
C2 C3 #4 H1 22 22 5 0 118.579 0.704 0.029 0.006 0.108
H1 C3 #4 C2 5 22 22 0 118.579 0.704 0.003 0.001 0.181
C2 C3 #4 H2 22 22 5 0 118.747 0.872 0.029 0.007 0.108
H2 C3 #4 C2 5 22 22 0 118.747 0.872 0.003 0.001 0.181
C4 C3 #4 H1 22 22 5 0 117.781 -0.094 0.000 0.000 0.108
H1 C3 #4 C4 5 22 22 0 117.781 -0.094 0.003 0.000 0.181
C4 C3 #4 H2 22 22 5 0 117.945 0.070 0.000 0.000 0.108
H2 C3 #4 C4 5 22 22 0 117.945 0.070 0.003 0.000 0.181
H1 C3 #4 H2 5 22 5 0 113.454 -1.484 0.003 -0.003 0.254
H2 C3 #4 H1 5 22 5 0 113.454 -1.484 0.003 -0.003 0.254
C2 C4 #5 H3 22 22 5 0 118.776 0.901 0.029 0.007 0.108
H3 C4 #5 C2 5 22 22 0 118.776 0.901 0.003 0.001 0.181
C2 C4 #5 H4 22 22 5 0 118.632 0.757 0.029 0.006 0.108
H4 C4 #5 C2 5 22 22 0 118.632 0.757 0.003 0.001 0.181
C3 C4 #5 H3 22 22 5 0 117.461 -0.414 0.000 0.000 0.108
H3 C4 #5 C3 5 22 22 0 117.461 -0.414 0.003 -0.001 0.181
C3 C4 #5 H4 22 22 5 0 117.558 -0.317 0.000 0.000 0.108
H4 C4 #5 C3 5 22 22 0 117.558 -0.317 0.003 0.000 0.181
H3 C4 #5 H4 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254
H4 C4 #5 H3 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254
C2 C5 #6 O2 22 3 7 0 122.222 0.371 0.033 0.009 0.300
O2 C5 #6 C2 7 3 22 0 122.222 0.371 0.002 0.001 0.300
C2 C5 #6 C6 22 3 22 0 115.537 0.203 0.033 0.005 0.300
C6 C5 #6 C2 22 3 22 0 115.537 0.203 0.033 0.005 0.300
O2 C5 #6 C6 7 3 22 0 122.214 0.363 0.002 0.001 0.300
C6 C5 #6 O2 22 3 7 0 122.214 0.363 0.033 0.009 0.300
C5 C6 #8 C7 3 22 22 0 118.200 -1.052 0.033 -0.026 0.300
C7 C6 #8 C5 22 22 3 0 118.200 -1.052 0.029 -0.023 0.300
C5 C6 #8 C8 3 22 22 0 116.380 -2.872 0.033 -0.071 0.300
C8 C6 #8 C5 22 22 3 0 116.380 -2.872 0.029 -0.062 0.300
C5 C6 #8 C9 3 22 3 0 116.202 -6.775 0.033 -0.169 0.300
C9 C6 #8 C5 3 22 3 0 116.202 -6.775 0.035 -0.180 0.300
C7 C6 #8 C9 22 22 3 0 117.405 -1.847 0.029 -0.040 0.300
C9 C6 #8 C7 3 22 22 0 117.405 -1.847 0.035 -0.049 0.300
C8 C6 #8 C9 22 22 3 0 117.676 -1.576 0.029 -0.034 0.300
C9 C6 #8 C8 3 22 22 0 117.676 -1.576 0.035 -0.042 0.300
C6 C7 #9 H5 22 22 5 0 118.752 0.877 0.029 0.007 0.108
H5 C7 #9 C6 5 22 22 0 118.752 0.877 0.003 0.001 0.181
C6 C7 #9 H6 22 22 5 0 118.582 0.707 0.029 0.006 0.108
H6 C7 #9 C6 5 22 22 0 118.582 0.707 0.003 0.001 0.181
C8 C7 #9 H5 22 22 5 0 117.949 0.074 0.000 0.000 0.108
H5 C7 #9 C8 5 22 22 0 117.949 0.074 0.003 0.000 0.181
C8 C7 #9 H6 22 22 5 0 117.780 -0.095 0.000 0.000 0.108
H6 C7 #9 C8 5 22 22 0 117.780 -0.095 0.003 0.000 0.181
H5 C7 #9 H6 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254
H6 C7 #9 H5 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254
C6 C8 #10 H7 22 22 5 0 118.775 0.900 0.029 0.007 0.108
H7 C8 #10 C6 5 22 22 0 118.775 0.900 0.003 0.001 0.181
C6 C8 #10 H8 22 22 5 0 118.632 0.757 0.029 0.006 0.108
H8 C8 #10 C6 5 22 22 0 118.632 0.757 0.003 0.001 0.181
C7 C8 #10 H7 22 22 5 0 117.462 -0.413 0.000 0.000 0.108
H7 C8 #10 C7 5 22 22 0 117.462 -0.413 0.003 -0.001 0.181
C7 C8 #10 H8 22 22 5 0 117.567 -0.308 0.000 0.000 0.108
H8 C8 #10 C7 5 22 22 0 117.567 -0.308 0.003 0.000 0.181
H7 C8 #10 H8 5 22 5 0 113.803 -1.135 0.003 -0.002 0.254
H8 C8 #10 H7 5 22 5 0 113.803 -1.135 0.003 -0.002 0.254
C6 C9 #11 O3 22 3 7 0 122.098 0.247 0.035 0.007 0.300
O3 C9 #11 C6 7 3 22 0 122.098 0.247 0.003 0.001 0.300
C6 C9 #11 C10 22 3 22 0 115.914 0.580 0.035 0.015 0.300
C10 C9 #11 C6 22 3 22 0 115.914 0.580 0.032 0.014 0.300
O3 C9 #11 C10 7 3 22 0 121.983 0.132 0.003 0.000 0.300
C10 C9 #11 O3 22 3 7 0 121.983 0.132 0.032 0.003 0.300
C1 C10 #13 C9 3 22 3 0 115.691 -7.286 0.032 -0.176 0.300
C9 C10 #13 C1 3 22 3 0 115.691 -7.286 0.032 -0.175 0.300
C1 C10 #13 C11 3 22 22 0 118.410 -0.842 0.032 -0.020 0.300
C11 C10 #13 C1 22 22 3 0 118.410 -0.842 0.029 -0.018 0.300
C1 C10 #13 C12 3 22 22 0 116.820 -2.432 0.032 -0.059 0.300
C12 C10 #13 C1 22 22 3 0 116.820 -2.432 0.029 -0.054 0.300
C9 C10 #13 C11 3 22 22 0 118.411 -0.841 0.032 -0.020 0.300
C11 C10 #13 C9 22 22 3 0 118.411 -0.841 0.029 -0.018 0.300
C9 C10 #13 C12 3 22 22 0 116.822 -2.430 0.032 -0.058 0.300
C12 C10 #13 C9 22 22 3 0 116.822 -2.430 0.029 -0.053 0.300
C10 C11 #14 H9 22 22 5 0 118.586 0.711 0.029 0.006 0.108
H9 C11 #14 C10 5 22 22 0 118.586 0.711 0.003 0.001 0.181
C10 C11 #14 H10 22 22 5 0 118.588 0.713 0.029 0.006 0.108
H10 C11 #14 C10 5 22 22 0 118.588 0.713 0.003 0.001 0.181
C12 C11 #14 H9 22 22 5 0 118.087 0.212 -0.002 0.000 0.108
H9 C11 #14 C12 5 22 22 0 118.087 0.212 0.003 0.000 0.181
C12 C11 #14 H10 22 22 5 0 118.086 0.211 -0.002 0.000 0.108
H10 C11 #14 C12 5 22 22 0 118.086 0.211 0.003 0.000 0.181
H9 C11 #14 H10 5 22 5 0 113.261 -1.677 0.003 -0.004 0.254
H10 C11 #14 H9 5 22 5 0 113.261 -1.677 0.003 -0.004 0.254
C10 C12 #15 H11 22 22 5 0 118.746 0.871 0.029 0.007 0.108
H11 C12 #15 C10 5 22 22 0 118.746 0.871 0.003 0.001 0.181
C10 C12 #15 H12 22 22 5 0 118.745 0.870 0.029 0.007 0.108
H12 C12 #15 C10 5 22 22 0 118.745 0.870 0.003 0.001 0.181
C11 C12 #15 H11 22 22 5 0 117.421 -0.454 -0.002 0.000 0.108
H11 C12 #15 C11 5 22 22 0 117.421 -0.454 0.003 -0.001 0.181
C11 C12 #15 H12 22 22 5 0 117.422 -0.453 -0.002 0.000 0.108
H12 C12 #15 C11 5 22 22 0 117.422 -0.453 0.003 -0.001 0.181
H11 C12 #15 H12 5 22 5 0 113.846 -1.092 0.003 -0.002 0.254
H12 C12 #15 H11 5 22 5 0 113.846 -1.092 0.003 -0.002 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -1.8814
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 C10 #13 7 3 22 22 0.686 0.001 0.130
O1 C1 C10 C2 #3 7 3 22 22 -0.685 0.001 0.130
C2 C1 C10 O1 #2 22 3 22 7 0.646 0.001 0.130
C2 C5 O2 C6 #8 22 3 7 22 -1.670 0.008 0.130
C2 C5 C6 O2 #7 22 3 22 7 1.566 0.007 0.130
O2 C5 C6 C2 #3 7 3 22 22 -1.670 0.008 0.130
C6 C9 O3 C10 #13 22 3 7 22 0.686 0.001 0.130
C6 C9 C10 O3 #12 22 3 22 7 -0.647 0.001 0.130
O3 C9 C10 C6 #8 7 3 22 22 0.686 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0306
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #3 C3 #4 C4 3 22 22 22 0 107.292 0.211 0.000 0.000 0.236
C1 C2 #3 C3 #4 H1 3 22 22 5 0 -0.312 0.236 0.000 0.000 0.236
C1 C2 #3 C3 #4 H2 3 22 22 5 0 -144.975 0.149 0.000 0.000 0.236
C1 C2 #3 C4 #5 C3 3 22 22 22 0 -106.827 0.209 0.000 0.000 0.236
C1 C2 #3 C4 #5 H3 3 22 22 5 0 146.031 0.142 0.000 0.000 0.236
C1 C2 #3 C4 #5 H4 3 22 22 5 0 0.495 0.236 0.000 0.000 0.236
C1 C2 #3 C5 #6 O2 3 22 3 7 0 143.148 0.414 0.000 0.400 0.400
C1 C2 #3 C5 #6 C6 3 22 3 22 0 -38.703 0.000 0.000 0.000 0.000
C1 C10 #13 C9 #11 C6 3 22 3 22 0 -39.369 0.000 0.000 0.000 0.000
C1 C10 #13 C9 #11 O3 3 22 3 7 0 141.394 0.443 0.000 0.400 0.400
C1 C10 #13 C11 #14 C12 3 22 22 22 0 105.730 0.205 0.000 0.000 0.236
C1 C10 #13 C11 #14 H9 3 22 22 5 0 -146.275 0.141 0.000 0.000 0.236
C1 C10 #13 C11 #14 H10 3 22 22 5 0 -2.264 0.235 0.000 0.000 0.236
C1 C10 #13 C12 #15 C11 3 22 22 22 0 -108.436 0.215 0.000 0.000 0.236
C1 C10 #13 C12 #15 H11 3 22 22 5 0 -1.322 0.236 0.000 0.000 0.236
C1 C10 #13 C12 #15 H12 3 22 22 5 0 144.447 0.152 0.000 0.000 0.236
O1 C1 #1 C2 #3 C3 7 3 22 22 0 -31.448 0.294 0.000 0.400 0.400
O1 C1 #1 C2 #3 C4 7 3 22 22 0 35.699 0.277 0.000 0.400 0.400
O1 C1 #1 C2 #3 C5 7 3 22 3 0 -179.485 0.000 0.000 0.400 0.400
O1 C1 #1 C10 #13 C9 7 3 22 3 0 -141.393 0.443 0.000 0.400 0.400
O1 C1 #1 C10 #13 C11 7 3 22 22 0 7.981 0.391 0.000 0.400 0.400
O1 C1 #1 C10 #13 C12 7 3 22 22 0 75.064 0.432 0.000 0.400 0.400
C2 C1 #1 C10 #13 C9 22 3 22 3 0 39.369 0.000 0.000 0.000 0.000
C2 C1 #1 C10 #13 C11 22 3 22 22 0 -171.257 0.000 0.000 0.000 0.000
C2 C1 #1 C10 #13 C12 22 3 22 22 0 -104.174 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 H3 22 22 22 5 0 109.279 0.218 0.000 0.000 0.236
C2 C3 #4 C4 #5 H4 22 22 22 5 0 -109.065 0.217 0.000 0.000 0.236
C2 C4 #5 C3 #4 H1 22 22 22 5 0 108.899 0.217 0.000 0.000 0.236
C2 C4 #5 C3 #4 H2 22 22 22 5 0 -109.035 0.217 0.000 0.000 0.236
C2 C5 #6 C6 #8 C7 22 3 22 22 0 -173.524 0.000 0.000 0.000 0.000
C2 C5 #6 C6 #8 C8 22 3 22 22 0 -106.574 0.000 0.000 0.000 0.000
C2 C5 #6 C6 #8 C9 22 3 22 3 0 38.702 0.000 0.000 0.000 0.000
C3 C2 #3 C1 #1 C10 22 22 3 22 0 147.789 0.000 0.000 0.000 0.000
C3 C2 #3 C4 #5 H3 22 22 22 5 0 -107.142 0.210 0.000 0.000 0.236
C3 C2 #3 C4 #5 H4 22 22 22 5 0 107.321 0.211 0.000 0.000 0.236
C3 C2 #3 C5 #6 O2 22 22 3 7 0 -4.625 0.397 0.000 0.400 0.400
C3 C2 #3 C5 #6 C6 22 22 3 22 0 173.523 0.000 0.000 0.000 0.000
C3 C4 #5 C2 #3 C5 22 22 22 3 0 108.416 0.215 0.000 0.000 0.236
C4 C2 #3 C1 #1 C10 22 22 3 22 0 -145.064 0.000 0.000 0.000 0.000
C4 C2 #3 C3 #4 H1 22 22 22 5 0 -107.604 0.212 0.000 0.000 0.236
C4 C2 #3 C3 #4 H2 22 22 22 5 0 107.732 0.212 0.000 0.000 0.236
C4 C2 #3 C5 #6 O2 22 22 3 7 0 -71.573 0.396 0.000 0.400 0.400
C4 C2 #3 C5 #6 C6 22 22 3 22 0 106.576 0.000 0.000 0.000 0.000
C4 C3 #4 C2 #3 C5 22 22 22 3 0 -105.317 0.203 0.000 0.000 0.236
C5 C2 #3 C1 #1 C10 3 22 3 22 0 -0.248 0.000 0.000 0.000 0.000
C5 C2 #3 C3 #4 H1 3 22 22 5 0 147.079 0.136 0.000 0.000 0.236
C5 C2 #3 C3 #4 H2 3 22 22 5 0 2.416 0.235 0.000 0.000 0.236
C5 C2 #3 C4 #5 H3 3 22 22 5 0 1.274 0.236 0.000 0.000 0.236
C5 C2 #3 C4 #5 H4 3 22 22 5 0 -144.263 0.153 0.000 0.000 0.236
C5 C6 #8 C7 #9 C8 3 22 22 22 0 105.320 0.203 0.000 0.000 0.236
C5 C6 #8 C7 #9 H5 3 22 22 5 0 -2.418 0.235 0.000 0.000 0.236
C5 C6 #8 C7 #9 H6 3 22 22 5 0 -147.076 0.136 0.000 0.000 0.236
C5 C6 #8 C8 #10 C7 3 22 22 22 0 -108.417 0.215 0.000 0.000 0.236
C5 C6 #8 C8 #10 H7 3 22 22 5 0 -1.275 0.236 0.000 0.000 0.236
C5 C6 #8 C8 #10 H8 3 22 22 5 0 144.254 0.153 0.000 0.000 0.236
C5 C6 #8 C9 #11 O3 3 22 3 7 0 179.487 0.000 0.000 0.400 0.400
C5 C6 #8 C9 #11 C10 3 22 3 22 0 0.250 0.000 0.000 0.000 0.000
O2 C5 #6 C6 #8 C7 7 3 22 22 0 4.625 0.397 0.000 0.400 0.400
O2 C5 #6 C6 #8 C8 7 3 22 22 0 71.575 0.396 0.000 0.400 0.400
O2 C5 #6 C6 #8 C9 7 3 22 3 0 -143.149 0.414 0.000 0.400 0.400
C6 C7 #9 C8 #10 H7 22 22 22 5 0 -109.274 0.218 0.000 0.000 0.236
C6 C7 #9 C8 #10 H8 22 22 22 5 0 109.059 0.217 0.000 0.000 0.236
C6 C8 #10 C7 #9 H5 22 22 22 5 0 109.040 0.217 0.000 0.000 0.236
C6 C8 #10 C7 #9 H6 22 22 22 5 0 -108.905 0.217 0.000 0.000 0.236
C6 C9 #11 C10 #13 C11 22 3 22 22 0 171.258 0.000 0.000 0.000 0.000
C6 C9 #11 C10 #13 C12 22 3 22 22 0 104.174 0.000 0.000 0.000 0.000
C7 C6 #8 C8 #10 H7 22 22 22 5 0 107.142 0.210 0.000 0.000 0.236
C7 C6 #8 C8 #10 H8 22 22 22 5 0 -107.329 0.211 0.000 0.000 0.236
C7 C6 #8 C9 #11 O3 22 22 3 7 0 31.450 0.294 0.000 0.400 0.400
C7 C6 #8 C9 #11 C10 22 22 3 22 0 -147.786 0.000 0.000 0.000 0.000
C7 C8 #10 C6 #8 C9 22 22 22 3 0 106.831 0.209 0.000 0.000 0.236
C8 C6 #8 C7 #9 H5 22 22 22 5 0 -107.738 0.213 0.000 0.000 0.236
C8 C6 #8 C7 #9 H6 22 22 22 5 0 107.604 0.212 0.000 0.000 0.236
C8 C6 #8 C9 #11 O3 22 22 3 7 0 -35.699 0.277 0.000 0.400 0.400
C8 C6 #8 C9 #11 C10 22 22 3 22 0 145.064 0.000 0.000 0.000 0.000
C8 C7 #9 C6 #8 C9 22 22 22 3 0 -107.292 0.211 0.000 0.000 0.236
C9 C6 #8 C7 #9 H5 3 22 22 5 0 144.970 0.149 0.000 0.000 0.236
C9 C6 #8 C7 #9 H6 3 22 22 5 0 0.311 0.236 0.000 0.000 0.236
C9 C6 #8 C8 #10 H7 3 22 22 5 0 -146.027 0.142 0.000 0.000 0.236
C9 C6 #8 C8 #10 H8 3 22 22 5 0 -0.498 0.236 0.000 0.000 0.236
C9 C10 #13 C11 #14 C12 3 22 22 22 0 -105.732 0.205 0.000 0.000 0.236
C9 C10 #13 C11 #14 H9 3 22 22 5 0 2.263 0.235 0.000 0.000 0.236
C9 C10 #13 C11 #14 H10 3 22 22 5 0 146.274 0.141 0.000 0.000 0.236
C9 C10 #13 C12 #15 C11 3 22 22 22 0 108.436 0.215 0.000 0.000 0.236
C9 C10 #13 C12 #15 H11 3 22 22 5 0 -144.449 0.152 0.000 0.000 0.236
C9 C10 #13 C12 #15 H12 3 22 22 5 0 1.320 0.236 0.000 0.000 0.236
O3 C9 #11 C10 #13 C11 7 3 22 22 0 -7.980 0.391 0.000 0.400 0.400
O3 C9 #11 C10 #13 C12 7 3 22 22 0 -75.064 0.432 0.000 0.400 0.400
C10 C11 #14 C12 #15 H11 22 22 22 5 0 -109.266 0.218 0.000 0.000 0.236
C10 C11 #14 C12 #15 H12 22 22 22 5 0 109.264 0.218 0.000 0.000 0.236
C10 C12 #15 C11 #14 H9 22 22 22 5 0 -108.805 0.216 0.000 0.000 0.236
C10 C12 #15 C11 #14 H10 22 22 22 5 0 108.807 0.216 0.000 0.000 0.236
C11 C10 #13 C12 #15 H11 22 22 22 5 0 107.114 0.210 0.000 0.000 0.236
C11 C10 #13 C12 #15 H12 22 22 22 5 0 -107.116 0.210 0.000 0.000 0.236
C12 C10 #13 C11 #14 H9 22 22 22 5 0 107.995 0.213 0.000 0.000 0.236
C12 C10 #13 C11 #14 H10 22 22 22 5 0 -107.994 0.213 0.000 0.000 0.236
H1 C3 #4 C4 #5 H3 5 22 22 5 0 -141.822 0.167 0.000 0.000 0.236
H1 C3 #4 C4 #5 H4 5 22 22 5 0 -0.165 0.236 0.000 0.000 0.236
H2 C3 #4 C4 #5 H3 5 22 22 5 0 0.244 0.236 0.000 0.000 0.236
H2 C3 #4 C4 #5 H4 5 22 22 5 0 141.901 0.167 0.000 0.000 0.236
H5 C7 #9 C8 #10 H7 5 22 22 5 0 -0.234 0.236 0.000 0.000 0.236
H5 C7 #9 C8 #10 H8 5 22 22 5 0 -141.901 0.167 0.000 0.000 0.236
H6 C7 #9 C8 #10 H7 5 22 22 5 0 141.821 0.167 0.000 0.000 0.236
H6 C7 #9 C8 #10 H8 5 22 22 5 0 0.153 0.236 0.000 0.000 0.236
H9 C11 #14 C12 #15 H11 5 22 22 5 0 141.929 0.166 0.000 0.000 0.236
H9 C11 #14 C12 #15 H12 5 22 22 5 0 0.459 0.236 0.000 0.000 0.236
H10 C11 #14 C12 #15 H11 5 22 22 5 0 -0.459 0.236 0.000 0.000 0.236
H10 C11 #14 C12 #15 H12 5 22 22 5 0 -141.929 0.166 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 20.7345
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
43.203 12.889 37.869 -24.979 30.314 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 O1 #2 2.943 0.594 1.255 -0.660 9.485 3.776 0.066
C4 #5 O1 #2 2.968 0.521 1.147 -0.626 9.407 3.776 0.066
C5 #6 O1 #2 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066
O2 #7 C1 #1 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066
O2 #7 C3 #4 2.891 0.772 1.512 -0.741 9.653 3.776 0.066
O2 #7 C4 #5 3.171 0.143 0.552 -0.409 8.815 3.776 0.066
C6 #8 C1 #1 2.945 1.270 2.228 -0.958 0.000 3.984 0.068
C6 #8 O1 #2 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066
C6 #8 C3 #4 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068
C6 #8 C4 #5 3.567 -0.010 0.269 -0.279 0.000 3.984 0.068
C7 #9 C1 #1 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068
C7 #9 C2 #3 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068
C7 #9 O2 #7 2.891 0.772 1.513 -0.741 9.654 3.776 0.066
C8 #10 C1 #1 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068
C8 #10 C2 #3 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068
C8 #10 C4 #5 4.099 -0.066 0.047 -0.112 3.201 3.984 0.068
C8 #10 O2 #7 3.171 0.143 0.552 -0.409 8.815 3.776 0.066
C9 #11 O1 #2 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066
C9 #11 C2 #3 2.945 1.271 2.228 -0.958 0.000 3.984 0.068
C9 #11 C3 #4 4.454 -0.049 0.016 -0.065 -8.406 3.984 0.068
C9 #11 C4 #5 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068
C9 #11 O2 #7 3.610 -0.060 0.116 -0.176 -22.112 3.776 0.066
O3 #12 C1 #1 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066
O3 #12 C2 #3 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066
O3 #12 C5 #6 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066
O3 #12 C7 #9 2.943 0.594 1.255 -0.661 9.485 3.776 0.066
O3 #12 C8 #10 2.968 0.521 1.147 -0.626 9.407 3.776 0.066
C10 #13 C3 #4 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068
C10 #13 C4 #5 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068
C10 #13 C5 #6 2.816 2.156 3.432 -1.275 0.000 3.984 0.068
C10 #13 O2 #7 3.902 -0.063 0.043 -0.106 0.000 3.776 0.066
C10 #13 C7 #9 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068
C10 #13 C8 #10 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068
C11 #14 O1 #2 2.893 0.763 1.500 -0.737 9.646 3.776 0.066
C11 #14 C2 #3 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068
C11 #14 C5 #6 4.334 -0.055 0.023 -0.078 -8.635 3.984 0.068
C11 #14 C6 #8 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068
C11 #14 O3 #12 2.893 0.763 1.501 -0.737 9.646 3.776 0.066
C12 #15 O1 #2 3.201 0.111 0.495 -0.384 8.733 3.776 0.066
C12 #15 C2 #3 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068
C12 #15 C3 #4 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068
C12 #15 C5 #6 3.697 -0.047 0.173 -0.221 -10.102 3.984 0.068
C12 #15 C6 #8 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068
C12 #15 C7 #9 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068
C12 #15 O3 #12 3.201 0.111 0.495 -0.384 8.733 3.776 0.066
H1 #16 C1 #1 2.764 0.353 0.676 -0.323 5.045 3.633 0.027
H1 #16 O1 #2 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036
H1 #16 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027
H2 #17 C1 #1 3.502 -0.026 0.044 -0.070 3.997 3.633 0.027
H2 #17 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027
H2 #17 O2 #7 2.589 0.268 0.604 -0.335 -7.171 3.280 0.036
H3 #18 C1 #1 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027
H3 #18 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027
H3 #18 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036
H3 #18 C6 #8 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H3 #18 C8 #10 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027
H3 #18 H1 #16 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022
H3 #18 H2 #17 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H4 #19 C1 #1 2.770 0.342 0.660 -0.318 5.033 3.633 0.027
H4 #19 O1 #2 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036
H4 #19 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027
H4 #19 H1 #16 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H4 #19 H2 #17 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022
H5 #20 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027
H5 #20 O2 #7 2.589 0.268 0.604 -0.335 -7.172 3.280 0.036
H5 #20 C9 #11 3.502 -0.026 0.044 -0.070 3.996 3.633 0.027
H6 #21 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027
H6 #21 C9 #11 2.764 0.353 0.676 -0.323 5.045 3.633 0.027
H6 #21 O3 #12 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036
H7 #22 C2 #3 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H7 #22 C4 #5 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027
H7 #22 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027
H7 #22 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036
H7 #22 C9 #11 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027
H7 #22 H5 #20 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H7 #22 H6 #21 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022
H8 #23 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027
H8 #23 C9 #11 2.770 0.342 0.660 -0.318 5.033 3.633 0.027
H8 #23 O3 #12 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036
H8 #23 H5 #20 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022
H8 #23 H6 #21 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H9 #24 C1 #1 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027
H9 #24 C9 #11 2.784 0.320 0.628 -0.308 5.010 3.633 0.027
H9 #24 O3 #12 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036
H10 #25 C1 #1 2.784 0.320 0.628 -0.308 5.010 3.633 0.027
H10 #25 O1 #2 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036
H10 #25 C9 #11 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027
H11 #26 C1 #1 2.753 0.373 0.705 -0.331 5.065 3.633 0.027
H11 #26 O1 #2 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036
H11 #26 C2 #3 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027
H11 #26 C9 #11 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027
H11 #26 H9 #24 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022
H11 #26 H10 #25 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H12 #27 C1 #1 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027
H12 #27 C6 #8 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027
H12 #27 C9 #11 2.753 0.374 0.705 -0.331 5.065 3.633 0.027
H12 #27 O3 #12 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036
H12 #27 H9 #24 2.507 0.041 0.171 -0.130 0.974 2.970 0.022
H12 #27 H10 #25 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
GUANIDINIUM HYDROGEN MALEATE (FORM II) 981051409
New Structure Name/Conformational Index: DEBMOM01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CO O2 #2 OC=O O3 #3 O2CM O4 #4 O2CM
C1 #5 COO C2 #6 C=C C3 #7 C=C C4 #8 CO2M
H1 #9 HOCO H2 #10 HC H3 #11 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32
C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 41
H1 #9 24 H2 #10 5 H3 #11 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 -0.500 O4 #4 -0.500
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
H1 #9 0.000 H2 #10 0.000 H3 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.900 O4 #4 -0.900
C1 #5 0.706 C2 #6 -0.136 C3 #7 -0.400 C4 #8 1.050
H1 #9 0.500 H2 #10 0.150 H3 #11 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -62.78119
Bond Stretching 0.59379
Angle Bending 13.17230
Out-of-Plane Bending 0.00000
Stretch-Bend -0.11451
Bond Torsion
Rotatable Bonds 0.37100
Ring Bonds 0.00000
Total Torsion 0.37100
Nonbonded
vdW Repulsion 25.54376
vdW Attraction -10.35188
Net vdW 15.19187
Electrostatic -91.99565
RMS gradient = 3.42E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #5 7 3 0 1.228 1.222 0.006 0.029 12.950
O2 #2 C1 #5 6 3 0 1.338 1.355 -0.017 0.127 5.801
O2 #2 H1 #9 6 24 0 1.004 0.981 0.023 0.268 7.403
O3 #3 C4 #8 32 41 0 1.263 1.261 0.002 0.003 9.756
O4 #4 C4 #8 32 41 0 1.257 1.261 -0.004 0.009 9.756
C1 #5 C2 #6 3 2 1 1.480 1.468 0.012 0.043 4.565
C2 #6 C3 #7 2 2 0 1.341 1.333 0.008 0.046 9.505
C2 #6 H2 #10 2 5 0 1.088 1.083 0.005 0.010 5.170
C3 #7 C4 #8 2 41 0 1.517 1.505 0.012 0.040 3.746
C3 #7 H3 #11 2 5 0 1.090 1.083 0.007 0.018 5.170
TOTAL BOND STRAIN ENERGY = 0.5938
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O2 #2 H1 3 6 24 0 113.249 111.948 1.301 0.021 0.583
O1 C1 #5 O2 7 3 6 0 121.833 124.425 -2.592 0.173 1.155
O1 C1 #5 C2 7 3 2 1 119.554 122.623 -3.069 0.197 0.936
O2 C1 #5 C2 6 3 2 1 118.613 106.510 12.103 2.740 0.932
C1 C2 #6 C3 3 2 2 1 133.767 111.297 22.470 5.086 0.545
C1 C2 #6 H2 3 2 5 1 110.008 117.291 -7.283 0.595 0.487
C3 C2 #6 H2 2 2 5 0 116.224 121.004 -4.780 0.277 0.535
C2 C3 #7 C4 2 2 41 0 129.753 110.442 19.311 3.056 0.432
C2 C3 #7 H3 2 2 5 0 117.736 121.004 -3.268 0.128 0.535
C4 C3 #7 H3 41 2 5 0 112.511 123.706 -11.195 0.871 0.294
O3 C4 #8 O4 32 41 32 0 130.443 130.600 -0.157 0.001 1.181
O3 C4 #8 C3 32 41 2 0 114.785 115.461 -0.676 0.013 1.309
O4 C4 #8 C3 32 41 2 0 114.772 115.461 -0.689 0.014 1.309
TOTAL ANGLE STRAIN ENERGY = 13.1723
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O2 #2 H1 3 6 24 0 113.249 1.301 -0.017 -0.012 0.215
H1 O2 #2 C1 24 6 3 0 113.249 1.301 0.023 0.005 0.064
O1 C1 #5 O2 7 3 6 0 121.833 -2.592 0.006 -0.021 0.578
O2 C1 #5 O1 6 3 7 0 121.833 -2.592 -0.017 0.055 0.494
O1 C1 #5 C2 7 3 2 1 119.554 -3.069 0.006 -0.034 0.794
C2 C1 #5 O1 2 3 7 1 119.554 -3.069 0.012 -0.019 0.214
O2 C1 #5 C2 6 3 2 1 118.613 12.103 -0.017 -0.247 0.473
C2 C1 #5 O2 2 3 6 1 118.613 12.103 0.012 0.151 0.429
C1 C2 #6 C3 3 2 2 2 133.767 22.470 0.012 0.073 0.112
C3 C2 #6 C1 2 2 3 2 133.767 22.470 0.008 0.072 0.155
C1 C2 #6 H2 3 2 5 1 110.008 -7.283 0.012 -0.056 0.264
H2 C2 #6 C1 5 2 3 1 110.008 -7.283 0.005 -0.015 0.156
C3 C2 #6 H2 2 2 5 0 116.224 -4.780 0.008 -0.021 0.207
H2 C2 #6 C3 5 2 2 0 116.224 -4.780 0.005 -0.010 0.157
C2 C3 #7 C4 2 2 41 0 129.753 19.311 0.008 0.077 0.191
C4 C3 #7 C2 41 2 2 0 129.753 19.311 0.012 -0.028 -0.047
C2 C3 #7 H3 2 2 5 0 117.736 -3.268 0.008 -0.014 0.207
H3 C3 #7 C2 5 2 2 0 117.736 -3.268 0.007 -0.009 0.157
C4 C3 #7 H3 41 2 5 0 112.511 -11.195 0.012 -0.002 0.005
H3 C3 #7 C4 5 2 41 0 112.511 -11.195 0.007 -0.037 0.191
O3 C4 #8 O4 32 41 32 0 130.443 -0.157 0.002 -0.001 0.652
O4 C4 #8 O3 32 41 32 0 130.443 -0.157 -0.004 0.001 0.652
O3 C4 #8 C3 32 41 2 0 114.785 -0.676 0.002 -0.004 0.969
C3 C4 #8 O3 2 41 32 0 114.785 -0.676 0.012 -0.012 0.594
O4 C4 #8 C3 32 41 2 0 114.772 -0.689 -0.004 0.006 0.969
C3 C4 #8 O4 2 41 32 0 114.772 -0.689 0.012 -0.013 0.594
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1145
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C2 #6 7 3 6 2 0.000 0.000 0.127
O1 C1 C2 O2 #2 7 3 2 6 0.000 0.000 0.127
O2 C1 C2 O1 #1 6 3 2 7 0.000 0.000 0.127
C1 C2 C3 H2 #10 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #7 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #5 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #11 2 2 41 5 0.000 0.000 0.008
C2 C3 H3 C4 #8 2 2 5 41 0.000 0.000 0.008
C4 C3 H3 C2 #6 41 2 5 2 0.000 0.000 0.008
O3 C4 O4 C3 #7 32 41 32 2 0.000 0.000 0.161
O3 C4 C3 O4 #4 32 41 2 32 0.000 0.000 0.161
O4 C4 C3 O3 #3 32 41 2 32 0.000 0.000 0.161
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #5 O2 #2 H1 7 3 6 24 0 179.997 0.000 1.662 6.152 -0.058
O1 C1 #5 C2 #6 C3 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000
O1 C1 #5 C2 #6 H2 7 3 2 5 1 0.004 0.000 0.000 2.046 0.000
O2 C1 #5 C2 #6 C3 6 3 2 2 1 -0.003 -0.143 -0.143 1.466 0.000
O2 C1 #5 C2 #6 H2 6 3 2 5 1 -179.999 0.000 0.359 1.539 0.194
O3 C4 #8 C3 #7 C2 32 41 2 2 0 -0.005 0.000 0.000 1.235 0.000
O3 C4 #8 C3 #7 H3 32 41 2 5 0 179.995 0.000 0.000 1.231 0.000
O4 C4 #8 C3 #7 C2 32 41 2 2 0 179.999 0.000 0.000 1.235 0.000
O4 C4 #8 C3 #7 H3 32 41 2 5 0 -0.001 0.000 0.000 1.231 0.000
C1 C2 #6 C3 #7 C4 3 2 2 41 0 0.004 0.000 0.000 12.000 0.000
C1 C2 #6 C3 #7 H3 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000
C2 C1 #5 O2 #2 H1 2 3 6 24 2 0.000 0.514 0.256 4.519 0.258
C4 C3 #7 C2 #6 H2 41 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
H2 C2 #6 C3 #7 H3 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.3710
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-76.433 15.192 25.544 -10.352 -91.996 0.371
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #3 O2 #2 2.387 4.544 6.654 -2.109 79.703 3.590 0.076
C1 #5 O3 #3 3.054 0.415 1.001 -0.586 -67.930 3.823 0.068
C2 #6 O3 #3 2.907 1.297 2.241 -0.943 10.279 3.955 0.064
C2 #6 O4 #4 3.625 -0.035 0.192 -0.227 8.270 3.955 0.064
C3 #7 O1 #1 3.637 -0.043 0.154 -0.197 15.403 3.916 0.061
C3 #7 O2 #2 3.055 0.604 1.252 -0.648 20.855 3.936 0.063
C4 #8 O2 #2 3.158 0.188 0.635 -0.447 -70.655 3.799 0.067
C4 #8 C1 #5 3.336 0.159 0.588 -0.430 54.487 3.984 0.068
H1 #9 O3 #3 1.395 4.743 6.281 -1.538 -103.449 2.494 0.019
H1 #9 C2 #6 2.472 0.729 1.225 -0.495 -6.697 3.403 0.031
H1 #9 C3 #7 2.624 0.333 0.670 -0.338 -24.835 3.403 0.031
H1 #9 C4 #8 2.314 1.131 1.777 -0.646 73.739 3.299 0.033
H2 #10 O1 #1 2.458 0.570 1.038 -0.468 -8.491 3.280 0.036
H2 #10 O2 #2 3.323 -0.035 0.036 -0.071 -7.200 3.325 0.035
H2 #10 C4 #8 3.520 -0.026 0.041 -0.067 10.988 3.633 0.027
H3 #11 O3 #3 3.273 -0.034 0.050 -0.083 -10.119 3.368 0.034
H3 #11 O4 #4 2.465 0.730 1.249 -0.519 -13.368 3.368 0.034
H3 #11 C1 #5 3.519 -0.026 0.041 -0.068 7.386 3.633 0.027
H3 #11 H2 #10 2.329 0.177 0.386 -0.208 2.355 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7 981051409
New Structure Name/Conformational Index: DECJAW
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 2 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR N2 #2 N5A C3 #3 C5B C31 #4 C5B
C4 #5 CR C5 #6 CR N6 #7 NR+ C7 #8 CR
C71 #9 C5A C8 #10 CO2M O81 #11 O2CM O82 #12 O2CM
O3 #13 OC=N H41 #14 HC H45 #15 HC H51 #16 HC
H55 #17 HC H61 #18 HNR+ H65 #19 HNR+ H71 #20 HC
H3 #21 HOCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 N2 #2 65 C3 #3 64 C31 #4 64
C4 #5 1 C5 #6 1 N6 #7 34 C7 #8 1
C71 #9 63 C8 #10 41 O81 #11 32 O82 #12 32
O3 #13 6 H41 #14 5 H45 #15 5 H51 #16 5
H55 #17 5 H61 #18 36 H65 #19 36 H71 #20 5
H3 #21 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 1.000 C7 #8 0.000
C71 #9 0.000 C8 #10 0.000 O81 #11 -0.500 O82 #12 -0.500
O3 #13 0.000 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000
H55 #17 0.000 H61 #18 0.000 H65 #19 0.000 H71 #20 0.000
H3 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.019 N2 #2 -0.410 C3 #3 0.351 C31 #4 -0.181
C4 #5 0.181 C5 #6 0.503 N6 #7 -0.906 C7 #8 0.577
C71 #9 -0.040 C8 #10 0.906 O81 #11 -0.900 O82 #12 -0.900
O3 #13 -0.512 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000
H55 #17 0.000 H61 #18 0.450 H65 #19 0.450 H71 #20 0.000
H3 #21 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 5.45576
Bond Stretching 4.12674
Angle Bending 11.63632
Out-of-Plane Bending 0.42250
Stretch-Bend -1.59241
Bond Torsion
Rotatable Bonds 1.36311
Ring Bonds -0.62575
Total Torsion 0.73736
Nonbonded
vdW Repulsion 32.35789
vdW Attraction -18.55857
Net vdW 13.79932
Electrostatic -23.67407
RMS gradient = 3.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N2 #2 59 65 0 1.397 1.388 0.009 0.024 4.756
O1 #1 C71 #9 59 63 0 1.353 1.360 -0.007 0.018 5.787
N2 #2 C3 #3 65 64 0 1.331 1.335 -0.004 0.009 8.258
C3 #3 C31 #4 64 64 0 1.396 1.418 -0.022 0.160 4.313
C3 #3 O3 #13 64 6 0 1.336 1.345 -0.009 0.036 6.664
C31 #4 C4 #5 64 1 0 1.477 1.469 0.008 0.023 4.518
C31 #4 C71 #9 64 63 0 1.375 1.377 -0.002 0.002 7.118
C4 #5 C5 #6 1 1 0 1.545 1.508 0.037 0.392 4.258
C4 #5 H41 #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #5 H45 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #6 N6 #7 1 34 0 1.486 1.480 0.006 0.009 3.844
C5 #6 H51 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #6 H55 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
N6 #7 C7 #8 34 1 0 1.572 1.480 0.092 1.976 3.844
N6 #7 H61 #18 34 36 0 1.055 1.028 0.027 0.313 6.163
N6 #7 H65 #19 34 36 0 1.023 1.028 -0.005 0.009 6.163
C7 #8 C71 #9 1 63 0 1.479 1.471 0.008 0.022 4.481
C7 #8 C8 #10 1 41 0 1.563 1.510 0.053 0.709 3.830
C7 #8 H71 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #10 O81 #11 41 32 0 1.282 1.261 0.021 0.286 9.756
C8 #10 O82 #12 41 32 0 1.248 1.261 -0.013 0.113 9.756
O3 #13 H3 #21 6 29 0 0.968 0.973 -0.005 0.017 7.839
TOTAL BOND STRAIN ENERGY = 4.1267
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O1 #1 C71 65 59 63 0 108.281 107.755 0.526 0.011 1.750
O1 N2 #2 C3 59 65 64 0 105.077 103.452 1.625 0.102 1.788
N2 C3 #3 C31 65 64 64 0 113.095 113.570 -0.475 0.005 0.916
N2 C3 #3 O3 65 64 6 0 117.269 115.506 1.763 0.091 1.348
C31 C3 #3 O3 64 64 6 0 129.615 123.922 5.693 0.712 1.043
C3 C31 #4 C4 64 64 1 0 135.502 128.061 7.441 0.881 0.766
C3 C31 #4 C71 64 64 63 0 102.917 108.239 -5.322 0.558 0.866
C4 C31 #4 C71 1 64 63 0 121.555 128.041 -6.486 0.748 0.776
C31 C4 #5 C5 64 1 1 0 109.629 111.064 -1.435 0.045 0.988
C31 C4 #5 H41 64 1 5 0 109.444 110.457 -1.013 0.014 0.622
C31 C4 #5 H45 64 1 5 0 110.857 110.457 0.400 0.002 0.622
C5 C4 #5 H41 1 1 5 0 109.708 110.549 -0.841 0.010 0.636
C5 C4 #5 H45 1 1 5 0 109.463 110.549 -1.086 0.017 0.636
H41 C4 #5 H45 5 1 5 0 107.711 108.836 -1.125 0.014 0.516
C4 C5 #6 N6 1 1 34 0 112.151 106.493 5.658 0.795 1.179
C4 C5 #6 H51 1 1 5 0 111.264 110.549 0.715 0.007 0.636
C4 C5 #6 H55 1 1 5 0 110.904 110.549 0.355 0.002 0.636
N6 C5 #6 H51 34 1 5 0 106.420 106.224 0.196 0.001 0.872
N6 C5 #6 H55 34 1 5 0 107.025 106.224 0.801 0.012 0.872
H51 C5 #6 H55 5 1 5 0 108.862 108.836 0.026 0.000 0.516
C5 N6 #7 C7 1 34 1 0 118.252 112.251 6.001 0.652 0.862
C5 N6 #7 H61 1 34 36 0 112.207 111.206 1.001 0.013 0.576
C5 N6 #7 H65 1 34 36 0 115.587 111.206 4.381 0.235 0.576
C7 N6 #7 H61 1 34 36 0 97.870 111.206 -13.336 2.455 0.576
C7 N6 #7 H65 1 34 36 0 107.891 111.206 -3.315 0.142 0.576
H61 N6 #7 H65 36 34 36 0 102.563 107.787 -5.224 0.358 0.578
N6 C7 #8 C71 34 1 63 0 108.669 111.412 -2.743 0.181 1.077
N6 C7 #8 C8 34 1 41 0 106.712 112.238 -5.526 0.729 1.048
N6 C7 #8 H71 34 1 5 0 105.853 106.224 -0.371 0.003 0.872
C71 C7 #8 C8 63 1 41 0 110.226 107.112 3.114 0.221 1.061
C71 C7 #8 H71 63 1 5 0 112.575 110.467 2.108 0.060 0.621
C8 C7 #8 H71 41 1 5 0 112.474 108.904 3.570 0.143 0.525
O1 C71 #9 C31 59 63 64 0 110.589 110.108 0.481 0.005 1.035
O1 C71 #9 C7 59 63 1 0 121.261 115.253 6.008 0.891 1.175
C31 C71 #9 C7 64 63 1 0 128.018 131.378 -3.360 0.187 0.737
C7 C8 #10 O81 1 41 32 0 109.071 114.689 -5.618 0.869 1.209
C7 C8 #10 O82 1 41 32 0 118.380 114.689 3.691 0.352 1.209
O81 C8 #10 O82 32 41 32 0 132.233 130.600 1.633 0.068 1.181
C3 O3 #13 H3 64 6 29 0 110.473 108.922 1.551 0.048 0.923
TOTAL ANGLE STRAIN ENERGY = 11.6363
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O1 #1 C71 65 59 63 0 108.281 0.526 0.009 0.010 0.874
C71 O1 #1 N2 63 59 65 0 108.281 0.526 -0.007 -0.006 0.723
O1 N2 #2 C3 59 65 64 0 105.077 1.625 0.009 0.041 1.177
C3 N2 #2 O1 64 65 59 0 105.077 1.625 -0.004 -0.010 0.594
N2 C3 #3 C31 65 64 64 0 113.095 -0.475 -0.004 0.002 0.403
C31 C3 #3 N2 64 64 65 0 113.095 -0.475 -0.022 0.002 0.079
N2 C3 #3 O3 65 64 6 0 117.269 1.763 -0.004 -0.005 0.300
O3 C3 #3 N2 6 64 65 0 117.269 1.763 -0.009 -0.011 0.300
C31 C3 #3 O3 64 64 6 0 129.615 5.693 -0.022 -0.095 0.300
O3 C3 #3 C31 6 64 64 0 129.615 5.693 -0.009 -0.037 0.300
C3 C31 #4 C4 64 64 1 0 135.502 7.441 -0.022 -0.124 0.300
C4 C31 #4 C3 1 64 64 0 135.502 7.441 0.008 0.048 0.300
C3 C31 #4 C71 64 64 63 0 102.917 -5.322 -0.022 0.009 0.030
C71 C31 #4 C3 63 64 64 0 102.917 -5.322 -0.002 0.005 0.206
C4 C31 #4 C71 1 64 63 0 121.555 -6.486 0.008 -0.041 0.300
C71 C31 #4 C4 63 64 1 0 121.555 -6.486 -0.002 0.009 0.300
C31 C4 #5 C5 64 1 1 0 109.629 -1.435 0.008 -0.009 0.300
C5 C4 #5 C31 1 1 64 0 109.629 -1.435 0.037 -0.040 0.300
C31 C4 #5 H41 64 1 5 0 109.444 -1.013 0.008 -0.006 0.300
H41 C4 #5 C31 5 1 64 0 109.444 -1.013 0.003 -0.001 0.100
C31 C4 #5 H45 64 1 5 0 110.857 0.400 0.008 0.003 0.300
H45 C4 #5 C31 5 1 64 0 110.857 0.400 0.002 0.000 0.100
C5 C4 #5 H41 1 1 5 0 109.708 -0.841 0.037 -0.018 0.227
H41 C4 #5 C5 5 1 1 0 109.708 -0.841 0.003 -0.001 0.070
C5 C4 #5 H45 1 1 5 0 109.463 -1.086 0.037 -0.023 0.227
H45 C4 #5 C5 5 1 1 0 109.463 -1.086 0.002 0.000 0.070
H41 C4 #5 H45 5 1 5 0 107.711 -1.125 0.003 -0.001 0.115
H45 C4 #5 H41 5 1 5 0 107.711 -1.125 0.002 -0.001 0.115
C4 C5 #6 N6 1 1 34 0 112.151 5.658 0.037 0.125 0.236
N6 C5 #6 C4 34 1 1 0 112.151 5.658 0.006 0.035 0.436
C4 C5 #6 H51 1 1 5 0 111.264 0.715 0.037 0.015 0.227
H51 C5 #6 C4 5 1 1 0 111.264 0.715 0.003 0.000 0.070
C4 C5 #6 H55 1 1 5 0 110.904 0.355 0.037 0.008 0.227
H55 C5 #6 C4 5 1 1 0 110.904 0.355 0.001 0.000 0.070
N6 C5 #6 H51 34 1 5 0 106.420 0.196 0.006 0.001 0.342
H51 C5 #6 N6 5 1 34 0 106.420 0.196 0.003 0.000 -0.003
N6 C5 #6 H55 34 1 5 0 107.025 0.801 0.006 0.004 0.342
H55 C5 #6 N6 5 1 34 0 107.025 0.801 0.001 0.000 -0.003
H51 C5 #6 H55 5 1 5 0 108.862 0.026 0.003 0.000 0.115
H55 C5 #6 H51 5 1 5 0 108.862 0.026 0.001 0.000 0.115
C5 N6 #7 C7 1 34 1 0 118.252 6.001 0.006 0.017 0.202
C7 N6 #7 C5 1 34 1 0 118.252 6.001 0.092 0.282 0.202
C5 N6 #7 H61 1 34 36 0 112.207 1.001 0.006 0.002 0.160
H61 N6 #7 C5 36 34 1 0 112.207 1.001 0.027 -0.001 -0.009
C5 N6 #7 H65 1 34 36 0 115.587 4.381 0.006 0.010 0.160
H65 N6 #7 C5 36 34 1 0 115.587 4.381 -0.005 0.000 -0.009
C7 N6 #7 H61 1 34 36 0 97.870 -13.336 0.092 -0.496 0.160
H61 N6 #7 C7 36 34 1 0 97.870 -13.336 0.027 0.008 -0.009
C7 N6 #7 H65 1 34 36 0 107.891 -3.315 0.092 -0.123 0.160
H65 N6 #7 C7 36 34 1 0 107.891 -3.315 -0.005 0.000 -0.009
H61 N6 #7 H65 36 34 36 0 102.563 -5.224 0.027 -0.031 0.087
H65 N6 #7 H61 36 34 36 0 102.563 -5.224 -0.005 0.005 0.087
N6 C7 #8 C71 34 1 63 0 108.669 -2.743 0.092 -0.191 0.300
C71 C7 #8 N6 63 1 34 0 108.669 -2.743 0.008 -0.017 0.300
N6 C7 #8 C8 34 1 41 0 106.712 -5.526 0.092 -0.385 0.300
C8 C7 #8 N6 41 1 34 0 106.712 -5.526 0.053 -0.223 0.300
N6 C7 #8 H71 34 1 5 0 105.853 -0.371 0.092 -0.030 0.342
H71 C7 #8 N6 5 1 34 0 105.853 -0.371 0.000 0.000 -0.003
C71 C7 #8 C8 63 1 41 0 110.226 3.114 0.008 0.019 0.300
C8 C7 #8 C71 41 1 63 0 110.226 3.114 0.053 0.125 0.300
C71 C7 #8 H71 63 1 5 0 112.575 2.108 0.008 0.013 0.300
H71 C7 #8 C71 5 1 63 0 112.575 2.108 0.000 0.000 0.100
C8 C7 #8 H71 41 1 5 0 112.474 3.570 0.053 0.057 0.118
H71 C7 #8 C8 5 1 41 0 112.474 3.570 0.000 0.000 0.093
O1 C71 #9 C31 59 63 64 0 110.589 0.481 -0.007 -0.007 0.852
C31 C71 #9 O1 64 63 59 0 110.589 0.481 -0.002 -0.001 0.332
O1 C71 #9 C7 59 63 1 0 121.261 6.008 -0.007 -0.030 0.300
C7 C71 #9 O1 1 63 59 0 121.261 6.008 0.008 0.037 0.300
C31 C71 #9 C7 64 63 1 0 128.018 -3.360 -0.002 0.005 0.300
C7 C71 #9 C31 1 63 64 0 128.018 -3.360 0.008 -0.021 0.300
C7 C8 #10 O81 1 41 32 0 109.071 -5.618 0.053 -0.380 0.503
O81 C8 #10 C7 32 41 1 0 109.071 -5.618 0.021 -0.274 0.943
C7 C8 #10 O82 1 41 32 0 118.380 3.691 0.053 0.249 0.503
O82 C8 #10 C7 32 41 1 0 118.380 3.691 -0.013 -0.109 0.943
O81 C8 #10 O82 32 41 32 0 132.233 1.633 0.021 0.055 0.652
O82 C8 #10 O81 32 41 32 0 132.233 1.633 -0.013 -0.033 0.652
C3 O3 #13 H3 64 6 29 0 110.473 1.551 -0.009 -0.010 0.300
H3 O3 #13 C3 29 6 64 0 110.473 1.551 -0.005 -0.002 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = -1.5924
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 C31 O3 #13 65 64 64 6 1.323 0.002 0.040
N2 C3 O3 C31 #4 65 64 6 64 -1.369 0.002 0.040
C31 C3 O3 N2 #2 64 64 6 65 1.580 0.002 0.040
C3 C31 C4 C71 #9 64 64 1 63 -1.891 0.003 0.040
C3 C31 C71 C4 #5 64 64 63 1 1.360 0.002 0.040
C4 C31 C71 C3 #3 1 64 63 64 -1.555 0.002 0.040
O1 C71 C31 C7 #8 59 63 64 1 -3.299 0.012 0.050
O1 C71 C7 C31 #4 59 63 1 64 3.613 0.014 0.050
C31 C71 C7 O1 #1 64 63 1 59 -3.921 0.017 0.050
C7 C8 O81 O82 #12 1 41 32 32 -4.985 0.097 0.178
C7 C8 O82 O81 #11 1 41 32 32 5.356 0.112 0.178
O81 C8 O82 C7 #8 32 41 32 1 -6.368 0.158 0.178
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4225
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N2 #2 C3 #3 C31 59 65 64 64 0 -1.637 0.006 0.000 7.000 0.000
O1 N2 #2 C3 #3 O3 59 65 64 6 0 179.851 0.000 0.000 7.000 0.000
O1 C71 #9 C31 #4 C3 59 63 64 64 0 -1.719 0.006 0.000 7.000 0.000
O1 C71 #9 C31 #4 C4 59 63 64 1 0 176.685 0.023 0.000 7.000 0.000
O1 C71 #9 C7 #8 N6 59 63 1 34 0 -172.307 0.000 0.000 0.000 0.000
O1 C71 #9 C7 #8 C8 59 63 1 41 0 71.079 0.000 0.000 0.000 0.000
O1 C71 #9 C7 #8 H71 59 63 1 5 0 -55.388 0.000 0.000 0.000 0.000
N2 O1 #1 C71 #9 C31 65 59 63 64 0 0.840 0.002 0.000 7.000 0.000
N2 O1 #1 C71 #9 C7 65 59 63 1 0 176.980 0.019 0.000 7.000 0.000
N2 C3 #3 C31 #4 C4 65 64 64 1 0 -175.959 0.035 0.000 7.000 0.000
N2 C3 #3 C31 #4 C71 65 64 64 63 0 2.101 0.009 0.000 7.000 0.000
N2 C3 #3 O3 #13 H3 65 64 6 29 0 -171.916 0.071 0.000 3.600 0.000
C3 N2 #2 O1 #1 C71 64 65 59 63 0 0.475 0.000 0.000 7.000 0.000
C3 C31 #4 C4 #5 C5 64 64 1 1 0 149.977 0.000 0.000 0.000 0.000
C3 C31 #4 C4 #5 H41 64 64 1 5 0 -89.652 0.000 0.000 0.000 0.000
C3 C31 #4 C4 #5 H45 64 64 1 5 0 29.016 0.000 0.000 0.000 0.000
C3 C31 #4 C71 #9 C7 64 64 63 1 0 -177.531 0.013 0.000 7.000 0.000
C31 C3 #3 O3 #13 H3 64 64 6 29 0 9.861 0.106 0.000 3.600 0.000
C31 C4 #5 C5 #6 N6 64 1 1 34 0 50.770 0.017 0.000 0.000 0.300
C31 C4 #5 C5 #6 H51 64 1 1 5 0 -68.302 0.014 0.000 0.000 0.300
C31 C4 #5 C5 #6 H55 64 1 1 5 0 170.366 0.019 0.000 0.000 0.300
C31 C71 #9 C7 #8 N6 64 63 1 34 0 3.105 0.000 0.000 0.000 0.000
C31 C71 #9 C7 #8 C8 64 63 1 41 0 -113.509 0.000 0.000 0.000 0.000
C31 C71 #9 C7 #8 H71 64 63 1 5 0 120.024 0.000 0.000 0.000 0.000
C4 C31 #4 C3 #3 O3 1 64 64 6 0 2.323 0.012 0.000 7.000 0.000
C4 C31 #4 C71 #9 C7 1 64 63 1 0 0.874 0.002 0.000 7.000 0.000
C4 C5 #6 N6 #7 C7 1 1 34 1 0 -50.754 0.014 0.000 0.000 0.250
C4 C5 #6 N6 #7 H61 1 1 34 36 0 62.030 0.001 0.000 0.000 0.187
C4 C5 #6 N6 #7 H65 1 1 34 36 0 179.157 0.000 0.000 0.000 0.187
C5 C4 #5 C31 #4 C71 1 1 64 63 0 -27.803 0.000 0.000 0.000 0.000
C5 N6 #7 C7 #8 C71 1 34 1 63 0 22.726 0.171 0.000 0.000 0.250
C5 N6 #7 C7 #8 C8 1 34 1 41 0 141.573 0.178 0.000 0.000 0.250
C5 N6 #7 C7 #8 H71 1 34 1 5 0 -98.417 0.176 0.000 0.000 0.247
N6 C5 #6 C4 #5 H41 34 1 1 5 0 -69.439 0.020 0.692 -0.530 0.278
N6 C5 #6 C4 #5 H45 34 1 1 5 0 172.570 0.004 0.692 -0.530 0.278
N6 C7 #8 C8 #10 O81 34 1 41 32 0 -16.422 0.048 0.000 0.600 0.000
N6 C7 #8 C8 #10 O82 34 1 41 32 0 157.910 0.085 0.000 0.600 0.000
C7 N6 #7 C5 #6 H51 1 34 1 5 0 71.129 0.020 0.000 0.000 0.247
C7 N6 #7 C5 #6 H55 1 34 1 5 0 -172.594 0.009 0.000 0.000 0.247
C71 C31 #4 C3 #3 O3 63 64 64 6 0 -179.617 0.000 0.000 7.000 0.000
C71 C31 #4 C4 #5 H41 63 64 1 5 0 92.567 0.000 0.000 0.000 0.000
C71 C31 #4 C4 #5 H45 63 64 1 5 0 -148.764 0.000 0.000 0.000 0.000
C71 C7 #8 N6 #7 H61 63 1 34 36 0 -97.766 0.174 0.000 0.000 0.250
C71 C7 #8 N6 #7 H65 63 1 34 36 0 156.251 0.085 0.000 0.000 0.250
C71 C7 #8 C8 #10 O81 63 1 41 32 0 101.405 0.577 0.000 0.600 0.000
C71 C7 #8 C8 #10 O82 63 1 41 32 0 -84.263 0.594 0.000 0.600 0.000
C8 C7 #8 N6 #7 H61 41 1 34 36 0 21.080 0.181 0.000 0.000 0.250
C8 C7 #8 N6 #7 H65 41 1 34 36 0 -84.903 0.092 0.000 0.000 0.250
O81 C8 #10 C7 #8 H71 32 41 1 5 0 -132.071 -0.096 0.000 0.000 -0.106
O82 C8 #10 C7 #8 H71 32 41 1 5 0 42.261 -0.021 0.000 0.000 -0.106
H41 C4 #5 C5 #6 H51 5 1 1 5 0 171.488 -0.013 0.284 -1.386 0.314
H41 C4 #5 C5 #6 H55 5 1 1 5 0 50.157 -0.564 0.284 -1.386 0.314
H45 C4 #5 C5 #6 H51 5 1 1 5 0 53.498 -0.660 0.284 -1.386 0.314
H45 C4 #5 C5 #6 H55 5 1 1 5 0 -67.834 -0.980 0.284 -1.386 0.314
H51 C5 #6 N6 #7 H61 5 1 34 36 0 -176.087 0.003 0.000 0.000 0.259
H51 C5 #6 N6 #7 H65 5 1 34 36 0 -58.960 0.000 0.000 0.000 0.259
H55 C5 #6 N6 #7 H61 5 1 34 36 0 -59.809 0.000 0.000 0.000 0.259
H55 C5 #6 N6 #7 H65 5 1 34 36 0 57.318 0.001 0.000 0.000 0.259
H61 N6 #7 C7 #8 H71 36 34 1 5 0 141.090 0.188 0.000 0.000 0.259
H65 N6 #7 C7 #8 H71 36 34 1 5 0 35.107 0.095 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 0.7374
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-8.512 13.799 32.358 -18.559 -23.674 1.363
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O1 #1 3.642 -0.065 0.096 -0.160 -0.233 3.747 0.067
C4 #5 N2 #2 3.733 -0.063 0.127 -0.190 -4.883 3.914 0.070
C5 #6 O1 #1 4.105 -0.053 0.020 -0.073 -0.768 3.747 0.067
C5 #6 C3 #3 3.807 -0.051 0.157 -0.207 11.394 4.075 0.067
N6 #7 O1 #1 3.766 -0.069 0.059 -0.128 1.129 3.717 0.070
N6 #7 C3 #3 4.212 -0.064 0.042 -0.106 -24.763 4.055 0.068
N6 #7 C31 #4 2.859 2.216 3.513 -1.297 14.038 4.055 0.068
C7 #8 N2 #2 3.641 -0.050 0.174 -0.224 -15.952 3.914 0.070
C7 #8 C3 #3 3.623 0.000 0.286 -0.286 13.724 4.075 0.067
C7 #8 C4 #5 3.061 0.640 1.334 -0.694 8.361 3.938 0.068
C71 #9 C5 #6 2.802 2.842 4.333 -1.491 -1.757 4.075 0.067
C8 #10 O1 #1 3.130 0.195 0.639 -0.444 -1.355 3.776 0.066
C8 #10 N2 #2 4.349 -0.053 0.019 -0.073 -28.017 3.938 0.070
C8 #10 C3 #3 4.493 -0.053 0.020 -0.073 23.232 4.095 0.067
C8 #10 C31 #4 3.579 0.032 0.353 -0.322 -11.253 4.095 0.067
C8 #10 C4 #5 4.075 -0.065 0.047 -0.113 13.201 3.961 0.068
C8 #10 C5 #6 3.802 -0.063 0.114 -0.177 29.467 3.961 0.068
O81 #11 O1 #1 4.090 -0.048 0.012 -0.061 1.379 3.559 0.076
O81 #11 C31 #4 3.923 -0.064 0.071 -0.136 13.615 3.955 0.064
O81 #11 C4 #5 4.013 -0.062 0.034 -0.096 -13.314 3.795 0.069
O81 #11 C5 #6 3.720 -0.068 0.089 -0.157 -39.875 3.795 0.069
O81 #11 N6 #7 2.482 4.697 6.815 -2.118 80.193 3.767 0.072
O81 #11 C71 #9 3.206 0.303 0.806 -0.503 2.754 3.955 0.064
O82 #12 O1 #1 3.290 -0.050 0.204 -0.253 1.709 3.559 0.076
O82 #12 C31 #4 4.403 -0.048 0.016 -0.064 12.148 3.955 0.064
O82 #12 N6 #7 3.653 -0.070 0.106 -0.176 54.834 3.767 0.072
O82 #12 C71 #9 3.154 0.404 0.963 -0.559 2.798 3.955 0.064
O3 #13 O1 #1 3.428 -0.074 0.109 -0.183 0.700 3.526 0.076
O3 #13 C4 #5 3.302 0.028 0.351 -0.322 -6.885 3.771 0.068
O3 #13 C71 #9 3.485 0.007 0.284 -0.277 1.443 3.936 0.063
H41 #14 C3 #3 3.173 0.059 0.216 -0.157 0.000 3.793 0.025
H41 #14 N6 #7 2.844 0.184 0.441 -0.257 0.000 3.563 0.030
H41 #14 C7 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #14 C71 #9 3.019 0.159 0.375 -0.216 0.000 3.793 0.025
H45 #15 C3 #3 2.907 0.285 0.560 -0.276 0.000 3.793 0.025
H45 #15 N6 #7 3.447 -0.029 0.045 -0.074 0.000 3.563 0.030
H45 #15 C71 #9 3.341 0.006 0.118 -0.112 0.000 3.793 0.025
H45 #15 O3 #13 3.139 -0.030 0.073 -0.103 0.000 3.325 0.035
H51 #16 C3 #3 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025
H51 #16 C31 #4 2.806 0.455 0.801 -0.345 0.000 3.793 0.025
H51 #16 C7 #8 2.921 0.129 0.346 -0.218 0.000 3.599 0.028
H51 #16 C71 #9 3.050 0.134 0.336 -0.202 0.000 3.793 0.025
H51 #16 H41 #14 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H51 #16 H45 #15 2.486 0.051 0.188 -0.137 0.000 2.970 0.022
H55 #17 C31 #4 3.420 -0.007 0.089 -0.096 0.000 3.793 0.025
H55 #17 C7 #8 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028
H55 #17 C71 #9 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025
H55 #17 H41 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H55 #17 H45 #15 2.570 0.017 0.128 -0.111 0.000 2.970 0.022
H61 #18 C31 #4 3.203 -0.026 0.067 -0.093 -8.313 3.403 0.031
H61 #18 C4 #5 2.789 0.049 0.238 -0.188 7.146 3.276 0.033
H61 #18 C71 #9 2.872 0.060 0.248 -0.189 -1.534 3.403 0.031
H61 #18 C8 #10 2.260 1.453 2.205 -0.751 43.955 3.299 0.033
H61 #18 O81 #11 1.721 0.771 1.181 -0.410 -75.957 2.494 0.019
H61 #18 H41 #14 2.697 -0.020 0.033 -0.053 0.000 2.792 0.021
H61 #18 H55 #17 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H65 #19 C4 #5 3.441 -0.030 0.017 -0.048 5.810 3.276 0.033
H65 #19 C71 #9 3.314 -0.031 0.044 -0.074 -1.333 3.403 0.031
H65 #19 C8 #10 2.897 0.011 0.164 -0.153 34.459 3.299 0.033
H65 #19 H51 #16 2.442 0.010 0.111 -0.101 0.000 2.792 0.021
H65 #19 H55 #17 2.441 0.010 0.111 -0.101 0.000 2.792 0.021
H71 #20 O1 #1 2.792 0.054 0.260 -0.206 0.000 3.280 0.036
H71 #20 C31 #4 3.290 0.018 0.142 -0.124 0.000 3.793 0.025
H71 #20 C4 #5 3.822 -0.025 0.013 -0.038 0.000 3.599 0.028
H71 #20 C5 #6 3.138 0.015 0.152 -0.137 0.000 3.599 0.028
H71 #20 O81 #11 3.145 -0.026 0.082 -0.108 0.000 3.368 0.034
H71 #20 O82 #12 2.686 0.216 0.515 -0.299 0.000 3.368 0.034
H71 #20 H51 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H71 #20 H61 #18 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021
H71 #20 H65 #19 2.271 0.093 0.255 -0.162 0.000 2.792 0.021
H3 #21 C31 #4 2.576 0.432 0.812 -0.380 -7.725 3.403 0.031
H3 #21 C4 #5 2.954 -0.010 0.120 -0.130 9.004 3.276 0.033
H3 #21 H45 #15 2.586 -0.014 0.055 -0.070 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A 981051409
New Structure Name/Conformational Index: DECKUR
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C C2 #2 C=C C3 #3 C=C C4 #4 C=ON
N5 #5 NC=O C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C9_ #10 CR C11 #11 C=ON O12 #12 O=CN
N13 #13 NC=O O17 #14 O=CN C18 #15 CR H2 #16 HC
H61 #17 HC H62 #18 HC H71 #19 HC H72 #20 HC
H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC
H92_ #25 HC H131 #26 HNCO H132 #27 HNCO H181 #28 HC
H182 #29 HC H183 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 C2 #2 2 C3 #3 2 C4 #4 3
N5 #5 10 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C9_ #10 1 C11 #11 3 O12 #12 7
N13 #13 10 O17 #14 7 C18 #15 1 H2 #16 5
H61 #17 5 H62 #18 5 H71 #19 5 H72 #20 5
H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5
H92_ #25 5 H131 #26 28 H132 #27 28 H181 #28 5
H182 #29 5 H183 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C9_ #10 0.000 C11 #11 0.000 O12 #12 0.000
N13 #13 0.000 O17 #14 0.000 C18 #15 0.000 H2 #16 0.000
H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000
H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000
H92_ #25 0.000 H131 #26 0.000 H132 #27 0.000 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.838 C2 #2 -0.050 C3 #3 0.029 C4 #4 0.616
N5 #5 -0.660 C6 #6 0.300 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C9_ #10 0.669 C11 #11 0.616 O12 #12 -0.570
N13 #13 -0.800 O17 #14 -0.570 C18 #15 0.369 H2 #16 0.150
H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000
H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000
H92_ #25 0.000 H131 #26 0.370 H132 #27 0.370 H181 #28 0.000
H182 #29 0.000 H183 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -59.58235
Bond Stretching 1.88235
Angle Bending 6.55856
Out-of-Plane Bending -0.88747
Stretch-Bend 0.41504
Bond Torsion
Rotatable Bonds 1.64888
Ring Bonds -3.61206
Total Torsion -1.96318
Nonbonded
vdW Repulsion 61.49340
vdW Attraction -33.98924
Net vdW 27.50416
Electrostatic -93.09180
RMS gradient = 3.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 40 2 0 1.381 1.370 0.011 0.055 6.110
N1 #1 C9_ #10 40 1 0 1.456 1.446 0.010 0.035 4.922
N1 #1 C18 #15 40 1 0 1.460 1.446 0.014 0.063 4.922
C2 #2 C3 #3 2 2 0 1.339 1.333 0.006 0.021 9.505
C2 #2 H2 #16 2 5 0 1.089 1.083 0.006 0.013 5.170
C3 #3 C4 #4 2 3 1 1.487 1.468 0.019 0.115 4.565
C3 #3 C11 #11 2 3 1 1.488 1.468 0.020 0.127 4.565
C4 #4 N5 #5 3 10 0 1.391 1.369 0.022 0.197 5.829
C4 #4 O17 #14 3 7 0 1.234 1.222 0.012 0.124 12.950
N5 #5 C6 #6 10 1 0 1.456 1.436 0.020 0.135 4.664
N5 #5 C9_ #10 10 1 0 1.454 1.436 0.018 0.103 4.664
C6 #6 C7 #7 1 1 0 1.530 1.508 0.022 0.143 4.258
C6 #6 H61 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #6 H62 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #7 C8 #8 1 1 0 1.533 1.508 0.025 0.181 4.258
C7 #7 H71 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #7 H72 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C8 #8 C9 #9 1 1 0 1.534 1.508 0.026 0.201 4.258
C8 #8 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #8 H82 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 C9_ #10 1 1 0 1.536 1.508 0.028 0.233 4.258
C9 #9 H91 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C9 #9 H92 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C9_ #10 H92_ #25 1 5 0 1.098 1.093 0.005 0.009 4.766
C11 #11 O12 #12 3 7 0 1.228 1.222 0.006 0.028 12.950
C11 #11 N13 #13 3 10 0 1.359 1.369 -0.010 0.041 5.829
N13 #13 H131 #26 10 28 0 1.009 1.015 -0.006 0.016 6.663
N13 #13 H132 #27 10 28 0 1.019 1.015 0.004 0.006 6.663
C18 #15 H181 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C18 #15 H182 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C18 #15 H183 #30 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.8823
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9_ 2 40 1 0 120.173 118.873 1.300 0.037 0.998
C2 N1 #1 C18 2 40 1 0 121.329 118.873 2.456 0.130 0.998
C9_ N1 #1 C18 1 40 1 0 116.656 113.703 2.953 0.199 1.064
N1 C2 #2 C3 40 2 2 0 124.546 126.830 -2.284 0.090 0.773
N1 C2 #2 H2 40 2 5 0 114.398 112.322 2.076 0.053 0.568
C3 C2 #2 H2 2 2 5 0 121.054 121.004 0.050 0.000 0.535
C2 C3 #3 C4 2 2 3 1 116.778 111.297 5.481 0.345 0.545
C2 C3 #3 C11 2 2 3 1 118.375 111.297 7.078 0.569 0.545
C4 C3 #3 C11 3 2 3 2 124.838 120.370 4.468 0.362 0.853
C3 C4 #4 N5 2 3 10 1 117.736 111.721 6.015 0.792 1.042
C3 C4 #4 O17 2 3 7 1 119.961 122.623 -2.662 0.148 0.936
N5 C4 #4 O17 10 3 7 0 122.292 127.152 -4.860 0.486 0.907
C4 N5 #5 C6 3 10 1 0 117.994 119.600 -1.606 0.047 0.821
C4 N5 #5 C9_ 3 10 1 0 121.832 119.600 2.232 0.088 0.821
C6 N5 #5 C9_ 1 10 1 0 113.688 117.909 -4.221 0.449 1.117
N5 C6 #6 C7 10 1 1 0 109.836 109.960 -0.124 0.000 1.050
N5 C6 #6 H61 10 1 5 0 110.898 107.646 3.252 0.168 0.740
N5 C6 #6 H62 10 1 5 0 108.017 107.646 0.371 0.002 0.740
C7 C6 #6 H61 1 1 5 0 110.161 110.549 -0.388 0.002 0.636
C7 C6 #6 H62 1 1 5 0 110.515 110.549 -0.034 0.000 0.636
H61 C6 #6 H62 5 1 5 0 107.365 108.836 -1.471 0.025 0.516
C6 C7 #7 C8 1 1 1 0 111.192 109.608 1.584 0.046 0.851
C6 C7 #7 H71 1 1 5 0 109.518 110.549 -1.031 0.015 0.636
C6 C7 #7 H72 1 1 5 0 109.993 110.549 -0.556 0.004 0.636
C8 C7 #7 H71 1 1 5 0 108.897 110.549 -1.652 0.039 0.636
C8 C7 #7 H72 1 1 5 0 109.922 110.549 -0.627 0.006 0.636
H71 C7 #7 H72 5 1 5 0 107.227 108.836 -1.609 0.030 0.516
C7 C8 #8 C9 1 1 1 0 111.851 109.608 2.243 0.092 0.851
C7 C8 #8 H81 1 1 5 0 109.848 110.549 -0.701 0.007 0.636
C7 C8 #8 H82 1 1 5 0 109.104 110.549 -1.445 0.029 0.636
C9 C8 #8 H81 1 1 5 0 109.835 110.549 -0.714 0.007 0.636
C9 C8 #8 H82 1 1 5 0 109.092 110.549 -1.457 0.030 0.636
H81 C8 #8 H82 5 1 5 0 106.982 108.836 -1.854 0.039 0.516
C8 C9 #9 C9_ 1 1 1 0 110.426 109.608 0.818 0.012 0.851
C8 C9 #9 H91 1 1 5 0 109.039 110.549 -1.510 0.032 0.636
C8 C9 #9 H92 1 1 5 0 109.405 110.549 -1.144 0.018 0.636
C9_ C9 #9 H91 1 1 5 0 110.393 110.549 -0.156 0.000 0.636
C9_ C9 #9 H92 1 1 5 0 110.715 110.549 0.166 0.000 0.636
H91 C9 #9 H92 5 1 5 0 106.778 108.836 -2.058 0.049 0.516
N1 C9_ #10 N5 40 1 10 0 110.195 108.536 1.659 0.075 1.264
N1 C9_ #10 C9 40 1 1 0 112.012 108.678 3.334 0.269 1.130
N1 C9_ #10 H92_ 40 1 5 0 108.798 109.870 -1.072 0.018 0.719
N5 C9_ #10 C9 10 1 1 0 109.424 109.960 -0.536 0.007 1.050
N5 C9_ #10 H92_ 10 1 5 0 106.679 107.646 -0.967 0.015 0.740
C9 C9_ #10 H92_ 1 1 5 0 109.586 110.549 -0.963 0.013 0.636
C3 C11 #11 O12 2 3 7 1 123.195 122.623 0.572 0.007 0.936
C3 C11 #11 N13 2 3 10 1 116.459 111.721 4.738 0.496 1.042
O12 C11 #11 N13 7 3 10 0 120.346 127.152 -6.806 0.965 0.907
C11 N13 #13 H131 3 10 28 0 119.189 120.277 -1.088 0.015 0.575
C11 N13 #13 H132 3 10 28 0 121.281 120.277 1.004 0.013 0.575
H131 N13 #13 H132 28 10 28 0 119.529 115.630 3.899 0.141 0.435
N1 C18 #15 H181 40 1 5 0 111.349 109.870 1.479 0.034 0.719
N1 C18 #15 H182 40 1 5 0 110.371 109.870 0.501 0.004 0.719
N1 C18 #15 H183 40 1 5 0 110.716 109.870 0.846 0.011 0.719
H181 C18 #15 H182 5 1 5 0 108.485 108.836 -0.351 0.001 0.516
H181 C18 #15 H183 5 1 5 0 107.342 108.836 -1.494 0.025 0.516
H182 C18 #15 H183 5 1 5 0 108.468 108.836 -0.368 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 6.5586
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9_ 2 40 1 0 120.173 1.300 0.011 0.011 0.300
C9_ N1 #1 C2 1 40 2 0 120.173 1.300 0.010 0.010 0.300
C2 N1 #1 C18 2 40 1 0 121.329 2.456 0.011 0.021 0.300
C18 N1 #1 C2 1 40 2 0 121.329 2.456 0.014 0.025 0.300
C9_ N1 #1 C18 1 40 1 0 116.656 2.953 0.010 0.022 0.300
C18 N1 #1 C9_ 1 40 1 0 116.656 2.953 0.014 0.030 0.300
N1 C2 #2 C3 40 2 2 0 124.546 -2.284 0.011 -0.025 0.390
C3 C2 #2 N1 2 2 40 0 124.546 -2.284 0.006 -0.009 0.289
N1 C2 #2 H2 40 2 5 0 114.398 2.076 0.011 0.027 0.463
H2 C2 #2 N1 5 2 40 0 114.398 2.076 0.006 0.002 0.070
C3 C2 #2 H2 2 2 5 0 121.054 0.050 0.006 0.000 0.207
H2 C2 #2 C3 5 2 2 0 121.054 0.050 0.006 0.000 0.157
C2 C3 #3 C4 2 2 3 2 116.778 5.481 0.006 0.012 0.155
C4 C3 #3 C2 3 2 2 2 116.778 5.481 0.019 0.029 0.112
C2 C3 #3 C11 2 2 3 2 118.375 7.078 0.006 0.015 0.155
C11 C3 #3 C2 3 2 2 2 118.375 7.078 0.020 0.040 0.112
C4 C3 #3 C11 3 2 3 3 124.838 4.468 0.019 0.064 0.300
C11 C3 #3 C4 3 2 3 3 124.838 4.468 0.020 0.068 0.300
C3 C4 #4 N5 2 3 10 1 117.736 6.015 0.019 0.086 0.298
N5 C4 #4 C3 10 3 2 1 117.736 6.015 0.022 0.201 0.600
C3 C4 #4 O17 2 3 7 1 119.961 -2.662 0.019 -0.027 0.214
O17 C4 #4 C3 7 3 2 1 119.961 -2.662 0.012 -0.062 0.794
N5 C4 #4 O17 10 3 7 0 122.292 -4.860 0.022 -0.096 0.353
O17 C4 #4 N5 7 3 10 0 122.292 -4.860 0.012 -0.110 0.771
C4 N5 #5 C6 3 10 1 0 117.994 -1.606 0.022 -0.030 0.340
C6 N5 #5 C4 1 10 3 0 117.994 -1.606 0.020 0.002 -0.021
C4 N5 #5 C9_ 3 10 1 0 121.832 2.232 0.022 0.042 0.340
C9_ N5 #5 C4 1 10 3 0 121.832 2.232 0.018 -0.002 -0.021
C6 N5 #5 C9_ 1 10 1 0 113.688 -4.221 0.020 -0.014 0.063
C9_ N5 #5 C6 1 10 1 0 113.688 -4.221 0.018 -0.012 0.063
N5 C6 #6 C7 10 1 1 0 109.836 -0.124 0.020 -0.002 0.338
C7 C6 #6 N5 1 1 10 0 109.836 -0.124 0.022 -0.001 0.187
N5 C6 #6 H61 10 1 5 0 110.898 3.252 0.020 0.044 0.261
H61 C6 #6 N5 5 1 10 0 110.898 3.252 0.002 0.001 0.043
N5 C6 #6 H62 10 1 5 0 108.017 0.371 0.020 0.005 0.261
H62 C6 #6 N5 5 1 10 0 108.017 0.371 0.003 0.000 0.043
C7 C6 #6 H61 1 1 5 0 110.161 -0.388 0.022 -0.005 0.227
H61 C6 #6 C7 5 1 1 0 110.161 -0.388 0.002 0.000 0.070
C7 C6 #6 H62 1 1 5 0 110.515 -0.034 0.022 0.000 0.227
H62 C6 #6 C7 5 1 1 0 110.515 -0.034 0.003 0.000 0.070
H61 C6 #6 H62 5 1 5 0 107.365 -1.471 0.002 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.365 -1.471 0.003 -0.001 0.115
C6 C7 #7 C8 1 1 1 0 111.192 1.584 0.022 0.018 0.206
C8 C7 #7 C6 1 1 1 0 111.192 1.584 0.025 0.020 0.206
C6 C7 #7 H71 1 1 5 0 109.518 -1.031 0.022 -0.013 0.227
H71 C7 #7 C6 5 1 1 0 109.518 -1.031 0.004 -0.001 0.070
C6 C7 #7 H72 1 1 5 0 109.993 -0.556 0.022 -0.007 0.227
H72 C7 #7 C6 5 1 1 0 109.993 -0.556 0.002 0.000 0.070
C8 C7 #7 H71 1 1 5 0 108.897 -1.652 0.025 -0.023 0.227
H71 C7 #7 C8 5 1 1 0 108.897 -1.652 0.004 -0.001 0.070
C8 C7 #7 H72 1 1 5 0 109.922 -0.627 0.025 -0.009 0.227
H72 C7 #7 C8 5 1 1 0 109.922 -0.627 0.002 0.000 0.070
H71 C7 #7 H72 5 1 5 0 107.227 -1.609 0.004 -0.002 0.115
H72 C7 #7 H71 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115
C7 C8 #8 C9 1 1 1 0 111.851 2.243 0.025 0.029 0.206
C9 C8 #8 C7 1 1 1 0 111.851 2.243 0.026 0.031 0.206
C7 C8 #8 H81 1 1 5 0 109.848 -0.701 0.025 -0.010 0.227
H81 C8 #8 C7 5 1 1 0 109.848 -0.701 0.003 0.000 0.070
C7 C8 #8 H82 1 1 5 0 109.104 -1.445 0.025 -0.021 0.227
H82 C8 #8 C7 5 1 1 0 109.104 -1.445 0.004 -0.001 0.070
C9 C8 #8 H81 1 1 5 0 109.835 -0.714 0.026 -0.011 0.227
H81 C8 #8 C9 5 1 1 0 109.835 -0.714 0.003 0.000 0.070
C9 C8 #8 H82 1 1 5 0 109.092 -1.457 0.026 -0.022 0.227
H82 C8 #8 C9 5 1 1 0 109.092 -1.457 0.004 -0.001 0.070
H81 C8 #8 H82 5 1 5 0 106.982 -1.854 0.003 -0.001 0.115
H82 C8 #8 H81 5 1 5 0 106.982 -1.854 0.004 -0.002 0.115
C8 C9 #9 C9_ 1 1 1 0 110.426 0.818 0.026 0.011 0.206
C9_ C9 #9 C8 1 1 1 0 110.426 0.818 0.028 0.012 0.206
C8 C9 #9 H91 1 1 5 0 109.039 -1.510 0.026 -0.023 0.227
H91 C9 #9 C8 5 1 1 0 109.039 -1.510 0.005 -0.001 0.070
C8 C9 #9 H92 1 1 5 0 109.405 -1.144 0.026 -0.017 0.227
H92 C9 #9 C8 5 1 1 0 109.405 -1.144 0.003 -0.001 0.070
C9_ C9 #9 H91 1 1 5 0 110.393 -0.156 0.028 -0.003 0.227
H91 C9 #9 C9_ 5 1 1 0 110.393 -0.156 0.005 0.000 0.070
C9_ C9 #9 H92 1 1 5 0 110.715 0.166 0.028 0.003 0.227
H92 C9 #9 C9_ 5 1 1 0 110.715 0.166 0.003 0.000 0.070
H91 C9 #9 H92 5 1 5 0 106.778 -2.058 0.005 -0.003 0.115
H92 C9 #9 H91 5 1 5 0 106.778 -2.058 0.003 -0.002 0.115
N1 C9_ #10 N5 40 1 10 0 110.195 1.659 0.010 0.012 0.300
N5 C9_ #10 N1 10 1 40 0 110.195 1.659 0.018 0.022 0.300
N1 C9_ #10 C9 40 1 1 0 112.012 3.334 0.010 0.025 0.300
C9 C9_ #10 N1 1 1 40 0 112.012 3.334 0.028 0.071 0.300
N1 C9_ #10 H92_ 40 1 5 0 108.798 -1.072 0.010 -0.009 0.335
H92_ C9_ #10 N1 5 1 40 0 108.798 -1.072 0.005 0.000 0.023
N5 C9_ #10 C9 10 1 1 0 109.424 -0.536 0.018 -0.008 0.338
C9 C9_ #10 N5 1 1 10 0 109.424 -0.536 0.028 -0.007 0.187
N5 C9_ #10 H92_ 10 1 5 0 106.679 -0.967 0.018 -0.011 0.261
H92_ C9_ #10 N5 5 1 10 0 106.679 -0.967 0.005 -0.001 0.043
C9 C9_ #10 H92_ 1 1 5 0 109.586 -0.963 0.028 -0.016 0.227
H92_ C9_ #10 C9 5 1 1 0 109.586 -0.963 0.005 -0.001 0.070
C3 C11 #11 O12 2 3 7 1 123.195 0.572 0.020 0.006 0.214
O12 C11 #11 C3 7 3 2 1 123.195 0.572 0.006 0.006 0.794
C3 C11 #11 N13 2 3 10 1 116.459 4.738 0.020 0.071 0.298
N13 C11 #11 C3 10 3 2 1 116.459 4.738 -0.010 -0.069 0.600
O12 C11 #11 N13 7 3 10 0 120.346 -6.806 0.006 -0.073 0.771
N13 C11 #11 O12 10 3 7 0 120.346 -6.806 -0.010 0.059 0.353
C11 N13 #13 H131 3 10 28 0 119.189 -1.088 -0.010 0.004 0.137
H131 N13 #13 C11 28 10 3 0 119.189 -1.088 -0.006 0.001 0.066
C11 N13 #13 H132 3 10 28 0 121.281 1.004 -0.010 -0.003 0.137
H132 N13 #13 C11 28 10 3 0 121.281 1.004 0.004 0.001 0.066
H131 N13 #13 H132 28 10 28 0 119.529 3.899 -0.006 -0.005 0.081
H132 N13 #13 H131 28 10 28 0 119.529 3.899 0.004 0.003 0.081
N1 C18 #15 H181 40 1 5 0 111.349 1.479 0.014 0.017 0.335
H181 C18 #15 N1 5 1 40 0 111.349 1.479 0.002 0.000 0.023
N1 C18 #15 H182 40 1 5 0 110.371 0.501 0.014 0.006 0.335
H182 C18 #15 N1 5 1 40 0 110.371 0.501 0.002 0.000 0.023
N1 C18 #15 H183 40 1 5 0 110.716 0.846 0.014 0.010 0.335
H183 C18 #15 N1 5 1 40 0 110.716 0.846 0.003 0.000 0.023
H181 C18 #15 H182 5 1 5 0 108.485 -0.351 0.002 0.000 0.115
H182 C18 #15 H181 5 1 5 0 108.485 -0.351 0.002 0.000 0.115
H181 C18 #15 H183 5 1 5 0 107.342 -1.494 0.002 -0.001 0.115
H183 C18 #15 H181 5 1 5 0 107.342 -1.494 0.003 -0.001 0.115
H182 C18 #15 H183 5 1 5 0 108.468 -0.368 0.002 0.000 0.115
H183 C18 #15 H182 5 1 5 0 108.468 -0.368 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4150
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C9_ C18 #15 2 40 1 1 13.594 -0.020 -0.005
C2 N1 C18 C9_ #10 2 40 1 1 -13.762 -0.021 -0.005
C9_ N1 C18 C2 #2 1 40 1 2 13.142 -0.019 -0.005
N1 C2 C3 H2 #16 40 2 2 5 0.410 0.000 0.012
N1 C2 H2 C3 #3 40 2 5 2 -0.371 0.000 0.012
C3 C2 H2 N1 #1 2 2 5 40 0.394 0.000 0.012
C2 C3 C4 C11 #11 2 2 3 3 0.916 0.000 0.020
C2 C3 C11 C4 #4 2 2 3 3 -0.930 0.000 0.020
C4 C3 C11 C2 #2 3 2 3 2 0.997 0.000 0.020
C3 C4 N5 O17 #14 2 3 10 7 1.017 0.003 0.116
C3 C4 O17 N5 #5 2 3 7 10 -1.038 0.003 0.116
N5 C4 O17 C3 #3 10 3 7 2 1.064 0.003 0.116
C4 N5 C6 C9_ #10 3 10 1 1 25.182 -0.278 -0.020
C4 N5 C9_ C6 #6 3 10 1 1 -26.246 -0.302 -0.020
C6 N5 C9_ C4 #4 1 10 1 3 24.222 -0.257 -0.020
C3 C11 O12 N13 #13 2 3 7 10 0.206 0.000 0.116
C3 C11 N13 O12 #12 2 3 10 7 -0.192 0.000 0.116
O12 C11 N13 C3 #3 7 3 10 2 0.200 0.000 0.116
C11 N13 H131 H132 #27 3 10 28 28 -0.266 0.000 -0.019
C11 N13 H132 H131 #26 3 10 28 28 0.272 0.000 -0.019
H131 N13 H132 C11 #11 28 10 28 3 -0.267 0.000 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8875
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 40 2 2 3 0 -1.719 0.011 0.000 12.000 0.000
N1 C2 #2 C3 #3 C11 40 2 2 3 0 179.322 0.002 0.000 12.000 0.000
N1 C9_ #10 N5 #5 C4 40 1 10 3 0 -34.273 0.389 0.000 0.000 1.000
N1 C9_ #10 N5 #5 C6 40 1 10 1 0 174.603 0.006 0.000 0.000 0.300
N1 C9_ #10 C9 #9 C8 40 1 1 1 0 178.043 0.001 0.000 0.000 0.300
N1 C9_ #10 C9 #9 H91 40 1 1 5 0 57.390 0.001 0.000 0.000 0.300
N1 C9_ #10 C9 #9 H92 40 1 1 5 0 -60.634 0.000 0.000 0.000 0.300
C2 N1 #1 C9_ #10 N5 2 40 1 10 0 29.925 0.125 0.000 0.000 0.250
C2 N1 #1 C9_ #10 C9 2 40 1 1 0 -92.140 0.139 0.000 0.000 0.250
C2 N1 #1 C9_ #10 H92_ 2 40 1 5 0 146.556 0.147 0.000 0.000 0.250
C2 N1 #1 C18 #15 H181 2 40 1 5 0 -163.298 0.045 0.000 0.000 0.250
C2 N1 #1 C18 #15 H182 2 40 1 5 0 76.154 0.042 0.000 0.000 0.250
C2 N1 #1 C18 #15 H183 2 40 1 5 0 -43.958 0.042 0.000 0.000 0.250
C2 C3 #3 C4 #4 N5 2 2 3 10 1 -1.810 0.476 0.095 1.583 0.380
C2 C3 #3 C4 #4 O17 2 2 3 7 1 179.363 0.000 0.362 1.978 0.000
C2 C3 #3 C11 #11 O12 2 2 3 7 1 -1.583 0.363 0.362 1.978 0.000
C2 C3 #3 C11 #11 N13 2 2 3 10 1 178.647 0.001 0.095 1.583 0.380
C3 C2 #2 N1 #1 C9_ 2 2 40 1 0 -13.868 0.213 0.000 3.700 0.000
C3 C2 #2 N1 #1 C18 2 2 40 1 0 -177.897 0.005 0.000 3.700 0.000
C3 C4 #4 N5 #5 C6 2 3 10 1 2 171.413 0.134 0.000 6.000 0.000
C3 C4 #4 N5 #5 C9_ 2 3 10 1 2 21.467 0.804 0.000 6.000 0.000
C3 C11 #11 N13 #13 H131 2 3 10 28 2 -179.816 0.000 -0.287 7.142 0.120
C3 C11 #11 N13 #13 H132 2 3 10 28 2 -0.128 -0.167 -0.287 7.142 0.120
C4 C3 #3 C2 #2 H2 3 2 2 5 0 177.803 0.018 0.000 12.000 0.000
C4 C3 #3 C11 #11 O12 3 2 3 7 1 179.550 0.000 0.000 2.500 0.000
C4 C3 #3 C11 #11 N13 3 2 3 10 1 -0.220 0.000 0.000 2.500 0.000
C4 N5 #5 C6 #6 C7 3 10 1 1 0 -91.520 0.705 -1.027 0.694 0.948
C4 N5 #5 C6 #6 H61 3 10 1 5 0 30.482 -1.593 -2.099 1.363 0.021
C4 N5 #5 C6 #6 H62 3 10 1 5 0 147.877 0.236 -2.099 1.363 0.021
C4 N5 #5 C9_ #10 C9 3 10 1 1 0 89.311 0.631 -1.027 0.694 0.948
C4 N5 #5 C9_ #10 H92_ 3 10 1 5 0 -152.218 0.184 -2.099 1.363 0.021
N5 C4 #4 C3 #3 C11 10 3 2 3 1 177.074 0.007 0.000 2.500 0.000
N5 C6 #6 C7 #7 C8 10 1 1 1 0 -53.629 0.008 0.000 0.000 0.300
N5 C6 #6 C7 #7 H71 10 1 1 5 0 66.767 0.013 0.000 0.000 0.427
N5 C6 #6 C7 #7 H72 10 1 1 5 0 -175.631 0.006 0.000 0.000 0.427
N5 C9_ #10 N1 #1 C18 10 1 40 1 0 -165.322 0.035 0.000 0.000 0.250
N5 C9_ #10 C9 #9 C8 10 1 1 1 0 55.537 0.004 0.000 0.000 0.300
N5 C9_ #10 C9 #9 H91 10 1 1 5 0 -65.115 0.008 0.000 0.000 0.427
N5 C9_ #10 C9 #9 H92 10 1 1 5 0 176.861 0.003 0.000 0.000 0.427
C6 N5 #5 C4 #4 O17 1 10 3 7 0 -9.790 -0.272 -0.319 6.294 -0.147
C6 N5 #5 C9_ #10 C9 1 10 1 1 0 -61.814 0.001 0.000 0.000 0.300
C6 N5 #5 C9_ #10 H92_ 1 10 1 5 0 56.658 0.006 0.000 0.000 0.779
C6 C7 #7 C8 #8 C9 1 1 1 1 0 50.788 0.512 0.103 0.681 0.332
C6 C7 #7 C8 #8 H81 1 1 1 5 0 173.025 0.002 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H82 1 1 1 5 0 -69.998 -0.110 0.639 -0.630 0.264
C7 C6 #6 N5 #5 C9_ 1 1 10 1 0 60.793 0.000 0.000 0.000 0.300
C7 C8 #8 C9 #9 C9_ 1 1 1 1 0 -51.578 0.517 0.103 0.681 0.332
C7 C8 #8 C9 #9 H91 1 1 1 5 0 69.880 -0.109 0.639 -0.630 0.264
C7 C8 #8 C9 #9 H92 1 1 1 5 0 -173.676 0.001 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H61 1 1 1 5 0 -176.068 0.001 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H62 1 1 1 5 0 65.452 -0.064 0.639 -0.630 0.264
C8 C9 #9 C9_ #10 H92_ 1 1 1 5 0 -61.109 -0.009 0.639 -0.630 0.264
C9 C8 #8 C7 #7 H71 1 1 1 5 0 -69.974 -0.110 0.639 -0.630 0.264
C9 C8 #8 C7 #7 H72 1 1 1 5 0 172.831 0.002 0.639 -0.630 0.264
C9 C9_ #10 N1 #1 C18 1 1 40 1 0 72.612 0.026 0.000 0.000 0.250
C9_ N1 #1 C2 #2 H2 1 40 2 5 0 166.582 0.199 0.000 3.700 0.000
C9_ N1 #1 C18 #15 H181 1 40 1 5 0 32.139 0.111 0.000 0.000 0.250
C9_ N1 #1 C18 #15 H182 1 40 1 5 0 -88.410 0.115 0.000 0.000 0.250
C9_ N1 #1 C18 #15 H183 1 40 1 5 0 151.478 0.115 0.000 0.000 0.250
C9_ N5 #5 C4 #4 O17 1 10 3 7 0 -159.735 0.708 -0.319 6.294 -0.147
C9_ N5 #5 C6 #6 H61 1 10 1 5 0 -177.206 0.004 0.000 0.000 0.779
C9_ N5 #5 C6 #6 H62 1 10 1 5 0 -59.811 0.000 0.000 0.000 0.779
C9_ C9 #9 C8 #8 H81 1 1 1 5 0 -173.821 0.001 0.639 -0.630 0.264
C9_ C9 #9 C8 #8 H82 1 1 1 5 0 69.216 -0.103 0.639 -0.630 0.264
C11 C3 #3 C2 #2 H2 3 2 2 5 0 -1.156 0.005 0.000 12.000 0.000
C11 C3 #3 C4 #4 O17 3 2 3 7 1 -1.753 0.002 0.000 2.500 0.000
O12 C11 #11 N13 #13 H131 7 3 10 28 0 0.407 0.981 1.435 4.975 -0.454
O12 C11 #11 N13 #13 H132 7 3 10 28 0 -179.905 0.000 1.435 4.975 -0.454
C18 N1 #1 C2 #2 H2 1 40 2 5 0 2.553 0.007 0.000 3.700 0.000
C18 N1 #1 C9_ #10 H92_ 1 40 1 5 0 -48.692 0.021 0.000 0.000 0.250
H61 C6 #6 C7 #7 H71 5 1 1 5 0 -55.673 -0.719 0.284 -1.386 0.314
H61 C6 #6 C7 #7 H72 5 1 1 5 0 61.930 -0.870 0.284 -1.386 0.314
H62 C6 #6 C7 #7 H71 5 1 1 5 0 -174.152 -0.006 0.284 -1.386 0.314
H62 C6 #6 C7 #7 H72 5 1 1 5 0 -56.549 -0.742 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H81 5 1 1 5 0 52.263 -0.625 0.284 -1.386 0.314
H71 C7 #7 C8 #8 H82 5 1 1 5 0 169.240 -0.022 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H81 5 1 1 5 0 -64.932 -0.930 0.284 -1.386 0.314
H72 C7 #7 C8 #8 H82 5 1 1 5 0 52.045 -0.619 0.284 -1.386 0.314
H81 C8 #8 C9 #9 H91 5 1 1 5 0 -52.363 -0.628 0.284 -1.386 0.314
H81 C8 #8 C9 #9 H92 5 1 1 5 0 64.081 -0.914 0.284 -1.386 0.314
H82 C8 #8 C9 #9 H91 5 1 1 5 0 -169.326 -0.021 0.284 -1.386 0.314
H82 C8 #8 C9 #9 H92 5 1 1 5 0 -52.882 -0.643 0.284 -1.386 0.314
H91 C9 #9 C9_ #10 H92_ 5 1 1 5 0 178.238 -0.001 0.284 -1.386 0.314
H92 C9 #9 C9_ #10 H92_ 5 1 1 5 0 60.214 -0.831 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.9632
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-63.939 27.504 61.493 -33.989 -93.092 1.649
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.799 2.087 3.354 -1.267 -45.114 3.938 0.070
N5 #5 C2 #2 2.738 3.490 5.198 -1.708 2.949 4.055 0.068
C6 #6 N1 #1 3.706 -0.060 0.139 -0.200 -16.679 3.914 0.070
C6 #6 C2 #2 4.184 -0.065 0.047 -0.112 -1.177 4.075 0.067
C6 #6 C3 #3 3.793 -0.048 0.164 -0.212 0.560 4.075 0.067
C7 #7 N1 #1 4.275 -0.056 0.022 -0.078 0.000 3.914 0.070
C7 #7 C3 #3 4.470 -0.053 0.020 -0.073 0.000 4.075 0.067
C7 #7 C4 #4 3.253 0.246 0.733 -0.487 0.000 3.961 0.068
C8 #8 N1 #1 3.824 -0.069 0.094 -0.163 0.000 3.914 0.070
C8 #8 C2 #2 4.635 -0.045 0.012 -0.057 0.000 4.075 0.067
C8 #8 C4 #4 3.865 -0.066 0.093 -0.159 0.000 3.961 0.068
C8 #8 N5 #5 2.872 1.440 2.476 -1.036 0.000 3.914 0.070
C9 #9 C2 #2 3.319 0.286 0.791 -0.505 0.000 4.075 0.067
C9 #9 C3 #3 3.684 -0.022 0.234 -0.257 0.000 4.075 0.067
C9 #9 C4 #4 3.277 0.211 0.676 -0.465 0.000 3.961 0.068
C9 #9 C6 #6 2.925 1.197 2.127 -0.929 0.000 3.938 0.068
C9_ #10 C3 #3 2.890 2.034 3.258 -1.224 1.632 4.075 0.067
C9_ #10 C7 #7 2.920 1.223 2.162 -0.939 0.000 3.938 0.068
C11 #11 N1 #1 3.741 -0.061 0.134 -0.195 -33.903 3.938 0.070
C11 #11 N5 #5 3.863 -0.069 0.089 -0.158 -25.870 3.938 0.070
C11 #11 C9_ #10 4.370 -0.052 0.019 -0.071 30.951 3.961 0.068
O12 #12 N1 #1 4.180 -0.050 0.015 -0.065 37.504 3.717 0.070
O12 #12 C2 #2 2.801 1.696 2.759 -1.063 2.490 3.916 0.061
O12 #12 C4 #4 3.756 -0.066 0.070 -0.136 -22.959 3.776 0.066
N13 #13 C2 #2 3.631 -0.010 0.268 -0.279 2.706 4.055 0.068
N13 #13 C4 #4 2.943 1.137 2.055 -0.918 -40.978 3.938 0.070
N13 #13 N5 #5 4.326 -0.054 0.018 -0.072 40.079 3.890 0.072
O17 #14 N1 #1 4.032 -0.058 0.024 -0.082 38.867 3.717 0.070
O17 #14 C2 #2 3.528 -0.017 0.223 -0.240 1.984 3.916 0.061
O17 #14 C6 #6 2.752 1.353 2.333 -0.980 -15.205 3.747 0.067
O17 #14 C7 #7 3.488 -0.049 0.164 -0.212 0.000 3.747 0.067
O17 #14 C9 #9 4.204 -0.048 0.015 -0.062 0.000 3.747 0.067
O17 #14 C9_ #10 3.601 -0.062 0.110 -0.173 -26.022 3.747 0.067
O17 #14 C11 #11 2.957 0.552 1.193 -0.641 -29.059 3.776 0.066
O17 #14 N13 #13 2.665 1.890 3.091 -1.200 55.770 3.717 0.070
C18 #15 C3 #3 3.731 -0.036 0.201 -0.236 0.700 4.075 0.067
C18 #15 C4 #4 4.258 -0.058 0.027 -0.084 17.515 3.961 0.068
C18 #15 N5 #5 3.719 -0.062 0.133 -0.195 -16.102 3.914 0.070
C18 #15 C8 #8 4.524 -0.043 0.011 -0.054 0.000 3.938 0.068
C18 #15 C9 #9 3.137 0.434 1.028 -0.594 0.000 3.938 0.068
H2 #16 C4 #4 3.423 -0.023 0.058 -0.081 6.623 3.633 0.027
H2 #16 N5 #5 3.823 -0.026 0.012 -0.037 -8.491 3.563 0.030
H2 #16 C9_ #10 3.401 -0.024 0.057 -0.081 7.245 3.599 0.028
H2 #16 C11 #11 2.635 0.651 1.089 -0.438 8.566 3.633 0.027
H2 #16 O12 #12 2.493 0.471 0.898 -0.428 -11.164 3.280 0.036
H2 #16 C18 #15 2.603 0.686 1.142 -0.456 5.197 3.599 0.028
H61 #17 C3 #3 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025
H61 #17 C4 #4 2.577 0.840 1.345 -0.505 0.000 3.633 0.027
H61 #17 C8 #8 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H61 #17 C9_ #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H61 #17 O17 #14 2.393 0.799 1.355 -0.556 0.000 3.280 0.036
H62 #18 C4 #4 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027
H62 #18 C8 #8 2.823 0.230 0.501 -0.271 0.000 3.599 0.028
H62 #18 C9 #9 3.314 -0.017 0.079 -0.096 0.000 3.599 0.028
H62 #18 C9_ #10 2.669 0.504 0.892 -0.388 0.000 3.599 0.028
H71 #19 C4 #4 3.084 0.045 0.204 -0.159 0.000 3.633 0.027
H71 #19 N5 #5 2.747 0.317 0.638 -0.321 0.000 3.563 0.030
H71 #19 C9 #9 2.853 0.194 0.448 -0.253 0.000 3.599 0.028
H71 #19 C9_ #10 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028
H71 #19 O17 #14 3.097 -0.031 0.075 -0.105 0.000 3.280 0.036
H71 #19 H61 #17 2.470 0.060 0.203 -0.143 0.000 2.970 0.022
H71 #19 H62 #18 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H72 #20 N5 #5 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030
H72 #20 C9 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H72 #20 C9_ #10 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028
H72 #20 H61 #17 2.516 0.037 0.164 -0.127 0.000 2.970 0.022
H72 #20 H62 #18 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H81 #21 N5 #5 3.841 -0.025 0.011 -0.036 0.000 3.563 0.030
H81 #21 C6 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H81 #21 C9_ #10 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H81 #21 H71 #19 2.437 0.080 0.236 -0.156 0.000 2.970 0.022
H81 #21 H72 #20 2.532 0.030 0.152 -0.122 0.000 2.970 0.022
H82 #22 N5 #5 3.337 -0.023 0.068 -0.091 0.000 3.563 0.030
H82 #22 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H82 #22 C9_ #10 2.827 0.226 0.495 -0.269 0.000 3.599 0.028
H82 #22 H62 #18 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022
H82 #22 H71 #19 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022
H82 #22 H72 #20 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H91 #23 N1 #1 2.731 0.344 0.677 -0.333 0.000 3.563 0.030
H91 #23 C2 #2 3.127 0.082 0.254 -0.172 0.000 3.793 0.025
H91 #23 C3 #3 3.322 0.010 0.126 -0.116 0.000 3.793 0.025
H91 #23 C4 #4 3.109 0.035 0.186 -0.151 0.000 3.633 0.027
H91 #23 N5 #5 2.743 0.324 0.648 -0.324 0.000 3.563 0.030
H91 #23 C6 #6 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028
H91 #23 C7 #7 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H91 #23 C18 #15 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H91 #23 H71 #19 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H91 #23 H81 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022
H91 #23 H82 #22 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022
H92 #24 N1 #1 2.760 0.296 0.608 -0.312 0.000 3.563 0.030
H92 #24 C2 #2 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025
H92 #24 N5 #5 3.396 -0.027 0.055 -0.081 0.000 3.563 0.030
H92 #24 C7 #7 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H92 #24 C18 #15 2.868 0.178 0.423 -0.245 0.000 3.599 0.028
H92 #24 H81 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022
H92 #24 H82 #22 2.438 0.079 0.234 -0.155 0.000 2.970 0.022
H92_ #25 C2 #2 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H92_ #25 C3 #3 3.813 -0.025 0.023 -0.047 0.000 3.793 0.025
H92_ #25 C4 #4 3.312 -0.013 0.088 -0.100 0.000 3.633 0.027
H92_ #25 C6 #6 2.624 0.624 1.057 -0.433 0.000 3.599 0.028
H92_ #25 C7 #7 3.245 -0.008 0.102 -0.110 0.000 3.599 0.028
H92_ #25 C8 #8 2.767 0.312 0.621 -0.309 0.000 3.599 0.028
H92_ #25 C18 #15 2.658 0.532 0.931 -0.399 0.000 3.599 0.028
H92_ #25 H62 #18 2.382 0.123 0.304 -0.181 0.000 2.970 0.022
H92_ #25 H82 #22 2.627 0.003 0.099 -0.096 0.000 2.970 0.022
H92_ #25 H91 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H92_ #25 H92 #24 2.514 0.038 0.165 -0.127 0.000 2.970 0.022
H131 #26 C3 #3 3.350 -0.031 0.038 -0.069 0.781 3.403 0.031
H131 #26 O12 #12 2.478 -0.019 0.016 -0.035 -20.777 2.443 0.019
H132 #27 C3 #3 2.593 0.395 0.760 -0.365 1.004 3.403 0.031
H132 #27 C4 #4 2.548 0.339 0.688 -0.349 29.111 3.299 0.033
H132 #27 O17 #14 1.893 0.188 0.387 -0.199 -36.048 2.443 0.019
H181 #28 C2 #2 3.373 0.000 0.106 -0.106 0.000 3.793 0.025
H181 #28 C9 #9 3.261 -0.011 0.096 -0.107 0.000 3.599 0.028
H181 #28 C9_ #10 2.606 0.676 1.128 -0.452 0.000 3.599 0.028
H181 #28 H92 #24 2.858 -0.020 0.035 -0.055 0.000 2.970 0.022
H181 #28 H92_ #25 2.327 0.180 0.390 -0.210 0.000 2.970 0.022
H182 #29 C2 #2 2.901 0.294 0.573 -0.279 0.000 3.793 0.025
H182 #29 C9 #9 3.106 0.025 0.172 -0.146 0.000 3.599 0.028
H182 #29 C9_ #10 2.982 0.084 0.275 -0.191 0.000 3.599 0.028
H182 #29 H2 #16 2.870 -0.021 0.033 -0.054 0.000 2.970 0.022
H182 #29 H92 #24 2.589 0.012 0.118 -0.106 0.000 2.970 0.022
H183 #30 C2 #2 2.699 0.726 1.170 -0.443 0.000 3.793 0.025
H183 #30 C3 #3 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
H183 #30 C9_ #10 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H183 #30 H2 #16 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE 981051409
New Structure Name/Conformational Index: DECRIM
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 10 9
EXOCYCLIC MULT BOND 5 6
SUBRING 1 ALSO RECOGNIZED AS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OFUR N1 #2 NIM+ N3 #3 NCN+ C1 #4 CIM+
C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 C5B C8 #11 CR C10 #12 CR
C11 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC
H101 #17 HC H102 #18 HC H112 #19 HC H1 #20 HC
H2 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 59 N1 #2 81 N3 #3 55 C1 #4 80
C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 64 C8 #11 1 C10 #12 1
C11 #13 1 H3 #14 5 H4 #15 5 H5 #16 5
H101 #17 5 H102 #18 5 H112 #19 5 H1 #20 5
H2 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.500 N3 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C10 #12 0.000
C11 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.000
H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.333 N1 #2 -0.747 N3 #3 -0.811 C1 #4 0.925
C2 #5 0.140 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C7 #10 0.333 C8 #11 0.514 C10 #12 0.489
C11 #13 0.489 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.150
H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -36.93865
Bond Stretching 1.49783
Angle Bending 5.76574
Out-of-Plane Bending 0.03343
Stretch-Bend -0.26790
Bond Torsion
Rotatable Bonds 0.69693
Ring Bonds 0.25538
Total Torsion 0.95231
Nonbonded
vdW Repulsion 45.54419
vdW Attraction -24.12331
Net vdW 21.42088
Electrostatic -66.34094
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #4 59 80 0 1.344 1.332 0.012 0.073 7.064
O1 #1 C2 #5 59 63 0 1.364 1.360 0.004 0.007 5.787
N1 #2 C1 #4 81 80 0 1.340 1.335 0.005 0.016 8.237
N1 #2 C7 #10 81 64 0 1.383 1.381 0.002 0.002 5.824
N1 #2 C8 #11 81 1 0 1.442 1.441 0.001 0.001 4.512
N3 #3 C1 #4 55 80 0 1.332 1.324 0.008 0.031 7.500
N3 #3 C10 #12 55 1 0 1.461 1.454 0.007 0.017 4.646
N3 #3 C11 #13 55 1 0 1.477 1.454 0.023 0.164 4.646
C2 #5 C3 #6 63 37 0 1.387 1.372 0.015 0.101 6.095
C2 #5 C7 #10 63 64 0 1.381 1.377 0.004 0.006 7.118
C3 #6 C4 #7 37 37 0 1.400 1.374 0.026 0.258 5.573
C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #7 C5 #8 37 37 0 1.402 1.374 0.028 0.304 5.573
C4 #7 H4 #15 37 5 0 1.091 1.084 0.007 0.016 5.306
C5 #8 C6 #9 37 37 0 1.405 1.374 0.031 0.360 5.573
C5 #8 H5 #16 37 5 0 1.090 1.084 0.006 0.015 5.306
C6 #9 C7 #10 37 64 0 1.396 1.379 0.017 0.124 6.161
C6 #9 H1 #20 37 5 0 1.084 1.084 0.000 0.000 5.306
C8 #11 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #11 H9 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #11 H10 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H101 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #12 H102 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H112 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H6 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #13 H7 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.4978
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 80 59 63 0 106.946 105.341 1.605 0.089 1.599
C1 N1 #2 C7 80 81 64 0 106.981 113.176 -6.195 1.003 1.143
C1 N1 #2 C8 80 81 1 0 130.592 126.324 4.268 0.347 0.895
C7 N1 #2 C8 64 81 1 0 122.383 119.970 2.413 0.123 0.978
C1 N3 #3 C10 80 55 1 0 123.667 121.082 2.585 0.140 0.972
C1 N3 #3 C11 80 55 1 0 118.549 121.082 -2.533 0.139 0.972
C10 N3 #3 C11 1 55 1 0 117.605 119.946 -2.341 0.116 0.951
O1 C1 #4 N1 59 80 81 0 110.814 112.030 -1.216 0.047 1.439
O1 C1 #4 N3 59 80 55 0 117.833 120.263 -2.430 0.165 1.254
N1 C1 #4 N3 81 80 55 0 131.348 127.612 3.736 0.295 0.991
O1 C2 #5 C3 59 63 37 0 127.248 124.836 2.412 0.131 1.041
O1 C2 #5 C7 59 63 64 0 108.265 110.108 -1.843 0.078 1.035
C3 C2 #5 C7 37 63 64 0 124.486 122.881 1.605 0.038 0.679
C2 C3 #6 C4 63 37 37 0 115.374 111.243 4.131 0.174 0.478
C2 C3 #6 H3 63 37 5 0 122.420 121.238 1.182 0.021 0.702
C4 C3 #6 H3 37 37 5 0 122.206 120.571 1.635 0.033 0.563
C3 C4 #7 C5 37 37 37 0 121.512 119.977 1.535 0.034 0.669
C3 C4 #7 H4 37 37 5 0 119.244 120.571 -1.327 0.022 0.563
C5 C4 #7 H4 37 37 5 0 119.243 120.571 -1.328 0.022 0.563
C4 C5 #8 C6 37 37 37 0 121.465 119.977 1.488 0.032 0.669
C4 C5 #8 H5 37 37 5 0 119.117 120.571 -1.454 0.026 0.563
C6 C5 #8 H5 37 37 5 0 119.418 120.571 -1.153 0.017 0.563
C5 C6 #9 C7 37 37 64 0 117.043 112.567 4.476 0.180 0.423
C5 C6 #9 H1 37 37 5 0 119.867 120.571 -0.704 0.006 0.563
C7 C6 #9 H1 64 37 5 0 123.089 121.446 1.643 0.031 0.523
N1 C7 #10 C2 81 64 63 0 106.880 110.895 -4.015 0.423 1.164
N1 C7 #10 C6 81 64 37 0 132.999 124.856 8.143 1.257 0.917
C2 C7 #10 C6 63 64 37 0 120.120 117.966 2.154 0.091 0.906
N1 C8 #11 H8 81 1 5 0 111.628 107.870 3.758 0.217 0.721
N1 C8 #11 H9 81 1 5 0 109.651 107.870 1.781 0.049 0.721
N1 C8 #11 H10 81 1 5 0 109.223 107.870 1.353 0.029 0.721
H8 C8 #11 H9 5 1 5 0 107.117 108.836 -1.719 0.034 0.516
H8 C8 #11 H10 5 1 5 0 109.091 108.836 0.255 0.001 0.516
H9 C8 #11 H10 5 1 5 0 110.109 108.836 1.273 0.018 0.516
N3 C10 #12 H101 55 1 5 0 110.476 108.507 1.969 0.072 0.861
N3 C10 #12 H102 55 1 5 0 109.498 108.507 0.991 0.018 0.861
N3 C10 #12 H2 55 1 5 0 110.166 108.507 1.659 0.051 0.861
H101 C10 #12 H102 5 1 5 0 108.643 108.836 -0.193 0.000 0.516
H101 C10 #12 H2 5 1 5 0 107.409 108.836 -1.427 0.023 0.516
H102 C10 #12 H2 5 1 5 0 110.618 108.836 1.782 0.035 0.516
N3 C11 #13 H112 55 1 5 0 109.224 108.507 0.717 0.010 0.861
N3 C11 #13 H6 55 1 5 0 110.364 108.507 1.857 0.064 0.861
N3 C11 #13 H7 55 1 5 0 109.841 108.507 1.334 0.033 0.861
H112 C11 #13 H6 5 1 5 0 109.263 108.836 0.427 0.002 0.516
H112 C11 #13 H7 5 1 5 0 110.159 108.836 1.323 0.020 0.516
H6 C11 #13 H7 5 1 5 0 107.975 108.836 -0.861 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 5.7657
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C2 80 59 63 0 106.946 1.605 0.012 0.015 0.300
C2 O1 #1 C1 63 59 80 0 106.946 1.605 0.004 0.005 0.300
C1 N1 #2 C7 80 81 64 0 106.981 -6.195 0.005 -0.024 0.300
C7 N1 #2 C1 64 81 80 0 106.981 -6.195 0.002 -0.009 0.300
C1 N1 #2 C8 80 81 1 0 130.592 4.268 0.005 0.017 0.300
C8 N1 #2 C1 1 81 80 0 130.592 4.268 0.001 0.004 0.300
C7 N1 #2 C8 64 81 1 0 122.383 2.413 0.002 0.004 0.300
C8 N1 #2 C7 1 81 64 0 122.383 2.413 0.001 0.002 0.300
C1 N3 #3 C10 80 55 1 0 123.667 2.585 0.008 0.015 0.300
C10 N3 #3 C1 1 55 80 0 123.667 2.585 0.007 0.014 0.300
C1 N3 #3 C11 80 55 1 0 118.549 -2.533 0.008 -0.015 0.300
C11 N3 #3 C1 1 55 80 0 118.549 -2.533 0.023 -0.043 0.300
C10 N3 #3 C11 1 55 1 0 117.605 -2.341 0.007 -0.013 0.300
C11 N3 #3 C10 1 55 1 0 117.605 -2.341 0.023 -0.040 0.300
O1 C1 #4 N1 59 80 81 0 110.814 -1.216 0.012 -0.011 0.300
N1 C1 #4 O1 81 80 59 0 110.814 -1.216 0.005 -0.005 0.300
O1 C1 #4 N3 59 80 55 0 117.833 -2.430 0.012 -0.022 0.300
N3 C1 #4 O1 55 80 59 0 117.833 -2.430 0.008 -0.014 0.300
N1 C1 #4 N3 81 80 55 0 131.348 3.736 0.005 0.015 0.300
N3 C1 #4 N1 55 80 81 0 131.348 3.736 0.008 0.022 0.300
O1 C2 #5 C3 59 63 37 0 127.248 2.412 0.004 0.007 0.300
C3 C2 #5 O1 37 63 59 0 127.248 2.412 0.015 0.028 0.300
O1 C2 #5 C7 59 63 64 0 108.265 -1.843 0.004 -0.016 0.852
C7 C2 #5 O1 64 63 59 0 108.265 -1.843 0.004 -0.005 0.332
C3 C2 #5 C7 37 63 64 0 124.486 1.605 0.015 -0.003 -0.045
C7 C2 #5 C3 64 63 37 0 124.486 1.605 0.004 0.007 0.497
C2 C3 #6 C4 63 37 37 0 115.374 4.131 0.015 -0.034 -0.215
C4 C3 #6 C2 37 37 63 0 115.374 4.131 0.026 -0.047 -0.173
C2 C3 #6 H3 63 37 5 0 122.420 1.182 0.015 0.020 0.434
H3 C3 #6 C2 5 37 63 0 122.420 1.182 0.000 0.000 0.216
C4 C3 #6 H3 37 37 5 0 122.206 1.635 0.026 0.027 0.250
H3 C3 #6 C4 5 37 37 0 122.206 1.635 0.000 0.000 0.279
C3 C4 #7 C5 37 37 37 0 121.512 1.535 0.026 -0.041 -0.411
C5 C4 #7 C3 37 37 37 0 121.512 1.535 0.028 -0.045 -0.411
C3 C4 #7 H4 37 37 5 0 119.244 -1.327 0.026 -0.022 0.250
H4 C4 #7 C3 5 37 37 0 119.244 -1.327 0.007 -0.006 0.279
C5 C4 #7 H4 37 37 5 0 119.243 -1.328 0.028 -0.024 0.250
H4 C4 #7 C5 5 37 37 0 119.243 -1.328 0.007 -0.006 0.279
C4 C5 #8 C6 37 37 37 0 121.465 1.488 0.028 -0.043 -0.411
C6 C5 #8 C4 37 37 37 0 121.465 1.488 0.031 -0.047 -0.411
C4 C5 #8 H5 37 37 5 0 119.117 -1.454 0.028 -0.026 0.250
H5 C5 #8 C4 5 37 37 0 119.117 -1.454 0.006 -0.006 0.279
C6 C5 #8 H5 37 37 5 0 119.418 -1.153 0.031 -0.022 0.250
H5 C5 #8 C6 5 37 37 0 119.418 -1.153 0.006 -0.005 0.279
C5 C6 #9 C7 37 37 64 0 117.043 4.476 0.031 -0.080 -0.229
C7 C6 #9 C5 64 37 37 0 117.043 4.476 0.017 -0.044 -0.229
C5 C6 #9 H1 37 37 5 0 119.867 -0.704 0.031 -0.014 0.250
H1 C6 #9 C5 5 37 37 0 119.867 -0.704 0.000 0.000 0.279
C7 C6 #9 H1 64 37 5 0 123.089 1.643 0.017 0.026 0.364
H1 C6 #9 C7 5 37 64 0 123.089 1.643 0.000 0.000 0.167
N1 C7 #10 C2 81 64 63 0 106.880 -4.015 0.002 -0.006 0.300
C2 C7 #10 N1 63 64 81 0 106.880 -4.015 0.004 -0.011 0.300
N1 C7 #10 C6 81 64 37 0 132.999 8.143 0.002 0.012 0.300
C6 C7 #10 N1 37 64 81 0 132.999 8.143 0.017 0.104 0.300
C2 C7 #10 C6 63 64 37 0 120.120 2.154 0.004 0.006 0.299
C6 C7 #10 C2 37 64 63 0 120.120 2.154 0.017 0.005 0.059
N1 C8 #11 H8 81 1 5 0 111.628 3.758 0.001 0.004 0.300
H8 C8 #11 N1 5 1 81 0 111.628 3.758 0.000 0.000 0.100
N1 C8 #11 H9 81 1 5 0 109.651 1.781 0.001 0.002 0.300
H9 C8 #11 N1 5 1 81 0 109.651 1.781 -0.001 0.000 0.100
N1 C8 #11 H10 81 1 5 0 109.223 1.353 0.001 0.001 0.300
H10 C8 #11 N1 5 1 81 0 109.223 1.353 0.000 0.000 0.100
H8 C8 #11 H9 5 1 5 0 107.117 -1.719 0.000 0.000 0.115
H9 C8 #11 H8 5 1 5 0 107.117 -1.719 -0.001 0.000 0.115
H8 C8 #11 H10 5 1 5 0 109.091 0.255 0.000 0.000 0.115
H10 C8 #11 H8 5 1 5 0 109.091 0.255 0.000 0.000 0.115
H9 C8 #11 H10 5 1 5 0 110.109 1.273 -0.001 0.000 0.115
H10 C8 #11 H9 5 1 5 0 110.109 1.273 0.000 0.000 0.115
N3 C10 #12 H101 55 1 5 0 110.476 1.969 0.007 0.014 0.397
H101 C10 #12 N3 5 1 55 0 110.476 1.969 0.002 0.000 0.030
N3 C10 #12 H102 55 1 5 0 109.498 0.991 0.007 0.007 0.397
H102 C10 #12 N3 5 1 55 0 109.498 0.991 0.000 0.000 0.030
N3 C10 #12 H2 55 1 5 0 110.166 1.659 0.007 0.012 0.397
H2 C10 #12 N3 5 1 55 0 110.166 1.659 0.000 0.000 0.030
H101 C10 #12 H102 5 1 5 0 108.643 -0.193 0.002 0.000 0.115
H102 C10 #12 H101 5 1 5 0 108.643 -0.193 0.000 0.000 0.115
H101 C10 #12 H2 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115
H2 C10 #12 H101 5 1 5 0 107.409 -1.427 0.000 0.000 0.115
H102 C10 #12 H2 5 1 5 0 110.618 1.782 0.000 0.000 0.115
H2 C10 #12 H102 5 1 5 0 110.618 1.782 0.000 0.000 0.115
N3 C11 #13 H112 55 1 5 0 109.224 0.717 0.023 0.016 0.397
H112 C11 #13 N3 5 1 55 0 109.224 0.717 0.001 0.000 0.030
N3 C11 #13 H6 55 1 5 0 110.364 1.857 0.023 0.042 0.397
H6 C11 #13 N3 5 1 55 0 110.364 1.857 0.001 0.000 0.030
N3 C11 #13 H7 55 1 5 0 109.841 1.334 0.023 0.030 0.397
H7 C11 #13 N3 5 1 55 0 109.841 1.334 0.001 0.000 0.030
H112 C11 #13 H6 5 1 5 0 109.263 0.427 0.001 0.000 0.115
H6 C11 #13 H112 5 1 5 0 109.263 0.427 0.001 0.000 0.115
H112 C11 #13 H7 5 1 5 0 110.159 1.323 0.001 0.000 0.115
H7 C11 #13 H112 5 1 5 0 110.159 1.323 0.001 0.001 0.115
H6 C11 #13 H7 5 1 5 0 107.975 -0.861 0.001 0.000 0.115
H7 C11 #13 H6 5 1 5 0 107.975 -0.861 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2679
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C7 C8 #11 80 81 64 1 -1.843 0.002 0.025
C1 N1 C8 C7 #10 80 81 1 64 2.322 0.003 0.025
C7 N1 C8 C1 #4 64 81 1 80 -2.088 0.002 0.025
C1 N3 C10 C11 #13 80 55 1 1 4.381 0.008 0.020
C1 N3 C11 C10 #12 80 55 1 1 -4.151 0.008 0.020
C10 N3 C11 C1 #4 1 55 1 80 4.114 0.007 0.020
O1 C1 N1 N3 #3 59 80 81 55 0.580 0.001 0.080
O1 C1 N3 N1 #2 59 80 55 81 -0.613 0.001 0.080
N1 C1 N3 O1 #1 81 80 55 59 0.722 0.001 0.080
O1 C2 C3 C7 #10 59 63 37 64 -0.245 0.000 0.050
O1 C2 C7 C3 #6 59 63 64 37 0.205 0.000 0.050
C3 C2 C7 O1 #1 37 63 64 59 -0.236 0.000 0.050
C2 C3 C4 H3 #14 63 37 37 5 0.000 0.000 0.008
C2 C3 H3 C4 #7 63 37 5 37 0.000 0.000 0.008
C4 C3 H3 C2 #5 37 37 5 63 0.000 0.000 0.008
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H1 #20 37 37 64 5 -0.208 0.000 0.012
C5 C6 H1 C7 #10 37 37 5 64 0.213 0.000 0.012
C7 C6 H1 C5 #8 64 37 5 37 -0.221 0.000 0.012
N1 C7 C2 C6 #9 81 64 63 37 -0.363 0.000 0.040
N1 C7 C6 C2 #5 81 64 37 63 0.475 0.000 0.040
C2 C7 C6 N1 #2 63 64 37 81 -0.402 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #4 N1 #2 C7 59 80 81 64 0 -3.465 0.015 0.000 4.000 0.000
O1 C1 #4 N1 #2 C8 59 80 81 1 0 174.107 0.042 0.000 4.000 0.000
O1 C1 #4 N3 #3 C10 59 80 55 1 0 166.395 0.266 0.000 4.800 0.000
O1 C1 #4 N3 #3 C11 59 80 55 1 0 -8.616 0.108 0.000 4.800 0.000
O1 C2 #5 C3 #6 C4 59 63 37 37 0 179.890 0.000 0.000 7.000 0.000
O1 C2 #5 C3 #6 H3 59 63 37 5 0 -0.149 0.000 0.000 7.000 0.000
O1 C2 #5 C7 #10 N1 59 63 64 81 0 -0.332 0.000 0.000 7.000 0.000
O1 C2 #5 C7 #10 C6 59 63 64 37 0 -179.912 0.000 0.000 7.000 0.000
N1 C1 #4 O1 #1 C2 81 80 59 63 0 3.259 0.012 0.000 3.600 0.000
N1 C1 #4 N3 #3 C10 81 80 55 1 0 -12.789 0.235 0.000 4.800 0.000
N1 C1 #4 N3 #3 C11 81 80 55 1 0 172.201 0.088 0.000 4.800 0.000
N1 C7 #10 C2 #5 C3 81 64 63 37 0 179.418 0.001 0.000 7.000 0.000
N1 C7 #10 C6 #9 C5 81 64 37 37 0 -179.444 0.001 0.000 7.000 0.000
N1 C7 #10 C6 #9 H1 81 64 37 5 0 0.804 0.001 0.000 7.000 0.000
N3 C1 #4 O1 #1 C2 55 80 59 63 0 -176.085 0.017 0.000 3.600 0.000
N3 C1 #4 N1 #2 C7 55 80 81 64 0 175.762 0.022 0.000 4.000 0.000
N3 C1 #4 N1 #2 C8 55 80 81 1 0 -6.665 0.054 0.000 4.000 0.000
C1 O1 #1 C2 #5 C3 80 59 63 37 0 178.530 0.005 0.000 7.000 0.000
C1 O1 #1 C2 #5 C7 80 59 63 64 0 -1.728 0.006 0.000 7.000 0.000
C1 N1 #2 C7 #10 C2 80 81 64 63 0 2.271 0.009 0.000 6.000 0.000
C1 N1 #2 C7 #10 C6 80 81 64 37 0 -178.226 0.006 0.000 6.000 0.000
C1 N1 #2 C8 #11 H8 80 81 1 5 0 -157.121 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #11 H9 80 81 1 5 0 -38.581 0.000 0.000 0.000 0.000
C1 N1 #2 C8 #11 H10 80 81 1 5 0 82.158 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H101 80 55 1 5 0 -158.550 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H102 80 55 1 5 0 81.833 0.000 0.000 0.000 0.000
C1 N3 #3 C10 #12 H2 80 55 1 5 0 -40.036 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H112 80 55 1 5 0 73.102 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H6 80 55 1 5 0 -166.758 0.000 0.000 0.000 0.000
C1 N3 #3 C11 #13 H7 80 55 1 5 0 -47.818 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 C5 63 37 37 37 0 -0.065 0.000 0.000 7.000 0.000
C2 C3 #6 C4 #7 H4 63 37 37 5 0 179.931 0.000 0.000 7.000 0.000
C2 C7 #10 N1 #2 C8 63 64 81 1 0 -175.547 0.036 0.000 6.000 0.000
C2 C7 #10 C6 #9 C5 63 64 37 37 0 0.006 0.000 0.000 7.000 0.000
C2 C7 #10 C6 #9 H1 63 64 37 5 0 -179.746 0.000 0.000 7.000 0.000
C3 C2 #5 C7 #10 C6 37 63 64 37 0 -0.162 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.078 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 179.956 0.000 0.000 7.000 0.000
C4 C3 #6 C2 #5 C7 37 37 63 64 0 0.187 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C7 37 37 37 64 0 0.107 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H1 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 179.926 0.000 0.000 7.000 0.000
C6 C7 #10 N1 #2 C8 37 64 81 1 0 3.957 0.029 0.000 6.000 0.000
C7 N1 #2 C8 #11 H8 64 81 1 5 0 20.129 0.000 0.000 0.000 0.000
C7 N1 #2 C8 #11 H9 64 81 1 5 0 138.669 0.000 0.000 0.000 0.000
C7 N1 #2 C8 #11 H10 64 81 1 5 0 -100.592 0.000 0.000 0.000 0.000
C7 C2 #5 C3 #6 H3 64 63 37 5 0 -179.852 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 64 37 37 5 0 -179.927 0.000 0.000 7.000 0.000
C10 N3 #3 C11 #13 H112 1 55 1 5 0 -102.213 0.000 0.000 0.000 0.000
C10 N3 #3 C11 #13 H6 1 55 1 5 0 17.927 0.000 0.000 0.000 0.000
C10 N3 #3 C11 #13 H7 1 55 1 5 0 136.867 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H101 1 55 1 5 0 16.505 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H102 1 55 1 5 0 -103.112 0.000 0.000 0.000 0.000
C11 N3 #3 C10 #12 H2 1 55 1 5 0 135.018 0.000 0.000 0.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.041 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H1 5 37 37 5 0 -0.166 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.9523
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-44.223 21.421 45.544 -24.123 -66.341 0.697
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 N3 #3 3.426 0.062 0.399 -0.338 -8.134 3.975 0.064
C3 #6 N1 #2 3.561 -0.010 0.253 -0.263 7.729 3.975 0.064
C3 #6 C1 #4 3.528 0.041 0.368 -0.327 -9.657 4.055 0.066
C4 #7 O1 #1 3.666 -0.047 0.140 -0.187 3.348 3.916 0.061
C4 #7 N1 #2 4.123 -0.061 0.040 -0.101 8.916 3.975 0.064
C4 #7 C1 #4 4.488 -0.050 0.018 -0.068 -10.153 4.055 0.066
C5 #8 O1 #1 4.076 -0.057 0.036 -0.094 4.020 3.916 0.061
C5 #8 N1 #2 3.740 -0.053 0.139 -0.191 7.363 3.975 0.064
C5 #8 C1 #4 4.505 -0.049 0.017 -0.066 -10.115 4.055 0.066
C5 #8 C2 #5 2.728 4.976 7.134 -2.157 -1.883 4.193 0.068
C6 #9 O1 #1 3.544 -0.022 0.212 -0.233 3.462 3.916 0.061
C6 #9 C1 #4 3.569 0.018 0.321 -0.303 -9.549 4.055 0.066
C6 #9 C3 #6 2.867 3.067 4.640 -1.574 1.921 4.193 0.068
C7 #10 N3 #3 3.503 0.015 0.308 -0.293 -18.931 3.975 0.064
C7 #10 C4 #7 2.772 4.285 6.235 -1.951 -4.408 4.193 0.068
C8 #11 O1 #1 3.621 -0.064 0.103 -0.166 -11.612 3.747 0.067
C8 #11 N3 #3 3.162 0.208 0.673 -0.465 -32.320 3.819 0.068
C8 #11 C2 #5 3.602 0.010 0.308 -0.297 4.908 4.075 0.067
C8 #11 C5 #8 4.496 -0.051 0.018 -0.070 -5.631 4.075 0.067
C8 #11 C6 #9 3.115 0.801 1.560 -0.759 -6.068 4.075 0.067
C10 #12 O1 #1 3.657 -0.065 0.091 -0.156 -10.952 3.747 0.067
C10 #12 N1 #2 3.044 0.431 1.025 -0.594 -29.430 3.819 0.068
C10 #12 C2 #5 4.623 -0.045 0.013 -0.058 4.870 4.075 0.067
C10 #12 C7 #10 4.352 -0.058 0.028 -0.086 12.295 4.075 0.067
C10 #12 C8 #11 3.117 0.482 1.100 -0.618 26.383 3.938 0.068
C11 #13 O1 #1 2.674 1.901 3.080 -1.178 -14.905 3.747 0.067
C11 #13 N1 #2 3.718 -0.067 0.096 -0.163 -24.169 3.819 0.068
C11 #13 C2 #5 4.027 -0.066 0.077 -0.144 5.582 4.075 0.067
C11 #13 C7 #10 4.529 -0.050 0.017 -0.066 11.820 4.075 0.067
H3 #14 O1 #1 2.799 0.050 0.253 -0.203 -4.366 3.280 0.036
H3 #14 C5 #8 3.437 -0.009 0.084 -0.094 -1.607 3.793 0.025
H3 #14 C6 #9 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025
H3 #14 C7 #10 3.432 -0.009 0.086 -0.094 3.573 3.793 0.025
H4 #15 C2 #5 3.354 0.003 0.113 -0.109 1.536 3.793 0.025
H4 #15 C6 #9 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025
H4 #15 C7 #10 3.862 -0.024 0.019 -0.044 4.240 3.793 0.025
H4 #15 H3 #14 2.511 0.039 0.168 -0.129 2.188 2.970 0.022
H5 #16 C2 #5 3.818 -0.024 0.023 -0.047 1.803 3.793 0.025
H5 #16 C3 #6 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H5 #16 C7 #10 3.383 -0.002 0.102 -0.104 3.624 3.793 0.025
H5 #16 H4 #15 2.466 0.062 0.207 -0.145 2.228 2.970 0.022
H101 #17 C1 #4 3.326 -0.022 0.068 -0.090 0.000 3.563 0.029
H101 #17 C11 #13 2.566 0.810 1.310 -0.500 0.000 3.599 0.028
H102 #18 N1 #2 3.267 -0.030 0.056 -0.087 0.000 3.409 0.033
H102 #18 C1 #4 2.922 0.107 0.316 -0.209 0.000 3.563 0.029
H102 #18 C8 #11 3.025 0.060 0.234 -0.174 0.000 3.599 0.028
H102 #18 C11 #13 3.112 0.023 0.168 -0.145 0.000 3.599 0.028
H112 #19 O1 #1 2.760 0.075 0.298 -0.222 0.000 3.280 0.036
H112 #19 C1 #4 2.802 0.227 0.501 -0.274 0.000 3.563 0.029
H112 #19 C10 #12 3.103 0.027 0.174 -0.147 0.000 3.599 0.028
H112 #19 H101 #17 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022
H1 #20 N1 #2 2.933 0.034 0.208 -0.175 -9.355 3.409 0.033
H1 #20 C2 #5 3.407 -0.005 0.094 -0.099 1.513 3.793 0.025
H1 #20 C3 #6 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025
H1 #20 C4 #7 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025
H1 #20 C8 #11 2.975 0.089 0.282 -0.193 8.464 3.599 0.028
H1 #20 H5 #16 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H2 #21 N1 #2 2.901 0.049 0.237 -0.187 0.000 3.409 0.033
H2 #21 C1 #4 2.679 0.434 0.798 -0.365 0.000 3.563 0.029
H2 #21 C8 #11 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H2 #21 C11 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028
H6 #22 C1 #4 3.313 -0.021 0.072 -0.093 0.000 3.563 0.029
H6 #22 C10 #12 2.574 0.782 1.272 -0.490 0.000 3.599 0.028
H6 #22 H101 #17 2.235 0.320 0.592 -0.272 0.000 2.970 0.022
H6 #22 H102 #18 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H7 #23 O1 #1 2.547 0.346 0.719 -0.373 0.000 3.280 0.036
H7 #23 C1 #4 2.643 0.517 0.915 -0.398 0.000 3.563 0.029
H7 #23 C2 #5 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025
H7 #23 C10 #12 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028
H8 #24 C1 #4 3.370 -0.025 0.058 -0.083 0.000 3.563 0.029
H8 #24 C2 #5 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H8 #24 C6 #9 2.760 0.559 0.942 -0.384 0.000 3.793 0.025
H8 #24 C7 #10 2.618 1.009 1.547 -0.538 0.000 3.793 0.025
H8 #24 H1 #20 2.313 0.198 0.416 -0.218 0.000 2.970 0.022
H9 #25 N3 #3 3.026 0.001 0.144 -0.142 0.000 3.409 0.033
H9 #25 C1 #4 2.766 0.278 0.575 -0.297 0.000 3.563 0.029
H9 #25 C6 #9 4.028 -0.022 0.011 -0.033 0.000 3.793 0.025
H9 #25 C7 #10 3.276 0.022 0.149 -0.128 0.000 3.793 0.025
H9 #25 C10 #12 2.742 0.353 0.680 -0.327 0.000 3.599 0.028
H9 #25 H102 #18 2.294 0.224 0.454 -0.230 0.000 2.970 0.022
H9 #25 H2 #21 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022
H10 #26 N3 #3 3.440 -0.033 0.029 -0.062 0.000 3.409 0.033
H10 #26 C1 #4 2.994 0.062 0.240 -0.178 0.000 3.563 0.029
H10 #26 C6 #9 3.609 -0.022 0.046 -0.068 0.000 3.793 0.025
H10 #26 C7 #10 3.056 0.129 0.329 -0.200 0.000 3.793 0.025
H10 #26 C10 #12 3.098 0.028 0.177 -0.149 0.000 3.599 0.028
H10 #26 H2 #21 2.377 0.127 0.311 -0.183 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE 981051409
New Structure Name/Conformational Index: DEDCIY
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 5
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
EXOCYCLIC MULT BOND 9 8
EXOCYCLIC MULT BOND 10 11
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CN
N1 #5 NC=O C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON
C8 #13 CR C9 #14 CR H2 #15 HC H6 #16 HC
H1 #17 HNCO H91 #18 HC H92 #19 HC H93 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7
N1 #5 10 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3
C8 #13 1 C9 #14 1 H2 #15 5 H6 #16 5
H1 #17 28 H91 #18 5 H92 #19 5 H93 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000
N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 H2 #15 0.000 H6 #16 0.000
H1 #17 0.000 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.290 O1 #4 -0.570
N1 #5 -0.547 C1 #6 0.177 C2 #7 -0.150 C3 #8 0.177
C4 #9 0.117 C5 #10 -0.143 C6 #11 -0.150 C7 #12 0.569
C8 #13 0.494 C9 #14 0.000 H2 #15 0.150 H6 #16 0.150
H1 #17 0.370 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.76262
Bond Stretching 2.46977
Angle Bending 13.56077
Out-of-Plane Bending 0.00332
Stretch-Bend -0.76590
Bond Torsion
Rotatable Bonds -0.18642
Ring Bonds 5.51779
Total Torsion 5.33137
Nonbonded
vdW Repulsion 39.45395
vdW Attraction -23.29604
Net vdW 16.15791
Electrostatic 6.00537
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #6 12 37 0 1.722 1.721 0.001 0.000 3.378
CL2 #2 C3 #8 12 37 0 1.717 1.721 -0.004 0.003 3.378
CL3 #3 C8 #13 12 1 0 1.782 1.773 0.009 0.017 2.974
O1 #4 C7 #12 7 3 0 1.221 1.222 -0.001 0.002 12.950
N1 #5 C4 #9 10 37 0 1.390 1.395 -0.005 0.009 5.482
N1 #5 C7 #12 10 3 0 1.392 1.369 0.023 0.216 5.829
N1 #5 H1 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663
C1 #6 C2 #7 37 37 0 1.405 1.374 0.031 0.359 5.573
C1 #6 C6 #11 37 37 0 1.399 1.374 0.025 0.239 5.573
C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.166 5.573
C2 #7 H2 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C3 #8 C4 #9 37 37 0 1.385 1.374 0.011 0.044 5.573
C4 #9 C5 #10 37 37 0 1.397 1.374 0.023 0.197 5.573
C5 #10 C6 #11 37 37 0 1.387 1.374 0.013 0.068 5.573
C5 #10 C8 #13 37 1 0 1.509 1.486 0.023 0.179 4.957
C6 #11 H6 #16 37 5 0 1.087 1.084 0.003 0.002 5.306
C7 #12 C8 #13 3 1 0 1.550 1.492 0.058 0.901 4.190
C8 #13 C9 #14 1 1 0 1.521 1.508 0.013 0.047 4.258
C9 #14 H91 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #14 H92 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #14 H93 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 2.4698
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C4 N1 #5 C7 37 10 3 0 111.663 118.596 -6.933 1.130 1.023
C4 N1 #5 H1 37 10 28 0 125.135 118.227 6.908 0.625 0.628
C7 N1 #5 H1 3 10 28 0 123.200 120.277 2.923 0.105 0.575
CL1 C1 #6 C2 12 37 37 0 119.283 118.495 0.788 0.013 0.950
CL1 C1 #6 C6 12 37 37 0 119.267 118.495 0.772 0.012 0.950
C2 C1 #6 C6 37 37 37 0 121.450 119.977 1.473 0.032 0.669
C1 C2 #7 C3 37 37 37 0 119.952 119.977 -0.025 0.000 0.669
C1 C2 #7 H2 37 37 5 0 119.926 120.571 -0.645 0.005 0.563
C3 C2 #7 H2 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
CL2 C3 #8 C2 12 37 37 0 120.337 118.495 1.842 0.070 0.950
CL2 C3 #8 C4 12 37 37 0 121.480 118.495 2.985 0.182 0.950
C2 C3 #8 C4 37 37 37 0 118.182 119.977 -1.795 0.048 0.669
N1 C4 #9 C3 10 37 37 0 128.207 117.918 10.289 2.208 1.025
N1 C4 #9 C5 10 37 37 0 109.738 117.918 -8.180 1.589 1.025
C3 C4 #9 C5 37 37 37 0 122.054 119.977 2.077 0.062 0.669
C4 C5 #10 C6 37 37 37 0 120.288 119.977 0.311 0.001 0.669
C4 C5 #10 C8 37 37 1 0 109.414 120.419 -11.005 2.296 0.803
C6 C5 #10 C8 37 37 1 0 130.298 120.419 9.879 1.599 0.803
C1 C6 #11 C5 37 37 37 0 118.074 119.977 -1.903 0.054 0.669
C1 C6 #11 H6 37 37 5 0 120.850 120.571 0.279 0.001 0.563
C5 C6 #11 H6 37 37 5 0 121.073 120.571 0.502 0.003 0.563
O1 C7 #12 N1 7 3 10 0 124.882 127.152 -2.270 0.104 0.907
O1 C7 #12 C8 7 3 1 0 127.872 124.410 3.462 0.240 0.938
N1 C7 #12 C8 10 3 1 0 107.243 112.735 -5.492 0.676 0.984
CL3 C8 #13 C5 12 1 37 0 109.975 109.030 0.945 0.021 1.076
CL3 C8 #13 C7 12 1 3 0 108.362 106.064 2.298 0.129 1.136
CL3 C8 #13 C9 12 1 1 0 111.084 108.679 2.405 0.132 1.056
C5 C8 #13 C7 37 1 3 0 101.926 109.833 -7.907 1.462 1.011
C5 C8 #13 C9 37 1 1 0 113.807 108.617 5.190 0.430 0.756
C7 C8 #13 C9 3 1 1 0 111.228 107.517 3.711 0.229 0.777
C8 C9 #14 H91 1 1 5 0 111.303 110.549 0.754 0.008 0.636
C8 C9 #14 H92 1 1 5 0 111.138 110.549 0.589 0.005 0.636
C8 C9 #14 H93 1 1 5 0 111.702 110.549 1.153 0.018 0.636
H91 C9 #14 H92 5 1 5 0 107.019 108.836 -1.817 0.038 0.516
H91 C9 #14 H93 5 1 5 0 108.042 108.836 -0.794 0.007 0.516
H92 C9 #14 H93 5 1 5 0 107.420 108.836 -1.416 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 13.5608
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C4 N1 #5 C7 37 10 3 0 111.663 -6.933 -0.005 0.024 0.300
C7 N1 #5 C4 3 10 37 0 111.663 -6.933 0.023 -0.121 0.300
C4 N1 #5 H1 37 10 28 0 125.135 6.908 -0.005 -0.024 0.300
H1 N1 #5 C4 28 10 37 0 125.135 6.908 -0.003 -0.006 0.100
C7 N1 #5 H1 3 10 28 0 123.200 2.923 0.023 0.023 0.137
H1 N1 #5 C7 28 10 3 0 123.200 2.923 -0.003 -0.002 0.066
CL1 C1 #6 C2 12 37 37 0 119.283 0.788 0.001 0.001 0.500
C2 C1 #6 CL1 37 37 12 0 119.283 0.788 0.031 0.018 0.300
CL1 C1 #6 C6 12 37 37 0 119.267 0.772 0.001 0.001 0.500
C6 C1 #6 CL1 37 37 12 0 119.267 0.772 0.025 0.015 0.300
C2 C1 #6 C6 37 37 37 0 121.450 1.473 0.031 -0.047 -0.411
C6 C1 #6 C2 37 37 37 0 121.450 1.473 0.025 -0.038 -0.411
C1 C2 #7 C3 37 37 37 0 119.952 -0.025 0.031 0.001 -0.411
C3 C2 #7 C1 37 37 37 0 119.952 -0.025 0.021 0.001 -0.411
C1 C2 #7 H2 37 37 5 0 119.926 -0.645 0.031 -0.012 0.250
H2 C2 #7 C1 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279
C3 C2 #7 H2 37 37 5 0 120.123 -0.448 0.021 -0.006 0.250
H2 C2 #7 C3 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279
CL2 C3 #8 C2 12 37 37 0 120.337 1.842 -0.004 -0.008 0.500
C2 C3 #8 CL2 37 37 12 0 120.337 1.842 0.021 0.029 0.300
CL2 C3 #8 C4 12 37 37 0 121.480 2.985 -0.004 -0.014 0.500
C4 C3 #8 CL2 37 37 12 0 121.480 2.985 0.011 0.024 0.300
C2 C3 #8 C4 37 37 37 0 118.182 -1.795 0.021 0.039 -0.411
C4 C3 #8 C2 37 37 37 0 118.182 -1.795 0.011 0.020 -0.411
N1 C4 #9 C3 10 37 37 0 128.207 10.289 -0.005 -0.036 0.300
C3 C4 #9 N1 37 37 10 0 128.207 10.289 0.011 0.082 0.300
N1 C4 #9 C5 10 37 37 0 109.738 -8.180 -0.005 0.029 0.300
C5 C4 #9 N1 37 37 10 0 109.738 -8.180 0.023 -0.140 0.300
C3 C4 #9 C5 37 37 37 0 122.054 2.077 0.011 -0.023 -0.411
C5 C4 #9 C3 37 37 37 0 122.054 2.077 0.023 -0.049 -0.411
C4 C5 #10 C6 37 37 37 0 120.288 0.311 0.023 -0.007 -0.411
C6 C5 #10 C4 37 37 37 0 120.288 0.311 0.013 -0.004 -0.411
C4 C5 #10 C8 37 37 1 0 109.414 -11.005 0.023 -0.195 0.311
C8 C5 #10 C4 1 37 37 0 109.414 -11.005 0.023 -0.307 0.485
C6 C5 #10 C8 37 37 1 0 130.298 9.879 0.013 0.102 0.311
C8 C5 #10 C6 1 37 37 0 130.298 9.879 0.023 0.276 0.485
C1 C6 #11 C5 37 37 37 0 118.074 -1.903 0.025 0.049 -0.411
C5 C6 #11 C1 37 37 37 0 118.074 -1.903 0.013 0.026 -0.411
C1 C6 #11 H6 37 37 5 0 120.850 0.279 0.025 0.004 0.250
H6 C6 #11 C1 5 37 37 0 120.850 0.279 0.003 0.000 0.279
C5 C6 #11 H6 37 37 5 0 121.073 0.502 0.013 0.004 0.250
H6 C6 #11 C5 5 37 37 0 121.073 0.502 0.003 0.001 0.279
O1 C7 #12 N1 7 3 10 0 124.882 -2.270 -0.001 0.006 0.771
N1 C7 #12 O1 10 3 7 0 124.882 -2.270 0.023 -0.047 0.353
O1 C7 #12 C8 7 3 1 0 127.872 3.462 -0.001 -0.011 0.856
C8 C7 #12 O1 1 3 7 0 127.872 3.462 0.058 0.078 0.154
N1 C7 #12 C8 10 3 1 0 107.243 -5.492 0.023 -0.235 0.732
C8 C7 #12 N1 1 3 10 0 107.243 -5.492 0.058 -0.178 0.223
CL3 C8 #13 C5 12 1 37 0 109.975 0.945 0.009 0.011 0.500
C5 C8 #13 CL3 37 1 12 0 109.975 0.945 0.023 0.016 0.300
CL3 C8 #13 C7 12 1 3 0 108.362 2.298 0.009 0.026 0.500
C7 C8 #13 CL3 3 1 12 0 108.362 2.298 0.058 0.100 0.300
CL3 C8 #13 C9 12 1 1 0 111.084 2.405 0.009 0.021 0.386
C9 C8 #13 CL3 1 1 12 0 111.084 2.405 0.013 0.013 0.176
C5 C8 #13 C7 37 1 3 0 101.926 -7.907 0.023 -0.137 0.300
C7 C8 #13 C5 3 1 37 0 101.926 -7.907 0.058 -0.345 0.300
C5 C8 #13 C9 37 1 1 0 113.807 5.190 0.023 0.078 0.260
C9 C8 #13 C5 1 1 37 0 113.807 5.190 0.013 0.025 0.152
C7 C8 #13 C9 3 1 1 0 111.228 3.711 0.058 0.050 0.092
C9 C8 #13 C7 1 1 3 0 111.228 3.711 0.013 0.025 0.211
C8 C9 #14 H91 1 1 5 0 111.303 0.754 0.013 0.005 0.227
H91 C9 #14 C8 5 1 1 0 111.303 0.754 0.003 0.000 0.070
C8 C9 #14 H92 1 1 5 0 111.138 0.589 0.013 0.004 0.227
H92 C9 #14 C8 5 1 1 0 111.138 0.589 0.004 0.000 0.070
C8 C9 #14 H93 1 1 5 0 111.702 1.153 0.013 0.008 0.227
H93 C9 #14 C8 5 1 1 0 111.702 1.153 0.003 0.001 0.070
H91 C9 #14 H92 5 1 5 0 107.019 -1.817 0.003 -0.002 0.115
H92 C9 #14 H91 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115
H91 C9 #14 H93 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115
H92 C9 #14 H93 5 1 5 0 107.420 -1.416 0.004 -0.002 0.115
H93 C9 #14 H92 5 1 5 0 107.420 -1.416 0.003 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7659
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 C7 H1 #17 37 10 3 28 -0.434 0.000 -0.020
C4 N1 H1 C7 #12 37 10 28 3 0.493 0.000 -0.020
C7 N1 H1 C4 #9 3 10 28 37 -0.482 0.000 -0.020
CL1 C1 C2 C6 #11 12 37 37 37 0.000 0.000 0.035
CL1 C1 C6 C2 #7 12 37 37 37 0.000 0.000 0.035
C2 C1 C6 CL1 #1 37 37 37 12 0.000 0.000 0.035
C1 C2 C3 H2 #15 37 37 37 5 0.000 0.000 0.015
C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015
C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015
CL2 C3 C2 C4 #9 12 37 37 37 -0.212 0.000 0.035
CL2 C3 C4 C2 #7 12 37 37 37 0.215 0.000 0.035
C2 C3 C4 CL2 #2 37 37 37 12 -0.208 0.000 0.035
N1 C4 C3 C5 #10 10 37 37 37 -0.339 0.000 0.035
N1 C4 C5 C3 #8 10 37 37 37 0.283 0.000 0.035
C3 C4 C5 N1 #5 37 37 37 10 -0.314 0.000 0.035
C4 C5 C6 C8 #13 37 37 37 1 0.229 0.000 0.040
C4 C5 C8 C6 #11 37 37 1 37 -0.210 0.000 0.040
C6 C5 C8 C4 #9 37 37 1 37 0.260 0.000 0.040
C1 C6 C5 H6 #16 37 37 37 5 -0.496 0.000 0.015
C1 C6 H6 C5 #10 37 37 5 37 0.510 0.000 0.015
C5 C6 H6 C1 #6 37 37 5 37 -0.511 0.000 0.015
O1 C7 N1 C8 #13 7 3 10 1 -0.601 0.001 0.129
O1 C7 C8 N1 #5 7 3 1 10 0.624 0.001 0.129
N1 C7 C8 O1 #4 10 3 1 7 -0.516 0.001 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0033
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #6 C2 #7 C3 12 37 37 37 0 -179.957 0.000 0.000 7.000 0.000
CL1 C1 #6 C2 #7 H2 12 37 37 5 0 0.064 0.000 0.000 7.000 0.000
CL1 C1 #6 C6 #11 C5 12 37 37 37 0 179.976 0.000 0.000 7.000 0.000
CL1 C1 #6 C6 #11 H6 12 37 37 5 0 -0.601 0.001 0.000 7.000 0.000
CL2 C3 #8 C2 #7 C1 12 37 37 37 0 179.777 0.000 0.000 7.000 0.000
CL2 C3 #8 C2 #7 H2 12 37 37 5 0 -0.244 0.000 0.000 7.000 0.000
CL2 C3 #8 C4 #9 N1 12 37 37 10 0 -0.199 0.000 0.000 7.000 0.000
CL2 C3 #8 C4 #9 C5 12 37 37 37 0 -179.799 0.000 0.000 7.000 0.000
CL3 C8 #13 C5 #10 C4 12 1 37 37 0 113.654 0.195 0.000 0.000 0.200
CL3 C8 #13 C5 #10 C6 12 1 37 37 0 -66.071 0.005 0.000 0.000 0.200
CL3 C8 #13 C7 #12 O1 12 1 3 7 0 65.930 0.343 0.000 0.400 0.400
CL3 C8 #13 C7 #12 N1 12 1 3 10 0 -114.724 0.624 0.000 0.400 0.300
CL3 C8 #13 C9 #14 H91 12 1 1 5 0 -59.268 0.068 0.678 -0.602 0.398
CL3 C8 #13 C9 #14 H92 12 1 1 5 0 -178.449 0.000 0.678 -0.602 0.398
CL3 C8 #13 C9 #14 H93 12 1 1 5 0 61.595 0.035 0.678 -0.602 0.398
O1 C7 #12 N1 #5 C4 7 3 10 37 0 178.400 0.005 0.000 6.000 0.000
O1 C7 #12 N1 #5 H1 7 3 10 28 0 -1.081 0.983 1.435 4.975 -0.454
O1 C7 #12 C8 #13 C5 7 3 1 37 0 -178.096 0.001 0.000 0.400 0.400
O1 C7 #12 C8 #13 C9 7 3 1 1 0 -56.452 0.740 0.825 0.139 0.325
N1 C4 #9 C3 #8 C2 10 37 37 37 0 179.557 0.000 0.000 7.000 0.000
N1 C4 #9 C5 #10 C6 10 37 37 37 0 -179.602 0.000 0.000 7.000 0.000
N1 C4 #9 C5 #10 C8 10 37 37 1 5 0.641 0.001 0.000 6.000 0.000
N1 C7 #12 C8 #13 C5 10 3 1 37 5 1.250 0.000 0.000 0.000 0.000
N1 C7 #12 C8 #13 C9 10 3 1 1 0 122.894 1.952 -0.927 1.112 1.388
C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.018 0.000 0.000 7.000 0.000
C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.056 0.000 0.000 7.000 0.000
C1 C6 #11 C5 #10 C8 37 37 37 1 0 179.643 0.000 0.000 7.000 0.000
C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000
C2 C1 #6 C6 #11 H6 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000
C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.043 0.000 0.000 7.000 0.000
C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000
C3 C4 #9 N1 #5 C7 37 37 10 3 0 -179.408 0.001 0.000 6.000 0.000
C3 C4 #9 N1 #5 H1 37 37 10 28 0 0.061 0.000 0.000 6.000 0.000
C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.064 0.000 0.000 7.000 0.000
C3 C4 #9 C5 #10 C8 37 37 37 1 0 -179.693 0.000 0.000 7.000 0.000
C4 N1 #5 C7 #12 C8 37 10 3 1 5 -0.970 0.002 0.000 6.000 0.000
C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C5 #10 C6 #11 H6 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000
C4 C5 #10 C8 #13 C7 37 37 1 3 5 -1.139 0.000 0.000 0.000 0.000
C4 C5 #10 C8 #13 C9 37 37 1 1 0 -120.986 0.330 0.000 0.449 0.000
C5 C4 #9 N1 #5 C7 37 37 10 3 0 0.231 0.000 0.000 6.000 0.000
C5 C4 #9 N1 #5 H1 37 37 10 28 0 179.701 0.000 0.000 6.000 0.000
C5 C8 #13 C9 #14 H91 37 1 1 5 0 175.963 0.004 0.000 0.000 0.389
C5 C8 #13 C9 #14 H92 37 1 1 5 0 56.782 0.003 0.000 0.000 0.389
C5 C8 #13 C9 #14 H93 37 1 1 5 0 -63.174 0.003 0.000 0.000 0.389
C6 C1 #6 C2 #7 H2 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C6 C5 #10 C8 #13 C7 37 37 1 3 0 179.136 0.000 0.000 0.000 0.200
C6 C5 #10 C8 #13 C9 37 37 1 1 0 59.290 0.332 0.000 0.449 0.000
C7 C8 #13 C9 #14 H91 3 1 1 5 0 61.526 -0.144 -0.256 0.058 0.000
C7 C8 #13 C9 #14 H92 3 1 1 5 0 -57.655 -0.155 -0.256 0.058 0.000
C7 C8 #13 C9 #14 H93 3 1 1 5 0 -177.611 0.000 -0.256 0.058 0.000
C8 C5 #10 C6 #11 H6 1 37 37 5 0 0.222 0.000 0.000 7.000 0.000
C8 C7 #12 N1 #5 H1 1 3 10 28 0 179.548 0.001 -0.294 5.805 1.342
TOTAL TORSION STRAIN ENERGY = 5.3314
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
21.977 16.158 39.454 -23.296 6.005 -0.186
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #4 CL3 #3 3.262 0.211 0.959 -0.748 12.429 3.845 0.128
N1 #5 CL2 #2 3.163 0.986 2.255 -1.269 7.504 3.995 0.139
N1 #5 CL3 #3 3.589 -0.030 0.531 -0.561 10.857 3.995 0.139
C1 #6 CL2 #2 4.009 -0.131 0.207 -0.338 -1.922 4.142 0.136
C1 #6 CL3 #3 4.640 -0.098 0.031 -0.129 -3.634 4.142 0.136
C1 #6 N1 #5 4.126 -0.067 0.054 -0.121 -7.698 4.055 0.068
C2 #7 N1 #5 3.718 -0.038 0.202 -0.239 5.424 4.055 0.068
C3 #8 CL1 #1 4.001 -0.130 0.212 -0.342 -1.926 4.142 0.136
C3 #8 CL3 #3 4.802 -0.084 0.020 -0.103 -3.513 4.142 0.136
C4 #9 CL1 #1 4.472 -0.115 0.051 -0.165 -1.521 4.142 0.136
C4 #9 CL3 #3 3.602 0.087 0.764 -0.677 -2.314 4.142 0.136
C4 #9 O1 #4 3.469 0.006 0.273 -0.268 -4.719 3.916 0.061
C4 #9 C1 #6 2.750 4.618 6.669 -2.051 1.842 4.193 0.068
C5 #10 CL1 #1 3.975 -0.127 0.230 -0.357 1.571 4.142 0.136
C5 #10 CL2 #2 4.019 -0.132 0.200 -0.332 1.555 4.142 0.136
C5 #10 O1 #4 3.573 -0.030 0.191 -0.221 5.622 3.916 0.061
C5 #10 C2 #7 2.785 4.097 5.991 -1.894 1.891 4.193 0.068
C6 #11 CL2 #2 4.549 -0.107 0.040 -0.148 1.917 4.142 0.136
C6 #11 CL3 #3 3.402 0.494 1.474 -0.980 3.138 4.142 0.136
C6 #11 N1 #5 3.587 0.009 0.311 -0.302 5.619 4.055 0.068
C6 #11 C3 #8 2.831 3.487 5.193 -1.706 -2.295 4.193 0.068
C7 #12 CL2 #2 4.541 -0.097 0.029 -0.126 -7.284 4.038 0.136
C7 #12 C1 #6 4.685 -0.044 0.012 -0.055 7.063 4.095 0.067
C7 #12 C2 #7 4.655 -0.045 0.013 -0.058 -6.024 4.095 0.067
C7 #12 C3 #8 3.646 -0.002 0.283 -0.285 6.786 4.095 0.067
C7 #12 C6 #11 3.750 -0.036 0.202 -0.238 -5.594 4.095 0.067
C8 #13 C1 #6 3.850 -0.056 0.137 -0.193 5.590 4.075 0.067
C8 #13 C2 #7 4.273 -0.061 0.036 -0.097 -5.697 4.075 0.067
C8 #13 C3 #8 3.698 -0.027 0.224 -0.251 5.816 4.075 0.067
C9 #14 O1 #4 3.090 0.221 0.687 -0.466 0.000 3.747 0.067
C9 #14 N1 #5 3.484 -0.001 0.297 -0.298 0.000 3.914 0.070
C9 #14 C1 #6 4.550 -0.049 0.016 -0.065 0.000 4.075 0.067
C9 #14 C4 #9 3.500 0.073 0.431 -0.358 0.000 4.075 0.067
C9 #14 C6 #11 3.267 0.382 0.941 -0.559 0.000 4.075 0.067
H2 #15 CL1 #1 2.845 0.611 1.201 -0.590 -2.284 3.713 0.053
H2 #15 CL2 #2 2.860 0.568 1.139 -0.571 -2.273 3.713 0.053
H2 #15 C4 #9 3.376 -0.001 0.104 -0.105 1.276 3.793 0.025
H2 #15 C5 #10 3.872 -0.024 0.019 -0.043 -1.822 3.793 0.025
H2 #15 C6 #11 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025
H6 #16 CL1 #1 2.855 0.580 1.157 -0.577 -2.276 3.713 0.053
H6 #16 CL3 #3 3.381 -0.024 0.169 -0.193 -4.210 3.713 0.053
H6 #16 C2 #7 3.431 -0.009 0.086 -0.094 -1.610 3.793 0.025
H6 #16 C3 #8 3.918 -0.024 0.016 -0.040 2.222 3.793 0.025
H6 #16 C4 #9 3.406 -0.005 0.094 -0.099 1.265 3.793 0.025
H6 #16 C8 #13 2.932 0.120 0.332 -0.212 6.195 3.599 0.028
H6 #16 C9 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H1 #17 CL2 #2 2.913 -0.027 0.011 -0.038 -7.339 2.681 0.032
H1 #17 C3 #8 2.841 0.079 0.282 -0.203 5.642 3.403 0.031
H1 #17 C5 #10 3.250 -0.028 0.056 -0.085 -4.007 3.403 0.031
H1 #17 C8 #13 3.347 -0.032 0.025 -0.057 13.416 3.276 0.033
H91 #18 CL3 #3 2.937 0.378 0.859 -0.481 0.000 3.713 0.053
H91 #18 O1 #4 2.918 0.000 0.155 -0.155 0.000 3.280 0.036
H91 #18 C5 #10 3.486 -0.014 0.071 -0.085 0.000 3.793 0.025
H91 #18 C7 #12 2.806 0.285 0.578 -0.293 0.000 3.633 0.027
H92 #19 CL3 #3 3.708 -0.053 0.053 -0.106 0.000 3.713 0.053
H92 #19 O1 #4 3.324 -0.036 0.030 -0.066 0.000 3.280 0.036
H92 #19 N1 #5 3.463 -0.029 0.043 -0.072 0.000 3.563 0.030
H92 #19 C4 #9 3.482 -0.014 0.072 -0.086 0.000 3.793 0.025
H92 #19 C5 #10 2.789 0.491 0.850 -0.359 0.000 3.793 0.025
H92 #19 C6 #11 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025
H92 #19 C7 #12 2.773 0.338 0.654 -0.316 0.000 3.633 0.027
H93 #20 CL3 #3 2.963 0.326 0.780 -0.454 0.000 3.713 0.053
H93 #20 C4 #9 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025
H93 #20 C5 #10 2.846 0.381 0.696 -0.316 0.000 3.793 0.025
H93 #20 C6 #11 3.101 0.098 0.280 -0.182 0.000 3.793 0.025
H93 #20 C7 #12 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027
H93 #20 H6 #16 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL 981051409
New Structure Name/Conformational Index: DEDSIO
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
I1 #1 I N1 #2 NC=O O1 #3 O=CN C1 #4 C=ON
C2 #5 CR4R C3 #6 CR4R C4 #7 CR C5 #8 CSP
C6 #9 CSP C7 #10 COO O2 #11 O=CO O3 #12 OC=O
C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR
H21 #17 HC H22 #18 HC H3 #19 HC H41 #20 HC
H42 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
H101 #25 HC H102 #26 HC H103 #27 HC H111 #28 HC
H112 #29 HC H113 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
I1 #1 14 N1 #2 10 O1 #3 7 C1 #4 3
C2 #5 20 C3 #6 20 C4 #7 1 C5 #8 4
C6 #9 4 C7 #10 3 O2 #11 7 O3 #12 6
C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1
H21 #17 5 H22 #18 5 H3 #19 5 H41 #20 5
H42 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
H101 #25 5 H102 #26 5 H103 #27 5 H111 #28 5
H112 #29 5 H113 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
I1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 O2 #11 0.000 O3 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000
H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000
H112 #29 0.000 H113 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
I1 #1 -0.190 N1 #2 -0.329 O1 #3 -0.570 C1 #4 0.577
C2 #5 0.053 C3 #6 0.225 C4 #7 0.190 C5 #8 0.044
C6 #9 -0.105 C7 #10 0.825 O2 #11 -0.570 O3 #12 -0.430
C8 #13 0.280 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000
H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000
H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000
H112 #29 0.000 H113 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 1.32069
Bond Stretching 1.74275
Angle Bending 9.34571
Out-of-Plane Bending -0.09838
Stretch-Bend -0.08214
Bond Torsion
Rotatable Bonds 1.00115
Ring Bonds 1.49736
Total Torsion 2.49851
Nonbonded
vdW Repulsion 38.73143
vdW Attraction -26.23575
Net vdW 12.49568
Electrostatic -24.58144
RMS gradient = 3.14E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
I1 #1 C4 #7 14 1 0 2.131 2.090 0.041 0.190 1.706
N1 #2 C1 #4 10 3 0 1.369 1.369 0.000 0.000 5.829
N1 #2 C3 #6 10 20 0 1.480 1.456 0.024 0.165 4.240
N1 #2 C5 #8 10 4 0 1.348 1.345 0.003 0.003 6.824
O1 #3 C1 #4 7 3 0 1.210 1.222 -0.012 0.148 12.950
C1 #4 C2 #5 3 20 0 1.535 1.530 0.005 0.005 3.298
C2 #5 C3 #6 20 20 0 1.544 1.526 0.018 0.079 3.663
C2 #5 H21 #17 20 5 0 1.092 1.093 -0.001 0.001 4.852
C2 #5 H22 #18 20 5 0 1.093 1.093 0.000 0.000 4.852
C3 #6 C4 #7 20 1 0 1.527 1.504 0.023 0.175 4.650
C3 #6 H3 #19 20 5 0 1.101 1.093 0.008 0.020 4.852
C4 #7 H41 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #7 H42 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #8 C6 #9 4 4 0 1.200 1.200 0.000 0.000 15.206
C6 #9 C7 #10 4 3 1 1.438 1.438 0.000 0.000 5.135
C7 #10 O2 #11 3 7 0 1.220 1.222 -0.002 0.003 12.950
C7 #10 O3 #12 3 6 0 1.354 1.355 -0.001 0.001 5.801
O3 #12 C8 #13 6 1 0 1.450 1.418 0.032 0.339 5.047
C8 #13 C9 #14 1 1 0 1.533 1.508 0.025 0.178 4.258
C8 #13 C10 #15 1 1 0 1.536 1.508 0.028 0.231 4.258
C8 #13 C11 #16 1 1 0 1.533 1.508 0.025 0.179 4.258
C9 #14 H91 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #14 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #14 H93 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #15 H101 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #15 H102 #26 1 5 0 1.096 1.093 0.003 0.004 4.766
C10 #15 H103 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #16 H111 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #16 H112 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #16 H113 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.7427
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 3 10 20 4 94.071 93.349 0.722 0.016 1.371
C1 N1 #2 C5 3 10 4 0 131.750 130.236 1.514 0.043 0.864
C3 N1 #2 C5 20 10 4 0 133.359 131.702 1.657 0.049 0.816
N1 C1 #4 O1 10 3 7 0 132.098 127.152 4.946 0.470 0.907
N1 C1 #4 C2 10 3 20 4 92.420 92.724 -0.304 0.003 1.338
O1 C1 #4 C2 7 3 20 0 135.476 129.492 5.984 0.536 0.713
C1 C2 #5 C3 3 20 20 4 85.343 88.961 -3.618 0.448 1.524
C1 C2 #5 H21 3 20 5 0 113.904 112.989 0.915 0.011 0.624
C1 C2 #5 H22 3 20 5 0 113.688 112.989 0.699 0.007 0.624
C3 C2 #5 H21 20 20 5 0 117.490 113.940 3.550 0.152 0.564
C3 C2 #5 H22 20 20 5 0 114.972 113.940 1.032 0.013 0.564
H21 C2 #5 H22 5 20 5 0 109.706 109.107 0.599 0.003 0.439
N1 C3 #6 C2 10 20 20 4 87.930 87.497 0.433 0.006 1.468
N1 C3 #6 C4 10 20 1 0 114.776 110.057 4.719 0.519 1.100
N1 C3 #6 H3 10 20 5 0 109.832 112.010 -2.178 0.070 0.663
C2 C3 #6 C4 20 20 1 0 122.189 113.313 8.876 0.813 0.502
C2 C3 #6 H3 20 20 5 0 111.392 113.940 -2.548 0.082 0.564
C4 C3 #6 H3 1 20 5 0 108.995 114.057 -5.062 0.243 0.417
I1 C4 #7 C3 14 1 20 0 114.495 107.718 6.777 0.979 1.021
I1 C4 #7 H41 14 1 5 0 108.623 113.019 -4.396 0.222 0.508
I1 C4 #7 H42 14 1 5 0 108.948 113.019 -4.071 0.190 0.508
C3 C4 #7 H41 20 1 5 0 108.789 111.000 -2.211 0.077 0.706
C3 C4 #7 H42 20 1 5 0 109.400 111.000 -1.600 0.040 0.706
H41 C4 #7 H42 5 1 5 0 106.264 108.836 -2.572 0.076 0.516
N1 C5 #8 C6 10 4 4 0 179.591 180.000 -0.409 0.002 0.486
C5 C6 #9 C7 4 4 3 1 179.717 180.000 -0.283 0.001 0.427
C6 C7 #10 O2 4 3 7 1 120.647 120.852 -0.205 0.001 1.126
C6 C7 #10 O3 4 3 6 1 111.849 111.750 0.099 0.000 1.269
O2 C7 #10 O3 7 3 6 0 127.504 124.425 3.079 0.235 1.155
C7 O3 #12 C8 3 6 1 0 120.607 108.055 12.552 2.909 0.923
O3 C8 #13 C9 6 1 1 0 111.278 108.133 3.145 0.210 0.992
O3 C8 #13 C10 6 1 1 0 104.776 108.133 -3.357 0.251 0.992
O3 C8 #13 C11 6 1 1 0 111.282 108.133 3.149 0.211 0.992
C9 C8 #13 C10 1 1 1 0 108.650 109.608 -0.958 0.017 0.851
C9 C8 #13 C11 1 1 1 0 111.898 109.608 2.290 0.096 0.851
C10 C8 #13 C11 1 1 1 0 108.642 109.608 -0.966 0.018 0.851
C8 C9 #14 H91 1 1 5 0 111.335 110.549 0.786 0.009 0.636
C8 C9 #14 H92 1 1 5 0 110.773 110.549 0.224 0.001 0.636
C8 C9 #14 H93 1 1 5 0 111.924 110.549 1.375 0.026 0.636
H91 C9 #14 H92 5 1 5 0 108.548 108.836 -0.288 0.001 0.516
H91 C9 #14 H93 5 1 5 0 107.408 108.836 -1.428 0.023 0.516
H92 C9 #14 H93 5 1 5 0 106.650 108.836 -2.186 0.055 0.516
C8 C10 #15 H101 1 1 5 0 111.824 110.549 1.275 0.022 0.636
C8 C10 #15 H102 1 1 5 0 110.812 110.549 0.263 0.001 0.636
C8 C10 #15 H103 1 1 5 0 110.823 110.549 0.274 0.001 0.636
H101 C10 #15 H102 5 1 5 0 108.412 108.836 -0.424 0.002 0.516
H101 C10 #15 H103 5 1 5 0 108.413 108.836 -0.423 0.002 0.516
H102 C10 #15 H103 5 1 5 0 106.360 108.836 -2.476 0.071 0.516
C8 C11 #16 H111 1 1 5 0 111.920 110.549 1.371 0.026 0.636
C8 C11 #16 H112 1 1 5 0 111.333 110.549 0.784 0.009 0.636
C8 C11 #16 H113 1 1 5 0 110.782 110.549 0.233 0.001 0.636
H111 C11 #16 H112 5 1 5 0 107.404 108.836 -1.432 0.023 0.516
H111 C11 #16 H113 5 1 5 0 106.652 108.836 -2.184 0.055 0.516
H112 C11 #16 H113 5 1 5 0 108.547 108.836 -0.289 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 9.3457
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C3 3 10 20 4 94.071 0.722 0.000 0.000 0.300
C3 N1 #2 C1 20 10 3 4 94.071 0.722 0.024 0.013 0.300
C1 N1 #2 C5 3 10 4 0 131.750 1.514 0.000 0.000 0.300
C5 N1 #2 C1 4 10 3 0 131.750 1.514 0.003 0.003 0.300
C3 N1 #2 C5 20 10 4 0 133.359 1.657 0.024 0.030 0.300
C5 N1 #2 C3 4 10 20 0 133.359 1.657 0.003 0.003 0.300
N1 C1 #4 O1 10 3 7 0 132.098 4.946 0.000 0.002 0.353
O1 C1 #4 N1 7 3 10 0 132.098 4.946 -0.012 -0.119 0.771
N1 C1 #4 C2 10 3 20 4 92.420 -0.304 0.000 0.000 0.300
C2 C1 #4 N1 20 3 10 4 92.420 -0.304 0.005 -0.001 0.300
O1 C1 #4 C2 7 3 20 0 135.476 5.984 -0.012 -0.162 0.865
C2 C1 #4 O1 20 3 7 0 135.476 5.984 0.005 -0.012 -0.181
C1 C2 #5 C3 3 20 20 4 85.343 -3.618 0.005 -0.025 0.607
C3 C2 #5 C1 20 20 3 4 85.343 -3.618 0.018 -0.070 0.437
C1 C2 #5 H21 3 20 5 0 113.904 0.915 0.005 -0.001 -0.049
H21 C2 #5 C1 5 20 3 0 113.904 0.915 -0.001 -0.001 0.171
C1 C2 #5 H22 3 20 5 0 113.688 0.699 0.005 0.000 -0.049
H22 C2 #5 C1 5 20 3 0 113.688 0.699 0.000 0.000 0.171
C3 C2 #5 H21 20 20 5 0 117.490 3.550 0.018 0.012 0.079
H21 C2 #5 C3 5 20 20 0 117.490 3.550 -0.001 -0.001 0.101
C3 C2 #5 H22 20 20 5 0 114.972 1.032 0.018 0.004 0.079
H22 C2 #5 C3 5 20 20 0 114.972 1.032 0.000 0.000 0.101
H21 C2 #5 H22 5 20 5 0 109.706 0.599 -0.001 0.000 0.182
H22 C2 #5 H21 5 20 5 0 109.706 0.599 0.000 0.000 0.182
N1 C3 #6 C2 10 20 20 4 87.930 0.433 0.024 0.008 0.300
C2 C3 #6 N1 20 20 10 4 87.930 0.433 0.018 0.006 0.300
N1 C3 #6 C4 10 20 1 0 114.776 4.719 0.024 0.085 0.300
C4 C3 #6 N1 1 20 10 0 114.776 4.719 0.023 0.083 0.300
N1 C3 #6 H3 10 20 5 0 109.832 -2.178 0.024 -0.039 0.300
H3 C3 #6 N1 5 20 10 0 109.832 -2.178 0.008 -0.004 0.100
C2 C3 #6 C4 20 20 1 0 122.189 8.876 0.018 0.002 0.004
C4 C3 #6 C2 1 20 20 0 122.189 8.876 0.023 0.093 0.179
C2 C3 #6 H3 20 20 5 0 111.392 -2.548 0.018 -0.009 0.079
H3 C3 #6 C2 5 20 20 0 111.392 -2.548 0.008 -0.005 0.101
C4 C3 #6 H3 1 20 5 0 108.995 -5.062 0.023 -0.086 0.290
H3 C3 #6 C4 5 20 1 0 108.995 -5.062 0.008 -0.009 0.098
I1 C4 #7 C3 14 1 20 0 114.495 6.777 0.041 0.349 0.500
C3 C4 #7 I1 20 1 14 0 114.495 6.777 0.023 0.119 0.300
I1 C4 #7 H41 14 1 5 0 108.623 -4.396 0.041 -0.158 0.350
H41 C4 #7 I1 5 1 14 0 108.623 -4.396 0.003 -0.002 0.050
I1 C4 #7 H42 14 1 5 0 108.948 -4.071 0.041 -0.147 0.350
H42 C4 #7 I1 5 1 14 0 108.948 -4.071 0.003 -0.002 0.050
C3 C4 #7 H41 20 1 5 0 108.789 -2.211 0.023 -0.042 0.327
H41 C4 #7 C3 5 1 20 0 108.789 -2.211 0.003 -0.001 0.069
C3 C4 #7 H42 20 1 5 0 109.400 -1.600 0.023 -0.031 0.327
H42 C4 #7 C3 5 1 20 0 109.400 -1.600 0.003 -0.001 0.069
H41 C4 #7 H42 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115
H42 C4 #7 H41 5 1 5 0 106.264 -2.572 0.003 -0.003 0.115
C6 C7 #10 O2 4 3 7 1 120.647 -0.205 0.000 0.000 0.300
O2 C7 #10 C6 7 3 4 1 120.647 -0.205 -0.002 0.000 0.300
C6 C7 #10 O3 4 3 6 1 111.849 0.099 0.000 0.000 0.300
O3 C7 #10 C6 6 3 4 1 111.849 0.099 -0.001 0.000 0.300
O2 C7 #10 O3 7 3 6 0 127.504 3.079 -0.002 -0.008 0.578
O3 C7 #10 O2 6 3 7 0 127.504 3.079 -0.001 -0.004 0.494
C7 O3 #12 C8 3 6 1 0 120.607 12.552 -0.001 -0.009 0.252
C8 O3 #12 C7 1 6 3 0 120.607 12.552 0.032 -0.152 -0.153
O3 C8 #13 C9 6 1 1 0 111.278 3.145 0.032 0.104 0.417
C9 C8 #13 O3 1 1 6 0 111.278 3.145 0.025 0.034 0.173
O3 C8 #13 C10 6 1 1 0 104.776 -3.357 0.032 -0.111 0.417
C10 C8 #13 O3 1 1 6 0 104.776 -3.357 0.028 -0.041 0.173
O3 C8 #13 C11 6 1 1 0 111.282 3.149 0.032 0.104 0.417
C11 C8 #13 O3 1 1 6 0 111.282 3.149 0.025 0.034 0.173
C9 C8 #13 C10 1 1 1 0 108.650 -0.958 0.025 -0.012 0.206
C10 C8 #13 C9 1 1 1 0 108.650 -0.958 0.028 -0.014 0.206
C9 C8 #13 C11 1 1 1 0 111.898 2.290 0.025 0.029 0.206
C11 C8 #13 C9 1 1 1 0 111.898 2.290 0.025 0.029 0.206
C10 C8 #13 C11 1 1 1 0 108.642 -0.966 0.028 -0.014 0.206
C11 C8 #13 C10 1 1 1 0 108.642 -0.966 0.025 -0.012 0.206
C8 C9 #14 H91 1 1 5 0 111.335 0.786 0.025 0.011 0.227
H91 C9 #14 C8 5 1 1 0 111.335 0.786 0.002 0.000 0.070
C8 C9 #14 H92 1 1 5 0 110.773 0.224 0.025 0.003 0.227
H92 C9 #14 C8 5 1 1 0 110.773 0.224 0.003 0.000 0.070
C8 C9 #14 H93 1 1 5 0 111.924 1.375 0.025 0.019 0.227
H93 C9 #14 C8 5 1 1 0 111.924 1.375 0.001 0.000 0.070
H91 C9 #14 H92 5 1 5 0 108.548 -0.288 0.002 0.000 0.115
H92 C9 #14 H91 5 1 5 0 108.548 -0.288 0.003 0.000 0.115
H91 C9 #14 H93 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 107.408 -1.428 0.001 0.000 0.115
H92 C9 #14 H93 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115
H93 C9 #14 H92 5 1 5 0 106.650 -2.186 0.001 -0.001 0.115
C8 C10 #15 H101 1 1 5 0 111.824 1.275 0.028 0.021 0.227
H101 C10 #15 C8 5 1 1 0 111.824 1.275 0.002 0.000 0.070
C8 C10 #15 H102 1 1 5 0 110.812 0.263 0.028 0.004 0.227
H102 C10 #15 C8 5 1 1 0 110.812 0.263 0.003 0.000 0.070
C8 C10 #15 H103 1 1 5 0 110.823 0.274 0.028 0.004 0.227
H103 C10 #15 C8 5 1 1 0 110.823 0.274 0.003 0.000 0.070
H101 C10 #15 H102 5 1 5 0 108.412 -0.424 0.002 0.000 0.115
H102 C10 #15 H101 5 1 5 0 108.412 -0.424 0.003 0.000 0.115
H101 C10 #15 H103 5 1 5 0 108.413 -0.423 0.002 0.000 0.115
H103 C10 #15 H101 5 1 5 0 108.413 -0.423 0.003 0.000 0.115
H102 C10 #15 H103 5 1 5 0 106.360 -2.476 0.003 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 106.360 -2.476 0.003 -0.002 0.115
C8 C11 #16 H111 1 1 5 0 111.920 1.371 0.025 0.019 0.227
H111 C11 #16 C8 5 1 1 0 111.920 1.371 0.001 0.000 0.070
C8 C11 #16 H112 1 1 5 0 111.333 0.784 0.025 0.011 0.227
H112 C11 #16 C8 5 1 1 0 111.333 0.784 0.002 0.000 0.070
C8 C11 #16 H113 1 1 5 0 110.782 0.233 0.025 0.003 0.227
H113 C11 #16 C8 5 1 1 0 110.782 0.233 0.003 0.000 0.070
H111 C11 #16 H112 5 1 5 0 107.404 -1.432 0.001 -0.001 0.115
H112 C11 #16 H111 5 1 5 0 107.404 -1.432 0.002 -0.001 0.115
H111 C11 #16 H113 5 1 5 0 106.652 -2.184 0.001 -0.001 0.115
H113 C11 #16 H111 5 1 5 0 106.652 -2.184 0.003 -0.002 0.115
H112 C11 #16 H113 5 1 5 0 108.547 -0.289 0.002 0.000 0.115
H113 C11 #16 H112 5 1 5 0 108.547 -0.289 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0821
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C3 C5 #8 3 10 20 4 -7.116 -0.022 -0.020
C1 N1 C5 C3 #6 3 10 4 20 9.534 -0.040 -0.020
C3 N1 C5 C1 #4 20 10 4 3 -9.786 -0.042 -0.020
N1 C1 O1 C2 #5 10 3 7 20 -0.855 0.002 0.129
N1 C1 C2 O1 #3 10 3 20 7 0.635 0.001 0.129
O1 C1 C2 N1 #2 7 3 20 10 -0.905 0.002 0.129
C6 C7 O2 O3 #12 4 3 7 6 0.129 0.000 0.130
C6 C7 O3 O2 #11 4 3 6 7 -0.120 0.000 0.130
O2 C7 O3 C6 #9 7 3 6 4 0.140 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0984
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
I1 C4 #7 C3 #6 N1 14 1 20 10 0 53.435 0.010 0.000 0.000 0.350
I1 C4 #7 C3 #6 C2 14 1 20 20 0 -50.659 0.021 0.000 0.000 0.350
I1 C4 #7 C3 #6 H3 14 1 20 5 0 177.081 0.002 0.000 0.000 0.350
N1 C1 #4 C2 #5 C3 10 3 20 20 4 -3.675 -0.297 0.000 0.000 -0.300
N1 C1 #4 C2 #5 H21 10 3 20 5 0 114.390 -0.294 0.000 0.000 -0.300
N1 C1 #4 C2 #5 H22 10 3 20 5 0 -118.940 -0.300 0.000 0.000 -0.300
N1 C3 #6 C2 #5 C1 10 20 20 3 4 3.400 0.000 0.000 0.000 0.000
N1 C3 #6 C2 #5 H21 10 20 20 5 0 -111.176 0.190 0.000 0.000 0.200
N1 C3 #6 C2 #5 H22 10 20 20 5 0 117.399 0.199 0.000 0.000 0.200
N1 C3 #6 C4 #7 H41 10 20 1 5 0 175.150 0.006 0.000 0.000 0.350
N1 C3 #6 C4 #7 H42 10 20 1 5 0 -69.164 0.020 0.000 0.000 0.350
O1 C1 #4 N1 #2 C3 7 3 10 20 0 -175.313 0.040 0.000 6.000 0.000
O1 C1 #4 N1 #2 C5 7 3 10 4 0 -4.872 0.043 0.000 6.000 0.000
O1 C1 #4 C2 #5 C3 7 3 20 20 0 175.419 0.000 0.000 0.000 0.000
O1 C1 #4 C2 #5 H21 7 3 20 5 0 -66.516 -0.004 0.000 0.000 -0.131
O1 C1 #4 C2 #5 H22 7 3 20 5 0 60.154 0.000 0.000 0.000 -0.131
C1 N1 #2 C3 #6 C2 3 10 20 20 4 -3.808 0.000 0.000 0.000 0.000
C1 N1 #2 C3 #6 C4 3 10 20 1 0 -128.586 0.000 0.000 0.000 0.000
C1 N1 #2 C3 #6 H3 3 10 20 5 0 108.215 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 3 20 20 1 0 121.613 0.200 0.000 0.000 0.200
C1 C2 #5 C3 #6 H3 3 20 20 5 0 -107.115 0.074 0.000 0.000 0.083
C2 C1 #4 N1 #2 C3 20 3 10 20 4 3.831 0.027 0.000 6.000 0.000
C2 C1 #4 N1 #2 C5 20 3 10 4 0 174.272 0.060 0.000 6.000 0.000
C2 C3 #6 N1 #2 C5 20 20 10 4 0 -173.997 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 H41 20 20 1 5 0 71.056 0.029 0.000 0.000 0.361
C2 C3 #6 C4 #7 H42 20 20 1 5 0 -173.258 0.011 0.000 0.000 0.361
C4 C3 #6 N1 #2 C5 1 20 10 4 0 61.224 0.000 0.000 0.000 0.000
C4 C3 #6 C2 #5 H21 1 20 20 5 0 7.037 0.403 0.067 0.081 0.347
C4 C3 #6 C2 #5 H22 1 20 20 5 0 -124.388 0.412 0.067 0.081 0.347
C5 N1 #2 C3 #6 H3 4 10 20 5 0 -61.975 0.000 0.000 0.000 0.000
C6 C7 #10 O3 #12 C8 4 3 6 1 2 -179.999 0.000 0.000 5.500 0.000
C7 O3 #12 C8 #13 C9 3 6 1 1 0 -62.821 -0.397 -0.547 0.000 0.320
C7 O3 #12 C8 #13 C10 3 6 1 1 0 179.944 0.000 -0.547 0.000 0.320
C7 O3 #12 C8 #13 C11 3 6 1 1 0 62.716 -0.397 -0.547 0.000 0.320
O2 C7 #10 O3 #12 C8 7 3 6 1 0 0.152 -0.253 0.682 7.184 -0.935
O3 C8 #13 C9 #14 H91 6 1 1 5 0 -170.865 0.039 -0.654 1.072 0.279
O3 C8 #13 C9 #14 H92 6 1 1 5 0 -49.974 0.110 -0.654 1.072 0.279
O3 C8 #13 C9 #14 H93 6 1 1 5 0 68.908 0.503 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H101 6 1 1 5 0 179.994 0.000 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H102 6 1 1 5 0 58.917 0.291 -0.654 1.072 0.279
O3 C8 #13 C10 #15 H103 6 1 1 5 0 -58.920 0.291 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H111 6 1 1 5 0 -68.903 0.503 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H112 6 1 1 5 0 170.879 0.038 -0.654 1.072 0.279
O3 C8 #13 C11 #16 H113 6 1 1 5 0 49.985 0.110 -0.654 1.072 0.279
C9 C8 #13 C10 #15 H101 1 1 1 5 0 60.973 -0.007 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H102 1 1 1 5 0 -60.104 0.005 0.639 -0.630 0.264
C9 C8 #13 C10 #15 H103 1 1 1 5 0 -177.941 0.000 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H111 1 1 1 5 0 56.288 0.063 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H112 1 1 1 5 0 -63.930 -0.046 0.639 -0.630 0.264
C9 C8 #13 C11 #16 H113 1 1 1 5 0 175.176 0.001 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H91 1 1 1 5 0 -56.011 0.068 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H92 1 1 1 5 0 64.880 -0.057 0.639 -0.630 0.264
C10 C8 #13 C9 #14 H93 1 1 1 5 0 -176.238 0.001 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H111 1 1 1 5 0 176.245 0.001 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H112 1 1 1 5 0 56.027 0.068 0.639 -0.630 0.264
C10 C8 #13 C11 #16 H113 1 1 1 5 0 -64.867 -0.057 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H91 1 1 1 5 0 63.941 -0.046 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H92 1 1 1 5 0 -175.168 0.001 0.639 -0.630 0.264
C11 C8 #13 C9 #14 H93 1 1 1 5 0 -56.286 0.063 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H101 1 1 1 5 0 -60.984 -0.007 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H102 1 1 1 5 0 177.939 0.000 0.639 -0.630 0.264
C11 C8 #13 C10 #15 H103 1 1 1 5 0 60.102 0.005 0.639 -0.630 0.264
H21 C2 #5 C3 #6 H3 5 20 20 5 0 138.309 0.334 0.000 0.000 0.424
H22 C2 #5 C3 #6 H3 5 20 20 5 0 6.884 0.410 0.000 0.000 0.424
H3 C3 #6 C4 #7 H41 5 20 1 5 0 -61.204 0.000 0.000 0.000 0.344
H3 C3 #6 C4 #7 H42 5 20 1 5 0 54.482 0.007 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 2.4985
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-11.085 12.496 38.731 -26.236 -24.581 1.001
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 I1 #1 3.413 1.599 3.326 -1.727 4.496 4.394 0.168
O1 #3 I1 #1 4.751 -0.105 0.037 -0.143 7.490 4.297 0.138
C1 #4 I1 #1 3.877 0.063 0.863 -0.799 -9.270 4.421 0.170
C2 #5 I1 #1 3.565 0.816 2.140 -1.324 -0.694 4.407 0.167
C3 #6 O1 #3 3.294 0.020 0.328 -0.308 -9.553 3.747 0.067
C4 #7 C1 #4 3.327 0.148 0.569 -0.421 8.086 3.961 0.068
C5 #8 I1 #1 4.035 -0.051 0.656 -0.707 -0.680 4.477 0.180
C5 #8 O1 #3 3.081 0.434 0.995 -0.561 -1.995 3.889 0.062
C5 #8 C2 #5 3.445 0.105 0.490 -0.385 0.166 4.053 0.067
C5 #8 C4 #7 3.294 0.299 0.813 -0.514 0.623 4.053 0.067
C6 #9 I1 #1 4.840 -0.150 0.065 -0.215 1.355 4.477 0.180
C6 #9 O1 #3 4.010 -0.059 0.042 -0.101 4.895 3.889 0.062
C6 #9 C1 #4 3.609 0.006 0.301 -0.295 -4.123 4.073 0.067
C6 #9 C2 #5 4.644 -0.043 0.011 -0.055 -0.394 4.053 0.067
C6 #9 C3 #6 3.721 -0.038 0.195 -0.234 -1.560 4.053 0.067
C6 #9 C4 #7 4.220 -0.063 0.040 -0.103 -1.551 4.053 0.067
C7 #10 N1 #2 3.986 -0.069 0.060 -0.129 -16.749 3.938 0.070
O2 #11 C5 #8 3.424 0.016 0.300 -0.284 -1.798 3.889 0.062
O3 #12 C5 #8 3.386 0.049 0.373 -0.324 -1.371 3.909 0.064
C8 #13 C6 #9 3.684 -0.029 0.220 -0.249 -1.961 4.053 0.067
C8 #13 O2 #11 2.849 0.863 1.649 -0.786 -13.713 3.747 0.067
C9 #14 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067
C9 #14 C7 #10 3.023 0.832 1.613 -0.780 0.000 3.961 0.068
C9 #14 O2 #11 3.055 0.279 0.781 -0.501 0.000 3.747 0.067
C10 #15 C6 #9 4.640 -0.044 0.011 -0.055 0.000 4.053 0.067
C10 #15 C7 #10 3.665 -0.045 0.180 -0.225 0.000 3.961 0.068
C10 #15 O2 #11 4.315 -0.042 0.010 -0.053 0.000 3.747 0.067
C11 #16 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067
C11 #16 C7 #10 3.023 0.836 1.617 -0.781 0.000 3.961 0.068
C11 #16 O2 #11 3.055 0.278 0.779 -0.501 0.000 3.747 0.067
H21 #17 I1 #1 3.188 0.702 1.336 -0.634 0.000 4.198 0.053
H21 #17 N1 #2 2.852 0.175 0.427 -0.252 0.000 3.563 0.030
H21 #17 O1 #3 3.017 -0.022 0.103 -0.125 0.000 3.280 0.036
H21 #17 C4 #7 2.883 0.163 0.400 -0.237 0.000 3.599 0.028
H22 #18 I1 #1 4.585 -0.043 0.017 -0.060 0.000 4.198 0.053
H22 #18 N1 #2 2.886 0.142 0.375 -0.234 0.000 3.563 0.030
H22 #18 O1 #3 2.987 -0.016 0.117 -0.133 0.000 3.280 0.036
H22 #18 C4 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H3 #19 I1 #1 4.067 -0.051 0.080 -0.131 0.000 4.198 0.053
H3 #19 C1 #4 2.761 0.357 0.682 -0.325 0.000 3.633 0.027
H3 #19 C5 #8 2.966 0.191 0.425 -0.235 0.000 3.763 0.025
H3 #19 C6 #9 3.958 -0.023 0.013 -0.036 0.000 3.763 0.025
H3 #19 H21 #17 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H3 #19 H22 #18 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H41 #20 N1 #2 3.452 -0.029 0.044 -0.073 0.000 3.563 0.030
H41 #20 C2 #5 3.034 0.055 0.225 -0.170 0.000 3.599 0.028
H41 #20 H21 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H41 #20 H3 #19 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H42 #21 N1 #2 2.863 0.164 0.410 -0.246 0.000 3.563 0.030
H42 #21 C2 #5 3.581 -0.028 0.030 -0.058 0.000 3.599 0.028
H42 #21 C5 #8 3.189 0.043 0.190 -0.147 0.000 3.763 0.025
H42 #21 C6 #9 3.866 -0.024 0.018 -0.042 0.000 3.763 0.025
H42 #21 H3 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H91 #22 O3 #12 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035
H91 #22 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028
H91 #22 C11 #16 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H92 #23 C7 #10 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027
H92 #23 O2 #11 3.474 -0.032 0.017 -0.050 0.000 3.280 0.036
H92 #23 O3 #12 2.662 0.207 0.507 -0.299 0.000 3.325 0.035
H92 #23 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H92 #23 C11 #16 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H93 #24 C7 #10 2.874 0.197 0.449 -0.251 0.000 3.633 0.027
H93 #24 O2 #11 2.487 0.486 0.920 -0.434 0.000 3.280 0.036
H93 #24 O3 #12 2.820 0.058 0.264 -0.206 0.000 3.325 0.035
H93 #24 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H93 #24 C11 #16 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H101 #25 O3 #12 3.346 -0.035 0.032 -0.068 0.000 3.325 0.035
H101 #25 C9 #14 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H101 #25 C11 #16 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H101 #25 H91 #22 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H102 #26 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #26 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035
H102 #26 C9 #14 2.741 0.356 0.683 -0.328 0.000 3.599 0.028
H102 #26 C11 #16 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H102 #26 H91 #22 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H102 #26 H92 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H103 #27 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H103 #27 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035
H103 #27 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H103 #27 C11 #16 2.741 0.356 0.683 -0.328 0.000 3.599 0.028
H111 #28 C7 #10 2.873 0.198 0.450 -0.252 0.000 3.633 0.027
H111 #28 O2 #11 2.488 0.485 0.919 -0.434 0.000 3.280 0.036
H111 #28 O3 #12 2.821 0.058 0.264 -0.206 0.000 3.325 0.035
H111 #28 C9 #14 2.787 0.281 0.575 -0.295 0.000 3.599 0.028
H111 #28 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H111 #28 H93 #24 2.586 0.013 0.119 -0.106 0.000 2.970 0.022
H112 #29 O3 #12 3.410 -0.034 0.026 -0.060 0.000 3.325 0.035
H112 #29 C9 #14 2.838 0.212 0.475 -0.262 0.000 3.599 0.028
H112 #29 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028
H112 #29 H91 #22 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022
H112 #29 H101 #25 2.528 0.032 0.155 -0.123 0.000 2.970 0.022
H112 #29 H103 #27 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H113 #30 C7 #10 3.239 -0.001 0.115 -0.116 0.000 3.633 0.027
H113 #30 O2 #11 3.475 -0.032 0.017 -0.049 0.000 3.280 0.036
H113 #30 O3 #12 2.662 0.207 0.506 -0.299 0.000 3.325 0.035
H113 #30 C9 #14 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H113 #30 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H113 #30 H103 #27 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR 981051409
New Structure Name/Conformational Index: DEFGIE
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OXN O2 #2 O=CN N1 #3 NC=C N2 #4 N=N
N3 #5 N2OX N4 #6 NC=O C1 #7 CB C2 #8 CB
C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB
C7 #13 CR C8 #14 C=ON H1 #15 HNCC H2 #16 HC
H3 #17 HC H41 #18 HNCO H42 #19 HNCO H5 #20 HC
H6 #21 HC H71 #22 HC H72 #23 HC H73 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 7 N1 #3 40 N2 #4 9
N3 #5 67 N4 #6 10 C1 #7 37 C2 #8 37
C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37
C7 #13 1 C8 #14 3 H1 #15 28 H2 #16 5
H3 #17 5 H41 #18 28 H42 #19 28 H5 #20 5
H6 #21 5 H71 #22 5 H72 #23 5 H73 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000
H3 #17 0.000 H41 #18 0.000 H42 #19 0.000 H5 #20 0.000
H6 #21 0.000 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.633 O2 #2 -0.570 N1 #3 -0.458 N2 #4 -0.249
N3 #5 0.741 N4 #6 -0.800 C1 #7 0.100 C2 #8 -0.150
C3 #9 -0.150 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150
C7 #13 0.099 C8 #14 0.544 H1 #15 0.400 H2 #16 0.150
H3 #17 0.150 H41 #18 0.370 H42 #19 0.370 H5 #20 0.150
H6 #21 0.150 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.40443
Bond Stretching 2.26123
Angle Bending 5.67744
Out-of-Plane Bending -0.88802
Stretch-Bend 0.49257
Bond Torsion
Rotatable Bonds 9.42538
Ring Bonds 0.21690
Total Torsion 9.64227
Nonbonded
vdW Repulsion 47.91587
vdW Attraction -22.31444
Net vdW 25.60143
Electrostatic -12.38249
RMS gradient = 3.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N3 #5 32 67 0 1.281 1.269 0.012 0.075 7.926
O2 #2 C8 #14 7 3 0 1.224 1.222 0.002 0.005 12.950
N1 #3 N2 #4 40 9 0 1.368 1.352 0.016 0.078 4.382
N1 #3 C1 #7 40 37 0 1.405 1.398 0.007 0.024 6.168
N1 #3 H1 #15 40 28 0 1.025 1.018 0.007 0.026 6.576
N2 #4 N3 #5 9 67 0 1.278 1.258 0.020 0.192 6.752
N3 #5 C7 #13 67 1 0 1.466 1.459 0.007 0.014 4.188
N4 #6 C8 #14 10 3 0 1.368 1.369 -0.001 0.001 5.829
N4 #6 H41 #18 10 28 0 1.012 1.015 -0.003 0.003 6.663
N4 #6 H42 #19 10 28 0 1.009 1.015 -0.006 0.015 6.663
C1 #7 C2 #8 37 37 0 1.401 1.374 0.027 0.280 5.573
C1 #7 C6 #12 37 37 0 1.401 1.374 0.027 0.286 5.573
C2 #8 C3 #9 37 37 0 1.399 1.374 0.025 0.241 5.573
C2 #8 H2 #16 37 5 0 1.088 1.084 0.004 0.005 5.306
C3 #9 C4 #10 37 37 0 1.398 1.374 0.024 0.226 5.573
C3 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #10 C5 #11 37 37 0 1.398 1.374 0.024 0.224 5.573
C4 #10 C8 #14 37 3 1 1.487 1.457 0.030 0.281 4.488
C5 #11 C6 #12 37 37 0 1.401 1.374 0.027 0.272 5.573
C5 #11 H5 #20 37 5 0 1.086 1.084 0.002 0.001 5.306
C6 #12 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #13 H71 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 H72 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #13 H73 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.2612
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #3 C1 9 40 37 0 119.090 112.751 6.339 1.041 1.236
N2 N1 #3 H1 9 40 28 0 113.562 112.549 1.013 0.017 0.774
C1 N1 #3 H1 37 40 28 0 115.811 110.288 5.523 0.426 0.662
N1 N2 #4 N3 40 9 67 0 111.170 108.056 3.114 0.320 1.538
O1 N3 #5 N2 32 67 9 0 125.237 125.531 -0.294 0.003 1.325
O1 N3 #5 C7 32 67 1 0 119.415 119.589 -0.174 0.001 1.233
N2 N3 #5 C7 9 67 1 0 115.336 115.581 -0.245 0.002 1.178
C8 N4 #6 H41 3 10 28 0 115.555 120.277 -4.722 0.290 0.575
C8 N4 #6 H42 3 10 28 0 122.086 120.277 1.809 0.041 0.575
H41 N4 #6 H42 28 10 28 0 117.210 115.630 1.580 0.024 0.435
N1 C1 #7 C2 40 37 37 0 119.178 121.633 -2.455 0.140 1.045
N1 C1 #7 C6 40 37 37 0 122.400 121.633 0.767 0.013 1.045
C2 C1 #7 C6 37 37 37 0 118.157 119.977 -1.820 0.049 0.669
C1 C2 #8 C3 37 37 37 0 120.992 119.977 1.015 0.015 0.669
C1 C2 #8 H2 37 37 5 0 120.291 120.571 -0.280 0.001 0.563
C3 C2 #8 H2 37 37 5 0 118.717 120.571 -1.854 0.043 0.563
C2 C3 #9 C4 37 37 37 0 120.285 119.977 0.308 0.001 0.669
C2 C3 #9 H3 37 37 5 0 119.559 120.571 -1.012 0.013 0.563
C4 C3 #9 H3 37 37 5 0 120.155 120.571 -0.416 0.002 0.563
C3 C4 #10 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669
C3 C4 #10 C8 37 37 3 1 118.393 114.475 3.918 0.261 0.798
C5 C4 #10 C8 37 37 3 1 122.302 114.475 7.827 1.013 0.798
C4 C5 #11 C6 37 37 37 0 120.050 119.977 0.073 0.000 0.669
C4 C5 #11 H5 37 37 5 0 121.273 120.571 0.702 0.006 0.563
C6 C5 #11 H5 37 37 5 0 118.644 120.571 -1.927 0.046 0.563
C1 C6 #12 C5 37 37 37 0 121.147 119.977 1.170 0.020 0.669
C1 C6 #12 H6 37 37 5 0 120.096 120.571 -0.475 0.003 0.563
C5 C6 #12 H6 37 37 5 0 118.753 120.571 -1.818 0.041 0.563
N3 C7 #13 H71 67 1 5 0 109.212 106.474 2.738 0.118 0.732
N3 C7 #13 H72 67 1 5 0 108.534 106.474 2.060 0.067 0.732
N3 C7 #13 H73 67 1 5 0 108.640 106.474 2.166 0.074 0.732
H71 C7 #13 H72 5 1 5 0 109.882 108.836 1.046 0.012 0.516
H71 C7 #13 H73 5 1 5 0 109.797 108.836 0.961 0.010 0.516
H72 C7 #13 H73 5 1 5 0 110.739 108.836 1.903 0.040 0.516
O2 C8 #14 N4 7 3 10 0 120.671 127.152 -6.481 0.873 0.907
O2 C8 #14 C4 7 3 37 1 121.761 119.968 1.793 0.051 0.734
N4 C8 #14 C4 10 3 37 1 117.538 112.495 5.043 0.592 1.101
TOTAL ANGLE STRAIN ENERGY = 5.6774
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #3 C1 9 40 37 0 119.090 6.339 0.016 0.076 0.300
C1 N1 #3 N2 37 40 9 0 119.090 6.339 0.007 0.036 0.300
N2 N1 #3 H1 9 40 28 0 113.562 1.013 0.016 0.012 0.300
H1 N1 #3 N2 28 40 9 0 113.562 1.013 0.007 0.002 0.100
C1 N1 #3 H1 37 40 28 0 115.811 5.523 0.007 0.044 0.423
H1 N1 #3 C1 28 40 37 0 115.811 5.523 0.007 0.019 0.186
N1 N2 #4 N3 40 9 67 0 111.170 3.114 0.016 0.037 0.300
N3 N2 #4 N1 67 9 40 0 111.170 3.114 0.020 0.048 0.300
O1 N3 #5 N2 32 67 9 0 125.237 -0.294 0.012 -0.003 0.300
N2 N3 #5 O1 9 67 32 0 125.237 -0.294 0.020 -0.004 0.300
O1 N3 #5 C7 32 67 1 0 119.415 -0.174 0.012 -0.002 0.300
C7 N3 #5 O1 1 67 32 0 119.415 -0.174 0.007 -0.001 0.300
N2 N3 #5 C7 9 67 1 0 115.336 -0.245 0.020 -0.004 0.300
C7 N3 #5 N2 1 67 9 0 115.336 -0.245 0.007 -0.001 0.300
C8 N4 #6 H41 3 10 28 0 115.555 -4.722 -0.001 0.002 0.137
H41 N4 #6 C8 28 10 3 0 115.555 -4.722 -0.003 0.002 0.066
C8 N4 #6 H42 3 10 28 0 122.086 1.809 -0.001 -0.001 0.137
H42 N4 #6 C8 28 10 3 0 122.086 1.809 -0.006 -0.002 0.066
H41 N4 #6 H42 28 10 28 0 117.210 1.580 -0.003 -0.001 0.081
H42 N4 #6 H41 28 10 28 0 117.210 1.580 -0.006 -0.002 0.081
N1 C1 #7 C2 40 37 37 0 119.178 -2.455 0.007 -0.041 0.901
C2 C1 #7 N1 37 37 40 0 119.178 -2.455 0.027 -0.072 0.429
N1 C1 #7 C6 40 37 37 0 122.400 0.767 0.007 0.013 0.901
C6 C1 #7 N1 37 37 40 0 122.400 0.767 0.027 0.023 0.429
C2 C1 #7 C6 37 37 37 0 118.157 -1.820 0.027 0.051 -0.411
C6 C1 #7 C2 37 37 37 0 118.157 -1.820 0.027 0.052 -0.411
C1 C2 #8 C3 37 37 37 0 120.992 1.015 0.027 -0.028 -0.411
C3 C2 #8 C1 37 37 37 0 120.992 1.015 0.025 -0.026 -0.411
C1 C2 #8 H2 37 37 5 0 120.291 -0.280 0.027 -0.005 0.250
H2 C2 #8 C1 5 37 37 0 120.291 -0.280 0.004 -0.001 0.279
C3 C2 #8 H2 37 37 5 0 118.717 -1.854 0.025 -0.029 0.250
H2 C2 #8 C3 5 37 37 0 118.717 -1.854 0.004 -0.005 0.279
C2 C3 #9 C4 37 37 37 0 120.285 0.308 0.025 -0.008 -0.411
C4 C3 #9 C2 37 37 37 0 120.285 0.308 0.024 -0.008 -0.411
C2 C3 #9 H3 37 37 5 0 119.559 -1.012 0.025 -0.016 0.250
H3 C3 #9 C2 5 37 37 0 119.559 -1.012 0.005 -0.003 0.279
C4 C3 #9 H3 37 37 5 0 120.155 -0.416 0.024 -0.006 0.250
H3 C3 #9 C4 5 37 37 0 120.155 -0.416 0.005 -0.001 0.279
C3 C4 #10 C5 37 37 37 0 119.286 -0.691 0.024 0.017 -0.411
C5 C4 #10 C3 37 37 37 0 119.286 -0.691 0.024 0.017 -0.411
C3 C4 #10 C8 37 37 3 1 118.393 3.918 0.024 0.052 0.217
C8 C4 #10 C3 3 37 37 1 118.393 3.918 0.030 0.054 0.179
C5 C4 #10 C8 37 37 3 1 122.302 7.827 0.024 0.103 0.217
C8 C4 #10 C5 3 37 37 1 122.302 7.827 0.030 0.107 0.179
C4 C5 #11 C6 37 37 37 0 120.050 0.073 0.024 -0.002 -0.411
C6 C5 #11 C4 37 37 37 0 120.050 0.073 0.027 -0.002 -0.411
C4 C5 #11 H5 37 37 5 0 121.273 0.702 0.024 0.011 0.250
H5 C5 #11 C4 5 37 37 0 121.273 0.702 0.002 0.001 0.279
C6 C5 #11 H5 37 37 5 0 118.644 -1.927 0.027 -0.032 0.250
H5 C5 #11 C6 5 37 37 0 118.644 -1.927 0.002 -0.002 0.279
C1 C6 #12 C5 37 37 37 0 121.147 1.170 0.027 -0.033 -0.411
C5 C6 #12 C1 37 37 37 0 121.147 1.170 0.027 -0.032 -0.411
C1 C6 #12 H6 37 37 5 0 120.096 -0.475 0.027 -0.008 0.250
H6 C6 #12 C1 5 37 37 0 120.096 -0.475 0.003 -0.001 0.279
C5 C6 #12 H6 37 37 5 0 118.753 -1.818 0.027 -0.031 0.250
H6 C6 #12 C5 5 37 37 0 118.753 -1.818 0.003 -0.004 0.279
N3 C7 #13 H71 67 1 5 0 109.212 2.738 0.007 0.014 0.300
H71 C7 #13 N3 5 1 67 0 109.212 2.738 0.000 0.000 0.100
N3 C7 #13 H72 67 1 5 0 108.534 2.060 0.007 0.011 0.300
H72 C7 #13 N3 5 1 67 0 108.534 2.060 0.000 0.000 0.100
N3 C7 #13 H73 67 1 5 0 108.640 2.166 0.007 0.011 0.300
H73 C7 #13 N3 5 1 67 0 108.640 2.166 0.000 0.000 0.100
H71 C7 #13 H72 5 1 5 0 109.882 1.046 0.000 0.000 0.115
H72 C7 #13 H71 5 1 5 0 109.882 1.046 0.000 0.000 0.115
H71 C7 #13 H73 5 1 5 0 109.797 0.961 0.000 0.000 0.115
H73 C7 #13 H71 5 1 5 0 109.797 0.961 0.000 0.000 0.115
H72 C7 #13 H73 5 1 5 0 110.739 1.903 0.000 0.000 0.115
H73 C7 #13 H72 5 1 5 0 110.739 1.903 0.000 0.000 0.115
O2 C8 #14 N4 7 3 10 0 120.671 -6.481 0.002 -0.029 0.771
N4 C8 #14 O2 10 3 7 0 120.671 -6.481 -0.001 0.007 0.353
O2 C8 #14 C4 7 3 37 2 121.761 1.793 0.002 0.007 0.707
C4 C8 #14 O2 37 3 7 2 121.761 1.793 0.030 0.001 0.007
N4 C8 #14 C4 10 3 37 2 117.538 5.043 -0.001 -0.004 0.300
C4 C8 #14 N4 37 3 10 2 117.538 5.043 0.030 0.115 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4926
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #15 9 40 37 28 34.502 -0.130 -0.005
N2 N1 H1 C1 #7 9 40 28 37 -32.684 -0.117 -0.005
C1 N1 H1 N2 #4 37 40 28 9 33.356 -0.122 -0.005
O1 N3 N2 C7 #13 32 67 9 1 -1.138 0.002 0.070
O1 N3 C7 N2 #4 32 67 1 9 1.067 0.002 0.070
N2 N3 C7 O1 #1 9 67 1 32 -1.028 0.002 0.070
C8 N4 H41 H42 #19 3 10 28 28 -21.888 -0.200 -0.019
C8 N4 H42 H41 #18 3 10 28 28 23.389 -0.228 -0.019
H41 N4 H42 C8 #14 28 10 28 3 -22.221 -0.206 -0.019
N1 C1 C2 C6 #12 40 37 37 37 5.086 0.026 0.046
N1 C1 C6 C2 #8 40 37 37 37 -5.259 0.028 0.046
C2 C1 C6 N1 #3 37 37 37 40 5.036 0.026 0.046
C1 C2 C3 H2 #16 37 37 37 5 -0.097 0.000 0.015
C1 C2 H2 C3 #9 37 37 5 37 0.096 0.000 0.015
C3 C2 H2 C1 #7 37 37 5 37 -0.095 0.000 0.015
C2 C3 C4 H3 #17 37 37 37 5 -0.283 0.000 0.015
C2 C3 H3 C4 #10 37 37 5 37 0.281 0.000 0.015
C4 C3 H3 C2 #8 37 37 5 37 -0.282 0.000 0.015
C3 C4 C5 C8 #14 37 37 37 3 -1.371 0.001 0.027
C3 C4 C8 C5 #11 37 37 3 37 1.360 0.001 0.027
C5 C4 C8 C3 #9 37 37 3 37 -1.415 0.001 0.027
C4 C5 C6 H5 #20 37 37 37 5 -1.837 0.001 0.015
C4 C5 H5 C6 #12 37 37 5 37 1.861 0.001 0.015
C6 C5 H5 C4 #10 37 37 5 37 -1.812 0.001 0.015
C1 C6 C5 H6 #21 37 37 37 5 0.634 0.000 0.015
C1 C6 H6 C5 #11 37 37 5 37 -0.627 0.000 0.015
C5 C6 H6 C1 #7 37 37 5 37 0.619 0.000 0.015
O2 C8 N4 C4 #10 7 3 10 37 -1.727 0.008 0.116
O2 C8 C4 N4 #6 7 3 37 10 1.747 0.008 0.116
N4 C8 C4 O2 #2 10 3 37 7 -1.675 0.007 0.116
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8880
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N3 #5 N2 #4 N1 32 67 9 40 0 -2.527 0.023 0.000 12.000 0.000
O1 N3 #5 C7 #13 H71 32 67 1 5 0 3.082 0.000 0.000 0.000 0.000
O1 N3 #5 C7 #13 H72 32 67 1 5 0 -116.699 0.000 0.000 0.000 0.000
O1 N3 #5 C7 #13 H73 32 67 1 5 0 122.821 0.000 0.000 0.000 0.000
O2 C8 #14 N4 #6 H41 7 3 10 28 0 6.374 1.050 1.435 4.975 -0.454
O2 C8 #14 N4 #6 H42 7 3 10 28 0 160.269 0.498 1.435 4.975 -0.454
O2 C8 #14 C4 #10 C3 7 3 37 37 1 -19.104 0.242 0.000 2.256 0.000
O2 C8 #14 C4 #10 C5 7 3 37 37 1 159.287 0.282 0.000 2.256 0.000
N1 N2 #4 N3 #5 C7 40 9 67 1 0 178.732 0.006 0.000 12.000 0.000
N1 C1 #7 C2 #8 C3 40 37 37 37 0 -177.142 0.017 0.000 7.000 0.000
N1 C1 #7 C2 #8 H2 40 37 37 5 0 2.745 0.016 0.000 7.000 0.000
N1 C1 #7 C6 #12 C5 40 37 37 37 0 176.975 0.019 0.000 7.000 0.000
N1 C1 #7 C6 #12 H6 40 37 37 5 0 -2.293 0.011 0.000 7.000 0.000
N2 N1 #3 C1 #7 C2 9 40 37 37 0 -165.761 0.242 0.000 4.000 0.000
N2 N1 #3 C1 #7 C6 9 40 37 37 0 20.265 0.480 0.000 4.000 0.000
N2 N3 #5 C7 #13 H71 9 67 1 5 0 -178.099 0.000 0.000 0.000 0.000
N2 N3 #5 C7 #13 H72 9 67 1 5 0 62.121 0.000 0.000 0.000 0.000
N2 N3 #5 C7 #13 H73 9 67 1 5 0 -58.360 0.000 0.000 0.000 0.000
N3 N2 #4 N1 #3 C1 67 9 40 37 0 151.789 0.804 0.000 3.600 0.000
N3 N2 #4 N1 #3 H1 67 9 40 28 0 9.956 0.108 0.000 3.600 0.000
N4 C8 #14 C4 #10 C3 10 3 37 37 1 158.925 0.323 0.000 2.500 0.000
N4 C8 #14 C4 #10 C5 10 3 37 37 1 -22.683 0.372 0.000 2.500 0.000
C1 C2 #8 C3 #9 C4 37 37 37 37 0 0.717 0.001 0.000 7.000 0.000
C1 C2 #8 C3 #9 H3 37 37 37 5 0 -179.608 0.000 0.000 7.000 0.000
C1 C6 #12 C5 #11 C4 37 37 37 37 0 -0.770 0.001 0.000 7.000 0.000
C1 C6 #12 C5 #11 H5 37 37 37 5 0 -178.677 0.004 0.000 7.000 0.000
C2 C1 #7 N1 #3 H1 37 37 40 28 0 -24.754 3.275 0.715 2.628 3.355
C2 C1 #7 C6 #12 C5 37 37 37 37 0 2.942 0.018 0.000 7.000 0.000
C2 C1 #7 C6 #12 H6 37 37 37 5 0 -176.325 0.029 0.000 7.000 0.000
C2 C3 #9 C4 #10 C5 37 37 37 37 0 1.519 0.005 0.000 7.000 0.000
C2 C3 #9 C4 #10 C8 37 37 37 3 0 179.960 0.000 0.000 7.000 0.000
C3 C2 #8 C1 #7 C6 37 37 37 37 0 -2.913 0.018 0.000 7.000 0.000
C3 C4 #10 C5 #11 C6 37 37 37 37 0 -1.490 0.005 0.000 7.000 0.000
C3 C4 #10 C5 #11 H5 37 37 37 5 0 176.360 0.028 0.000 7.000 0.000
C4 C3 #9 C2 #8 H2 37 37 37 5 0 -179.172 0.001 0.000 7.000 0.000
C4 C5 #11 C6 #12 H6 37 37 37 5 0 178.507 0.005 0.000 7.000 0.000
C4 C8 #14 N4 #6 H41 37 3 10 28 2 -171.679 0.126 0.000 6.000 0.000
C4 C8 #14 N4 #6 H42 37 3 10 28 2 -17.783 0.560 0.000 6.000 0.000
C5 C4 #10 C3 #9 H3 37 37 37 5 0 -178.155 0.007 0.000 7.000 0.000
C6 C1 #7 N1 #3 H1 37 37 40 28 0 161.273 1.034 0.715 2.628 3.355
C6 C1 #7 C2 #8 H2 37 37 37 5 0 176.975 0.019 0.000 7.000 0.000
C6 C5 #11 C4 #10 C8 37 37 37 3 0 -179.868 0.000 0.000 7.000 0.000
C8 C4 #10 C3 #9 H3 3 37 37 5 0 0.287 0.000 0.000 7.000 0.000
C8 C4 #10 C5 #11 H5 3 37 37 5 0 -2.018 0.009 0.000 7.000 0.000
H2 C2 #8 C3 #9 H3 5 37 37 5 0 0.503 0.001 0.000 7.000 0.000
H5 C5 #11 C6 #12 H6 5 37 37 5 0 0.600 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.6423
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
22.644 25.601 47.916 -22.314 -12.382 9.425
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O1 #1 2.522 4.030 5.944 -1.915 28.071 3.767 0.072
C1 #7 O1 #1 3.835 -0.062 0.095 -0.157 -5.411 3.955 0.064
C1 #7 N3 #5 3.439 0.097 0.477 -0.380 5.290 4.035 0.067
C2 #8 O2 #2 4.219 -0.051 0.023 -0.075 6.651 3.916 0.061
C2 #8 N2 #4 3.653 -0.029 0.217 -0.246 2.512 4.015 0.066
C2 #8 N3 #5 4.519 -0.049 0.015 -0.064 -8.079 4.035 0.067
C3 #9 O2 #2 2.828 1.513 2.511 -0.998 7.398 3.916 0.061
C3 #9 N1 #3 3.710 -0.036 0.207 -0.243 4.551 4.055 0.068
C3 #9 N4 #6 3.677 -0.026 0.230 -0.257 8.018 4.055 0.068
C4 #10 N1 #3 4.230 -0.064 0.039 -0.103 -3.063 4.055 0.068
C4 #10 C1 #7 2.826 3.553 5.280 -1.727 0.747 4.193 0.068
C5 #11 O2 #2 3.615 -0.039 0.166 -0.205 5.810 3.916 0.061
C5 #11 N1 #3 3.738 -0.042 0.188 -0.231 4.516 4.055 0.068
C5 #11 N2 #4 4.247 -0.060 0.032 -0.092 2.886 4.015 0.066
C5 #11 N4 #6 2.906 1.851 3.022 -1.171 10.112 4.055 0.068
C5 #11 C2 #8 2.788 4.053 5.933 -1.880 1.974 4.193 0.068
C6 #12 N2 #4 2.852 1.995 3.204 -1.209 3.205 4.015 0.066
C6 #12 N3 #5 4.082 -0.067 0.058 -0.125 -8.933 4.035 0.067
C6 #12 N4 #6 4.292 -0.061 0.033 -0.094 9.177 4.055 0.068
C6 #12 C3 #9 2.784 4.113 6.011 -1.899 1.977 4.193 0.068
C7 #13 N1 #3 3.538 -0.023 0.246 -0.270 -3.147 3.914 0.070
C7 #13 C1 #7 4.673 -0.043 0.011 -0.054 0.696 4.075 0.067
C8 #14 C1 #7 4.313 -0.061 0.034 -0.095 4.139 4.095 0.067
C8 #14 C2 #8 3.773 -0.041 0.187 -0.228 -5.314 4.095 0.067
C8 #14 C6 #12 3.805 -0.048 0.169 -0.216 -5.270 4.095 0.067
H1 #15 O1 #1 2.034 0.078 0.219 -0.141 -40.351 2.494 0.019
H1 #15 N3 #5 2.261 0.007 0.090 -0.083 31.941 2.582 0.017
H1 #15 C2 #8 2.593 0.394 0.759 -0.364 -5.654 3.403 0.031
H1 #15 C6 #12 3.331 -0.031 0.041 -0.072 -4.420 3.403 0.031
H2 #16 N1 #3 2.651 0.513 0.916 -0.403 -6.334 3.563 0.030
H2 #16 C4 #10 3.402 -0.005 0.095 -0.100 0.933 3.793 0.025
H2 #16 C5 #11 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H2 #16 C6 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H2 #16 H1 #15 2.408 0.020 0.131 -0.111 8.107 2.792 0.021
H3 #17 O2 #2 2.542 0.357 0.735 -0.378 -10.954 3.280 0.036
H3 #17 C1 #7 3.417 -0.007 0.090 -0.097 1.077 3.793 0.025
H3 #17 C5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #17 C6 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H3 #17 C8 #14 2.678 0.534 0.929 -0.395 7.448 3.633 0.027
H3 #17 H2 #16 2.459 0.066 0.213 -0.147 2.234 2.970 0.022
H41 #18 O2 #2 2.436 -0.019 0.020 -0.039 -21.133 2.443 0.019
H41 #18 C4 #10 3.342 -0.031 0.039 -0.070 2.342 3.403 0.031
H42 #19 C4 #10 2.653 0.283 0.597 -0.315 2.938 3.403 0.031
H42 #19 C5 #11 2.681 0.240 0.534 -0.294 -6.748 3.403 0.031
H5 #20 N4 #6 2.647 0.524 0.931 -0.407 -14.776 3.563 0.030
H5 #20 C1 #7 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025
H5 #20 C2 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #20 C3 #9 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H5 #20 C8 #14 2.776 0.332 0.645 -0.313 7.187 3.633 0.027
H5 #20 H42 #19 2.217 0.142 0.331 -0.189 8.130 2.792 0.021
H6 #21 N1 #3 2.711 0.381 0.730 -0.349 -6.196 3.563 0.030
H6 #21 N2 #4 2.564 0.627 1.084 -0.457 -4.744 3.489 0.031
H6 #21 N3 #5 3.806 -0.026 0.011 -0.037 9.571 3.526 0.030
H6 #21 C2 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H6 #21 C3 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6 #21 C4 #10 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025
H6 #21 H5 #20 2.444 0.075 0.228 -0.153 2.247 2.970 0.022
H71 #22 O1 #1 2.456 0.762 1.292 -0.531 0.000 3.368 0.034
H71 #22 N2 #4 3.227 -0.021 0.083 -0.104 0.000 3.489 0.031
H72 #23 O1 #1 3.053 -0.013 0.117 -0.131 0.000 3.368 0.034
H72 #23 N2 #4 2.619 0.479 0.879 -0.399 0.000 3.489 0.031
H73 #24 O1 #1 3.089 -0.019 0.102 -0.121 0.000 3.368 0.034
H73 #24 N1 #3 3.857 -0.025 0.011 -0.035 0.000 3.563 0.030
H73 #24 N2 #4 2.595 0.542 0.966 -0.424 0.000 3.489 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 981051409
New Structure Name/Conformational Index: DEFLEF
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 8
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 13
PI PAIR ON SP2-N 19
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C7 #1 CR N1 #2 NC=O N11 #3 NO2 O12 #4 O2N
O13 #5 O2N C2 #6 CONN O21 #7 O=CN N3 #8 NC=O
C31 #9 C=ON C33 #10 CR O32 #11 O=CN C8 #12 CR
N4 #13 NC=O N41 #14 NO2 O43 #15 O2N O42 #16 O2N
C5 #17 CONN O51 #18 O=CN N6 #19 NC=O C61 #20 C=ON
C62 #21 CR O63 #22 O=CN H1 #23 HC H2 #24 HC
H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC
H7 #29 HC H8 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C7 #1 1 N1 #2 10 N11 #3 45 O12 #4 32
O13 #5 32 C2 #6 3 O21 #7 7 N3 #8 10
C31 #9 3 C33 #10 1 O32 #11 7 C8 #12 1
N4 #13 10 N41 #14 45 O43 #15 32 O42 #16 32
C5 #17 3 O51 #18 7 N6 #19 10 C61 #20 3
C62 #21 1 O63 #22 7 H1 #23 5 H2 #24 5
H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5
H7 #29 5 H8 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C7 #1 0.000 N1 #2 0.000 N11 #3 0.000 O12 #4 0.000
O13 #5 0.000 C2 #6 0.000 O21 #7 0.000 N3 #8 0.000
C31 #9 0.000 C33 #10 0.000 O32 #11 0.000 C8 #12 0.000
N4 #13 0.000 N41 #14 0.000 O43 #15 0.000 O42 #16 0.000
C5 #17 0.000 O51 #18 0.000 N6 #19 0.000 C61 #20 0.000
C62 #21 0.000 O63 #22 0.000 H1 #23 0.000 H2 #24 0.000
H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000
H7 #29 0.000 H8 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C7 #1 0.600 N1 #2 -0.344 N11 #3 1.024 O12 #4 -0.520
O13 #5 -0.520 C2 #6 0.690 O21 #7 -0.570 N3 #8 -0.420
C31 #9 0.569 C33 #10 0.061 O32 #11 -0.570 C8 #12 0.600
N4 #13 -0.344 N41 #14 1.024 O43 #15 -0.520 O42 #16 -0.520
C5 #17 0.690 O51 #18 -0.570 N6 #19 -0.420 C61 #20 0.569
C62 #21 0.061 O63 #22 -0.570 H1 #23 0.000 H2 #24 0.000
H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000
H7 #29 0.000 H8 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -296.27655
Bond Stretching 2.72260
Angle Bending 31.14621
Out-of-Plane Bending -4.93534
Stretch-Bend -4.33478
Bond Torsion
Rotatable Bonds 10.60849
Ring Bonds 18.44894
Total Torsion 29.05743
Nonbonded
vdW Repulsion 74.56409
vdW Attraction -43.85332
Net vdW 30.71076
Electrostatic -380.64342
RMS gradient = 4.12E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C7 #1 N1 #2 1 10 0 1.435 1.436 -0.001 0.001 4.664
C7 #1 C8 #12 1 1 0 1.537 1.508 0.029 0.238 4.258
C7 #1 N6 #19 1 10 0 1.451 1.436 0.015 0.072 4.664
C7 #1 H2 #24 1 5 0 1.097 1.093 0.004 0.007 4.766
N1 #2 N11 #3 10 45 0 1.389 1.402 -0.013 0.043 3.524
N1 #2 C2 #6 10 3 0 1.385 1.369 0.016 0.110 5.829
N11 #3 O12 #4 45 32 0 1.230 1.233 -0.003 0.005 9.420
N11 #3 O13 #5 45 32 0 1.226 1.233 -0.007 0.037 9.420
C2 #6 O21 #7 3 7 0 1.219 1.222 -0.003 0.010 12.950
C2 #6 N3 #8 3 10 0 1.414 1.369 0.045 0.780 5.829
N3 #8 C31 #9 10 3 0 1.380 1.369 0.011 0.051 5.829
N3 #8 C8 #12 10 1 0 1.451 1.436 0.015 0.072 4.664
C31 #9 C33 #10 3 1 0 1.506 1.492 0.014 0.061 4.190
C31 #9 O32 #11 3 7 0 1.230 1.222 0.008 0.065 12.950
C33 #10 H6 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C33 #10 H7 #29 1 5 0 1.094 1.093 0.001 0.000 4.766
C33 #10 H8 #30 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #12 N4 #13 1 10 0 1.435 1.436 -0.001 0.001 4.664
C8 #12 H1 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
N4 #13 N41 #14 10 45 0 1.389 1.402 -0.013 0.043 3.524
N4 #13 C5 #17 10 3 0 1.385 1.369 0.016 0.110 5.829
N41 #14 O43 #15 45 32 0 1.230 1.233 -0.003 0.005 9.420
N41 #14 O42 #16 45 32 0 1.226 1.233 -0.007 0.037 9.420
C5 #17 O51 #18 3 7 0 1.219 1.222 -0.003 0.010 12.950
C5 #17 N6 #19 3 10 0 1.414 1.369 0.045 0.781 5.829
N6 #19 C61 #20 10 3 0 1.380 1.369 0.011 0.050 5.829
C61 #20 C62 #21 3 1 0 1.507 1.492 0.015 0.062 4.190
C61 #20 O63 #22 3 7 0 1.230 1.222 0.008 0.065 12.950
C62 #21 H3 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C62 #21 H4 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
C62 #21 H5 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.7226
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C7 #1 C8 10 1 1 0 101.554 109.960 -8.406 1.722 1.050
N1 C7 #1 N6 10 1 10 0 114.639 111.995 2.644 0.179 1.191
N1 C7 #1 H2 10 1 5 0 109.135 107.646 1.489 0.036 0.740
C8 C7 #1 N6 1 1 10 0 105.040 109.960 -4.920 0.576 1.050
C8 C7 #1 H2 1 1 5 0 110.670 110.549 0.121 0.000 0.636
N6 C7 #1 H2 10 1 5 0 114.868 107.646 7.222 0.803 0.740
C7 N1 #2 N11 1 10 45 0 118.787 109.599 9.188 2.196 1.268
C7 N1 #2 C2 1 10 3 0 112.277 119.600 -7.323 1.015 0.821
N11 N1 #2 C2 45 10 3 0 122.747 113.447 9.300 2.149 1.212
N1 N11 #3 O12 10 45 32 0 114.681 112.194 2.487 0.210 1.578
N1 N11 #3 O13 10 45 32 0 117.004 112.194 4.810 0.773 1.578
O12 N11 #3 O13 32 45 32 0 128.296 128.036 0.260 0.002 1.467
N1 C2 #6 O21 10 3 7 0 128.640 127.152 1.488 0.044 0.907
N1 C2 #6 N3 10 3 10 0 107.550 114.923 -7.373 2.020 1.612
O21 C2 #6 N3 7 3 10 0 123.777 127.152 -3.375 0.232 0.907
C2 N3 #8 C31 3 10 3 0 119.188 120.274 -1.086 0.018 0.709
C2 N3 #8 C8 3 10 1 0 108.859 119.600 -10.741 2.232 0.821
C31 N3 #8 C8 3 10 1 0 117.982 119.600 -1.618 0.048 0.821
N3 C31 #9 C33 10 3 1 0 116.747 112.735 4.012 0.338 0.984
N3 C31 #9 O32 10 3 7 0 121.489 127.152 -5.663 0.663 0.907
C33 C31 #9 O32 1 3 7 0 121.685 124.410 -2.725 0.156 0.938
C31 C33 #10 H6 3 1 5 0 109.722 108.385 1.337 0.025 0.650
C31 C33 #10 H7 3 1 5 0 108.929 108.385 0.544 0.004 0.650
C31 C33 #10 H8 3 1 5 0 111.015 108.385 2.630 0.097 0.650
H6 C33 #10 H7 5 1 5 0 109.344 108.836 0.508 0.003 0.516
H6 C33 #10 H8 5 1 5 0 110.087 108.836 1.251 0.018 0.516
H7 C33 #10 H8 5 1 5 0 107.699 108.836 -1.137 0.015 0.516
C7 C8 #12 N3 1 1 10 0 105.036 109.960 -4.924 0.577 1.050
C7 C8 #12 N4 1 1 10 0 101.549 109.960 -8.411 1.724 1.050
C7 C8 #12 H1 1 1 5 0 110.678 110.549 0.129 0.000 0.636
N3 C8 #12 N4 10 1 10 0 114.634 111.995 2.639 0.178 1.191
N3 C8 #12 H1 10 1 5 0 114.877 107.646 7.231 0.805 0.740
N4 C8 #12 H1 10 1 5 0 109.132 107.646 1.486 0.035 0.740
C8 N4 #13 N41 1 10 45 0 118.783 109.599 9.184 2.194 1.268
C8 N4 #13 C5 1 10 3 0 112.278 119.600 -7.322 1.014 0.821
N41 N4 #13 C5 45 10 3 0 122.750 113.447 9.303 2.150 1.212
N4 N41 #14 O43 10 45 32 0 114.682 112.194 2.488 0.210 1.578
N4 N41 #14 O42 10 45 32 0 116.997 112.194 4.803 0.771 1.578
O43 N41 #14 O42 32 45 32 0 128.301 128.036 0.265 0.002 1.467
N4 C5 #17 O51 10 3 7 0 128.637 127.152 1.485 0.043 0.907
N4 C5 #17 N6 10 3 10 0 107.550 114.923 -7.373 2.020 1.612
O51 C5 #17 N6 7 3 10 0 123.780 127.152 -3.372 0.231 0.907
C7 N6 #19 C5 1 10 3 0 108.856 119.600 -10.744 2.233 0.821
C7 N6 #19 C61 1 10 3 0 117.989 119.600 -1.611 0.047 0.821
C5 N6 #19 C61 3 10 3 0 119.193 120.274 -1.081 0.018 0.709
N6 C61 #20 C62 10 3 1 0 116.745 112.735 4.010 0.337 0.984
N6 C61 #20 O63 10 3 7 0 121.491 127.152 -5.661 0.662 0.907
C62 C61 #20 O63 1 3 7 0 121.685 124.410 -2.725 0.156 0.938
C61 C62 #21 H3 3 1 5 0 109.714 108.385 1.329 0.025 0.650
C61 C62 #21 H4 3 1 5 0 108.922 108.385 0.537 0.004 0.650
C61 C62 #21 H5 3 1 5 0 111.018 108.385 2.633 0.097 0.650
H3 C62 #21 H4 5 1 5 0 109.344 108.836 0.508 0.003 0.516
H3 C62 #21 H5 5 1 5 0 110.091 108.836 1.255 0.018 0.516
H4 C62 #21 H5 5 1 5 0 107.707 108.836 -1.129 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 31.1462
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C7 #1 C8 10 1 1 0 101.554 -8.406 -0.001 0.011 0.338
C8 C7 #1 N1 1 1 10 0 101.554 -8.406 0.029 -0.113 0.187
N1 C7 #1 N6 10 1 10 0 114.639 2.644 -0.001 -0.003 0.300
N6 C7 #1 N1 10 1 10 0 114.639 2.644 0.015 0.030 0.300
N1 C7 #1 H2 10 1 5 0 109.135 1.489 -0.001 -0.001 0.261
H2 C7 #1 N1 5 1 10 0 109.135 1.489 0.004 0.001 0.043
C8 C7 #1 N6 1 1 10 0 105.040 -4.920 0.029 -0.066 0.187
N6 C7 #1 C8 10 1 1 0 105.040 -4.920 0.015 -0.062 0.338
C8 C7 #1 H2 1 1 5 0 110.670 0.121 0.029 0.002 0.227
H2 C7 #1 C8 5 1 1 0 110.670 0.121 0.004 0.000 0.070
N6 C7 #1 H2 10 1 5 0 114.868 7.222 0.015 0.071 0.261
H2 C7 #1 N6 5 1 10 0 114.868 7.222 0.004 0.003 0.043
C7 N1 #2 N11 1 10 45 0 118.787 9.188 -0.001 -0.010 0.300
N11 N1 #2 C7 45 10 1 0 118.787 9.188 -0.013 -0.089 0.300
C7 N1 #2 C2 1 10 3 0 112.277 -7.323 -0.001 -0.001 -0.021
C2 N1 #2 C7 3 10 1 0 112.277 -7.323 0.016 -0.103 0.340
N11 N1 #2 C2 45 10 3 0 122.747 9.300 -0.013 -0.090 0.300
C2 N1 #2 N11 3 10 45 0 122.747 9.300 0.016 0.115 0.300
N1 N11 #3 O12 10 45 32 0 114.681 2.487 -0.013 -0.024 0.300
O12 N11 #3 N1 32 45 10 0 114.681 2.487 -0.003 -0.005 0.300
N1 N11 #3 O13 10 45 32 0 117.004 4.810 -0.013 -0.047 0.300
O13 N11 #3 N1 32 45 10 0 117.004 4.810 -0.007 -0.027 0.300
O12 N11 #3 O13 32 45 32 0 128.296 0.260 -0.003 -0.001 0.300
O13 N11 #3 O12 32 45 32 0 128.296 0.260 -0.007 -0.001 0.300
N1 C2 #6 O21 10 3 7 0 128.640 1.488 0.016 0.022 0.353
O21 C2 #6 N1 7 3 10 0 128.640 1.488 -0.003 -0.009 0.771
N1 C2 #6 N3 10 3 10 0 107.550 -7.373 0.016 -0.320 1.050
N3 C2 #6 N1 10 3 10 0 107.550 -7.373 0.045 -0.877 1.050
O21 C2 #6 N3 7 3 10 0 123.777 -3.375 -0.003 0.021 0.771
N3 C2 #6 O21 10 3 7 0 123.777 -3.375 0.045 -0.135 0.353
C2 N3 #8 C31 3 10 3 0 119.188 -1.086 0.045 0.027 -0.219
C31 N3 #8 C2 3 10 3 0 119.188 -1.086 0.011 0.007 -0.219
C2 N3 #8 C8 3 10 1 0 108.859 -10.741 0.045 -0.414 0.340
C8 N3 #8 C2 1 10 3 0 108.859 -10.741 0.015 0.008 -0.021
C31 N3 #8 C8 3 10 1 0 117.982 -1.618 0.011 -0.015 0.340
C8 N3 #8 C31 1 10 3 0 117.982 -1.618 0.015 0.001 -0.021
N3 C31 #9 C33 10 3 1 0 116.747 4.012 0.011 0.082 0.732
C33 C31 #9 N3 1 3 10 0 116.747 4.012 0.014 0.033 0.223
N3 C31 #9 O32 10 3 7 0 121.489 -5.663 0.011 -0.056 0.353
O32 C31 #9 N3 7 3 10 0 121.489 -5.663 0.008 -0.092 0.771
C33 C31 #9 O32 1 3 7 0 121.685 -2.725 0.014 -0.015 0.154
O32 C31 #9 C33 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856
C31 C33 #10 H6 3 1 5 0 109.722 1.337 0.014 0.008 0.157
H6 C33 #10 C31 5 1 3 0 109.722 1.337 0.000 0.000 0.115
C31 C33 #10 H7 3 1 5 0 108.929 0.544 0.014 0.003 0.157
H7 C33 #10 C31 5 1 3 0 108.929 0.544 0.001 0.000 0.115
C31 C33 #10 H8 3 1 5 0 111.015 2.630 0.014 0.015 0.157
H8 C33 #10 C31 5 1 3 0 111.015 2.630 0.000 0.000 0.115
H6 C33 #10 H7 5 1 5 0 109.344 0.508 0.000 0.000 0.115
H7 C33 #10 H6 5 1 5 0 109.344 0.508 0.001 0.000 0.115
H6 C33 #10 H8 5 1 5 0 110.087 1.251 0.000 0.000 0.115
H8 C33 #10 H6 5 1 5 0 110.087 1.251 0.000 0.000 0.115
H7 C33 #10 H8 5 1 5 0 107.699 -1.137 0.001 0.000 0.115
H8 C33 #10 H7 5 1 5 0 107.699 -1.137 0.000 0.000 0.115
C7 C8 #12 N3 1 1 10 0 105.036 -4.924 0.029 -0.066 0.187
N3 C8 #12 C7 10 1 1 0 105.036 -4.924 0.015 -0.062 0.338
C7 C8 #12 N4 1 1 10 0 101.549 -8.411 0.029 -0.113 0.187
N4 C8 #12 C7 10 1 1 0 101.549 -8.411 -0.001 0.010 0.338
C7 C8 #12 H1 1 1 5 0 110.678 0.129 0.029 0.002 0.227
H1 C8 #12 C7 5 1 1 0 110.678 0.129 0.004 0.000 0.070
N3 C8 #12 N4 10 1 10 0 114.634 2.639 0.015 0.030 0.300
N4 C8 #12 N3 10 1 10 0 114.634 2.639 -0.001 -0.003 0.300
N3 C8 #12 H1 10 1 5 0 114.877 7.231 0.015 0.071 0.261
H1 C8 #12 N3 5 1 10 0 114.877 7.231 0.004 0.003 0.043
N4 C8 #12 H1 10 1 5 0 109.132 1.486 -0.001 -0.001 0.261
H1 C8 #12 N4 5 1 10 0 109.132 1.486 0.004 0.001 0.043
C8 N4 #13 N41 1 10 45 0 118.783 9.184 -0.001 -0.009 0.300
N41 N4 #13 C8 45 10 1 0 118.783 9.184 -0.013 -0.089 0.300
C8 N4 #13 C5 1 10 3 0 112.278 -7.322 -0.001 -0.001 -0.021
C5 N4 #13 C8 3 10 1 0 112.278 -7.322 0.016 -0.103 0.340
N41 N4 #13 C5 45 10 3 0 122.750 9.303 -0.013 -0.090 0.300
C5 N4 #13 N41 3 10 45 0 122.750 9.303 0.016 0.115 0.300
N4 N41 #14 O43 10 45 32 0 114.682 2.488 -0.013 -0.024 0.300
O43 N41 #14 N4 32 45 10 0 114.682 2.488 -0.003 -0.005 0.300
N4 N41 #14 O42 10 45 32 0 116.997 4.803 -0.013 -0.046 0.300
O42 N41 #14 N4 32 45 10 0 116.997 4.803 -0.007 -0.027 0.300
O43 N41 #14 O42 32 45 32 0 128.301 0.265 -0.003 -0.001 0.300
O42 N41 #14 O43 32 45 32 0 128.301 0.265 -0.007 -0.001 0.300
N4 C5 #17 O51 10 3 7 0 128.637 1.485 0.016 0.022 0.353
O51 C5 #17 N4 7 3 10 0 128.637 1.485 -0.003 -0.009 0.771
N4 C5 #17 N6 10 3 10 0 107.550 -7.373 0.016 -0.320 1.050
N6 C5 #17 N4 10 3 10 0 107.550 -7.373 0.045 -0.878 1.050
O51 C5 #17 N6 7 3 10 0 123.780 -3.372 -0.003 0.021 0.771
N6 C5 #17 O51 10 3 7 0 123.780 -3.372 0.045 -0.135 0.353
C7 N6 #19 C5 1 10 3 0 108.856 -10.744 0.015 0.008 -0.021
C5 N6 #19 C7 3 10 1 0 108.856 -10.744 0.045 -0.414 0.340
C7 N6 #19 C61 1 10 3 0 117.989 -1.611 0.015 0.001 -0.021
C61 N6 #19 C7 3 10 1 0 117.989 -1.611 0.011 -0.015 0.340
C5 N6 #19 C61 3 10 3 0 119.193 -1.081 0.045 0.027 -0.219
C61 N6 #19 C5 3 10 3 0 119.193 -1.081 0.011 0.007 -0.219
N6 C61 #20 C62 10 3 1 0 116.745 4.010 0.011 0.082 0.732
C62 C61 #20 N6 1 3 10 0 116.745 4.010 0.015 0.033 0.223
N6 C61 #20 O63 10 3 7 0 121.491 -5.661 0.011 -0.056 0.353
O63 C61 #20 N6 7 3 10 0 121.491 -5.661 0.008 -0.092 0.771
C62 C61 #20 O63 1 3 7 0 121.685 -2.725 0.015 -0.015 0.154
O63 C61 #20 C62 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856
C61 C62 #21 H3 3 1 5 0 109.714 1.329 0.015 0.008 0.157
H3 C62 #21 C61 5 1 3 0 109.714 1.329 0.000 0.000 0.115
C61 C62 #21 H4 3 1 5 0 108.922 0.537 0.015 0.003 0.157
H4 C62 #21 C61 5 1 3 0 108.922 0.537 0.001 0.000 0.115
C61 C62 #21 H5 3 1 5 0 111.018 2.633 0.015 0.015 0.157
H5 C62 #21 C61 5 1 3 0 111.018 2.633 0.000 0.000 0.115
H3 C62 #21 H4 5 1 5 0 109.344 0.508 0.000 0.000 0.115
H4 C62 #21 H3 5 1 5 0 109.344 0.508 0.001 0.000 0.115
H3 C62 #21 H5 5 1 5 0 110.091 1.255 0.000 0.000 0.115
H5 C62 #21 H3 5 1 5 0 110.091 1.255 0.000 0.000 0.115
H4 C62 #21 H5 5 1 5 0 107.707 -1.129 0.001 0.000 0.115
H5 C62 #21 H4 5 1 5 0 107.707 -1.129 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -4.3348
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C7 N1 N11 C2 #6 1 10 45 3 -24.719 -0.268 -0.020
C7 N1 C2 N11 #3 1 10 3 45 23.331 -0.239 -0.020
N11 N1 C2 C7 #1 45 10 3 1 -25.832 -0.293 -0.020
N1 N11 O12 O13 #5 10 45 32 32 1.318 0.006 0.150
N1 N11 O13 O12 #4 10 45 32 32 -1.344 0.006 0.150
O12 N11 O13 N1 #2 32 45 32 10 1.526 0.008 0.150
N1 C2 O21 N3 #8 10 3 7 10 1.969 0.010 0.113
N1 C2 N3 O21 #7 10 3 10 7 -1.613 0.006 0.113
O21 C2 N3 N1 #2 7 3 10 10 1.850 0.008 0.113
C2 N3 C31 C8 #12 3 10 3 1 -38.056 -0.635 -0.020
C2 N3 C8 C31 #9 3 10 1 3 34.659 -0.527 -0.020
C31 N3 C8 C2 #6 3 10 1 3 -37.546 -0.618 -0.020
N3 C31 C33 O32 #11 10 3 1 7 -2.714 0.021 0.129
N3 C31 O32 C33 #10 10 3 7 1 2.842 0.023 0.129
C33 C31 O32 N3 #8 1 3 7 10 -2.848 0.023 0.129
C8 N4 N41 C5 #17 1 10 45 3 -24.716 -0.268 -0.020
C8 N4 C5 N41 #14 1 10 3 45 23.330 -0.239 -0.020
N41 N4 C5 C8 #12 45 10 3 1 -25.832 -0.293 -0.020
N4 N41 O43 O42 #16 10 45 32 32 1.324 0.006 0.150
N4 N41 O42 O43 #15 10 45 32 32 -1.350 0.006 0.150
O43 N41 O42 N4 #13 32 45 32 10 1.533 0.008 0.150
N4 C5 O51 N6 #19 10 3 7 10 1.961 0.010 0.113
N4 C5 N6 O51 #18 10 3 10 7 -1.607 0.006 0.113
O51 C5 N6 N4 #13 7 3 10 10 1.843 0.008 0.113
C7 N6 C5 C61 #20 1 10 3 3 -34.645 -0.526 -0.020
C7 N6 C61 C5 #17 1 10 3 3 37.535 -0.618 -0.020
C5 N6 C61 C7 #1 3 10 3 1 -38.044 -0.635 -0.020
N6 C61 C62 O63 #22 10 3 1 7 -2.719 0.021 0.129
N6 C61 O63 C62 #21 10 3 7 1 2.847 0.023 0.129
C62 C61 O63 N6 #19 1 3 7 10 -2.853 0.023 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.9353
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C7 N1 #2 N11 #3 O12 1 10 45 32 0 -13.253 0.315 0.000 6.000 0.000
C7 N1 #2 N11 #3 O13 1 10 45 32 0 168.227 0.250 0.000 6.000 0.000
C7 N1 #2 C2 #6 O21 1 10 3 7 0 -170.417 0.163 -0.319 6.294 -0.147
C7 N1 #2 C2 #6 N3 1 10 3 10 5 11.648 0.245 0.000 6.000 0.000
C7 C8 #12 N3 #8 C2 1 1 10 3 5 -15.386 0.000 0.000 0.000 0.000
C7 C8 #12 N3 #8 C31 1 1 10 3 0 124.525 1.183 -1.027 0.694 0.948
C7 C8 #12 N4 #13 N41 1 1 10 45 0 -173.425 0.009 0.000 0.000 0.300
C7 C8 #12 N4 #13 C5 1 1 10 3 5 -20.288 0.000 0.000 0.000 0.000
C7 N6 #19 C5 #17 N4 1 10 3 10 5 3.255 0.019 0.000 6.000 0.000
C7 N6 #19 C5 #17 O51 1 10 3 7 0 -174.812 0.048 -0.319 6.294 -0.147
C7 N6 #19 C61 #20 C62 1 10 3 1 0 168.827 0.280 0.647 6.159 0.507
C7 N6 #19 C61 #20 O63 1 10 3 7 0 -14.362 -0.054 -0.319 6.294 -0.147
N1 C7 #1 C8 #12 N3 10 1 1 10 5 20.885 1.186 0.200 -0.800 1.500
N1 C7 #1 C8 #12 N4 10 1 1 10 0 -98.811 0.217 0.000 0.000 0.300
N1 C7 #1 C8 #12 H1 10 1 1 5 0 145.424 0.264 0.000 0.000 0.427
N1 C7 #1 N6 #19 C5 10 1 10 3 0 95.172 0.634 0.000 0.000 1.000
N1 C7 #1 N6 #19 C61 10 1 10 3 0 -124.904 0.984 0.000 0.000 1.000
N1 C2 #6 N3 #8 C31 10 3 10 3 0 -136.111 2.884 0.000 6.000 0.000
N1 C2 #6 N3 #8 C8 10 3 10 1 5 3.242 0.019 0.000 6.000 0.000
N11 N1 #2 C7 #1 C8 45 10 1 1 0 -173.421 0.009 0.000 0.000 0.300
N11 N1 #2 C7 #1 N6 45 10 1 10 0 73.926 0.038 0.000 0.000 0.300
N11 N1 #2 C7 #1 H2 45 10 1 5 0 -56.530 0.002 0.000 0.000 0.300
N11 N1 #2 C2 #6 O21 45 10 3 7 0 -18.508 0.605 0.000 6.000 0.000
N11 N1 #2 C2 #6 N3 45 10 3 10 0 163.556 0.481 0.000 6.000 0.000
O12 N11 #3 N1 #2 C2 32 45 10 3 0 -163.439 0.487 0.000 6.000 0.000
O13 N11 #3 N1 #2 C2 32 45 10 3 0 18.040 0.575 0.000 6.000 0.000
C2 N1 #2 C7 #1 C8 3 10 1 1 5 -20.286 0.000 0.000 0.000 0.000
C2 N1 #2 C7 #1 N6 3 10 1 10 0 -132.939 0.890 0.000 0.000 1.000
C2 N1 #2 C7 #1 H2 3 10 1 5 0 96.605 0.430 -2.099 1.363 0.021
C2 N3 #8 C31 #9 C33 3 10 3 1 0 -55.440 4.069 0.000 6.000 0.000
C2 N3 #8 C31 #9 O32 3 10 3 7 0 121.378 -0.385 0.776 -0.585 -0.145
C2 N3 #8 C8 #12 N4 3 10 1 10 0 95.176 0.634 0.000 0.000 1.000
C2 N3 #8 C8 #12 H1 3 10 1 5 0 -137.230 0.366 -2.099 1.363 0.021
O21 C2 #6 N3 #8 C31 7 3 10 3 0 45.829 0.338 0.776 -0.585 -0.145
O21 C2 #6 N3 #8 C8 7 3 10 1 0 -174.818 0.048 -0.319 6.294 -0.147
N3 C31 #9 C33 #10 H6 10 3 1 5 0 93.461 0.548 -0.412 0.693 0.087
N3 C31 #9 C33 #10 H7 10 3 1 5 0 -146.874 0.224 -0.412 0.693 0.087
N3 C31 #9 C33 #10 H8 10 3 1 5 0 -28.447 -0.183 -0.412 0.693 0.087
N3 C8 #12 C7 #1 N6 10 1 1 10 0 140.591 0.221 0.000 0.000 0.300
N3 C8 #12 C7 #1 H2 10 1 1 5 0 -94.883 0.267 0.000 0.000 0.427
N3 C8 #12 N4 #13 N41 10 1 10 45 0 73.931 0.038 0.000 0.000 0.300
N3 C8 #12 N4 #13 C5 10 1 10 3 0 -132.932 0.890 0.000 0.000 1.000
C31 N3 #8 C8 #12 N4 3 10 1 10 0 -124.912 0.984 0.000 0.000 1.000
C31 N3 #8 C8 #12 H1 3 10 1 5 0 2.682 -2.074 -2.099 1.363 0.021
C33 C31 #9 N3 #8 C8 1 3 10 1 0 168.830 0.279 0.647 6.159 0.507
O32 C31 #9 N3 #8 C8 7 3 10 1 0 -14.353 -0.054 -0.319 6.294 -0.147
O32 C31 #9 C33 #10 H6 7 3 1 5 0 -83.350 -0.919 0.659 -1.407 0.308
O32 C31 #9 C33 #10 H7 7 3 1 5 0 36.316 0.206 0.659 -1.407 0.308
O32 C31 #9 C33 #10 H8 7 3 1 5 0 154.742 -0.109 0.659 -1.407 0.308
C8 C7 #1 N6 #19 C5 1 1 10 3 5 -15.402 0.000 0.000 0.000 0.000
C8 C7 #1 N6 #19 C61 1 1 10 3 0 124.523 1.183 -1.027 0.694 0.948
C8 N4 #13 N41 #14 O43 1 10 45 32 0 -13.256 0.315 0.000 6.000 0.000
C8 N4 #13 N41 #14 O42 1 10 45 32 0 168.230 0.250 0.000 6.000 0.000
C8 N4 #13 C5 #17 O51 1 10 3 7 0 -170.416 0.163 -0.319 6.294 -0.147
C8 N4 #13 C5 #17 N6 1 10 3 10 5 11.641 0.244 0.000 6.000 0.000
N4 C8 #12 C7 #1 N6 10 1 1 10 5 20.895 1.186 0.200 -0.800 1.500
N4 C8 #12 C7 #1 H2 10 1 1 5 0 145.421 0.264 0.000 0.000 0.427
N4 C5 #17 N6 #19 C61 10 3 10 3 0 -136.112 2.884 0.000 6.000 0.000
N41 N4 #13 C8 #12 H1 45 10 1 5 0 -56.529 0.002 0.000 0.000 0.300
N41 N4 #13 C5 #17 O51 45 10 3 7 0 -18.507 0.605 0.000 6.000 0.000
N41 N4 #13 C5 #17 N6 45 10 3 10 0 163.550 0.481 0.000 6.000 0.000
O43 N41 #14 N4 #13 C5 32 45 10 3 0 -163.444 0.487 0.000 6.000 0.000
O42 N41 #14 N4 #13 C5 32 45 10 3 0 18.042 0.576 0.000 6.000 0.000
C5 N4 #13 C8 #12 H1 3 10 1 5 0 96.608 0.430 -2.099 1.363 0.021
C5 N6 #19 C7 #1 H2 3 10 1 5 0 -137.232 0.366 -2.099 1.363 0.021
C5 N6 #19 C61 #20 C62 3 10 3 1 0 -55.432 4.068 0.000 6.000 0.000
C5 N6 #19 C61 #20 O63 3 10 3 7 0 121.380 -0.385 0.776 -0.585 -0.145
O51 C5 #17 N6 #19 C61 7 3 10 3 0 45.821 0.338 0.776 -0.585 -0.145
N6 C7 #1 C8 #12 H1 10 1 1 5 0 -94.870 0.267 0.000 0.000 0.427
N6 C61 #20 C62 #21 H3 10 3 1 5 0 93.460 0.548 -0.412 0.693 0.087
N6 C61 #20 C62 #21 H4 10 3 1 5 0 -146.883 0.224 -0.412 0.693 0.087
N6 C61 #20 C62 #21 H5 10 3 1 5 0 -28.449 -0.183 -0.412 0.693 0.087
C61 N6 #19 C7 #1 H2 3 10 1 5 0 2.692 -2.074 -2.099 1.363 0.021
O63 C61 #20 C62 #21 H3 7 3 1 5 0 -83.344 -0.919 0.659 -1.407 0.308
O63 C61 #20 C62 #21 H4 7 3 1 5 0 36.312 0.206 0.659 -1.407 0.308
O63 C61 #20 C62 #21 H5 7 3 1 5 0 154.747 -0.108 0.659 -1.407 0.308
H1 C8 #12 C7 #1 H2 5 1 1 5 0 29.656 0.086 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 29.0574
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-339.324 30.711 74.564 -43.853 -380.643 10.608
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O12 #4 C7 #1 2.612 2.922 4.460 -1.538 -29.202 3.795 0.069
O13 #5 C7 #1 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069
C2 #6 O12 #4 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068
C2 #6 O13 #5 2.719 2.023 3.256 -1.234 -32.269 3.823 0.068
O21 #7 C7 #1 3.521 -0.054 0.146 -0.200 -23.860 3.747 0.067
O21 #7 N11 #3 2.926 0.743 1.480 -0.737 -48.852 3.805 0.067
O21 #7 O12 #4 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076
O21 #7 O13 #5 2.662 1.222 2.215 -0.993 36.289 3.559 0.076
N3 #8 N11 #3 3.574 -0.021 0.259 -0.281 -29.562 3.962 0.072
N3 #8 O13 #5 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072
C31 #9 C7 #1 3.460 0.033 0.360 -0.327 24.230 3.961 0.068
C31 #9 N1 #2 3.430 0.041 0.384 -0.343 -14.012 3.938 0.070
C31 #9 N11 #3 4.614 -0.044 0.011 -0.055 41.486 4.006 0.070
C31 #9 O21 #7 2.902 0.732 1.456 -0.723 -27.365 3.776 0.066
C33 #10 N1 #2 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070
C33 #10 C2 #6 3.000 0.927 1.747 -0.820 3.437 3.961 0.068
C33 #10 O21 #7 2.861 0.812 1.576 -0.764 -3.966 3.747 0.067
O32 #11 C7 #1 3.765 -0.066 0.062 -0.129 -29.777 3.747 0.067
O32 #11 N1 #2 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070
O32 #11 C2 #6 3.366 -0.004 0.274 -0.278 -28.673 3.776 0.066
O32 #11 O21 #7 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076
C8 #12 N11 #3 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070
C8 #12 O12 #4 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069
C8 #12 O21 #7 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067
C8 #12 C33 #10 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068
C8 #12 O32 #11 2.729 1.497 2.532 -1.034 -30.661 3.747 0.067
N4 #13 N1 #2 3.002 0.757 1.530 -0.774 9.661 3.890 0.072
N4 #13 N11 #3 4.271 -0.061 0.027 -0.088 -27.081 3.962 0.072
N4 #13 C2 #6 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070
N4 #13 O21 #7 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070
N4 #13 C31 #9 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070
N4 #13 O32 #11 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070
N41 #14 C7 #1 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070
N41 #14 N1 #2 4.271 -0.061 0.027 -0.088 -27.080 3.962 0.072
N41 #14 C2 #6 4.139 -0.067 0.046 -0.113 56.014 4.006 0.070
N41 #14 N3 #8 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072
N41 #14 C31 #9 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070
N41 #14 O32 #11 4.155 -0.054 0.021 -0.075 -46.090 3.805 0.067
O43 #15 C7 #1 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069
O43 #15 C2 #6 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068
O43 #15 N3 #8 2.893 0.813 1.612 -0.799 24.653 3.767 0.072
O43 #15 C31 #9 3.178 0.190 0.644 -0.454 -30.436 3.823 0.068
O43 #15 C33 #10 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069
O43 #15 O32 #11 3.413 -0.070 0.129 -0.199 28.426 3.559 0.076
O43 #15 C8 #12 2.612 2.922 4.460 -1.538 -29.202 3.795 0.069
O42 #16 N3 #8 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072
O42 #16 C8 #12 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069
C5 #17 N1 #2 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070
C5 #17 N11 #3 4.139 -0.067 0.046 -0.113 56.015 4.006 0.070
C5 #17 O12 #4 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068
C5 #17 C2 #6 3.860 -0.065 0.101 -0.167 40.431 3.984 0.068
C5 #17 N3 #8 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070
C5 #17 O43 #15 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068
C5 #17 O42 #16 2.719 2.023 3.257 -1.234 -32.270 3.823 0.068
O51 #18 C7 #1 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067
O51 #18 N1 #2 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070
O51 #18 C8 #12 3.521 -0.054 0.146 -0.200 -23.859 3.747 0.067
O51 #18 N41 #14 2.926 0.743 1.479 -0.737 -48.851 3.805 0.067
O51 #18 O43 #15 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076
O51 #18 O42 #16 2.662 1.223 2.216 -0.993 36.290 3.559 0.076
N6 #19 N11 #3 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072
N6 #19 O12 #4 2.893 0.813 1.612 -0.799 24.653 3.767 0.072
N6 #19 O13 #5 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072
N6 #19 C2 #6 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070
N6 #19 N3 #8 3.493 -0.015 0.276 -0.291 12.405 3.890 0.072
N6 #19 N41 #14 3.574 -0.021 0.259 -0.281 -29.561 3.962 0.072
N6 #19 O42 #16 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072
C61 #20 N1 #2 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070
C61 #20 N11 #3 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070
C61 #20 O12 #4 3.178 0.190 0.644 -0.454 -30.437 3.823 0.068
C61 #20 C8 #12 3.460 0.033 0.360 -0.327 24.230 3.961 0.068
C61 #20 N4 #13 3.430 0.041 0.383 -0.343 -14.012 3.938 0.070
C61 #20 N41 #14 4.614 -0.044 0.011 -0.055 41.485 4.006 0.070
C61 #20 O51 #18 2.902 0.732 1.455 -0.723 -27.363 3.776 0.066
C62 #21 C7 #1 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068
C62 #21 O12 #4 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069
C62 #21 N4 #13 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070
C62 #21 C5 #17 3.000 0.926 1.746 -0.820 3.437 3.961 0.068
C62 #21 O51 #18 2.861 0.811 1.575 -0.764 -3.966 3.747 0.067
O63 #22 C7 #1 2.729 1.496 2.530 -1.034 -30.659 3.747 0.067
O63 #22 N1 #2 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070
O63 #22 N11 #3 4.155 -0.054 0.021 -0.075 -46.089 3.805 0.067
O63 #22 O12 #4 3.413 -0.070 0.129 -0.199 28.425 3.559 0.076
O63 #22 C8 #12 3.765 -0.066 0.062 -0.129 -29.776 3.747 0.067
O63 #22 N4 #13 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070
O63 #22 C5 #17 3.366 -0.004 0.274 -0.277 -28.672 3.776 0.066
O63 #22 O51 #18 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076
H1 #23 N1 #2 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030
H1 #23 C2 #6 3.217 0.003 0.124 -0.121 0.000 3.633 0.027
H1 #23 C31 #9 2.570 0.865 1.378 -0.513 0.000 3.633 0.027
H1 #23 O32 #11 2.348 0.998 1.625 -0.628 0.000 3.280 0.036
H1 #23 N41 #14 2.689 0.574 0.986 -0.412 0.000 3.667 0.028
H1 #23 O43 #15 2.640 0.286 0.621 -0.335 0.000 3.368 0.034
H1 #23 C5 #17 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H1 #23 N6 #19 2.925 0.109 0.323 -0.214 0.000 3.563 0.030
H1 #23 C61 #20 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027
H2 #24 N11 #3 2.689 0.574 0.986 -0.412 0.000 3.667 0.028
H2 #24 O12 #4 2.640 0.286 0.621 -0.335 0.000 3.368 0.034
H2 #24 C2 #6 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H2 #24 N3 #8 2.925 0.109 0.323 -0.214 0.000 3.563 0.030
H2 #24 C31 #9 3.684 -0.027 0.023 -0.050 0.000 3.633 0.027
H2 #24 N4 #13 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030
H2 #24 C5 #17 3.218 0.003 0.124 -0.121 0.000 3.633 0.027
H2 #24 C61 #20 2.570 0.864 1.378 -0.513 0.000 3.633 0.027
H2 #24 O63 #22 2.348 0.997 1.625 -0.627 0.000 3.280 0.036
H2 #24 H1 #23 2.371 0.133 0.320 -0.186 0.000 2.970 0.022
H3 #25 C5 #17 3.116 0.032 0.181 -0.149 0.000 3.633 0.027
H3 #25 O51 #18 2.712 0.114 0.363 -0.249 0.000 3.280 0.036
H3 #25 N6 #19 2.994 0.064 0.249 -0.184 0.000 3.563 0.030
H3 #25 O63 #22 2.874 0.014 0.185 -0.171 0.000 3.280 0.036
H4 #26 N6 #19 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030
H4 #26 O63 #22 2.590 0.267 0.602 -0.335 0.000 3.280 0.036
H5 #27 C5 #17 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H5 #27 O51 #18 2.629 0.208 0.512 -0.304 0.000 3.280 0.036
H5 #27 N6 #19 2.588 0.691 1.161 -0.470 0.000 3.563 0.030
H5 #27 O63 #22 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036
H6 #28 C2 #6 3.116 0.032 0.181 -0.149 0.000 3.633 0.027
H6 #28 O21 #7 2.712 0.114 0.363 -0.249 0.000 3.280 0.036
H6 #28 N3 #8 2.994 0.064 0.249 -0.184 0.000 3.563 0.030
H6 #28 O32 #11 2.875 0.014 0.185 -0.171 0.000 3.280 0.036
H7 #29 N3 #8 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030
H7 #29 O32 #11 2.590 0.267 0.602 -0.335 0.000 3.280 0.036
H8 #30 C2 #6 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H8 #30 O21 #7 2.629 0.208 0.512 -0.304 0.000 3.280 0.036
H8 #30 N3 #8 2.588 0.691 1.161 -0.470 0.000 3.563 0.030
H8 #30 O32 #11 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL 981051410
New Structure Name/Conformational Index: DEFPUZ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 N5A N2 #3 NIM+ N3 #4 NC=N
N4 #5 NCN+ C1 #6 C5B C2 #7 CIM+ C3 #8 CR
C4 #9 CR H3 #10 HNCN H410 #11 HNN+ H420 #12 HNN+
H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC
H42 #17 HC H43 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 65 N2 #3 81 N3 #4 40
N4 #5 55 C1 #6 64 C2 #7 80 C3 #8 1
C4 #9 1 H3 #10 28 H410 #11 36 H420 #12 36
H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5
H42 #17 5 H43 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 N2 #3 0.500 N3 #4 0.000
N4 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 H3 #10 0.000 H410 #11 0.000 H420 #12 0.000
H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000
H42 #17 0.000 H43 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.128 N1 #2 -0.510 N2 #3 -0.747 N3 #4 -0.852
N4 #5 -0.732 C1 #6 0.705 C2 #7 0.825 C3 #8 0.514
C4 #9 0.369 H3 #10 0.400 H410 #11 0.450 H420 #12 0.450
H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000
H42 #17 0.000 H43 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -103.20610
Bond Stretching 0.37620
Angle Bending 3.97460
Out-of-Plane Bending -0.21991
Stretch-Bend -0.30320
Bond Torsion
Rotatable Bonds 1.67074
Ring Bonds 0.10915
Total Torsion 1.77989
Nonbonded
vdW Repulsion 19.35548
vdW Attraction -11.64124
Net vdW 7.71424
Electrostatic -116.52792
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N1 #2 44 65 0 1.658 1.684 -0.026 0.172 3.374
S1 #1 C2 #7 44 80 0 1.724 1.719 0.005 0.007 3.910
N1 #2 C1 #6 65 64 0 1.333 1.335 -0.002 0.002 8.258
N2 #3 C1 #6 81 64 0 1.394 1.381 0.013 0.072 5.824
N2 #3 C2 #7 81 80 0 1.335 1.335 0.000 0.000 8.237
N2 #3 C3 #8 81 1 0 1.449 1.441 0.008 0.022 4.512
N3 #4 C1 #6 40 64 0 1.349 1.351 -0.002 0.003 6.644
N3 #4 C4 #9 40 1 0 1.455 1.446 0.009 0.027 4.922
N3 #4 H3 #10 40 28 0 1.012 1.018 -0.006 0.018 6.576
N4 #5 C2 #7 55 80 0 1.319 1.324 -0.005 0.015 7.500
N4 #5 H410 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
N4 #5 H420 #12 55 36 0 1.006 1.014 -0.008 0.032 6.744
C3 #8 H31 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #8 H32 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #8 H33 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #9 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #9 H42 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #9 H43 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.3762
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S1 #1 C2 65 44 80 0 93.718 93.534 0.184 0.001 1.629
S1 N1 #2 C1 44 65 64 0 109.110 103.829 5.281 0.842 1.430
C1 N2 #3 C2 64 81 80 0 111.335 113.176 -1.841 0.086 1.143
C1 N2 #3 C3 64 81 1 0 120.849 119.970 0.879 0.016 0.978
C2 N2 #3 C3 80 81 1 0 127.762 126.324 1.438 0.040 0.895
C1 N3 #4 C4 64 40 1 0 119.806 115.483 4.323 0.423 1.064
C1 N3 #4 H3 64 40 28 0 120.789 117.057 3.732 0.196 0.659
C4 N3 #4 H3 1 40 28 0 112.237 112.374 -0.137 0.000 0.689
C2 N4 #5 H410 80 55 36 0 116.960 115.880 1.080 0.017 0.684
C2 N4 #5 H420 80 55 36 0 121.097 115.880 5.217 0.393 0.684
H410 N4 #5 H420 36 55 36 0 121.937 117.729 4.208 0.134 0.355
N1 C1 #6 N2 65 64 81 0 116.152 116.240 -0.088 0.000 1.168
N1 C1 #6 N3 65 64 40 0 123.494 129.125 -5.631 0.692 0.958
N2 C1 #6 N3 81 64 40 0 120.348 123.154 -2.806 0.182 1.035
S1 C2 #7 N2 44 80 81 0 109.661 112.411 -2.750 0.200 1.184
S1 C2 #7 N4 44 80 55 0 123.586 127.755 -4.169 0.360 0.918
N2 C2 #7 N4 81 80 55 0 126.753 127.612 -0.859 0.016 0.991
N2 C3 #8 H31 81 1 5 0 110.149 107.870 2.279 0.081 0.721
N2 C3 #8 H32 81 1 5 0 110.720 107.870 2.850 0.126 0.721
N2 C3 #8 H33 81 1 5 0 109.410 107.870 1.540 0.037 0.721
H31 C3 #8 H32 5 1 5 0 107.766 108.836 -1.070 0.013 0.516
H31 C3 #8 H33 5 1 5 0 110.222 108.836 1.386 0.022 0.516
H32 C3 #8 H33 5 1 5 0 108.547 108.836 -0.289 0.001 0.516
N3 C4 #9 H41 40 1 5 0 111.491 109.870 1.621 0.041 0.719
N3 C4 #9 H42 40 1 5 0 109.308 109.870 -0.562 0.005 0.719
N3 C4 #9 H43 40 1 5 0 110.928 109.870 1.058 0.018 0.719
H41 C4 #9 H42 5 1 5 0 107.540 108.836 -1.296 0.019 0.516
H41 C4 #9 H43 5 1 5 0 109.472 108.836 0.636 0.005 0.516
H42 C4 #9 H43 5 1 5 0 107.979 108.836 -0.857 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 3.9746
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S1 #1 C2 65 44 80 0 93.718 0.184 -0.026 -0.004 0.300
C2 S1 #1 N1 80 44 65 0 93.718 0.184 0.005 0.001 0.300
S1 N1 #2 C1 44 65 64 0 109.110 5.281 -0.026 -0.281 0.816
C1 N1 #2 S1 64 65 44 0 109.110 5.281 -0.002 -0.015 0.543
C1 N2 #3 C2 64 81 80 0 111.335 -1.841 0.013 -0.018 0.300
C2 N2 #3 C1 80 81 64 0 111.335 -1.841 0.000 0.000 0.300
C1 N2 #3 C3 64 81 1 0 120.849 0.879 0.013 0.009 0.300
C3 N2 #3 C1 1 81 64 0 120.849 0.879 0.008 0.005 0.300
C2 N2 #3 C3 80 81 1 0 127.762 1.438 0.000 0.000 0.300
C3 N2 #3 C2 1 81 80 0 127.762 1.438 0.008 0.009 0.300
C1 N3 #4 C4 64 40 1 0 119.806 4.323 -0.002 -0.008 0.300
C4 N3 #4 C1 1 40 64 0 119.806 4.323 0.009 0.029 0.300
C1 N3 #4 H3 64 40 28 0 120.789 3.732 -0.002 -0.006 0.300
H3 N3 #4 C1 28 40 64 0 120.789 3.732 -0.006 -0.006 0.100
C4 N3 #4 H3 1 40 28 0 112.237 -0.137 0.009 -0.001 0.238
H3 N3 #4 C4 28 40 1 0 112.237 -0.137 -0.006 0.000 0.091
C2 N4 #5 H410 80 55 36 0 116.960 1.080 -0.005 -0.004 0.300
H410 N4 #5 C2 36 55 80 0 116.960 1.080 -0.002 -0.001 0.100
C2 N4 #5 H420 80 55 36 0 121.097 5.217 -0.005 -0.021 0.300
H420 N4 #5 C2 36 55 80 0 121.097 5.217 -0.008 -0.011 0.100
H410 N4 #5 H420 36 55 36 0 121.937 4.208 -0.002 -0.002 0.106
H420 N4 #5 H410 36 55 36 0 121.937 4.208 -0.008 -0.009 0.106
N1 C1 #6 N2 65 64 81 0 116.152 -0.088 -0.002 0.000 0.300
N2 C1 #6 N1 81 64 65 0 116.152 -0.088 0.013 -0.001 0.300
N1 C1 #6 N3 65 64 40 0 123.494 -5.631 -0.002 0.009 0.300
N3 C1 #6 N1 40 64 65 0 123.494 -5.631 -0.002 0.010 0.300
N2 C1 #6 N3 81 64 40 0 120.348 -2.806 0.013 -0.028 0.300
N3 C1 #6 N2 40 64 81 0 120.348 -2.806 -0.002 0.005 0.300
S1 C2 #7 N2 44 80 81 0 109.661 -2.750 0.005 -0.017 0.500
N2 C2 #7 S1 81 80 44 0 109.661 -2.750 0.000 0.000 0.300
S1 C2 #7 N4 44 80 55 0 123.586 -4.169 0.005 -0.025 0.500
N4 C2 #7 S1 55 80 44 0 123.586 -4.169 -0.005 0.017 0.300
N2 C2 #7 N4 81 80 55 0 126.753 -0.859 0.000 0.000 0.300
N4 C2 #7 N2 55 80 81 0 126.753 -0.859 -0.005 0.003 0.300
N2 C3 #8 H31 81 1 5 0 110.149 2.279 0.008 0.014 0.300
H31 C3 #8 N2 5 1 81 0 110.149 2.279 0.001 0.001 0.100
N2 C3 #8 H32 81 1 5 0 110.720 2.850 0.008 0.018 0.300
H32 C3 #8 N2 5 1 81 0 110.720 2.850 -0.001 -0.001 0.100
N2 C3 #8 H33 81 1 5 0 109.410 1.540 0.008 0.010 0.300
H33 C3 #8 N2 5 1 81 0 109.410 1.540 0.001 0.000 0.100
H31 C3 #8 H32 5 1 5 0 107.766 -1.070 0.001 0.000 0.115
H32 C3 #8 H31 5 1 5 0 107.766 -1.070 -0.001 0.000 0.115
H31 C3 #8 H33 5 1 5 0 110.222 1.386 0.001 0.000 0.115
H33 C3 #8 H31 5 1 5 0 110.222 1.386 0.001 0.000 0.115
H32 C3 #8 H33 5 1 5 0 108.547 -0.289 -0.001 0.000 0.115
H33 C3 #8 H32 5 1 5 0 108.547 -0.289 0.001 0.000 0.115
N3 C4 #9 H41 40 1 5 0 111.491 1.621 0.009 0.012 0.335
H41 C4 #9 N3 5 1 40 0 111.491 1.621 0.002 0.000 0.023
N3 C4 #9 H42 40 1 5 0 109.308 -0.562 0.009 -0.004 0.335
H42 C4 #9 N3 5 1 40 0 109.308 -0.562 0.002 0.000 0.023
N3 C4 #9 H43 40 1 5 0 110.928 1.058 0.009 0.008 0.335
H43 C4 #9 N3 5 1 40 0 110.928 1.058 0.002 0.000 0.023
H41 C4 #9 H42 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H42 C4 #9 H41 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115
H41 C4 #9 H43 5 1 5 0 109.472 0.636 0.002 0.000 0.115
H43 C4 #9 H41 5 1 5 0 109.472 0.636 0.002 0.000 0.115
H42 C4 #9 H43 5 1 5 0 107.979 -0.857 0.002 0.000 0.115
H43 C4 #9 H42 5 1 5 0 107.979 -0.857 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3032
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N2 C2 C3 #8 64 81 80 1 -2.118 0.002 0.025
C1 N2 C3 C2 #7 64 81 1 80 2.298 0.003 0.025
C2 N2 C3 C1 #6 80 81 1 64 -2.495 0.003 0.025
C1 N3 C4 H3 #10 64 40 1 28 -26.994 -0.080 -0.005
C1 N3 H3 C4 #9 64 40 28 1 27.289 -0.082 -0.005
C4 N3 H3 C1 #6 1 40 28 64 -25.182 -0.070 -0.005
C2 N4 H410 H420 #12 80 55 36 36 0.755 0.000 0.020
C2 N4 H420 H410 #11 80 55 36 36 -0.786 0.000 0.020
H410 N4 H420 C2 #7 36 55 36 80 0.793 0.000 0.020
N1 C1 N2 N3 #4 65 64 81 40 -0.736 0.000 0.040
N1 C1 N3 N2 #3 65 64 40 81 0.792 0.001 0.040
N2 C1 N3 N1 #2 81 64 40 65 -0.765 0.001 0.040
S1 C2 N2 N4 #5 44 80 81 55 0.000 0.000 0.080
S1 C2 N4 N2 #3 44 80 55 81 0.000 0.000 0.080
N2 C2 N4 S1 #1 81 80 55 44 0.000 0.000 0.080
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2199
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #2 C1 #6 N2 44 65 64 81 0 1.218 0.003 0.000 7.000 0.000
S1 N1 #2 C1 #6 N3 44 65 64 40 0 -179.664 0.000 0.000 7.000 0.000
S1 C2 #7 N2 #3 C1 44 80 81 64 0 1.375 0.002 0.000 4.000 0.000
S1 C2 #7 N2 #3 C3 44 80 81 1 0 -175.946 0.020 0.000 4.000 0.000
S1 C2 #7 N4 #5 H410 44 80 55 36 0 0.323 0.000 0.000 4.800 0.000
S1 C2 #7 N4 #5 H420 44 80 55 36 0 -178.796 0.002 0.000 4.800 0.000
N1 S1 #1 C2 #7 N2 65 44 80 81 0 -0.635 0.000 0.000 2.846 0.000
N1 S1 #1 C2 #7 N4 65 44 80 55 0 179.345 0.000 0.000 2.846 0.000
N1 C1 #6 N2 #3 C2 65 64 81 80 0 -1.744 0.006 0.000 6.000 0.000
N1 C1 #6 N2 #3 C3 65 64 81 1 0 175.790 0.032 0.000 6.000 0.000
N1 C1 #6 N3 #4 C4 65 64 40 1 0 5.032 0.028 0.000 3.600 0.000
N1 C1 #6 N3 #4 H3 65 64 40 28 0 153.136 0.735 0.000 3.600 0.000
N2 C1 #6 N3 #4 C4 81 64 40 1 0 -175.886 0.019 0.000 3.600 0.000
N2 C1 #6 N3 #4 H3 81 64 40 28 0 -27.781 0.782 0.000 3.600 0.000
N2 C2 #7 N4 #5 H410 81 80 55 36 0 -179.701 0.000 0.000 4.800 0.000
N2 C2 #7 N4 #5 H420 81 80 55 36 0 1.180 0.002 0.000 4.800 0.000
N3 C1 #6 N2 #3 C2 40 64 81 80 0 179.109 0.001 0.000 6.000 0.000
N3 C1 #6 N2 #3 C3 40 64 81 1 0 -3.358 0.021 0.000 6.000 0.000
N4 C2 #7 N2 #3 C1 55 80 81 64 0 -178.604 0.002 0.000 4.000 0.000
N4 C2 #7 N2 #3 C3 55 80 81 1 0 4.075 0.020 0.000 4.000 0.000
C1 N1 #2 S1 #1 C2 64 65 44 80 0 -0.323 0.000 0.000 7.000 0.000
C1 N2 #3 C3 #8 H31 64 81 1 5 0 -51.250 0.000 0.000 0.000 0.000
C1 N2 #3 C3 #8 H32 64 81 1 5 0 -170.346 0.000 0.000 0.000 0.000
C1 N2 #3 C3 #8 H33 64 81 1 5 0 70.060 0.000 0.000 0.000 0.000
C1 N3 #4 C4 #9 H41 64 40 1 5 0 -56.271 0.002 0.000 0.000 0.250
C1 N3 #4 C4 #9 H42 64 40 1 5 0 -175.030 0.004 0.000 0.000 0.250
C1 N3 #4 C4 #9 H43 64 40 1 5 0 66.013 0.006 0.000 0.000 0.250
C2 N2 #3 C3 #8 H31 80 81 1 5 0 125.843 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #8 H32 80 81 1 5 0 6.747 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #8 H33 80 81 1 5 0 -112.847 0.000 0.000 0.000 0.000
H3 N3 #4 C4 #9 H41 28 40 1 5 0 153.094 0.065 0.000 -0.097 0.203
H3 N3 #4 C4 #9 H42 28 40 1 5 0 34.335 0.048 0.000 -0.097 0.203
H3 N3 #4 C4 #9 H43 28 40 1 5 0 -84.622 -0.023 0.000 -0.097 0.203
TOTAL TORSION STRAIN ENERGY = 1.7799
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-107.143 7.714 19.355 -11.641 -116.528 1.671
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 S1 #1 3.756 -0.040 0.468 -0.508 -7.120 4.162 0.130
N4 #5 N1 #2 3.760 -0.071 0.079 -0.150 24.379 3.791 0.071
C1 #6 N4 #5 3.531 0.002 0.280 -0.278 -35.879 3.975 0.064
C2 #7 N3 #4 3.515 -0.023 0.248 -0.271 -49.112 3.890 0.070
C3 #8 S1 #1 3.938 -0.106 0.272 -0.378 4.099 4.180 0.128
C3 #8 N1 #2 3.657 -0.053 0.164 -0.218 -17.594 3.914 0.070
C3 #8 N3 #4 2.821 1.781 2.942 -1.161 -37.996 3.914 0.070
C3 #8 N4 #5 3.014 0.509 1.143 -0.634 -30.585 3.819 0.068
C4 #9 S1 #1 4.450 -0.113 0.057 -0.170 3.478 4.180 0.128
C4 #9 N1 #2 2.813 1.837 3.018 -1.181 -16.357 3.914 0.070
C4 #9 N2 #3 3.712 -0.066 0.098 -0.164 -18.254 3.819 0.068
C4 #9 C3 #8 4.275 -0.056 0.023 -0.079 14.567 3.938 0.068
H3 #10 N2 #3 2.639 0.081 0.307 -0.226 -27.677 3.146 0.036
H3 #10 C3 #8 2.577 0.259 0.572 -0.313 25.985 3.276 0.033
H410 #11 S1 #1 2.783 -0.030 0.031 -0.061 5.052 2.793 0.030
H410 #11 N2 #3 3.244 -0.035 0.024 -0.059 -25.416 3.146 0.036
H420 #12 N2 #3 2.645 0.076 0.299 -0.222 -31.062 3.146 0.036
H420 #12 C3 #8 2.766 0.062 0.261 -0.198 27.271 3.276 0.033
H31 #13 N3 #4 2.711 0.382 0.731 -0.349 0.000 3.563 0.030
H31 #13 C1 #6 2.721 0.660 1.080 -0.420 0.000 3.793 0.025
H31 #13 C2 #7 3.229 -0.011 0.098 -0.109 0.000 3.563 0.029
H31 #13 H3 #10 2.448 0.008 0.108 -0.100 0.000 2.792 0.021
H32 #14 S1 #1 4.317 -0.035 0.013 -0.048 0.000 3.929 0.044
H32 #14 N4 #5 2.657 0.297 0.628 -0.330 0.000 3.409 0.033
H32 #14 C1 #6 3.375 0.000 0.105 -0.105 0.000 3.793 0.025
H32 #14 C2 #7 2.656 0.485 0.870 -0.385 0.000 3.563 0.029
H32 #14 H420 #12 2.088 0.342 0.620 -0.278 0.000 2.792 0.021
H33 #15 N3 #4 2.907 0.123 0.346 -0.223 0.000 3.563 0.030
H33 #15 N4 #5 3.659 -0.028 0.013 -0.041 0.000 3.409 0.033
H33 #15 C1 #6 2.836 0.398 0.721 -0.323 0.000 3.793 0.025
H33 #15 C2 #7 3.153 0.004 0.131 -0.128 0.000 3.563 0.029
H33 #15 H3 #10 2.356 0.040 0.168 -0.127 0.000 2.792 0.021
H41 #16 S1 #1 4.364 -0.033 0.011 -0.045 0.000 3.929 0.044
H41 #16 N1 #2 2.740 0.329 0.655 -0.326 0.000 3.563 0.030
H41 #16 C1 #6 2.732 0.630 1.039 -0.409 0.000 3.793 0.025
H41 #16 H3 #10 2.938 -0.019 0.011 -0.030 0.000 2.792 0.021
H42 #17 C1 #6 3.321 0.010 0.127 -0.117 0.000 3.793 0.025
H42 #17 H3 #10 2.277 0.088 0.247 -0.159 0.000 2.792 0.021
H43 #18 N1 #2 2.921 0.112 0.328 -0.216 0.000 3.563 0.030
H43 #18 C1 #6 2.788 0.494 0.854 -0.360 0.000 3.793 0.025
H43 #18 H3 #10 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG 981051410
New Structure Name/Conformational Index: DEFTUD
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O N2 #2 N=N N3 #3 N=N C4 #4 C=N
N41 #5 NC=N C42 #6 CR C43 #7 CR N5 #8 N=C
C6 #9 CONN O61 #10 O=CN C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB
H12 #17 HC H13 #18 HC H14 #19 HC H15 #20 HC
H16 #21 HC H421 #22 HC H422 #23 HC H423 #24 HC
H431 #25 HC H432 #26 HC H433 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 N2 #2 9 N3 #3 9 C4 #4 3
N41 #5 40 C42 #6 1 C43 #7 1 N5 #8 9
C6 #9 3 O61 #10 7 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37
H12 #17 5 H13 #18 5 H14 #19 5 H15 #20 5
H16 #21 5 H421 #22 5 H422 #23 5 H423 #24 5
H431 #25 5 H432 #26 5 H433 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
N41 #5 0.000 C42 #6 0.000 C43 #7 0.000 N5 #8 0.000
C6 #9 0.000 O61 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
H12 #17 0.000 H13 #18 0.000 H14 #19 0.000 H15 #20 0.000
H16 #21 0.000 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000
H431 #25 0.000 H432 #26 0.000 H433 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.115 N2 #2 -0.062 N3 #3 -0.211 C4 #4 0.711
N41 #5 -0.788 C42 #6 0.369 C43 #7 0.369 N5 #8 -0.661
C6 #9 0.841 O61 #10 -0.570 C11 #11 0.117 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150
H12 #17 0.150 H13 #18 0.150 H14 #19 0.150 H15 #20 0.150
H16 #21 0.150 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000
H431 #25 0.000 H432 #26 0.000 H433 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -19.28219
Bond Stretching 3.01033
Angle Bending 17.79541
Out-of-Plane Bending -0.14329
Stretch-Bend 0.72958
Bond Torsion
Rotatable Bonds 1.40126
Ring Bonds 0.00741
Total Torsion 1.40867
Nonbonded
vdW Repulsion 69.63940
vdW Attraction -31.40224
Net vdW 38.23717
Electrostatic -80.32005
RMS gradient = 2.98E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 10 9 0 1.360 1.347 0.013 0.051 4.480
N1 #1 C6 #9 10 3 0 1.393 1.369 0.024 0.227 5.829
N1 #1 C11 #11 10 37 0 1.440 1.395 0.045 0.733 5.482
N2 #2 N3 #3 9 9 0 1.241 1.243 -0.002 0.002 7.256
N3 #3 C4 #4 9 3 1 1.372 1.364 0.008 0.030 6.273
C4 #4 N41 #5 3 40 0 1.393 1.370 0.023 0.226 6.110
C4 #4 N5 #8 3 9 0 1.292 1.290 0.002 0.003 10.077
N41 #5 C42 #6 40 1 0 1.458 1.446 0.012 0.053 4.922
N41 #5 C43 #7 40 1 0 1.456 1.446 0.010 0.034 4.922
C42 #6 H421 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C42 #6 H422 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C42 #6 H423 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C43 #7 H431 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C43 #7 H432 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C43 #7 H433 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
N5 #8 C6 #9 9 3 1 1.363 1.364 -0.001 0.001 6.273
C6 #9 O61 #10 3 7 0 1.228 1.222 0.006 0.033 12.950
C11 #11 C12 #12 37 37 0 1.412 1.374 0.038 0.530 5.573
C11 #11 C16 #16 37 37 0 1.403 1.374 0.029 0.326 5.573
C12 #12 C13 #13 37 37 0 1.400 1.374 0.026 0.260 5.573
C12 #12 H12 #17 37 5 0 1.088 1.084 0.004 0.006 5.306
C13 #13 C14 #14 37 37 0 1.388 1.374 0.014 0.080 5.573
C13 #13 H13 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C14 #14 C15 #15 37 37 0 1.389 1.374 0.015 0.093 5.573
C14 #14 H14 #19 37 5 0 1.087 1.084 0.003 0.003 5.306
C15 #15 C16 #16 37 37 0 1.402 1.374 0.028 0.302 5.573
C15 #15 H15 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C16 #16 H16 #21 37 5 0 1.085 1.084 0.001 0.000 5.306
TOTAL BOND STRAIN ENERGY = 3.0103
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 10 3 0 119.941 116.443 3.498 0.307 1.174
N2 N1 #1 C11 9 10 37 0 114.080 113.553 0.527 0.007 1.222
C6 N1 #1 C11 3 10 37 0 125.978 118.596 7.382 1.159 1.023
N1 N2 #2 N3 10 9 9 0 120.353 109.154 11.199 3.847 1.518
N2 N3 #3 C4 9 9 3 1 120.987 108.355 12.632 4.434 1.390
N3 C4 #4 N41 9 3 40 1 118.547 124.152 -5.605 0.729 1.018
N3 C4 #4 N5 9 3 9 1 122.194 120.094 2.100 0.107 1.119
N41 C4 #4 N5 40 3 9 0 119.259 128.078 -8.819 1.528 0.844
C4 N41 #5 C42 3 40 1 0 119.548 118.319 1.229 0.033 1.007
C4 N41 #5 C43 3 40 1 0 120.313 118.319 1.994 0.087 1.007
C42 N41 #5 C43 1 40 1 0 115.711 113.703 2.008 0.093 1.064
N41 C42 #6 H421 40 1 5 0 111.318 109.870 1.448 0.033 0.719
N41 C42 #6 H422 40 1 5 0 111.180 109.870 1.310 0.027 0.719
N41 C42 #6 H423 40 1 5 0 110.389 109.870 0.519 0.004 0.719
H421 C42 #6 H422 5 1 5 0 106.676 108.836 -2.160 0.054 0.516
H421 C42 #6 H423 5 1 5 0 108.223 108.836 -0.613 0.004 0.516
H422 C42 #6 H423 5 1 5 0 108.923 108.836 0.087 0.000 0.516
N41 C43 #7 H431 40 1 5 0 111.389 109.870 1.519 0.036 0.719
N41 C43 #7 H432 40 1 5 0 110.372 109.870 0.502 0.004 0.719
N41 C43 #7 H433 40 1 5 0 111.147 109.870 1.277 0.025 0.719
H431 C43 #7 H432 5 1 5 0 108.249 108.836 -0.587 0.004 0.516
H431 C43 #7 H433 5 1 5 0 106.697 108.836 -2.139 0.053 0.516
H432 C43 #7 H433 5 1 5 0 108.856 108.836 0.020 0.000 0.516
C4 N5 #8 C6 3 9 3 1 119.071 111.488 7.583 1.437 1.204
N1 C6 #9 N5 10 3 9 1 117.446 116.608 0.838 0.018 1.154
N1 C6 #9 O61 10 3 7 0 124.415 127.152 -2.737 0.152 0.907
N5 C6 #9 O61 9 3 7 1 118.138 127.084 -8.946 2.138 1.147
N1 C11 #11 C12 10 37 37 0 120.088 117.918 2.170 0.104 1.025
N1 C11 #11 C16 10 37 37 0 123.253 117.918 5.335 0.616 1.025
C12 C11 #11 C16 37 37 37 0 116.659 119.977 -3.318 0.165 0.669
C11 C12 #12 C13 37 37 37 0 121.882 119.977 1.905 0.052 0.669
C11 C12 #12 H12 37 37 5 0 121.171 120.571 0.600 0.004 0.563
C13 C12 #12 H12 37 37 5 0 116.948 120.571 -3.623 0.166 0.563
C12 C13 #13 C14 37 37 37 0 120.044 119.977 0.067 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.888 120.571 -0.683 0.006 0.563
C14 C13 #13 H13 37 37 5 0 120.068 120.571 -0.503 0.003 0.563
C13 C14 #14 C15 37 37 37 0 119.404 119.977 -0.573 0.005 0.669
C13 C14 #14 H14 37 37 5 0 120.352 120.571 -0.219 0.001 0.563
C15 C14 #14 H14 37 37 5 0 120.244 120.571 -0.327 0.001 0.563
C14 C15 #15 C16 37 37 37 0 120.447 119.977 0.470 0.003 0.669
C14 C15 #15 H15 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C16 C15 #15 H15 37 37 5 0 119.556 120.571 -1.015 0.013 0.563
C11 C16 #16 C15 37 37 37 0 121.564 119.977 1.587 0.037 0.669
C11 C16 #16 H16 37 37 5 0 122.366 120.571 1.795 0.039 0.563
C15 C16 #16 H16 37 37 5 0 116.071 120.571 -4.500 0.258 0.563
TOTAL ANGLE STRAIN ENERGY = 17.7954
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 10 3 0 119.941 3.498 0.013 0.034 0.300
C6 N1 #1 N2 3 10 9 0 119.941 3.498 0.024 0.063 0.300
N2 N1 #1 C11 9 10 37 0 114.080 0.527 0.013 0.005 0.300
C11 N1 #1 N2 37 10 9 0 114.080 0.527 0.045 0.018 0.300
C6 N1 #1 C11 3 10 37 0 125.978 7.382 0.024 0.132 0.300
C11 N1 #1 C6 37 10 3 0 125.978 7.382 0.045 0.251 0.300
N1 N2 #2 N3 10 9 9 0 120.353 11.199 0.013 0.108 0.300
N3 N2 #2 N1 9 9 10 0 120.353 11.199 -0.002 -0.015 0.300
N2 N3 #3 C4 9 9 3 1 120.987 12.632 -0.002 -0.016 0.300
C4 N3 #3 N2 3 9 9 1 120.987 12.632 0.008 0.078 0.300
N3 C4 #4 N41 9 3 40 1 118.547 -5.605 0.008 -0.035 0.300
N41 C4 #4 N3 40 3 9 1 118.547 -5.605 0.023 -0.098 0.300
N3 C4 #4 N5 9 3 9 1 122.194 2.100 0.008 0.013 0.300
N5 C4 #4 N3 9 3 9 1 122.194 2.100 0.002 0.003 0.300
N41 C4 #4 N5 40 3 9 0 119.259 -8.819 0.023 -0.134 0.260
N5 C4 #4 N41 9 3 40 0 119.259 -8.819 0.002 -0.031 0.680
C4 N41 #5 C42 3 40 1 0 119.548 1.229 0.023 0.021 0.300
C42 N41 #5 C4 1 40 3 0 119.548 1.229 0.012 0.011 0.300
C4 N41 #5 C43 3 40 1 0 120.313 1.994 0.023 0.035 0.300
C43 N41 #5 C4 1 40 3 0 120.313 1.994 0.010 0.015 0.300
C42 N41 #5 C43 1 40 1 0 115.711 2.008 0.012 0.019 0.300
C43 N41 #5 C42 1 40 1 0 115.711 2.008 0.010 0.015 0.300
N41 C42 #6 H421 40 1 5 0 111.318 1.448 0.012 0.015 0.335
H421 C42 #6 N41 5 1 40 0 111.318 1.448 0.002 0.000 0.023
N41 C42 #6 H422 40 1 5 0 111.180 1.310 0.012 0.014 0.335
H422 C42 #6 N41 5 1 40 0 111.180 1.310 0.002 0.000 0.023
N41 C42 #6 H423 40 1 5 0 110.389 0.519 0.012 0.005 0.335
H423 C42 #6 N41 5 1 40 0 110.389 0.519 0.002 0.000 0.023
H421 C42 #6 H422 5 1 5 0 106.676 -2.160 0.002 -0.001 0.115
H422 C42 #6 H421 5 1 5 0 106.676 -2.160 0.002 -0.001 0.115
H421 C42 #6 H423 5 1 5 0 108.223 -0.613 0.002 0.000 0.115
H423 C42 #6 H421 5 1 5 0 108.223 -0.613 0.002 0.000 0.115
H422 C42 #6 H423 5 1 5 0 108.923 0.087 0.002 0.000 0.115
H423 C42 #6 H422 5 1 5 0 108.923 0.087 0.002 0.000 0.115
N41 C43 #7 H431 40 1 5 0 111.389 1.519 0.010 0.013 0.335
H431 C43 #7 N41 5 1 40 0 111.389 1.519 0.002 0.000 0.023
N41 C43 #7 H432 40 1 5 0 110.372 0.502 0.010 0.004 0.335
H432 C43 #7 N41 5 1 40 0 110.372 0.502 0.002 0.000 0.023
N41 C43 #7 H433 40 1 5 0 111.147 1.277 0.010 0.011 0.335
H433 C43 #7 N41 5 1 40 0 111.147 1.277 0.002 0.000 0.023
H431 C43 #7 H432 5 1 5 0 108.249 -0.587 0.002 0.000 0.115
H432 C43 #7 H431 5 1 5 0 108.249 -0.587 0.002 0.000 0.115
H431 C43 #7 H433 5 1 5 0 106.697 -2.139 0.002 -0.001 0.115
H433 C43 #7 H431 5 1 5 0 106.697 -2.139 0.002 -0.001 0.115
H432 C43 #7 H433 5 1 5 0 108.856 0.020 0.002 0.000 0.115
H433 C43 #7 H432 5 1 5 0 108.856 0.020 0.002 0.000 0.115
C4 N5 #8 C6 3 9 3 1 119.071 7.583 0.002 0.012 0.300
C6 N5 #8 C4 3 9 3 1 119.071 7.583 -0.001 -0.006 0.300
N1 C6 #9 N5 10 3 9 1 117.446 0.838 0.024 0.015 0.300
N5 C6 #9 N1 9 3 10 1 117.446 0.838 -0.001 -0.001 0.300
N1 C6 #9 O61 10 3 7 0 124.415 -2.737 0.024 -0.058 0.353
O61 C6 #9 N1 7 3 10 0 124.415 -2.737 0.006 -0.032 0.771
N5 C6 #9 O61 9 3 7 2 118.138 -8.946 -0.001 0.007 0.300
O61 C6 #9 N5 7 3 9 2 118.138 -8.946 0.006 -0.040 0.300
N1 C11 #11 C12 10 37 37 0 120.088 2.170 0.045 0.074 0.300
C12 C11 #11 N1 37 37 10 0 120.088 2.170 0.038 0.062 0.300
N1 C11 #11 C16 10 37 37 0 123.253 5.335 0.045 0.181 0.300
C16 C11 #11 N1 37 37 10 0 123.253 5.335 0.029 0.118 0.300
C12 C11 #11 C16 37 37 37 0 116.659 -3.318 0.038 0.129 -0.411
C16 C11 #11 C12 37 37 37 0 116.659 -3.318 0.029 0.100 -0.411
C11 C12 #12 C13 37 37 37 0 121.882 1.905 0.038 -0.074 -0.411
C13 C12 #12 C11 37 37 37 0 121.882 1.905 0.026 -0.051 -0.411
C11 C12 #12 H12 37 37 5 0 121.171 0.600 0.038 0.014 0.250
H12 C12 #12 C11 5 37 37 0 121.171 0.600 0.004 0.002 0.279
C13 C12 #12 H12 37 37 5 0 116.948 -3.623 0.026 -0.059 0.250
H12 C12 #12 C13 5 37 37 0 116.948 -3.623 0.004 -0.010 0.279
C12 C13 #13 C14 37 37 37 0 120.044 0.067 0.026 -0.002 -0.411
C14 C13 #13 C12 37 37 37 0 120.044 0.067 0.014 -0.001 -0.411
C12 C13 #13 H13 37 37 5 0 119.888 -0.683 0.026 -0.011 0.250
H13 C13 #13 C12 5 37 37 0 119.888 -0.683 0.003 -0.001 0.279
C14 C13 #13 H13 37 37 5 0 120.068 -0.503 0.014 -0.005 0.250
H13 C13 #13 C14 5 37 37 0 120.068 -0.503 0.003 -0.001 0.279
C13 C14 #14 C15 37 37 37 0 119.404 -0.573 0.014 0.008 -0.411
C15 C14 #14 C13 37 37 37 0 119.404 -0.573 0.015 0.009 -0.411
C13 C14 #14 H14 37 37 5 0 120.352 -0.219 0.014 -0.002 0.250
H14 C14 #14 C13 5 37 37 0 120.352 -0.219 0.003 0.000 0.279
C15 C14 #14 H14 37 37 5 0 120.244 -0.327 0.015 -0.003 0.250
H14 C14 #14 C15 5 37 37 0 120.244 -0.327 0.003 -0.001 0.279
C14 C15 #15 C16 37 37 37 0 120.447 0.470 0.015 -0.008 -0.411
C16 C15 #15 C14 37 37 37 0 120.447 0.470 0.028 -0.014 -0.411
C14 C15 #15 H15 37 37 5 0 119.997 -0.574 0.015 -0.006 0.250
H15 C15 #15 C14 5 37 37 0 119.997 -0.574 0.004 -0.001 0.279
C16 C15 #15 H15 37 37 5 0 119.556 -1.015 0.028 -0.018 0.250
H15 C15 #15 C16 5 37 37 0 119.556 -1.015 0.004 -0.003 0.279
C11 C16 #16 C15 37 37 37 0 121.564 1.587 0.029 -0.048 -0.411
C15 C16 #16 C11 37 37 37 0 121.564 1.587 0.028 -0.046 -0.411
C11 C16 #16 H16 37 37 5 0 122.366 1.795 0.029 0.033 0.250
H16 C16 #16 C11 5 37 37 0 122.366 1.795 0.001 0.001 0.279
C15 C16 #16 H16 37 37 5 0 116.071 -4.500 0.028 -0.080 0.250
H16 C16 #16 C15 5 37 37 0 116.071 -4.500 0.001 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7296
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C6 C11 #11 9 10 3 37 0.246 0.000 -0.020
N2 N1 C11 C6 #9 9 10 37 3 -0.233 0.000 -0.020
C6 N1 C11 N2 #2 3 10 37 9 0.263 0.000 -0.020
N3 C4 N41 N5 #8 9 3 40 9 0.000 0.000 0.130
N3 C4 N5 N41 #5 9 3 9 40 0.000 0.000 0.130
N41 C4 N5 N3 #3 40 3 9 9 0.000 0.000 0.130
C4 N41 C42 C43 #7 3 40 1 1 -21.077 -0.049 -0.005
C4 N41 C43 C42 #6 3 40 1 1 21.248 -0.049 -0.005
C42 N41 C43 C4 #4 1 40 1 3 -20.318 -0.045 -0.005
N1 C6 N5 O61 #10 10 3 9 7 0.141 0.000 0.130
N1 C6 O61 N5 #8 10 3 7 9 -0.152 0.000 0.130
N5 C6 O61 N1 #1 9 3 7 10 0.142 0.000 0.130
N1 C11 C12 C16 #16 10 37 37 37 0.096 0.000 0.035
N1 C11 C16 C12 #12 10 37 37 37 -0.099 0.000 0.035
C12 C11 C16 N1 #1 37 37 37 10 0.093 0.000 0.035
C11 C12 C13 H12 #17 37 37 37 5 0.000 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015
C12 C13 C14 H13 #18 37 37 37 5 0.000 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015
C13 C14 C15 H14 #19 37 37 37 5 0.000 0.000 0.015
C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015
C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015
C14 C15 C16 H15 #20 37 37 37 5 0.000 0.000 0.015
C14 C15 H15 C16 #16 37 37 5 37 0.000 0.000 0.015
C16 C15 H15 C14 #14 37 37 5 37 0.000 0.000 0.015
C11 C16 C15 H16 #21 37 37 37 5 0.116 0.000 0.015
C11 C16 H16 C15 #15 37 37 5 37 -0.117 0.000 0.015
C15 C16 H16 C11 #11 37 37 5 37 0.110 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1433
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 10 9 9 3 0 -0.481 0.001 0.000 12.000 0.000
N1 C6 #9 N5 #8 C4 10 3 9 3 1 -0.612 0.000 0.000 1.800 0.000
N1 C11 #11 C12 #12 C13 10 37 37 37 0 -179.982 0.000 0.000 7.000 0.000
N1 C11 #11 C12 #12 H12 10 37 37 5 0 0.049 0.000 0.000 7.000 0.000
N1 C11 #11 C16 #16 C15 10 37 37 37 0 179.981 0.000 0.000 7.000 0.000
N1 C11 #11 C16 #16 H16 10 37 37 5 0 0.118 0.000 0.000 7.000 0.000
N2 N1 #1 C6 #9 N5 9 10 3 9 2 0.850 0.001 0.000 6.000 0.000
N2 N1 #1 C6 #9 O61 9 10 3 7 0 -178.979 0.002 0.000 6.000 0.000
N2 N1 #1 C11 #11 C12 9 10 37 37 0 0.612 0.001 0.000 6.000 0.000
N2 N1 #1 C11 #11 C16 9 10 37 37 0 -179.274 0.001 0.000 6.000 0.000
N2 N3 #3 C4 #4 N41 9 9 3 40 1 -179.243 0.000 0.000 1.800 0.000
N2 N3 #3 C4 #4 N5 9 9 3 9 1 0.735 0.000 0.000 1.800 0.000
N3 N2 #2 N1 #1 C6 9 9 10 3 0 -0.302 0.000 0.000 6.000 0.000
N3 N2 #2 N1 #1 C11 9 9 10 37 0 179.968 0.000 0.000 6.000 0.000
N3 C4 #4 N41 #5 C42 9 3 40 1 2 -169.254 0.125 0.000 3.600 0.000
N3 C4 #4 N41 #5 C43 9 3 40 1 2 -13.873 0.207 0.000 3.600 0.000
N3 C4 #4 N5 #8 C6 9 3 9 3 0 -0.144 0.000 0.000 16.000 0.000
C4 N41 #5 C42 #6 H421 3 40 1 5 0 -169.198 0.019 0.000 0.000 0.250
C4 N41 #5 C42 #6 H422 3 40 1 5 0 -50.409 0.015 0.000 0.000 0.250
C4 N41 #5 C42 #6 H423 3 40 1 5 0 70.592 0.019 0.000 0.000 0.250
C4 N41 #5 C43 #7 H431 3 40 1 5 0 169.318 0.019 0.000 0.000 0.250
C4 N41 #5 C43 #7 H432 3 40 1 5 0 -70.404 0.018 0.000 0.000 0.250
C4 N41 #5 C43 #7 H433 3 40 1 5 0 50.479 0.015 0.000 0.000 0.250
C4 N5 #8 C6 #9 O61 3 9 3 7 1 179.228 0.000 0.000 1.800 0.000
N41 C4 #4 N5 #8 C6 40 3 9 3 0 179.834 0.000 0.000 16.000 0.000
C42 N41 #5 C4 #4 N5 1 40 3 9 0 10.768 0.136 0.000 3.900 0.000
C42 N41 #5 C43 #7 H431 1 40 1 5 0 -34.400 0.096 0.000 0.000 0.250
C42 N41 #5 C43 #7 H432 1 40 1 5 0 85.878 0.098 0.000 0.000 0.250
C42 N41 #5 C43 #7 H433 1 40 1 5 0 -153.238 0.104 0.000 0.000 0.250
C43 N41 #5 C4 #4 N5 1 40 3 9 0 166.148 0.224 0.000 3.900 0.000
C43 N41 #5 C42 #6 H421 1 40 1 5 0 34.327 0.097 0.000 0.000 0.250
C43 N41 #5 C42 #6 H422 1 40 1 5 0 153.115 0.105 0.000 0.000 0.250
C43 N41 #5 C42 #6 H423 1 40 1 5 0 -85.883 0.098 0.000 0.000 0.250
N5 C6 #9 N1 #1 C11 9 3 10 37 2 -179.454 0.001 0.000 6.000 0.000
C6 N1 #1 C11 #11 C12 3 10 37 37 0 -179.100 0.001 0.000 6.000 0.000
C6 N1 #1 C11 #11 C16 3 10 37 37 0 1.014 0.002 0.000 6.000 0.000
O61 C6 #9 N1 #1 C11 7 3 10 37 0 0.717 0.001 0.000 6.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.034 0.000 0.000 7.000 0.000
C11 C16 #16 C15 #15 H15 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C12 C11 #11 C16 #16 C15 37 37 37 37 0 0.092 0.000 0.000 7.000 0.000
C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000
C13 C12 #12 C11 #11 C16 37 37 37 37 0 -0.089 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 C16 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000
C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.930 0.000 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C14 C15 #15 C16 #16 H16 37 37 37 5 0 179.837 0.000 0.000 7.000 0.000
C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.954 0.000 0.000 7.000 0.000
C16 C11 #11 C12 #12 H12 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000
C16 C15 #15 C14 #14 H14 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.014 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000
H15 C15 #15 C16 #16 H16 5 37 37 5 0 -0.124 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.4087
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-40.682 38.237 69.639 -31.402 -80.320 1.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.635 3.922 5.779 -1.858 -7.585 3.938 0.070
N41 #5 N1 #1 4.027 -0.069 0.046 -0.115 7.383 3.890 0.072
N41 #5 N2 #2 3.522 -0.040 0.214 -0.253 3.408 3.841 0.072
C42 #6 N3 #3 3.705 -0.064 0.119 -0.183 -5.165 3.867 0.069
C43 #7 N2 #2 4.036 -0.065 0.040 -0.105 -1.860 3.867 0.069
C43 #7 N3 #3 2.800 1.671 2.788 -1.118 -6.805 3.867 0.069
N5 #8 N2 #2 2.700 2.095 3.384 -1.289 3.712 3.789 0.072
N5 #8 C42 #6 2.757 2.002 3.237 -1.235 -21.649 3.867 0.069
N5 #8 C43 #7 3.635 -0.056 0.151 -0.207 -16.487 3.867 0.069
C6 #9 N3 #3 2.686 2.842 4.355 -1.512 -16.156 3.892 0.069
C6 #9 N41 #5 3.569 -0.026 0.238 -0.265 -45.620 3.938 0.070
C6 #9 C42 #6 4.116 -0.064 0.041 -0.105 24.745 3.961 0.068
O61 #10 N2 #2 3.528 -0.068 0.112 -0.181 2.460 3.655 0.072
O61 #10 N3 #3 3.913 -0.062 0.030 -0.092 10.077 3.655 0.072
O61 #10 C4 #4 3.391 -0.014 0.251 -0.265 -29.335 3.776 0.066
C11 #11 N3 #3 3.510 0.031 0.350 -0.318 -1.727 4.015 0.066
C11 #11 C4 #4 4.069 -0.067 0.072 -0.139 6.706 4.095 0.067
C11 #11 N5 #8 3.723 -0.046 0.172 -0.217 -5.105 4.015 0.066
C11 #11 O61 #10 2.937 0.948 1.733 -0.784 -5.561 3.916 0.061
C12 #12 N2 #2 2.703 3.518 5.221 -1.703 0.841 4.015 0.066
C12 #12 N3 #3 3.940 -0.066 0.085 -0.150 2.634 4.015 0.066
C12 #12 C6 #9 3.783 -0.044 0.181 -0.224 -8.196 4.095 0.067
C12 #12 O61 #10 4.337 -0.046 0.016 -0.062 6.472 3.916 0.061
C13 #13 N1 #1 3.766 -0.048 0.172 -0.220 1.126 4.055 0.068
C13 #13 N2 #2 4.102 -0.065 0.050 -0.115 0.744 4.015 0.066
C14 #14 N1 #1 4.281 -0.061 0.034 -0.095 1.323 4.055 0.068
C14 #14 C11 #11 2.841 3.370 5.039 -1.669 -1.512 4.193 0.068
C15 #15 N1 #1 3.785 -0.051 0.162 -0.213 1.120 4.055 0.068
C15 #15 C6 #9 4.429 -0.056 0.024 -0.080 -9.352 4.095 0.067
C15 #15 O61 #10 4.179 -0.053 0.026 -0.079 6.713 3.916 0.061
C15 #15 C12 #12 2.772 4.291 6.244 -1.952 1.986 4.193 0.068
C16 #16 N2 #2 3.671 -0.034 0.204 -0.238 0.623 4.015 0.066
C16 #16 N5 #8 4.383 -0.053 0.021 -0.075 7.428 4.015 0.066
C16 #16 C6 #9 3.028 1.249 2.193 -0.944 -10.207 4.095 0.067
C16 #16 O61 #10 2.842 1.429 2.396 -0.967 9.818 3.916 0.061
C16 #16 C13 #13 2.782 4.144 6.052 -1.908 1.979 4.193 0.068
H12 #17 N1 #1 2.715 0.374 0.719 -0.346 -1.554 3.563 0.030
H12 #17 N2 #2 2.371 1.500 2.252 -0.752 -1.275 3.489 0.031
H12 #17 N3 #3 3.506 -0.031 0.029 -0.060 -2.956 3.489 0.031
H12 #17 C14 #14 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025
H12 #17 C15 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025
H12 #17 C16 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H13 #18 C11 #11 3.436 -0.009 0.084 -0.094 1.254 3.793 0.025
H13 #18 C15 #15 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H13 #18 C16 #16 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025
H13 #18 H12 #17 2.435 0.081 0.238 -0.157 2.255 2.970 0.022
H14 #19 C11 #11 3.928 -0.023 0.016 -0.039 1.465 3.793 0.025
H14 #19 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H14 #19 C16 #16 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H14 #19 H13 #18 2.482 0.053 0.192 -0.139 2.213 2.970 0.022
H15 #20 C11 #11 3.426 -0.008 0.088 -0.095 1.258 3.793 0.025
H15 #20 C12 #12 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025
H15 #20 C13 #13 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H15 #20 H14 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H16 #21 N1 #1 2.789 0.253 0.544 -0.291 -1.513 3.563 0.030
H16 #21 C6 #9 2.780 0.326 0.637 -0.311 14.803 3.633 0.027
H16 #21 O61 #10 2.172 2.249 3.279 -1.029 -12.778 3.280 0.036
H16 #21 C12 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H16 #21 C13 #13 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025
H16 #21 C14 #14 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H16 #21 H15 #20 2.416 0.095 0.260 -0.165 2.273 2.970 0.022
H421 #22 C4 #4 3.378 -0.020 0.069 -0.088 0.000 3.633 0.027
H421 #22 C43 #7 2.597 0.706 1.170 -0.463 0.000 3.599 0.028
H422 #23 C4 #4 2.719 0.440 0.799 -0.359 0.000 3.633 0.027
H422 #23 C43 #7 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H422 #23 N5 #8 2.578 0.587 1.029 -0.442 0.000 3.489 0.031
H422 #23 C6 #9 3.870 -0.024 0.012 -0.036 0.000 3.633 0.027
H423 #24 C4 #4 2.843 0.234 0.504 -0.269 0.000 3.633 0.027
H423 #24 C43 #7 2.948 0.108 0.313 -0.205 0.000 3.599 0.028
H423 #24 N5 #8 2.962 0.050 0.231 -0.181 0.000 3.489 0.031
H431 #25 C4 #4 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027
H431 #25 C42 #6 2.597 0.704 1.167 -0.463 0.000 3.599 0.028
H431 #25 H421 #22 2.247 0.299 0.562 -0.263 0.000 2.970 0.022
H432 #26 N3 #3 3.017 0.026 0.187 -0.161 0.000 3.489 0.031
H432 #26 C4 #4 2.850 0.225 0.490 -0.265 0.000 3.633 0.027
H432 #26 C42 #6 2.947 0.108 0.314 -0.206 0.000 3.599 0.028
H432 #26 H423 #24 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022
H433 #27 N2 #2 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031
H433 #27 N3 #3 2.586 0.565 0.998 -0.433 0.000 3.489 0.031
H433 #27 C4 #4 2.730 0.418 0.768 -0.350 0.000 3.633 0.027
H433 #27 C42 #6 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T 981051410
New Structure Name/Conformational Index: DEFVAL
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N+=N C3 #3 CONN O31 #4 O=CN
N4 #5 N=C C5 #6 C=N N51 #7 NC=N C52 #8 CR
C53 #9 CR N21 #10 NC=C C22 #11 CB C23 #12 CB
C24 #13 CB C25 #14 CB C26 #15 CB C27 #16 CB
C28 #17 CR H23 #18 HC H24 #19 HC H26 #20 HC
H27 #21 HC H281 #22 HC H282 #23 HC H283 #24 HC
H521 #25 HC H522 #26 HC H523 #27 HC H531 #28 HC
H532 #29 HC H533 #30 HC H1 #31 HNCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 54 C3 #3 3 O31 #4 7
N4 #5 9 C5 #6 3 N51 #7 40 C52 #8 1
C53 #9 1 N21 #10 40 C22 #11 37 C23 #12 37
C24 #13 37 C25 #14 37 C26 #15 37 C27 #16 37
C28 #17 1 H23 #18 5 H24 #19 5 H26 #20 5
H27 #21 5 H281 #22 5 H282 #23 5 H283 #24 5
H521 #25 5 H522 #26 5 H523 #27 5 H531 #28 5
H532 #29 5 H533 #30 5 H1 #31 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 O31 #4 0.000
N4 #5 0.000 C5 #6 0.000 N51 #7 0.000 C52 #8 0.000
C53 #9 0.000 N21 #10 0.000 C22 #11 0.000 C23 #12 0.000
C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 C27 #16 0.000
C28 #17 0.000 H23 #18 0.000 H24 #19 0.000 H26 #20 0.000
H27 #21 0.000 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000
H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000
H532 #29 0.000 H533 #30 0.000 H1 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.093 N2 #2 0.393 C3 #3 1.110 O31 #4 -0.570
N4 #5 -0.661 C5 #6 0.711 N51 #7 -0.788 C52 #8 0.369
C53 #9 0.369 N21 #10 -0.340 C22 #11 0.100 C23 #12 -0.150
C24 #13 -0.150 C25 #14 -0.143 C26 #15 -0.150 C27 #16 -0.150
C28 #17 0.143 H23 #18 0.150 H24 #19 0.150 H26 #20 0.150
H27 #21 0.150 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000
H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000
H532 #29 0.000 H533 #30 0.000 H1 #31 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 13.92914
Bond Stretching 3.37304
Angle Bending 9.50247
Out-of-Plane Bending -0.56837
Stretch-Bend -0.10114
Bond Torsion
Rotatable Bonds 16.12932
Ring Bonds 0.12615
Total Torsion 16.25547
Nonbonded
vdW Repulsion 56.77368
vdW Attraction -29.53811
Net vdW 27.23557
Electrostatic -41.76790
RMS gradient = 3.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 54 0 1.332 1.323 0.009 0.027 4.991
N1 #1 C5 #6 9 3 1 1.397 1.364 0.033 0.455 6.273
N2 #2 C3 #3 54 3 1 1.537 1.563 -0.026 0.144 2.771
N2 #2 N21 #10 54 40 0 1.277 1.256 0.021 0.198 6.817
C3 #3 O31 #4 3 7 0 1.216 1.222 -0.006 0.038 12.950
C3 #3 N4 #5 3 9 1 1.341 1.364 -0.023 0.251 6.273
N4 #5 C5 #6 9 3 0 1.304 1.290 0.014 0.133 10.077
C5 #6 N51 #7 3 40 0 1.383 1.370 0.013 0.072 6.110
N51 #7 C52 #8 40 1 0 1.462 1.446 0.016 0.083 4.922
N51 #7 C53 #9 40 1 0 1.465 1.446 0.019 0.118 4.922
C52 #8 H521 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #8 H522 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C52 #8 H523 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
C53 #9 H531 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C53 #9 H532 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C53 #9 H533 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
N21 #10 C22 #11 40 37 0 1.419 1.398 0.021 0.182 6.168
N21 #10 H1 #31 40 28 0 1.025 1.018 0.007 0.021 6.576
C22 #11 C23 #12 37 37 0 1.403 1.374 0.029 0.323 5.573
C22 #11 C27 #16 37 37 0 1.404 1.374 0.030 0.333 5.573
C23 #12 C24 #13 37 37 0 1.398 1.374 0.024 0.212 5.573
C23 #12 H23 #18 37 5 0 1.088 1.084 0.004 0.008 5.306
C24 #13 C25 #14 37 37 0 1.398 1.374 0.024 0.222 5.573
C24 #13 H24 #19 37 5 0 1.090 1.084 0.006 0.012 5.306
C25 #14 C26 #15 37 37 0 1.398 1.374 0.024 0.219 5.573
C25 #14 C28 #17 37 1 0 1.502 1.486 0.016 0.088 4.957
C26 #15 C27 #16 37 37 0 1.397 1.374 0.023 0.207 5.573
C26 #15 H26 #20 37 5 0 1.089 1.084 0.005 0.011 5.306
C27 #16 H27 #21 37 5 0 1.088 1.084 0.004 0.007 5.306
C28 #17 H281 #22 1 5 0 1.094 1.093 0.001 0.001 4.766
C28 #17 H282 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C28 #17 H283 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.3730
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C5 54 9 3 1 101.117 98.943 2.174 0.168 1.643
N1 N2 #2 C3 9 54 3 1 109.465 114.457 -4.992 0.638 1.128
N1 N2 #2 N21 9 54 40 0 129.478 123.403 6.075 0.926 1.195
C3 N2 #2 N21 3 54 40 1 121.032 116.439 4.593 0.495 1.105
N2 C3 #3 O31 54 3 7 1 120.291 114.184 6.107 1.008 1.288
N2 C3 #3 N4 54 3 9 2 104.718 108.056 -3.338 0.311 1.244
O31 C3 #3 N4 7 3 9 1 134.970 127.084 7.886 1.478 1.147
C3 N4 #5 C5 3 9 3 1 106.170 111.488 -5.318 0.774 1.204
N1 C5 #6 N4 9 3 9 1 118.529 120.094 -1.565 0.061 1.119
N1 C5 #6 N51 9 3 40 1 120.490 124.152 -3.662 0.307 1.018
N4 C5 #6 N51 9 3 40 0 120.979 128.078 -7.099 0.979 0.844
C5 N51 #7 C52 3 40 1 0 121.351 118.319 3.032 0.199 1.007
C5 N51 #7 C53 3 40 1 0 120.349 118.319 2.030 0.090 1.007
C52 N51 #7 C53 1 40 1 0 114.909 113.703 1.206 0.034 1.064
N51 C52 #8 H521 40 1 5 0 110.993 109.870 1.123 0.020 0.719
N51 C52 #8 H522 40 1 5 0 111.440 109.870 1.570 0.038 0.719
N51 C52 #8 H523 40 1 5 0 110.141 109.870 0.271 0.001 0.719
H521 C52 #8 H522 5 1 5 0 106.903 108.836 -1.933 0.043 0.516
H521 C52 #8 H523 5 1 5 0 108.771 108.836 -0.065 0.000 0.516
H522 C52 #8 H523 5 1 5 0 108.481 108.836 -0.355 0.001 0.516
N51 C53 #9 H531 40 1 5 0 111.005 109.870 1.135 0.020 0.719
N51 C53 #9 H532 40 1 5 0 110.165 109.870 0.295 0.001 0.719
N51 C53 #9 H533 40 1 5 0 111.382 109.870 1.512 0.036 0.719
H531 C53 #9 H532 5 1 5 0 108.908 108.836 0.072 0.000 0.516
H531 C53 #9 H533 5 1 5 0 106.863 108.836 -1.973 0.045 0.516
H532 C53 #9 H533 5 1 5 0 108.408 108.836 -0.428 0.002 0.516
N2 N21 #10 C22 54 40 37 0 114.642 107.777 6.865 1.371 1.394
N2 N21 #10 H1 54 40 28 0 118.209 118.714 -0.505 0.004 0.738
C22 N21 #10 H1 37 40 28 0 111.171 110.288 0.883 0.011 0.662
N21 C22 #11 C23 40 37 37 0 119.673 121.633 -1.960 0.089 1.045
N21 C22 #11 C27 40 37 37 0 121.675 121.633 0.042 0.000 1.045
C23 C22 #11 C27 37 37 37 0 118.601 119.977 -1.376 0.028 0.669
C22 C23 #12 C24 37 37 37 0 120.599 119.977 0.622 0.006 0.669
C22 C23 #12 H23 37 37 5 0 121.452 120.571 0.881 0.010 0.563
C24 C23 #12 H23 37 37 5 0 117.948 120.571 -2.623 0.086 0.563
C23 C24 #13 C25 37 37 37 0 120.542 119.977 0.565 0.005 0.669
C23 C24 #13 H24 37 37 5 0 119.471 120.571 -1.100 0.015 0.563
C25 C24 #13 H24 37 37 5 0 119.985 120.571 -0.586 0.004 0.563
C24 C25 #14 C26 37 37 37 0 119.099 119.977 -0.878 0.011 0.669
C24 C25 #14 C28 37 37 1 0 120.422 120.419 0.003 0.000 0.803
C26 C25 #14 C28 37 37 1 0 120.443 120.419 0.024 0.000 0.803
C25 C26 #15 C27 37 37 37 0 120.478 119.977 0.501 0.004 0.669
C25 C26 #15 H26 37 37 5 0 120.025 120.571 -0.546 0.004 0.563
C27 C26 #15 H26 37 37 5 0 119.492 120.571 -1.079 0.014 0.563
C22 C27 #16 C26 37 37 37 0 120.671 119.977 0.694 0.007 0.669
C22 C27 #16 H27 37 37 5 0 121.119 120.571 0.548 0.004 0.563
C26 C27 #16 H27 37 37 5 0 118.188 120.571 -2.383 0.071 0.563
C25 C28 #17 H281 37 1 5 0 109.949 109.491 0.458 0.003 0.627
C25 C28 #17 H282 37 1 5 0 110.882 109.491 1.391 0.026 0.627
C25 C28 #17 H283 37 1 5 0 110.888 109.491 1.397 0.027 0.627
H281 C28 #17 H282 5 1 5 0 108.901 108.836 0.065 0.000 0.516
H281 C28 #17 H283 5 1 5 0 108.901 108.836 0.065 0.000 0.516
H282 C28 #17 H283 5 1 5 0 107.246 108.836 -1.590 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 9.5025
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C5 54 9 3 1 101.117 2.174 0.009 0.014 0.300
C5 N1 #1 N2 3 9 54 1 101.117 2.174 0.033 0.054 0.300
N1 N2 #2 C3 9 54 3 1 109.465 -4.992 0.009 -0.033 0.300
C3 N2 #2 N1 3 54 9 1 109.465 -4.992 -0.026 0.098 0.300
N1 N2 #2 N21 9 54 40 0 129.478 6.075 0.009 0.040 0.300
N21 N2 #2 N1 40 54 9 0 129.478 6.075 0.021 0.094 0.300
C3 N2 #2 N21 3 54 40 1 121.032 4.593 -0.026 -0.090 0.300
N21 N2 #2 C3 40 54 3 1 121.032 4.593 0.021 0.071 0.300
N2 C3 #3 O31 54 3 7 2 120.291 6.107 -0.026 -0.120 0.300
O31 C3 #3 N2 7 3 54 2 120.291 6.107 -0.006 -0.029 0.300
N2 C3 #3 N4 54 3 9 3 104.718 -3.338 -0.026 0.066 0.300
N4 C3 #3 N2 9 3 54 3 104.718 -3.338 -0.023 0.058 0.300
O31 C3 #3 N4 7 3 9 2 134.970 7.886 -0.006 -0.038 0.300
N4 C3 #3 O31 9 3 7 2 134.970 7.886 -0.023 -0.137 0.300
C3 N4 #5 C5 3 9 3 1 106.170 -5.318 -0.023 0.092 0.300
C5 N4 #5 C3 3 9 3 1 106.170 -5.318 0.014 -0.055 0.300
N1 C5 #6 N4 9 3 9 1 118.529 -1.565 0.033 -0.039 0.300
N4 C5 #6 N1 9 3 9 1 118.529 -1.565 0.014 -0.016 0.300
N1 C5 #6 N51 9 3 40 1 120.490 -3.662 0.033 -0.091 0.300
N51 C5 #6 N1 40 3 9 1 120.490 -3.662 0.013 -0.036 0.300
N4 C5 #6 N51 9 3 40 0 120.979 -7.099 0.014 -0.166 0.680
N51 C5 #6 N4 40 3 9 0 120.979 -7.099 0.013 -0.060 0.260
C5 N51 #7 C52 3 40 1 0 121.351 3.032 0.013 0.030 0.300
C52 N51 #7 C5 1 40 3 0 121.351 3.032 0.016 0.035 0.300
C5 N51 #7 C53 3 40 1 0 120.349 2.030 0.013 0.020 0.300
C53 N51 #7 C5 1 40 3 0 120.349 2.030 0.019 0.028 0.300
C52 N51 #7 C53 1 40 1 0 114.909 1.206 0.016 0.014 0.300
C53 N51 #7 C52 1 40 1 0 114.909 1.206 0.019 0.017 0.300
N51 C52 #8 H521 40 1 5 0 110.993 1.123 0.016 0.015 0.335
H521 C52 #8 N51 5 1 40 0 110.993 1.123 0.002 0.000 0.023
N51 C52 #8 H522 40 1 5 0 111.440 1.570 0.016 0.021 0.335
H522 C52 #8 N51 5 1 40 0 111.440 1.570 0.002 0.000 0.023
N51 C52 #8 H523 40 1 5 0 110.141 0.271 0.016 0.004 0.335
H523 C52 #8 N51 5 1 40 0 110.141 0.271 0.002 0.000 0.023
H521 C52 #8 H522 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115
H522 C52 #8 H521 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115
H521 C52 #8 H523 5 1 5 0 108.771 -0.065 0.002 0.000 0.115
H523 C52 #8 H521 5 1 5 0 108.771 -0.065 0.002 0.000 0.115
H522 C52 #8 H523 5 1 5 0 108.481 -0.355 0.002 0.000 0.115
H523 C52 #8 H522 5 1 5 0 108.481 -0.355 0.002 0.000 0.115
N51 C53 #9 H531 40 1 5 0 111.005 1.135 0.019 0.018 0.335
H531 C53 #9 N51 5 1 40 0 111.005 1.135 0.002 0.000 0.023
N51 C53 #9 H532 40 1 5 0 110.165 0.295 0.019 0.005 0.335
H532 C53 #9 N51 5 1 40 0 110.165 0.295 0.002 0.000 0.023
N51 C53 #9 H533 40 1 5 0 111.382 1.512 0.019 0.024 0.335
H533 C53 #9 N51 5 1 40 0 111.382 1.512 0.002 0.000 0.023
H531 C53 #9 H532 5 1 5 0 108.908 0.072 0.002 0.000 0.115
H532 C53 #9 H531 5 1 5 0 108.908 0.072 0.002 0.000 0.115
H531 C53 #9 H533 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115
H533 C53 #9 H531 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115
H532 C53 #9 H533 5 1 5 0 108.408 -0.428 0.002 0.000 0.115
H533 C53 #9 H532 5 1 5 0 108.408 -0.428 0.002 0.000 0.115
N2 N21 #10 C22 54 40 37 0 114.642 6.865 0.021 0.106 0.300
C22 N21 #10 N2 37 40 54 0 114.642 6.865 0.021 0.107 0.300
N2 N21 #10 H1 54 40 28 0 118.209 -0.505 0.021 -0.008 0.300
H1 N21 #10 N2 28 40 54 0 118.209 -0.505 0.007 -0.001 0.100
C22 N21 #10 H1 37 40 28 0 111.171 0.883 0.021 0.019 0.423
H1 N21 #10 C22 28 40 37 0 111.171 0.883 0.007 0.003 0.186
N21 C22 #11 C23 40 37 37 0 119.673 -1.960 0.021 -0.092 0.901
C23 C22 #11 N21 37 37 40 0 119.673 -1.960 0.029 -0.062 0.429
N21 C22 #11 C27 40 37 37 0 121.675 0.042 0.021 0.002 0.901
C27 C22 #11 N21 37 37 40 0 121.675 0.042 0.030 0.001 0.429
C23 C22 #11 C27 37 37 37 0 118.601 -1.376 0.029 0.042 -0.411
C27 C22 #11 C23 37 37 37 0 118.601 -1.376 0.030 0.042 -0.411
C22 C23 #12 C24 37 37 37 0 120.599 0.622 0.029 -0.019 -0.411
C24 C23 #12 C22 37 37 37 0 120.599 0.622 0.024 -0.015 -0.411
C22 C23 #12 H23 37 37 5 0 121.452 0.881 0.029 0.016 0.250
H23 C23 #12 C22 5 37 37 0 121.452 0.881 0.004 0.003 0.279
C24 C23 #12 H23 37 37 5 0 117.948 -2.623 0.024 -0.039 0.250
H23 C23 #12 C24 5 37 37 0 117.948 -2.623 0.004 -0.008 0.279
C23 C24 #13 C25 37 37 37 0 120.542 0.565 0.024 -0.014 -0.411
C25 C24 #13 C23 37 37 37 0 120.542 0.565 0.024 -0.014 -0.411
C23 C24 #13 H24 37 37 5 0 119.471 -1.100 0.024 -0.016 0.250
H24 C24 #13 C23 5 37 37 0 119.471 -1.100 0.006 -0.004 0.279
C25 C24 #13 H24 37 37 5 0 119.985 -0.586 0.024 -0.009 0.250
H24 C24 #13 C25 5 37 37 0 119.985 -0.586 0.006 -0.002 0.279
C24 C25 #14 C26 37 37 37 0 119.099 -0.878 0.024 0.022 -0.411
C26 C25 #14 C24 37 37 37 0 119.099 -0.878 0.024 0.022 -0.411
C24 C25 #14 C28 37 37 1 0 120.422 0.003 0.024 0.000 0.311
C28 C25 #14 C24 1 37 37 0 120.422 0.003 0.016 0.000 0.485
C26 C25 #14 C28 37 37 1 0 120.443 0.024 0.024 0.000 0.311
C28 C25 #14 C26 1 37 37 0 120.443 0.024 0.016 0.000 0.485
C25 C26 #15 C27 37 37 37 0 120.478 0.501 0.024 -0.012 -0.411
C27 C26 #15 C25 37 37 37 0 120.478 0.501 0.023 -0.012 -0.411
C25 C26 #15 H26 37 37 5 0 120.025 -0.546 0.024 -0.008 0.250
H26 C26 #15 C25 5 37 37 0 120.025 -0.546 0.005 -0.002 0.279
C27 C26 #15 H26 37 37 5 0 119.492 -1.079 0.023 -0.016 0.250
H26 C26 #15 C27 5 37 37 0 119.492 -1.079 0.005 -0.004 0.279
C22 C27 #16 C26 37 37 37 0 120.671 0.694 0.030 -0.021 -0.411
C26 C27 #16 C22 37 37 37 0 120.671 0.694 0.023 -0.017 -0.411
C22 C27 #16 H27 37 37 5 0 121.119 0.548 0.030 0.010 0.250
H27 C27 #16 C22 5 37 37 0 121.119 0.548 0.004 0.002 0.279
C26 C27 #16 H27 37 37 5 0 118.188 -2.383 0.023 -0.035 0.250
H27 C27 #16 C26 5 37 37 0 118.188 -2.383 0.004 -0.007 0.279
C25 C28 #17 H281 37 1 5 0 109.949 0.458 0.016 0.005 0.287
H281 C28 #17 C25 5 1 37 0 109.949 0.458 0.001 0.000 0.074
C25 C28 #17 H282 37 1 5 0 110.882 1.391 0.016 0.016 0.287
H282 C28 #17 C25 5 1 37 0 110.882 1.391 0.002 0.001 0.074
C25 C28 #17 H283 37 1 5 0 110.888 1.397 0.016 0.016 0.287
H283 C28 #17 C25 5 1 37 0 110.888 1.397 0.002 0.001 0.074
H281 C28 #17 H282 5 1 5 0 108.901 0.065 0.001 0.000 0.115
H282 C28 #17 H281 5 1 5 0 108.901 0.065 0.002 0.000 0.115
H281 C28 #17 H283 5 1 5 0 108.901 0.065 0.001 0.000 0.115
H283 C28 #17 H281 5 1 5 0 108.901 0.065 0.002 0.000 0.115
H282 C28 #17 H283 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115
H283 C28 #17 H282 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 N2 C3 N21 #10 9 54 3 40 -1.410 0.001 0.020
N1 N2 N21 C3 #3 9 54 40 3 1.723 0.001 0.020
C3 N2 N21 N1 #1 3 54 40 9 -1.552 0.001 0.020
N2 C3 O31 N4 #5 54 3 7 9 -1.370 0.005 0.130
N2 C3 N4 O31 #4 54 3 9 7 1.223 0.004 0.130
O31 C3 N4 N2 #2 7 3 9 54 -1.672 0.008 0.130
N1 C5 N4 N51 #7 9 3 9 40 0.435 0.001 0.130
N1 C5 N51 N4 #5 9 3 40 9 -0.444 0.001 0.130
N4 C5 N51 N1 #1 9 3 40 9 0.446 0.001 0.130
C5 N51 C52 C53 #9 3 40 1 1 18.726 -0.038 -0.005
C5 N51 C53 C52 #8 3 40 1 1 -18.524 -0.038 -0.005
C52 N51 C53 C5 #6 1 40 1 3 17.595 -0.034 -0.005
N2 N21 C22 H1 #31 54 40 37 28 -39.194 -0.168 -0.005
N2 N21 H1 C22 #11 54 40 28 37 40.678 -0.181 -0.005
C22 N21 H1 N2 #2 37 40 28 54 -38.022 -0.158 -0.005
N21 C22 C23 C27 #16 40 37 37 37 2.237 0.005 0.046
N21 C22 C27 C23 #12 40 37 37 37 -2.284 0.005 0.046
C23 C22 C27 N21 #10 37 37 37 40 2.214 0.005 0.046
C22 C23 C24 H23 #18 37 37 37 5 0.000 0.000 0.015
C22 C23 H23 C24 #13 37 37 5 37 0.000 0.000 0.015
C24 C23 H23 C22 #11 37 37 5 37 0.000 0.000 0.015
C23 C24 C25 H24 #19 37 37 37 5 0.357 0.000 0.015
C23 C24 H24 C25 #14 37 37 5 37 -0.354 0.000 0.015
C25 C24 H24 C23 #12 37 37 5 37 0.355 0.000 0.015
C24 C25 C26 C28 #17 37 37 37 1 -1.872 0.003 0.040
C24 C25 C28 C26 #15 37 37 1 37 1.897 0.003 0.040
C26 C25 C28 C24 #13 37 37 1 37 -1.897 0.003 0.040
C25 C26 C27 H26 #20 37 37 37 5 0.702 0.000 0.015
C25 C26 H26 C27 #16 37 37 5 37 -0.698 0.000 0.015
C27 C26 H26 C25 #14 37 37 5 37 0.695 0.000 0.015
C22 C27 C26 H27 #21 37 37 37 5 -1.471 0.001 0.015
C22 C27 H27 C26 #15 37 37 5 37 1.478 0.001 0.015
C26 C27 H27 C22 #11 37 37 5 37 -1.436 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5684
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 O31 9 54 3 7 1 -178.961 0.001 0.000 2.500 0.000
N1 N2 #2 C3 #3 N4 9 54 3 9 1 -0.377 0.000 0.000 2.500 0.000
N1 N2 #2 N21 #10 C22 9 54 40 37 0 34.821 1.174 0.000 3.600 0.000
N1 N2 #2 N21 #10 H1 9 54 40 28 0 169.004 0.131 0.000 3.600 0.000
N1 C5 #6 N4 #5 C3 9 3 9 3 0 -0.027 0.000 0.000 16.000 0.000
N1 C5 #6 N51 #7 C52 9 3 40 1 2 -13.275 0.190 0.000 3.600 0.000
N1 C5 #6 N51 #7 C53 9 3 40 1 2 -171.435 0.080 0.000 3.600 0.000
N2 N1 #1 C5 #6 N4 54 9 3 9 1 -0.215 0.000 0.000 1.800 0.000
N2 N1 #1 C5 #6 N51 54 9 3 40 1 -179.710 0.000 0.000 1.800 0.000
N2 C3 #3 N4 #5 C5 54 3 9 3 1 0.227 0.000 0.000 1.800 0.000
N2 N21 #10 C22 #11 C23 54 40 37 37 0 106.057 3.694 0.000 4.000 0.000
N2 N21 #10 C22 #11 C27 54 40 37 37 0 -71.314 3.589 0.000 4.000 0.000
C3 N2 #2 N1 #1 C5 3 54 9 3 0 0.334 0.000 0.000 12.000 0.000
C3 N2 #2 N21 #10 C22 3 54 40 37 2 -147.190 1.057 0.000 3.600 0.000
C3 N2 #2 N21 #10 H1 3 54 40 28 2 -13.007 0.182 0.000 3.600 0.000
C3 N4 #5 C5 #6 N51 3 9 3 40 0 179.465 0.001 0.000 16.000 0.000
O31 C3 #3 N2 #2 N21 7 3 54 40 1 2.685 0.005 0.000 2.500 0.000
O31 C3 #3 N4 #5 C5 7 3 9 3 1 178.498 0.001 0.000 1.800 0.000
N4 C3 #3 N2 #2 N21 9 3 54 40 1 -178.732 0.001 0.000 2.500 0.000
N4 C5 #6 N51 #7 C52 9 3 40 1 0 167.243 0.190 0.000 3.900 0.000
N4 C5 #6 N51 #7 C53 9 3 40 1 0 9.083 0.097 0.000 3.900 0.000
C5 N1 #1 N2 #2 N21 3 9 54 40 0 178.507 0.008 0.000 12.000 0.000
C5 N51 #7 C52 #8 H521 3 40 1 5 0 46.319 0.031 0.000 0.000 0.250
C5 N51 #7 C52 #8 H522 3 40 1 5 0 165.348 0.035 0.000 0.000 0.250
C5 N51 #7 C52 #8 H523 3 40 1 5 0 -74.202 0.033 0.000 0.000 0.250
C5 N51 #7 C53 #9 H531 3 40 1 5 0 -47.482 0.026 0.000 0.000 0.250
C5 N51 #7 C53 #9 H532 3 40 1 5 0 73.234 0.029 0.000 0.000 0.250
C5 N51 #7 C53 #9 H533 3 40 1 5 0 -166.431 0.030 0.000 0.000 0.250
C52 N51 #7 C53 #9 H531 1 40 1 5 0 153.023 0.105 0.000 0.000 0.250
C52 N51 #7 C53 #9 H532 1 40 1 5 0 -86.261 0.101 0.000 0.000 0.250
C52 N51 #7 C53 #9 H533 1 40 1 5 0 34.073 0.099 0.000 0.000 0.250
C53 N51 #7 C52 #8 H521 1 40 1 5 0 -154.411 0.096 0.000 0.000 0.250
C53 N51 #7 C52 #8 H522 1 40 1 5 0 -35.382 0.090 0.000 0.000 0.250
C53 N51 #7 C52 #8 H523 1 40 1 5 0 85.068 0.093 0.000 0.000 0.250
N21 C22 #11 C23 #12 C24 40 37 37 37 0 -177.720 0.011 0.000 7.000 0.000
N21 C22 #11 C23 #12 H23 40 37 37 5 0 2.232 0.011 0.000 7.000 0.000
N21 C22 #11 C27 #16 C26 40 37 37 37 0 177.753 0.011 0.000 7.000 0.000
N21 C22 #11 C27 #16 H27 40 37 37 5 0 -3.965 0.033 0.000 7.000 0.000
C22 C23 #12 C24 #13 C25 37 37 37 37 0 -0.467 0.000 0.000 7.000 0.000
C22 C23 #12 C24 #13 H24 37 37 37 5 0 179.944 0.000 0.000 7.000 0.000
C22 C27 #16 C26 #15 C25 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000
C22 C27 #16 C26 #15 H26 37 37 37 5 0 179.488 0.001 0.000 7.000 0.000
C23 C22 #11 N21 #10 H1 37 37 40 28 0 -31.280 2.937 0.715 2.628 3.355
C23 C22 #11 C27 #16 C26 37 37 37 37 0 0.355 0.000 0.000 7.000 0.000
C23 C22 #11 C27 #16 H27 37 37 37 5 0 178.636 0.004 0.000 7.000 0.000
C23 C24 #13 C25 #14 C26 37 37 37 37 0 1.108 0.003 0.000 7.000 0.000
C23 C24 #13 C25 #14 C28 37 37 37 1 0 178.937 0.002 0.000 7.000 0.000
C24 C23 #12 C22 #11 C27 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000
C24 C25 #14 C26 #15 C27 37 37 37 37 0 -1.021 0.002 0.000 7.000 0.000
C24 C25 #14 C26 #15 H26 37 37 37 5 0 179.789 0.000 0.000 7.000 0.000
C24 C25 #14 C28 #17 H281 37 37 1 5 0 -88.814 -0.236 0.000 -0.420 0.391
C24 C25 #14 C28 #17 H282 37 37 1 5 0 31.670 0.063 0.000 -0.420 0.391
C24 C25 #14 C28 #17 H283 37 37 1 5 0 150.697 0.088 0.000 -0.420 0.391
C25 C24 #13 C23 #12 H23 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000
C25 C26 #15 C27 #16 H27 37 37 37 5 0 -178.037 0.008 0.000 7.000 0.000
C26 C25 #14 C24 #13 H24 37 37 37 5 0 -179.305 0.001 0.000 7.000 0.000
C26 C25 #14 C28 #17 H281 37 37 1 5 0 88.985 -0.235 0.000 -0.420 0.391
C26 C25 #14 C28 #17 H282 37 37 1 5 0 -150.530 0.088 0.000 -0.420 0.391
C26 C25 #14 C28 #17 H283 37 37 1 5 0 -31.503 0.065 0.000 -0.420 0.391
C27 C22 #11 N21 #10 H1 37 37 40 28 0 151.349 2.207 0.715 2.628 3.355
C27 C22 #11 C23 #12 H23 37 37 37 5 0 179.684 0.000 0.000 7.000 0.000
C27 C26 #15 C25 #14 C28 37 37 37 1 0 -178.850 0.003 0.000 7.000 0.000
C28 C25 #14 C24 #13 H24 1 37 37 5 0 -1.476 0.005 0.000 7.000 0.000
C28 C25 #14 C26 #15 H26 1 37 37 5 0 1.960 0.008 0.000 7.000 0.000
H23 C23 #12 C24 #13 H24 5 37 37 5 0 -0.011 0.000 0.000 7.000 0.000
H26 C26 #15 C27 #16 H27 5 37 37 5 0 1.157 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 16.2555
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
1.597 27.236 56.774 -29.538 -41.768 16.129
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O31 #4 N1 #1 3.470 -0.063 0.138 -0.201 3.751 3.655 0.072
C5 #6 O31 #4 3.321 0.019 0.322 -0.303 -29.940 3.776 0.066
N51 #7 N2 #2 3.434 0.104 0.506 -0.402 -22.146 4.032 0.071
N51 #7 C3 #3 3.439 0.035 0.372 -0.337 -62.455 3.938 0.070
C52 #8 N1 #1 2.866 1.255 2.217 -0.962 -2.931 3.867 0.069
C52 #8 N2 #2 4.144 -0.068 0.052 -0.119 11.486 4.053 0.069
C52 #8 C3 #3 4.577 -0.042 0.010 -0.052 29.402 3.961 0.068
C52 #8 N4 #5 3.667 -0.061 0.135 -0.196 -16.346 3.867 0.069
C53 #9 N1 #1 3.751 -0.067 0.102 -0.169 -2.249 3.867 0.069
C53 #9 N2 #2 4.560 -0.049 0.015 -0.064 10.448 4.053 0.069
C53 #9 C3 #3 4.123 -0.064 0.040 -0.104 32.602 3.961 0.068
C53 #9 N4 #5 2.804 1.643 2.750 -1.107 -21.289 3.867 0.069
N21 #10 O31 #4 2.809 0.984 1.842 -0.858 16.883 3.717 0.070
N21 #10 N4 #5 3.485 -0.029 0.243 -0.271 15.834 3.841 0.072
N21 #10 C5 #6 3.372 0.086 0.468 -0.383 -17.594 3.938 0.070
C22 #11 N1 #1 2.813 2.326 3.646 -1.321 -0.809 4.015 0.066
C22 #11 C3 #3 3.651 -0.004 0.279 -0.283 7.470 4.095 0.067
C22 #11 O31 #4 4.094 -0.057 0.034 -0.091 -4.568 3.916 0.061
C22 #11 N4 #5 4.495 -0.048 0.015 -0.063 -4.829 4.015 0.066
C22 #11 C5 #6 4.078 -0.067 0.071 -0.138 5.720 4.095 0.067
C23 #12 N1 #1 3.864 -0.063 0.108 -0.170 1.184 4.015 0.066
C23 #12 N2 #2 3.258 0.618 1.315 -0.696 -4.438 4.174 0.070
C23 #12 C3 #3 4.376 -0.058 0.028 -0.087 -12.492 4.095 0.067
C24 #13 N2 #2 4.463 -0.061 0.029 -0.090 -4.337 4.174 0.070
C24 #13 N21 #10 3.724 -0.039 0.198 -0.237 3.366 4.055 0.068
C25 #14 N21 #10 4.240 -0.063 0.038 -0.101 3.776 4.055 0.068
C25 #14 C22 #11 2.822 3.597 5.338 -1.740 -1.244 4.193 0.068
C26 #15 N1 #1 4.147 -0.064 0.044 -0.107 1.104 4.015 0.066
C26 #15 N2 #2 4.293 -0.068 0.049 -0.116 -4.508 4.174 0.070
C26 #15 N21 #10 3.740 -0.043 0.187 -0.230 3.351 4.055 0.068
C26 #15 C23 #12 2.788 4.050 5.929 -1.879 1.974 4.193 0.068
C27 #16 N1 #1 3.012 1.030 1.883 -0.853 1.513 4.015 0.066
C27 #16 N2 #2 3.018 1.710 2.846 -1.136 -4.785 4.174 0.070
C27 #16 C3 #3 4.547 -0.050 0.017 -0.067 -12.028 4.095 0.067
C27 #16 C5 #6 4.407 -0.057 0.026 -0.083 -7.947 4.095 0.067
C27 #16 C24 #13 2.787 4.072 5.959 -1.886 1.975 4.193 0.068
C28 #17 C22 #11 4.324 -0.059 0.031 -0.090 1.089 4.075 0.067
C28 #17 C23 #12 3.804 -0.050 0.158 -0.208 -1.391 4.075 0.067
C28 #17 C27 #16 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067
H23 #18 N2 #2 3.469 -0.016 0.072 -0.088 5.562 3.763 0.026
H23 #18 N21 #10 2.691 0.422 0.788 -0.366 -4.634 3.563 0.030
H23 #18 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025
H23 #18 C26 #15 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H23 #18 C27 #16 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H24 #19 C22 #11 3.415 -0.006 0.091 -0.097 1.078 3.793 0.025
H24 #19 C26 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H24 #19 C27 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H24 #19 C28 #17 2.726 0.383 0.722 -0.339 1.931 3.599 0.028
H24 #19 H23 #18 2.444 0.075 0.228 -0.153 2.247 2.970 0.022
H26 #20 C22 #11 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025
H26 #20 C23 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025
H26 #20 C24 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H26 #20 C28 #17 2.727 0.381 0.720 -0.339 1.930 3.599 0.028
H27 #21 N1 #1 2.842 0.133 0.369 -0.236 -1.602 3.489 0.031
H27 #21 N2 #2 3.060 0.115 0.314 -0.199 6.295 3.763 0.026
H27 #21 N21 #10 2.726 0.353 0.690 -0.337 -4.576 3.563 0.030
H27 #21 C23 #12 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H27 #21 C24 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H27 #21 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025
H27 #21 H26 #20 2.448 0.073 0.224 -0.152 2.244 2.970 0.022
H281 #22 C24 #13 3.022 0.157 0.371 -0.215 0.000 3.793 0.025
H281 #22 C26 #15 3.023 0.155 0.369 -0.214 0.000 3.793 0.025
H281 #22 H24 #19 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H281 #22 H26 #20 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022
H282 #23 C23 #12 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025
H282 #23 C24 #13 2.676 0.797 1.265 -0.468 0.000 3.793 0.025
H282 #23 C26 #15 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H282 #23 H24 #19 2.482 0.053 0.192 -0.139 0.000 2.970 0.022
H283 #24 C24 #13 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025
H283 #24 C26 #15 2.676 0.798 1.266 -0.468 0.000 3.793 0.025
H283 #24 C27 #16 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025
H283 #24 H26 #20 2.480 0.054 0.193 -0.139 0.000 2.970 0.022
H521 #25 N1 #1 2.615 0.489 0.892 -0.403 0.000 3.489 0.031
H521 #25 N2 #2 3.942 -0.024 0.014 -0.038 0.000 3.763 0.026
H521 #25 C5 #6 2.719 0.439 0.798 -0.358 0.000 3.633 0.027
H521 #25 C53 #9 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028
H522 #26 C5 #6 3.380 -0.020 0.068 -0.088 0.000 3.633 0.027
H522 #26 C53 #9 2.596 0.708 1.172 -0.464 0.000 3.599 0.028
H523 #27 N1 #1 3.129 -0.006 0.121 -0.127 0.000 3.489 0.031
H523 #27 C5 #6 2.887 0.183 0.427 -0.244 0.000 3.633 0.027
H523 #27 C53 #9 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H531 #28 N4 #5 2.606 0.511 0.922 -0.412 0.000 3.489 0.031
H531 #28 C5 #6 2.712 0.456 0.820 -0.365 0.000 3.633 0.027
H531 #28 C52 #8 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H532 #29 N4 #5 3.033 0.020 0.176 -0.155 0.000 3.489 0.031
H532 #29 C5 #6 2.868 0.203 0.458 -0.254 0.000 3.633 0.027
H532 #29 C52 #8 2.945 0.109 0.316 -0.206 0.000 3.599 0.028
H532 #29 H523 #27 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
H533 #30 C5 #6 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027
H533 #30 C52 #8 2.589 0.730 1.201 -0.472 0.000 3.599 0.028
H533 #30 H522 #26 2.239 0.313 0.582 -0.269 0.000 2.970 0.022
H533 #30 H523 #27 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022
H1 #31 C3 #3 2.598 0.252 0.560 -0.308 41.756 3.299 0.033
H1 #31 O31 #4 2.483 -0.019 0.015 -0.034 -29.886 2.443 0.019
H1 #31 C23 #12 2.564 0.459 0.850 -0.391 -5.716 3.403 0.031
H1 #31 C27 #16 3.275 -0.029 0.051 -0.081 -4.495 3.403 0.031
H1 #31 H23 #18 2.426 0.014 0.120 -0.106 8.048 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-IMINOCYCLOPENTANE-DITHIOIC ACID 981051410
New Structure Name/Conformational Index: DEFYUI
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C S2 #2 S N1 #3 NC=C C1 #4 CSS
C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR
C6 #9 CR H3 #10 HS H1 #11 HNCC H2 #12 HNCC
H41 #13 HC H42 #14 HC H51 #15 HC H52 #16 HC
H61 #17 HC H62 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 S2 #2 15 N1 #3 40 C1 #4 3
C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1
C6 #9 1 H3 #10 71 H1 #11 28 H2 #12 28
H41 #13 5 H42 #14 5 H51 #15 5 H52 #16 5
H61 #17 5 H62 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 H3 #10 0.000 H1 #11 0.000 H2 #12 0.000
H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000
H61 #17 0.000 H62 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 S2 #2 -0.321 N1 #3 -0.900 C1 #4 0.507
C2 #5 -0.124 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.000
C6 #9 0.138 H3 #10 0.180 H1 #11 0.400 H2 #12 0.400
H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000
H61 #17 0.000 H62 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 17.23115
Bond Stretching 1.18288
Angle Bending 11.63992
Out-of-Plane Bending -0.79345
Stretch-Bend -0.23466
Bond Torsion
Rotatable Bonds 1.89843
Ring Bonds -4.12124
Total Torsion -2.22281
Nonbonded
vdW Repulsion 24.59596
vdW Attraction -14.65291
Net vdW 9.94304
Electrostatic -2.28377
RMS gradient = 2.45E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 16 3 0 1.685 1.665 0.020 0.128 4.735
S2 #2 C1 #4 15 3 0 1.769 1.748 0.021 0.112 3.536
S2 #2 H3 #10 15 71 0 1.341 1.341 0.000 0.000 4.014
N1 #3 C3 #6 40 2 0 1.369 1.370 -0.001 0.001 6.110
N1 #3 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576
N1 #3 H2 #12 40 28 0 1.021 1.018 0.003 0.005 6.576
C1 #4 C2 #5 3 2 1 1.499 1.468 0.031 0.292 4.565
C2 #5 C3 #6 2 2 0 1.348 1.333 0.015 0.140 9.505
C2 #5 C6 #9 2 1 0 1.507 1.482 0.025 0.188 4.539
C3 #6 C4 #7 2 1 0 1.507 1.482 0.025 0.192 4.539
C4 #7 C5 #8 1 1 0 1.519 1.508 0.011 0.036 4.258
C4 #7 H41 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #7 H42 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #8 C6 #9 1 1 0 1.524 1.508 0.016 0.072 4.258
C5 #8 H51 #15 1 5 0 1.098 1.093 0.005 0.008 4.766
C5 #8 H52 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #9 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.1829
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S2 #2 H3 3 15 71 0 95.277 97.000 -1.723 0.055 0.830
C3 N1 #3 H1 2 40 28 0 114.799 111.053 3.746 0.230 0.767
C3 N1 #3 H2 2 40 28 0 114.275 111.053 3.222 0.171 0.767
H1 N1 #3 H2 28 40 28 0 112.761 109.160 3.601 0.155 0.560
S1 C1 #4 S2 16 3 15 0 117.265 124.329 -7.064 1.126 0.981
S1 C1 #4 C2 16 3 2 1 127.730 124.850 2.880 0.157 0.881
S2 C1 #4 C2 15 3 2 1 114.991 112.105 2.886 0.189 1.057
C1 C2 #5 C3 3 2 2 1 127.022 111.297 15.725 2.630 0.545
C1 C2 #5 C6 3 2 1 1 122.615 116.104 6.511 0.619 0.698
C3 C2 #5 C6 2 2 1 0 110.354 122.141 -11.787 2.215 0.672
N1 C3 #6 C2 40 2 2 0 130.610 126.830 3.780 0.236 0.773
N1 C3 #6 C4 40 2 1 0 118.096 118.515 -0.419 0.004 0.982
C2 C3 #6 C4 2 2 1 0 111.294 122.141 -10.847 1.865 0.672
C3 C4 #7 C5 2 1 1 0 103.031 109.445 -6.414 0.694 0.736
C3 C4 #7 H41 2 1 5 0 112.421 110.292 2.129 0.062 0.632
C3 C4 #7 H42 2 1 5 0 110.160 110.292 -0.132 0.000 0.632
C5 C4 #7 H41 1 1 5 0 110.876 110.549 0.327 0.001 0.636
C5 C4 #7 H42 1 1 5 0 111.424 110.549 0.875 0.011 0.636
H41 C4 #7 H42 5 1 5 0 108.869 108.836 0.033 0.000 0.516
C4 C5 #8 C6 1 1 1 0 105.318 109.608 -4.290 0.354 0.851
C4 C5 #8 H51 1 1 5 0 109.812 110.549 -0.737 0.008 0.636
C4 C5 #8 H52 1 1 5 0 112.355 110.549 1.806 0.045 0.636
C6 C5 #8 H51 1 1 5 0 109.798 110.549 -0.751 0.008 0.636
C6 C5 #8 H52 1 1 5 0 112.297 110.549 1.748 0.042 0.636
H51 C5 #8 H52 5 1 5 0 107.265 108.836 -1.571 0.028 0.516
C2 C6 #9 C5 2 1 1 0 103.577 109.445 -5.868 0.578 0.736
C2 C6 #9 H61 2 1 5 0 113.406 110.292 3.114 0.131 0.632
C2 C6 #9 H62 2 1 5 0 110.357 110.292 0.065 0.000 0.632
C5 C6 #9 H61 1 1 5 0 109.264 110.549 -1.285 0.023 0.636
C5 C6 #9 H62 1 1 5 0 110.887 110.549 0.338 0.002 0.636
H61 C6 #9 H62 5 1 5 0 109.250 108.836 0.414 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 11.6399
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S2 #2 H3 3 15 71 0 95.277 -1.723 0.021 -0.014 0.150
C3 N1 #3 H1 2 40 28 0 114.799 3.746 -0.001 -0.005 0.342
H1 N1 #3 C3 28 40 2 0 114.799 3.746 -0.001 -0.002 0.156
C3 N1 #3 H2 2 40 28 0 114.275 3.222 -0.001 -0.004 0.342
H2 N1 #3 C3 28 40 2 0 114.275 3.222 0.003 0.004 0.156
H1 N1 #3 H2 28 40 28 0 112.761 3.601 -0.001 -0.001 0.094
H2 N1 #3 H1 28 40 28 0 112.761 3.601 0.003 0.003 0.094
S1 C1 #4 S2 16 3 15 0 117.265 -7.064 0.020 -0.175 0.500
S2 C1 #4 S1 15 3 16 0 117.265 -7.064 0.021 -0.190 0.500
S1 C1 #4 C2 16 3 2 1 127.730 2.880 0.020 0.071 0.500
C2 C1 #4 S1 2 3 16 1 127.730 2.880 0.031 0.067 0.300
S2 C1 #4 C2 15 3 2 1 114.991 2.886 0.021 0.078 0.500
C2 C1 #4 S2 2 3 15 1 114.991 2.886 0.031 0.067 0.300
C1 C2 #5 C3 3 2 2 2 127.022 15.725 0.031 0.136 0.112
C3 C2 #5 C1 2 2 3 2 127.022 15.725 0.015 0.089 0.155
C1 C2 #5 C6 3 2 1 2 122.615 6.511 0.031 0.147 0.292
C6 C2 #5 C1 1 2 3 2 122.615 6.511 0.025 0.098 0.244
C3 C2 #5 C6 2 2 1 0 110.354 -11.787 0.015 -0.089 0.207
C6 C2 #5 C3 1 2 2 0 110.354 -11.787 0.025 -0.148 0.203
N1 C3 #6 C2 40 2 2 0 130.610 3.780 -0.001 -0.005 0.390
C2 C3 #6 N1 2 2 40 0 130.610 3.780 0.015 0.040 0.289
N1 C3 #6 C4 40 2 1 0 118.096 -0.419 -0.001 0.000 0.300
C4 C3 #6 N1 1 2 40 0 118.096 -0.419 0.025 -0.008 0.300
C2 C3 #6 C4 2 2 1 0 111.294 -10.847 0.015 -0.082 0.207
C4 C3 #6 C2 1 2 2 0 111.294 -10.847 0.025 -0.137 0.203
C3 C4 #7 C5 2 1 1 0 103.031 -6.414 0.025 -0.079 0.197
C5 C4 #7 C3 1 1 2 0 103.031 -6.414 0.011 -0.024 0.136
C3 C4 #7 H41 2 1 5 0 112.421 2.129 0.025 0.031 0.234
H41 C4 #7 C3 5 1 2 0 112.421 2.129 0.002 0.001 0.088
C3 C4 #7 H42 2 1 5 0 110.160 -0.132 0.025 -0.002 0.234
H42 C4 #7 C3 5 1 2 0 110.160 -0.132 0.003 0.000 0.088
C5 C4 #7 H41 1 1 5 0 110.876 0.327 0.011 0.002 0.227
H41 C4 #7 C5 5 1 1 0 110.876 0.327 0.002 0.000 0.070
C5 C4 #7 H42 1 1 5 0 111.424 0.875 0.011 0.005 0.227
H42 C4 #7 C5 5 1 1 0 111.424 0.875 0.003 0.000 0.070
H41 C4 #7 H42 5 1 5 0 108.869 0.033 0.002 0.000 0.115
H42 C4 #7 H41 5 1 5 0 108.869 0.033 0.003 0.000 0.115
C4 C5 #8 C6 1 1 1 0 105.318 -4.290 0.011 -0.024 0.206
C6 C5 #8 C4 1 1 1 0 105.318 -4.290 0.016 -0.035 0.206
C4 C5 #8 H51 1 1 5 0 109.812 -0.737 0.011 -0.005 0.227
H51 C5 #8 C4 5 1 1 0 109.812 -0.737 0.005 -0.001 0.070
C4 C5 #8 H52 1 1 5 0 112.355 1.806 0.011 0.011 0.227
H52 C5 #8 C4 5 1 1 0 112.355 1.806 0.002 0.001 0.070
C6 C5 #8 H51 1 1 5 0 109.798 -0.751 0.016 -0.007 0.227
H51 C5 #8 C6 5 1 1 0 109.798 -0.751 0.005 -0.001 0.070
C6 C5 #8 H52 1 1 5 0 112.297 1.748 0.016 0.016 0.227
H52 C5 #8 C6 5 1 1 0 112.297 1.748 0.002 0.000 0.070
H51 C5 #8 H52 5 1 5 0 107.265 -1.571 0.005 -0.002 0.115
H52 C5 #8 H51 5 1 5 0 107.265 -1.571 0.002 -0.001 0.115
C2 C6 #9 C5 2 1 1 0 103.577 -5.868 0.025 -0.071 0.197
C5 C6 #9 C2 1 1 2 0 103.577 -5.868 0.016 -0.031 0.136
C2 C6 #9 H61 2 1 5 0 113.406 3.114 0.025 0.045 0.234
H61 C6 #9 C2 5 1 2 0 113.406 3.114 0.001 0.001 0.088
C2 C6 #9 H62 2 1 5 0 110.357 0.065 0.025 0.001 0.234
H62 C6 #9 C2 5 1 2 0 110.357 0.065 0.003 0.000 0.088
C5 C6 #9 H61 1 1 5 0 109.264 -1.285 0.016 -0.011 0.227
H61 C6 #9 C5 5 1 1 0 109.264 -1.285 0.001 0.000 0.070
C5 C6 #9 H62 1 1 5 0 110.887 0.338 0.016 0.003 0.227
H62 C6 #9 C5 5 1 1 0 110.887 0.338 0.003 0.000 0.070
H61 C6 #9 H62 5 1 5 0 109.250 0.414 0.001 0.000 0.115
H62 C6 #9 H61 5 1 5 0 109.250 0.414 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2347
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 H1 H2 #12 2 40 28 28 42.208 -0.273 -0.007
C3 N1 H2 H1 #11 2 40 28 28 -41.992 -0.271 -0.007
H1 N1 H2 C3 #6 28 40 28 2 41.405 -0.263 -0.007
S1 C1 S2 C2 #5 16 3 15 2 1.144 0.004 0.130
S1 C1 C2 S2 #2 16 3 2 15 -1.286 0.005 0.130
S2 C1 C2 S1 #1 15 3 2 16 1.122 0.004 0.130
C1 C2 C3 C6 #9 3 2 2 1 -1.009 0.001 0.026
C1 C2 C6 C3 #6 3 2 1 2 0.957 0.001 0.026
C3 C2 C6 C1 #4 2 2 1 3 -0.859 0.000 0.026
N1 C3 C2 C4 #7 40 2 2 1 0.216 0.000 0.020
N1 C3 C4 C2 #5 40 2 1 2 -0.186 0.000 0.020
C2 C3 C4 N1 #3 2 2 1 40 0.176 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7934
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 S2 #2 H3 16 3 15 71 0 1.476 0.001 0.000 1.423 0.000
S1 C1 #4 C2 #5 C3 16 3 2 2 1 -0.292 0.000 0.000 2.500 0.000
S1 C1 #4 C2 #5 C6 16 3 2 1 1 178.510 0.002 0.000 2.500 0.000
S2 C1 #4 C2 #5 C3 15 3 2 2 1 -178.873 0.001 0.000 2.500 0.000
S2 C1 #4 C2 #5 C6 15 3 2 1 1 -0.072 0.000 0.000 2.500 0.000
N1 C3 #6 C2 #5 C1 40 2 2 3 0 -1.957 0.014 0.000 12.000 0.000
N1 C3 #6 C2 #5 C6 40 2 2 1 0 179.119 0.003 0.000 12.000 0.000
N1 C3 #6 C4 #7 C5 40 2 1 1 0 -163.905 0.000 0.000 0.000 0.000
N1 C3 #6 C4 #7 H41 40 2 1 5 0 -44.488 0.000 0.000 0.000 0.000
N1 C3 #6 C4 #7 H42 40 2 1 5 0 77.124 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 3 2 2 1 0 177.811 0.018 0.000 12.000 0.000
C1 C2 #5 C6 #9 C5 3 2 1 1 2 166.488 0.000 0.000 0.000 0.000
C1 C2 #5 C6 #9 H61 3 2 1 5 2 48.169 -0.010 0.000 0.000 -0.108
C1 C2 #5 C6 #9 H62 3 2 1 5 2 -74.773 -0.015 0.000 0.000 -0.108
C2 C1 #4 S2 #2 H3 2 3 15 71 2 -179.786 0.000 0.000 1.423 0.000
C2 C3 #6 N1 #3 H1 2 2 40 28 0 147.397 0.789 0.000 3.756 -0.530
C2 C3 #6 N1 #3 H2 2 2 40 28 0 14.873 -0.206 0.000 3.756 -0.530
C2 C3 #6 C4 #7 C5 2 2 1 1 5 16.294 -0.539 0.000 0.000 -0.650
C2 C3 #6 C4 #7 H41 2 2 1 5 0 135.712 -0.578 0.501 -0.410 -0.535
C2 C3 #6 C4 #7 H42 2 2 1 5 0 -102.676 -0.627 0.501 -0.410 -0.535
C2 C6 #9 C5 #8 C4 2 1 1 1 5 23.949 1.043 0.200 -0.800 1.500
C2 C6 #9 C5 #8 H51 2 1 1 5 0 -94.222 -0.172 0.321 -0.411 0.144
C2 C6 #9 C5 #8 H52 2 1 1 5 0 146.533 -0.013 0.321 -0.411 0.144
C3 C2 #5 C6 #9 C5 2 2 1 1 5 -14.533 -0.560 0.000 0.000 -0.650
C3 C2 #5 C6 #9 H61 2 2 1 5 0 -132.851 -0.617 0.501 -0.410 -0.535
C3 C2 #5 C6 #9 H62 2 2 1 5 0 104.206 -0.645 0.501 -0.410 -0.535
C3 C4 #7 C5 #8 C6 2 1 1 1 5 -24.390 1.022 0.200 -0.800 1.500
C3 C4 #7 C5 #8 H51 2 1 1 5 0 93.772 -0.173 0.321 -0.411 0.144
C3 C4 #7 C5 #8 H52 2 1 1 5 0 -146.937 -0.013 0.321 -0.411 0.144
C4 C3 #6 N1 #3 H1 1 2 40 28 0 -32.358 1.060 0.000 3.700 0.000
C4 C3 #6 N1 #3 H2 1 2 40 28 0 -164.883 0.252 0.000 3.700 0.000
C4 C3 #6 C2 #5 C6 1 2 2 1 5 -1.112 0.005 0.000 12.000 0.000
C4 C5 #8 C6 #9 H61 1 1 1 5 0 145.101 0.017 0.639 -0.630 0.264
C4 C5 #8 C6 #9 H62 1 1 1 5 0 -94.423 -0.169 0.639 -0.630 0.264
C6 C5 #8 C4 #7 H41 1 1 1 5 0 -144.872 0.017 0.639 -0.630 0.264
C6 C5 #8 C4 #7 H42 1 1 1 5 0 93.697 -0.171 0.639 -0.630 0.264
H41 C4 #7 C5 #8 H51 5 1 1 5 0 -26.711 0.173 0.284 -1.386 0.314
H41 C4 #7 C5 #8 H52 5 1 1 5 0 92.581 -1.069 0.284 -1.386 0.314
H42 C4 #7 C5 #8 H51 5 1 1 5 0 -148.141 -0.192 0.284 -1.386 0.314
H42 C4 #7 C5 #8 H52 5 1 1 5 0 -28.850 0.110 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H61 5 1 1 5 0 26.930 0.166 0.284 -1.386 0.314
H51 C5 #8 C6 #9 H62 5 1 1 5 0 147.406 -0.202 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H61 5 1 1 5 0 -92.315 -1.071 0.284 -1.386 0.314
H52 C5 #8 C6 #9 H62 5 1 1 5 0 28.161 0.131 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.2228
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.558 9.943 24.596 -14.653 -2.284 1.898
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 S1 #1 3.234 2.120 3.757 -1.637 34.579 4.358 0.119
N1 #3 S2 #2 4.876 -0.076 0.016 -0.092 19.475 4.162 0.130
C1 #4 N1 #3 3.145 0.427 1.027 -0.600 -35.541 3.938 0.070
C3 #6 S1 #1 3.351 1.939 3.564 -1.625 1.063 4.459 0.128
C3 #6 S2 #2 4.066 -0.117 0.260 -0.377 0.742 4.286 0.134
C4 #7 S1 #1 4.837 -0.090 0.032 -0.122 -3.569 4.372 0.118
C4 #7 S2 #2 5.047 -0.063 0.011 -0.074 -2.890 4.180 0.128
C4 #7 C1 #4 3.819 -0.064 0.108 -0.172 4.507 3.961 0.068
C5 #8 S1 #1 5.216 -0.062 0.012 -0.074 0.000 4.372 0.118
C5 #8 S2 #2 4.550 -0.104 0.043 -0.147 0.000 4.180 0.128
C5 #8 N1 #3 3.647 -0.051 0.170 -0.222 0.000 3.914 0.070
C5 #8 C1 #4 3.816 -0.064 0.109 -0.173 0.000 3.961 0.068
C6 #9 S1 #1 4.235 -0.114 0.177 -0.291 -3.052 4.372 0.118
C6 #9 S2 #2 3.077 2.537 4.398 -1.861 -3.534 4.180 0.128
C6 #9 N1 #3 3.693 -0.059 0.145 -0.204 -8.275 3.914 0.070
H3 #10 S1 #1 2.670 -0.015 0.082 -0.098 -6.264 2.912 0.028
H3 #10 C2 #5 3.693 -0.026 0.011 -0.037 -1.483 3.403 0.031
H1 #11 C2 #5 3.260 -0.029 0.054 -0.083 -3.726 3.403 0.031
H1 #11 C4 #7 2.611 0.209 0.497 -0.288 5.173 3.276 0.033
H2 #12 S1 #1 2.454 0.055 0.224 -0.169 -20.159 2.912 0.028
H2 #12 C1 #4 2.838 0.034 0.208 -0.174 23.297 3.299 0.033
H2 #12 C2 #5 2.679 0.243 0.538 -0.295 -4.519 3.403 0.031
H2 #12 C4 #7 3.356 -0.032 0.024 -0.056 4.042 3.276 0.033
H41 #13 N1 #3 2.709 0.386 0.737 -0.351 0.000 3.563 0.030
H41 #13 C2 #5 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41 #13 C6 #9 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H41 #13 H1 #11 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021
H42 #14 N1 #3 2.891 0.137 0.368 -0.231 0.000 3.563 0.030
H42 #14 C2 #5 2.973 0.205 0.443 -0.239 0.000 3.793 0.025
H42 #14 C6 #9 2.964 0.096 0.295 -0.198 0.000 3.599 0.028
H42 #14 H1 #11 2.719 -0.021 0.030 -0.050 0.000 2.792 0.021
H51 #15 C2 #5 2.914 0.275 0.546 -0.271 0.000 3.793 0.025
H51 #15 C3 #6 2.898 0.298 0.579 -0.281 0.000 3.793 0.025
H51 #15 H41 #13 2.330 0.177 0.385 -0.208 0.000 2.970 0.022
H51 #15 H42 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H52 #16 C2 #5 3.302 0.015 0.136 -0.121 0.000 3.793 0.025
H52 #16 C3 #6 3.293 0.017 0.140 -0.123 0.000 3.793 0.025
H52 #16 H41 #13 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022
H52 #16 H42 #14 2.390 0.116 0.293 -0.177 0.000 2.970 0.022
H61 #17 S1 #1 4.556 -0.030 0.012 -0.042 0.000 4.159 0.038
H61 #17 S2 #2 2.856 1.027 1.727 -0.701 0.000 3.929 0.044
H61 #17 C1 #4 2.910 0.160 0.392 -0.232 0.000 3.633 0.027
H61 #17 C3 #6 3.184 0.054 0.208 -0.153 0.000 3.793 0.025
H61 #17 C4 #7 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H61 #17 H51 #15 2.307 0.205 0.427 -0.222 0.000 2.970 0.022
H61 #17 H52 #16 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022
H62 #18 S2 #2 3.198 0.194 0.533 -0.339 0.000 3.929 0.044
H62 #18 C1 #4 3.039 0.066 0.242 -0.175 0.000 3.633 0.027
H62 #18 C3 #6 2.974 0.204 0.442 -0.238 0.000 3.793 0.025
H62 #18 C4 #7 2.964 0.096 0.294 -0.198 0.000 3.599 0.028
H62 #18 H42 #14 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H62 #18 H51 #15 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022
H62 #18 H52 #16 2.382 0.123 0.304 -0.181 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE 981051410
New Structure Name/Conformational Index: DEGLUW
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL N1 #2 NCN+ N2 #3 NCN+ C1 #4 CNN+
C2 #5 CR C3 #6 CR H3 #7 HNN+ H4 #8 HNN+
H21 #9 HC H22 #10 HC H23 #11 HC H31 #12 HC
H32 #13 HC H33 #14 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 N1 #2 55 N2 #3 55 C1 #4 57
C2 #5 1 C3 #6 1 H3 #7 36 H4 #8 36
H21 #9 5 H22 #10 5 H23 #11 5 H31 #12 5
H32 #13 5 H33 #14 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 H3 #7 0.000 H4 #8 0.000
H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000
H32 #13 0.000 H33 #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.199 N1 #2 -0.754 N2 #3 -0.833 C1 #4 0.908
C2 #5 0.489 C3 #6 0.489 H3 #7 0.450 H4 #8 0.450
H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000
H32 #13 0.000 H33 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -57.99964
Bond Stretching 0.43800
Angle Bending 1.60816
Out-of-Plane Bending 0.00000
Stretch-Bend 0.13933
Bond Torsion
Rotatable Bonds 0.36140
Ring Bonds 0.00000
Total Torsion 0.36140
Nonbonded
vdW Repulsion 16.67795
vdW Attraction -9.15138
Net vdW 7.52657
Electrostatic -68.07310
RMS gradient = 2.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #4 12 57 0 1.702 1.694 0.008 0.018 3.714
N1 #2 C1 #4 55 57 0 1.310 1.319 -0.009 0.039 7.227
N1 #2 H3 #7 55 36 0 1.006 1.014 -0.008 0.028 6.744
N1 #2 H4 #8 55 36 0 1.013 1.014 -0.001 0.001 6.744
N2 #3 C1 #4 55 57 0 1.328 1.319 0.009 0.039 7.227
N2 #3 C2 #5 55 1 0 1.471 1.454 0.017 0.095 4.646
N2 #3 C3 #6 55 1 0 1.480 1.454 0.026 0.217 4.646
C2 #5 H21 #9 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H22 #10 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #6 H31 #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H32 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H33 #14 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.4380
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 H3 57 55 36 0 123.274 119.499 3.775 0.202 0.663
C1 N1 #2 H4 57 55 36 0 117.616 119.499 -1.883 0.052 0.663
H3 N1 #2 H4 36 55 36 0 119.110 117.729 1.381 0.015 0.355
C1 N2 #3 C2 57 55 1 0 121.154 120.606 0.548 0.005 0.751
C1 N2 #3 C3 57 55 1 0 121.278 120.606 0.672 0.007 0.751
C2 N2 #3 C3 1 55 1 0 117.569 119.946 -2.377 0.120 0.951
CL1 C1 #4 N1 12 57 55 0 113.010 118.327 -5.317 0.680 1.058
CL1 C1 #4 N2 12 57 55 0 121.052 118.327 2.725 0.169 1.058
N1 C1 #4 N2 55 57 55 0 125.938 126.476 -0.538 0.005 0.855
N2 C2 #5 H21 55 1 5 0 109.273 108.507 0.766 0.011 0.861
N2 C2 #5 H22 55 1 5 0 109.274 108.507 0.767 0.011 0.861
N2 C2 #5 H23 55 1 5 0 111.234 108.507 2.727 0.138 0.861
H21 C2 #5 H22 5 1 5 0 109.870 108.836 1.034 0.012 0.516
H21 C2 #5 H23 5 1 5 0 108.586 108.836 -0.250 0.001 0.516
H22 C2 #5 H23 5 1 5 0 108.588 108.836 -0.248 0.001 0.516
N2 C3 #6 H31 55 1 5 0 109.543 108.507 1.036 0.020 0.861
N2 C3 #6 H32 55 1 5 0 110.758 108.507 2.251 0.094 0.861
N2 C3 #6 H33 55 1 5 0 109.546 108.507 1.039 0.020 0.861
H31 C3 #6 H32 5 1 5 0 108.180 108.836 -0.656 0.005 0.516
H31 C3 #6 H33 5 1 5 0 110.618 108.836 1.782 0.035 0.516
H32 C3 #6 H33 5 1 5 0 108.179 108.836 -0.657 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 1.6082
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 H3 57 55 36 0 123.274 3.775 -0.009 -0.007 0.080
H3 N1 #2 C1 36 55 57 0 123.274 3.775 -0.008 -0.007 0.093
C1 N1 #2 H4 57 55 36 0 117.616 -1.883 -0.009 0.003 0.080
H4 N1 #2 C1 36 55 57 0 117.616 -1.883 -0.001 0.000 0.093
H3 N1 #2 H4 36 55 36 0 119.110 1.381 -0.008 -0.003 0.106
H4 N1 #2 H3 36 55 36 0 119.110 1.381 -0.001 0.000 0.106
C1 N2 #3 C2 57 55 1 0 121.154 0.548 0.009 0.003 0.211
C2 N2 #3 C1 1 55 57 0 121.154 0.548 0.017 0.004 0.166
C1 N2 #3 C3 57 55 1 0 121.278 0.672 0.009 0.003 0.211
C3 N2 #3 C1 1 55 57 0 121.278 0.672 0.026 0.007 0.166
C2 N2 #3 C3 1 55 1 0 117.569 -2.377 0.017 -0.031 0.300
C3 N2 #3 C2 1 55 1 0 117.569 -2.377 0.026 -0.047 0.300
CL1 C1 #4 N1 12 57 55 0 113.010 -5.317 0.008 -0.055 0.500
N1 C1 #4 CL1 55 57 12 0 113.010 -5.317 -0.009 0.034 0.300
CL1 C1 #4 N2 12 57 55 0 121.052 2.725 0.008 0.028 0.500
N2 C1 #4 CL1 55 57 12 0 121.052 2.725 0.009 0.018 0.300
N1 C1 #4 N2 55 57 55 0 125.938 -0.538 -0.009 0.001 0.125
N2 C1 #4 N1 55 57 55 0 125.938 -0.538 0.009 -0.001 0.125
N2 C2 #5 H21 55 1 5 0 109.273 0.766 0.017 0.013 0.397
H21 C2 #5 N2 5 1 55 0 109.273 0.766 0.001 0.000 0.030
N2 C2 #5 H22 55 1 5 0 109.274 0.767 0.017 0.013 0.397
H22 C2 #5 N2 5 1 55 0 109.274 0.767 0.001 0.000 0.030
N2 C2 #5 H23 55 1 5 0 111.234 2.727 0.017 0.047 0.397
H23 C2 #5 N2 5 1 55 0 111.234 2.727 0.000 0.000 0.030
H21 C2 #5 H22 5 1 5 0 109.870 1.034 0.001 0.000 0.115
H22 C2 #5 H21 5 1 5 0 109.870 1.034 0.001 0.000 0.115
H21 C2 #5 H23 5 1 5 0 108.586 -0.250 0.001 0.000 0.115
H23 C2 #5 H21 5 1 5 0 108.586 -0.250 0.000 0.000 0.115
H22 C2 #5 H23 5 1 5 0 108.588 -0.248 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 108.588 -0.248 0.000 0.000 0.115
N2 C3 #6 H31 55 1 5 0 109.543 1.036 0.026 0.027 0.397
H31 C3 #6 N2 5 1 55 0 109.543 1.036 0.001 0.000 0.030
N2 C3 #6 H32 55 1 5 0 110.758 2.251 0.026 0.059 0.397
H32 C3 #6 N2 5 1 55 0 110.758 2.251 0.001 0.000 0.030
N2 C3 #6 H33 55 1 5 0 109.546 1.039 0.026 0.027 0.397
H33 C3 #6 N2 5 1 55 0 109.546 1.039 0.001 0.000 0.030
H31 C3 #6 H32 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 108.180 -0.656 0.001 0.000 0.115
H31 C3 #6 H33 5 1 5 0 110.618 1.782 0.001 0.001 0.115
H33 C3 #6 H31 5 1 5 0 110.618 1.782 0.001 0.001 0.115
H32 C3 #6 H33 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
H33 C3 #6 H32 5 1 5 0 108.179 -0.657 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1393
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H3 H4 #8 57 55 36 36 0.000 0.000 0.020
C1 N1 H4 H3 #7 57 55 36 36 0.000 0.000 0.020
H3 N1 H4 C1 #4 36 55 36 57 0.000 0.000 0.020
C1 N2 C2 C3 #6 57 55 1 1 0.000 0.000 0.020
C1 N2 C3 C2 #5 57 55 1 1 0.000 0.000 0.020
C2 N2 C3 C1 #4 1 55 1 57 0.000 0.000 0.020
CL1 C1 N1 N2 #3 12 57 55 55 0.000 0.000 0.080
CL1 C1 N2 N1 #2 12 57 55 55 0.000 0.000 0.080
N1 C1 N2 CL1 #1 55 57 55 12 0.000 0.000 0.080
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #4 N1 #2 H3 12 57 55 36 0 179.998 0.000 0.000 10.000 0.000
CL1 C1 #4 N1 #2 H4 12 57 55 36 0 0.004 0.000 0.000 10.000 0.000
CL1 C1 #4 N2 #3 C2 12 57 55 1 0 -180.000 0.000 0.000 10.000 0.000
CL1 C1 #4 N2 #3 C3 12 57 55 1 0 -0.006 0.000 0.000 10.000 0.000
N1 C1 #4 N2 #3 C2 55 57 55 1 0 0.006 -0.428 -0.428 12.044 0.000
N1 C1 #4 N2 #3 C3 55 57 55 1 0 180.000 0.000 -0.428 12.044 0.000
N2 C1 #4 N1 #2 H3 55 57 55 36 0 -0.007 0.965 0.273 8.025 0.692
N2 C1 #4 N1 #2 H4 55 57 55 36 0 179.999 0.000 0.273 8.025 0.692
C1 N2 #3 C2 #5 H21 57 55 1 5 0 -60.128 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C2 #5 H22 57 55 1 5 0 60.118 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C2 #5 H23 57 55 1 5 0 179.997 0.000 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H31 57 55 1 5 0 60.755 -0.044 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H32 57 55 1 5 0 -179.997 0.000 0.000 -0.058 -0.092
C1 N2 #3 C3 #6 H33 57 55 1 5 0 -60.748 -0.044 0.000 -0.058 -0.092
C2 N2 #3 C3 #6 H31 1 55 1 5 0 -119.251 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #6 H32 1 55 1 5 0 -0.003 0.000 0.000 0.000 0.000
C2 N2 #3 C3 #6 H33 1 55 1 5 0 119.246 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H21 1 55 1 5 0 119.878 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H22 1 55 1 5 0 -119.876 0.000 0.000 0.000 0.000
C3 N2 #3 C2 #5 H23 1 55 1 5 0 0.003 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.3614
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-60.185 7.527 16.678 -9.151 -68.073 0.361
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 CL1 #1 4.023 -0.136 0.133 -0.269 -5.956 4.017 0.136
C2 #5 N1 #2 2.865 1.060 1.937 -0.878 -31.553 3.819 0.068
C3 #6 CL1 #1 2.980 2.431 4.307 -1.876 -8.005 4.017 0.136
C3 #6 N1 #2 3.691 -0.065 0.105 -0.171 -24.587 3.819 0.068
H3 #7 N2 #3 2.652 0.071 0.290 -0.219 -34.566 3.146 0.036
H3 #7 C2 #5 2.609 0.212 0.502 -0.290 27.512 3.276 0.033
H4 #8 CL1 #1 2.535 -0.028 0.066 -0.094 -8.627 2.681 0.032
H4 #8 N2 #3 3.231 -0.035 0.026 -0.060 -28.466 3.146 0.036
H21 #9 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033
H21 #9 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029
H21 #9 C3 #6 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028
H21 #9 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H22 #10 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033
H22 #10 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029
H22 #10 C3 #6 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028
H22 #10 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021
H23 #11 C1 #4 3.342 -0.023 0.065 -0.087 0.000 3.563 0.029
H23 #11 C3 #6 2.569 0.799 1.295 -0.496 0.000 3.599 0.028
H31 #12 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053
H31 #12 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029
H31 #12 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028
H32 #13 CL1 #1 4.069 -0.042 0.016 -0.058 0.000 3.713 0.053
H32 #13 C1 #4 3.346 -0.023 0.064 -0.087 0.000 3.563 0.029
H32 #13 C2 #5 2.564 0.816 1.318 -0.502 0.000 3.599 0.028
H32 #13 H23 #11 2.136 0.563 0.927 -0.363 0.000 2.970 0.022
H33 #14 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053
H33 #14 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029
H33 #14 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 981051410
New Structure Name/Conformational Index: DEGRIQ
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 2 has 6 PI electrons
PI PAIR ON SP2-N 19
PI PAIR ON SP2-N 18
SUBRING 3 has 4 PI electrons
SUBRING 4 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 4 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CR C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CR C14 #14 CB C15 #15 CR C16 #16 CR
C17 #17 CR N1 #18 NC=C N2 #19 NC=C H1 #20 HC
H3 #21 HC H4 #22 HC H61 #23 HC H62 #24 HC
H8 #25 HC H10 #26 HC H11 #27 HC H131 #28 HC
H132 #29 HC H151 #30 HC H152 #31 HC H161 #32 HC
H162 #33 HC H163 #34 HC H171 #35 HC H172 #36 HC
H173 #37 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 1 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 1 C14 #14 37 C15 #15 1 C16 #16 1
C17 #17 1 N1 #18 40 N2 #19 40 H1 #20 5
H3 #21 5 H4 #22 5 H61 #23 5 H62 #24 5
H8 #25 5 H10 #26 5 H11 #27 5 H131 #28 5
H132 #29 5 H151 #30 5 H152 #31 5 H161 #32 5
H162 #33 5 H163 #34 5 H171 #35 5 H172 #36 5
H173 #37 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000
C17 #17 0.000 N1 #18 0.000 N2 #19 0.000 H1 #20 0.000
H3 #21 0.000 H4 #22 0.000 H61 #23 0.000 H62 #24 0.000
H8 #25 0.000 H10 #26 0.000 H11 #27 0.000 H131 #28 0.000
H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000
H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000
H173 #37 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.150 C2 #2 -0.143 C3 #3 -0.150 C4 #4 -0.150
C5 #5 0.100 C6 #6 0.513 C7 #7 -0.143 C8 #8 -0.150
C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.100
C13 #13 0.513 C14 #14 -0.143 C15 #15 0.738 C16 #16 0.143
C17 #17 0.143 N1 #18 -0.838 N2 #19 -0.838 H1 #20 0.150
H3 #21 0.150 H4 #22 0.150 H61 #23 0.000 H62 #24 0.000
H8 #25 0.150 H10 #26 0.150 H11 #27 0.150 H131 #28 0.000
H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000
H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000
H173 #37 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -13.92176
Bond Stretching 5.13134
Angle Bending 3.60236
Out-of-Plane Bending -1.62337
Stretch-Bend 0.04889
Bond Torsion
Rotatable Bonds -0.36735
Ring Bonds 21.47721
Total Torsion 21.10985
Nonbonded
vdW Repulsion 106.38449
vdW Attraction -50.77933
Net vdW 55.60516
Electrostatic -97.79599
RMS gradient = 2.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.400 1.374 0.026 0.261 5.573
C1 #1 C14 #14 37 37 0 1.404 1.374 0.030 0.345 5.573
C1 #1 H1 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C2 #2 C3 #3 37 37 0 1.399 1.374 0.025 0.230 5.573
C2 #2 C16 #16 37 1 0 1.500 1.486 0.014 0.067 4.957
C3 #3 C4 #4 37 37 0 1.397 1.374 0.023 0.199 5.573
C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.251 5.573
C4 #4 H4 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #5 C14 #14 37 37 0 1.407 1.374 0.033 0.406 5.573
C5 #5 N1 #18 37 40 0 1.418 1.398 0.020 0.172 6.168
C6 #6 C7 #7 1 37 0 1.514 1.486 0.028 0.259 4.957
C6 #6 N1 #18 1 40 0 1.475 1.446 0.029 0.279 4.922
C6 #6 H61 #23 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #6 H62 #24 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 C8 #8 37 37 0 1.404 1.374 0.030 0.347 5.573
C7 #7 C12 #12 37 37 0 1.407 1.374 0.033 0.408 5.573
C8 #8 C9 #9 37 37 0 1.400 1.374 0.026 0.261 5.573
C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.006 5.306
C9 #9 C10 #10 37 37 0 1.399 1.374 0.025 0.230 5.573
C9 #9 C17 #17 37 1 0 1.500 1.486 0.014 0.067 4.957
C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.200 5.573
C10 #10 H10 #26 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 C12 #12 37 37 0 1.400 1.374 0.026 0.250 5.573
C11 #11 H11 #27 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #12 N2 #19 37 40 0 1.418 1.398 0.020 0.173 6.168
C13 #13 C14 #14 1 37 0 1.514 1.486 0.028 0.258 4.957
C13 #13 N2 #19 1 40 0 1.475 1.446 0.029 0.278 4.922
C13 #13 H131 #28 1 5 0 1.098 1.093 0.005 0.007 4.766
C13 #13 H132 #29 1 5 0 1.098 1.093 0.005 0.007 4.766
C15 #15 N1 #18 1 40 0 1.458 1.446 0.012 0.051 4.922
C15 #15 N2 #19 1 40 0 1.458 1.446 0.012 0.051 4.922
C15 #15 H151 #30 1 5 0 1.099 1.093 0.006 0.014 4.766
C15 #15 H152 #31 1 5 0 1.099 1.093 0.006 0.014 4.766
C16 #16 H161 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C16 #16 H162 #33 1 5 0 1.095 1.093 0.002 0.001 4.766
C16 #16 H163 #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C17 #17 H171 #35 1 5 0 1.095 1.093 0.002 0.002 4.766
C17 #17 H172 #36 1 5 0 1.095 1.093 0.002 0.001 4.766
C17 #17 H173 #37 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 5.1313
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C14 37 37 37 0 120.736 119.977 0.759 0.008 0.669
C2 C1 #1 H1 37 37 5 0 119.718 120.571 -0.853 0.009 0.563
C14 C1 #1 H1 37 37 5 0 119.544 120.571 -1.027 0.013 0.563
C1 C2 #2 C3 37 37 37 0 119.065 119.977 -0.912 0.012 0.669
C1 C2 #2 C16 37 37 1 0 120.457 120.419 0.038 0.000 0.803
C3 C2 #2 C16 37 37 1 0 120.425 120.419 0.006 0.000 0.803
C2 C3 #3 C4 37 37 37 0 120.457 119.977 0.480 0.003 0.669
C2 C3 #3 H3 37 37 5 0 120.435 120.571 -0.136 0.000 0.563
C4 C3 #3 H3 37 37 5 0 119.107 120.571 -1.464 0.027 0.563
C3 C4 #4 C5 37 37 37 0 120.759 119.977 0.782 0.009 0.669
C3 C4 #4 H4 37 37 5 0 119.538 120.571 -1.033 0.013 0.563
C5 C4 #4 H4 37 37 5 0 119.695 120.571 -0.876 0.010 0.563
C4 C5 #5 C14 37 37 37 0 119.056 119.977 -0.921 0.013 0.669
C4 C5 #5 N1 37 37 40 0 119.665 121.633 -1.968 0.090 1.045
C14 C5 #5 N1 37 37 40 0 121.274 121.633 -0.359 0.003 1.045
C7 C6 #6 N1 37 1 40 0 112.371 109.188 3.183 0.245 1.129
C7 C6 #6 H61 37 1 5 0 107.927 109.491 -1.564 0.034 0.627
C7 C6 #6 H62 37 1 5 0 110.137 109.491 0.646 0.006 0.627
N1 C6 #6 H61 40 1 5 0 107.918 109.870 -1.952 0.061 0.719
N1 C6 #6 H62 40 1 5 0 111.465 109.870 1.595 0.040 0.719
H61 C6 #6 H62 5 1 5 0 106.774 108.836 -2.062 0.049 0.516
C6 C7 #7 C8 1 37 37 0 120.059 120.419 -0.360 0.002 0.803
C6 C7 #7 C12 1 37 37 0 120.024 120.419 -0.395 0.003 0.803
C8 C7 #7 C12 37 37 37 0 119.916 119.977 -0.061 0.000 0.669
C7 C8 #8 C9 37 37 37 0 120.741 119.977 0.764 0.009 0.669
C7 C8 #8 H8 37 37 5 0 119.542 120.571 -1.029 0.013 0.563
C9 C8 #8 H8 37 37 5 0 119.716 120.571 -0.855 0.009 0.563
C8 C9 #9 C10 37 37 37 0 119.058 119.977 -0.919 0.012 0.669
C8 C9 #9 C17 37 37 1 0 120.455 120.419 0.036 0.000 0.803
C10 C9 #9 C17 37 37 1 0 120.430 120.419 0.011 0.000 0.803
C9 C10 #10 C11 37 37 37 0 120.459 119.977 0.482 0.003 0.669
C9 C10 #10 H10 37 37 5 0 120.425 120.571 -0.146 0.000 0.563
C11 C10 #10 H10 37 37 5 0 119.116 120.571 -1.455 0.026 0.563
C10 C11 #11 C12 37 37 37 0 120.768 119.977 0.791 0.009 0.669
C10 C11 #11 H11 37 37 5 0 119.513 120.571 -1.058 0.014 0.563
C12 C11 #11 H11 37 37 5 0 119.715 120.571 -0.856 0.009 0.563
C7 C12 #12 C11 37 37 37 0 119.041 119.977 -0.936 0.013 0.669
C7 C12 #12 N2 37 37 40 0 121.256 121.633 -0.377 0.003 1.045
C11 C12 #12 N2 37 37 40 0 119.692 121.633 -1.941 0.087 1.045
C14 C13 #13 N2 37 1 40 0 112.352 109.188 3.164 0.242 1.129
C14 C13 #13 H131 37 1 5 0 107.936 109.491 -1.555 0.034 0.627
C14 C13 #13 H132 37 1 5 0 110.130 109.491 0.639 0.006 0.627
N2 C13 #13 H131 40 1 5 0 107.931 109.870 -1.939 0.060 0.719
N2 C13 #13 H132 40 1 5 0 111.473 109.870 1.603 0.040 0.719
H131 C13 #13 H132 5 1 5 0 106.772 108.836 -2.064 0.049 0.516
C1 C14 #14 C5 37 37 37 0 119.912 119.977 -0.065 0.000 0.669
C1 C14 #14 C13 37 37 1 0 120.077 120.419 -0.342 0.002 0.803
C5 C14 #14 C13 37 37 1 0 120.009 120.419 -0.410 0.003 0.803
N1 C15 #15 N2 40 1 40 0 109.817 112.005 -2.188 0.126 1.182
N1 C15 #15 H151 40 1 5 0 110.517 109.870 0.647 0.007 0.719
N1 C15 #15 H152 40 1 5 0 110.425 109.870 0.555 0.005 0.719
N2 C15 #15 H151 40 1 5 0 110.439 109.870 0.569 0.005 0.719
N2 C15 #15 H152 40 1 5 0 110.507 109.870 0.637 0.006 0.719
H151 C15 #15 H152 5 1 5 0 105.054 108.836 -3.782 0.166 0.516
C2 C16 #16 H161 37 1 5 0 110.922 109.491 1.431 0.028 0.627
C2 C16 #16 H162 37 1 5 0 110.884 109.491 1.393 0.026 0.627
C2 C16 #16 H163 37 1 5 0 109.990 109.491 0.499 0.003 0.627
H161 C16 #16 H162 5 1 5 0 107.215 108.836 -1.621 0.030 0.516
H161 C16 #16 H163 5 1 5 0 108.867 108.836 0.031 0.000 0.516
H162 C16 #16 H163 5 1 5 0 108.884 108.836 0.048 0.000 0.516
C9 C17 #17 H171 37 1 5 0 110.886 109.491 1.395 0.026 0.627
C9 C17 #17 H172 37 1 5 0 110.921 109.491 1.430 0.028 0.627
C9 C17 #17 H173 37 1 5 0 109.989 109.491 0.498 0.003 0.627
H171 C17 #17 H172 5 1 5 0 107.215 108.836 -1.621 0.030 0.516
H171 C17 #17 H173 5 1 5 0 108.882 108.836 0.046 0.000 0.516
H172 C17 #17 H173 5 1 5 0 108.871 108.836 0.035 0.000 0.516
C5 N1 #18 C6 37 40 1 0 111.492 107.349 4.143 0.305 0.835
C5 N1 #18 C15 37 40 1 0 111.683 107.349 4.334 0.333 0.835
C6 N1 #18 C15 1 40 1 0 110.356 113.703 -3.347 0.267 1.064
C12 N2 #19 C13 37 40 1 0 111.553 107.349 4.204 0.314 0.835
C12 N2 #19 C15 37 40 1 0 111.665 107.349 4.316 0.331 0.835
C13 N2 #19 C15 1 40 1 0 110.360 113.703 -3.343 0.267 1.064
TOTAL ANGLE STRAIN ENERGY = 3.6024
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C14 37 37 37 0 120.736 0.759 0.026 -0.021 -0.411
C14 C1 #1 C2 37 37 37 0 120.736 0.759 0.030 -0.024 -0.411
C2 C1 #1 H1 37 37 5 0 119.718 -0.853 0.026 -0.014 0.250
H1 C1 #1 C2 5 37 37 0 119.718 -0.853 0.004 -0.002 0.279
C14 C1 #1 H1 37 37 5 0 119.544 -1.027 0.030 -0.020 0.250
H1 C1 #1 C14 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279
C1 C2 #2 C3 37 37 37 0 119.065 -0.912 0.026 0.025 -0.411
C3 C2 #2 C1 37 37 37 0 119.065 -0.912 0.025 0.023 -0.411
C1 C2 #2 C16 37 37 1 0 120.457 0.038 0.026 0.001 0.311
C16 C2 #2 C1 1 37 37 0 120.457 0.038 0.014 0.001 0.485
C3 C2 #2 C16 37 37 1 0 120.425 0.006 0.025 0.000 0.311
C16 C2 #2 C3 1 37 37 0 120.425 0.006 0.014 0.000 0.485
C2 C3 #3 C4 37 37 37 0 120.457 0.480 0.025 -0.012 -0.411
C4 C3 #3 C2 37 37 37 0 120.457 0.480 0.023 -0.011 -0.411
C2 C3 #3 H3 37 37 5 0 120.435 -0.136 0.025 -0.002 0.250
H3 C3 #3 C2 5 37 37 0 120.435 -0.136 0.003 0.000 0.279
C4 C3 #3 H3 37 37 5 0 119.107 -1.464 0.023 -0.021 0.250
H3 C3 #3 C4 5 37 37 0 119.107 -1.464 0.003 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 120.759 0.782 0.023 -0.018 -0.411
C5 C4 #4 C3 37 37 37 0 120.759 0.782 0.026 -0.021 -0.411
C3 C4 #4 H4 37 37 5 0 119.538 -1.033 0.023 -0.015 0.250
H4 C4 #4 C3 5 37 37 0 119.538 -1.033 0.003 -0.002 0.279
C5 C4 #4 H4 37 37 5 0 119.695 -0.876 0.026 -0.014 0.250
H4 C4 #4 C5 5 37 37 0 119.695 -0.876 0.003 -0.002 0.279
C4 C5 #5 C14 37 37 37 0 119.056 -0.921 0.026 0.024 -0.411
C14 C5 #5 C4 37 37 37 0 119.056 -0.921 0.033 0.031 -0.411
C4 C5 #5 N1 37 37 40 0 119.665 -1.968 0.026 -0.054 0.429
N1 C5 #5 C4 40 37 37 0 119.665 -1.968 0.020 -0.090 0.901
C14 C5 #5 N1 37 37 40 0 121.274 -0.359 0.033 -0.013 0.429
N1 C5 #5 C14 40 37 37 0 121.274 -0.359 0.020 -0.016 0.901
C7 C6 #6 N1 37 1 40 0 112.371 3.183 0.028 0.066 0.300
N1 C6 #6 C7 40 1 37 0 112.371 3.183 0.029 0.069 0.300
C7 C6 #6 H61 37 1 5 0 107.927 -1.564 0.028 -0.031 0.287
H61 C6 #6 C7 5 1 37 0 107.927 -1.564 0.005 -0.001 0.074
C7 C6 #6 H62 37 1 5 0 110.137 0.646 0.028 0.013 0.287
H62 C6 #6 C7 5 1 37 0 110.137 0.646 0.005 0.001 0.074
N1 C6 #6 H61 40 1 5 0 107.918 -1.952 0.029 -0.047 0.335
H61 C6 #6 N1 5 1 40 0 107.918 -1.952 0.005 -0.001 0.023
N1 C6 #6 H62 40 1 5 0 111.465 1.595 0.029 0.039 0.335
H62 C6 #6 N1 5 1 40 0 111.465 1.595 0.005 0.000 0.023
H61 C6 #6 H62 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115
H62 C6 #6 H61 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115
C6 C7 #7 C8 1 37 37 0 120.059 -0.360 0.028 -0.012 0.485
C8 C7 #7 C6 37 37 1 0 120.059 -0.360 0.030 -0.009 0.311
C6 C7 #7 C12 1 37 37 0 120.024 -0.395 0.028 -0.013 0.485
C12 C7 #7 C6 37 37 1 0 120.024 -0.395 0.033 -0.010 0.311
C8 C7 #7 C12 37 37 37 0 119.916 -0.061 0.030 0.002 -0.411
C12 C7 #7 C8 37 37 37 0 119.916 -0.061 0.033 0.002 -0.411
C7 C8 #8 C9 37 37 37 0 120.741 0.764 0.030 -0.024 -0.411
C9 C8 #8 C7 37 37 37 0 120.741 0.764 0.026 -0.021 -0.411
C7 C8 #8 H8 37 37 5 0 119.542 -1.029 0.030 -0.020 0.250
H8 C8 #8 C7 5 37 37 0 119.542 -1.029 0.004 -0.003 0.279
C9 C8 #8 H8 37 37 5 0 119.716 -0.855 0.026 -0.014 0.250
H8 C8 #8 C9 5 37 37 0 119.716 -0.855 0.004 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 119.058 -0.919 0.026 0.025 -0.411
C10 C9 #9 C8 37 37 37 0 119.058 -0.919 0.025 0.023 -0.411
C8 C9 #9 C17 37 37 1 0 120.455 0.036 0.026 0.001 0.311
C17 C9 #9 C8 1 37 37 0 120.455 0.036 0.014 0.001 0.485
C10 C9 #9 C17 37 37 1 0 120.430 0.011 0.025 0.000 0.311
C17 C9 #9 C10 1 37 37 0 120.430 0.011 0.014 0.000 0.485
C9 C10 #10 C11 37 37 37 0 120.459 0.482 0.025 -0.012 -0.411
C11 C10 #10 C9 37 37 37 0 120.459 0.482 0.023 -0.011 -0.411
C9 C10 #10 H10 37 37 5 0 120.425 -0.146 0.025 -0.002 0.250
H10 C10 #10 C9 5 37 37 0 120.425 -0.146 0.003 0.000 0.279
C11 C10 #10 H10 37 37 5 0 119.116 -1.455 0.023 -0.021 0.250
H10 C10 #10 C11 5 37 37 0 119.116 -1.455 0.003 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.768 0.791 0.023 -0.019 -0.411
C12 C11 #11 C10 37 37 37 0 120.768 0.791 0.026 -0.021 -0.411
C10 C11 #11 H11 37 37 5 0 119.513 -1.058 0.023 -0.015 0.250
H11 C11 #11 C10 5 37 37 0 119.513 -1.058 0.003 -0.002 0.279
C12 C11 #11 H11 37 37 5 0 119.715 -0.856 0.026 -0.014 0.250
H11 C11 #11 C12 5 37 37 0 119.715 -0.856 0.003 -0.002 0.279
C7 C12 #12 C11 37 37 37 0 119.041 -0.936 0.033 0.032 -0.411
C11 C12 #12 C7 37 37 37 0 119.041 -0.936 0.026 0.025 -0.411
C7 C12 #12 N2 37 37 40 0 121.256 -0.377 0.033 -0.013 0.429
N2 C12 #12 C7 40 37 37 0 121.256 -0.377 0.020 -0.017 0.901
C11 C12 #12 N2 37 37 40 0 119.692 -1.941 0.026 -0.054 0.429
N2 C12 #12 C11 40 37 37 0 119.692 -1.941 0.020 -0.088 0.901
C14 C13 #13 N2 37 1 40 0 112.352 3.164 0.028 0.066 0.300
N2 C13 #13 C14 40 1 37 0 112.352 3.164 0.029 0.069 0.300
C14 C13 #13 H131 37 1 5 0 107.936 -1.555 0.028 -0.031 0.287
H131 C13 #13 C14 5 1 37 0 107.936 -1.555 0.005 -0.001 0.074
C14 C13 #13 H132 37 1 5 0 110.130 0.639 0.028 0.013 0.287
H132 C13 #13 C14 5 1 37 0 110.130 0.639 0.005 0.001 0.074
N2 C13 #13 H131 40 1 5 0 107.931 -1.939 0.029 -0.047 0.335
H131 C13 #13 N2 5 1 40 0 107.931 -1.939 0.005 -0.001 0.023
N2 C13 #13 H132 40 1 5 0 111.473 1.603 0.029 0.039 0.335
H132 C13 #13 N2 5 1 40 0 111.473 1.603 0.005 0.000 0.023
H131 C13 #13 H132 5 1 5 0 106.772 -2.064 0.005 -0.003 0.115
H132 C13 #13 H131 5 1 5 0 106.772 -2.064 0.005 -0.003 0.115
C1 C14 #14 C5 37 37 37 0 119.912 -0.065 0.030 0.002 -0.411
C5 C14 #14 C1 37 37 37 0 119.912 -0.065 0.033 0.002 -0.411
C1 C14 #14 C13 37 37 1 0 120.077 -0.342 0.030 -0.008 0.311
C13 C14 #14 C1 1 37 37 0 120.077 -0.342 0.028 -0.012 0.485
C5 C14 #14 C13 37 37 1 0 120.009 -0.410 0.033 -0.011 0.311
C13 C14 #14 C5 1 37 37 0 120.009 -0.410 0.028 -0.014 0.485
N1 C15 #15 N2 40 1 40 0 109.817 -2.188 0.012 -0.020 0.300
N2 C15 #15 N1 40 1 40 0 109.817 -2.188 0.012 -0.020 0.300
N1 C15 #15 H151 40 1 5 0 110.517 0.647 0.012 0.007 0.335
H151 C15 #15 N1 5 1 40 0 110.517 0.647 0.006 0.000 0.023
N1 C15 #15 H152 40 1 5 0 110.425 0.555 0.012 0.006 0.335
H152 C15 #15 N1 5 1 40 0 110.425 0.555 0.006 0.000 0.023
N2 C15 #15 H151 40 1 5 0 110.439 0.569 0.012 0.006 0.335
H151 C15 #15 N2 5 1 40 0 110.439 0.569 0.006 0.000 0.023
N2 C15 #15 H152 40 1 5 0 110.507 0.637 0.012 0.006 0.335
H152 C15 #15 N2 5 1 40 0 110.507 0.637 0.006 0.000 0.023
H151 C15 #15 H152 5 1 5 0 105.054 -3.782 0.006 -0.007 0.115
H152 C15 #15 H151 5 1 5 0 105.054 -3.782 0.006 -0.007 0.115
C2 C16 #16 H161 37 1 5 0 110.922 1.431 0.014 0.014 0.287
H161 C16 #16 C2 5 1 37 0 110.922 1.431 0.002 0.001 0.074
C2 C16 #16 H162 37 1 5 0 110.884 1.393 0.014 0.014 0.287
H162 C16 #16 C2 5 1 37 0 110.884 1.393 0.002 0.001 0.074
C2 C16 #16 H163 37 1 5 0 109.990 0.499 0.014 0.005 0.287
H163 C16 #16 C2 5 1 37 0 109.990 0.499 0.001 0.000 0.074
H161 C16 #16 H162 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H162 C16 #16 H161 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H161 C16 #16 H163 5 1 5 0 108.867 0.031 0.002 0.000 0.115
H163 C16 #16 H161 5 1 5 0 108.867 0.031 0.001 0.000 0.115
H162 C16 #16 H163 5 1 5 0 108.884 0.048 0.002 0.000 0.115
H163 C16 #16 H162 5 1 5 0 108.884 0.048 0.001 0.000 0.115
C9 C17 #17 H171 37 1 5 0 110.886 1.395 0.014 0.014 0.287
H171 C17 #17 C9 5 1 37 0 110.886 1.395 0.002 0.001 0.074
C9 C17 #17 H172 37 1 5 0 110.921 1.430 0.014 0.014 0.287
H172 C17 #17 C9 5 1 37 0 110.921 1.430 0.002 0.001 0.074
C9 C17 #17 H173 37 1 5 0 109.989 0.498 0.014 0.005 0.287
H173 C17 #17 C9 5 1 37 0 109.989 0.498 0.001 0.000 0.074
H171 C17 #17 H172 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H172 C17 #17 H171 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115
H171 C17 #17 H173 5 1 5 0 108.882 0.046 0.002 0.000 0.115
H173 C17 #17 H171 5 1 5 0 108.882 0.046 0.001 0.000 0.115
H172 C17 #17 H173 5 1 5 0 108.871 0.035 0.002 0.000 0.115
H173 C17 #17 H172 5 1 5 0 108.871 0.035 0.001 0.000 0.115
C5 N1 #18 C6 37 40 1 0 111.492 4.143 0.020 0.123 0.590
C6 N1 #18 C5 1 40 37 0 111.492 4.143 0.029 0.046 0.153
C5 N1 #18 C15 37 40 1 0 111.683 4.334 0.020 0.129 0.590
C15 N1 #18 C5 1 40 37 0 111.683 4.334 0.012 0.020 0.153
C6 N1 #18 C15 1 40 1 0 110.356 -3.347 0.029 -0.073 0.300
C15 N1 #18 C6 1 40 1 0 110.356 -3.347 0.012 -0.031 0.300
C12 N2 #19 C13 37 40 1 0 111.553 4.204 0.020 0.125 0.590
C13 N2 #19 C12 1 40 37 0 111.553 4.204 0.029 0.047 0.153
C12 N2 #19 C15 37 40 1 0 111.665 4.316 0.020 0.129 0.590
C15 N2 #19 C12 1 40 37 0 111.665 4.316 0.012 0.020 0.153
C13 N2 #19 C15 1 40 1 0 110.360 -3.343 0.029 -0.073 0.300
C15 N2 #19 C13 1 40 1 0 110.360 -3.343 0.012 -0.030 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0489
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C14 H1 #20 37 37 37 5 -0.416 0.000 0.015
C2 C1 H1 C14 #14 37 37 5 37 0.412 0.000 0.015
C14 C1 H1 C2 #2 37 37 5 37 -0.411 0.000 0.015
C1 C2 C3 C16 #16 37 37 37 1 -2.284 0.005 0.040
C1 C2 C16 C3 #3 37 37 1 37 2.316 0.005 0.040
C3 C2 C16 C1 #1 37 37 1 37 -2.316 0.005 0.040
C2 C3 C4 H3 #21 37 37 37 5 -0.133 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.133 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 -0.131 0.000 0.015
C3 C4 C5 H4 #22 37 37 37 5 -0.901 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.890 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 -0.892 0.000 0.015
C4 C5 C14 N1 #18 37 37 37 40 0.733 0.001 0.046
C4 C5 N1 C14 #14 37 37 40 37 -0.737 0.001 0.046
C14 C5 N1 C4 #4 37 37 40 37 0.750 0.001 0.046
C6 C7 C8 C12 #12 1 37 37 37 0.341 0.000 0.040
C6 C7 C12 C8 #8 1 37 37 37 -0.341 0.000 0.040
C8 C7 C12 C6 #6 37 37 37 1 0.341 0.000 0.040
C7 C8 C9 H8 #25 37 37 37 5 0.322 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 -0.318 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.318 0.000 0.015
C8 C9 C10 C17 #17 37 37 37 1 2.378 0.005 0.040
C8 C9 C17 C10 #10 37 37 1 37 -2.412 0.005 0.040
C10 C9 C17 C8 #8 37 37 1 37 2.411 0.005 0.040
C9 C10 C11 H10 #26 37 37 37 5 -0.237 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.237 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 -0.234 0.000 0.015
C10 C11 C12 H11 #27 37 37 37 5 -0.611 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 0.603 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 -0.604 0.000 0.015
C7 C12 C11 N2 #19 37 37 37 40 -1.042 0.001 0.046
C7 C12 N2 C11 #11 37 37 40 37 1.065 0.001 0.046
C11 C12 N2 C7 #7 37 37 40 37 -1.048 0.001 0.046
C1 C14 C5 C13 #13 37 37 37 1 0.552 0.000 0.040
C1 C14 C13 C5 #5 37 37 1 37 -0.553 0.000 0.040
C5 C14 C13 C1 #1 37 37 1 37 0.553 0.000 0.040
C5 N1 C6 C15 #15 37 40 1 1 -50.406 -0.278 -0.005
C5 N1 C15 C6 #6 37 40 1 1 50.497 -0.280 -0.005
C6 N1 C15 C5 #5 1 40 1 37 -49.886 -0.273 -0.005
C12 N2 C13 C15 #15 37 40 1 1 -50.384 -0.278 -0.005
C12 N2 C15 C13 #13 37 40 1 1 50.438 -0.279 -0.005
C13 N2 C15 C12 #12 1 40 1 37 -49.837 -0.272 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.6234
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -1.076 0.002 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.770 0.003 0.000 7.000 0.000
C1 C2 #2 C16 #16 H161 37 37 1 5 0 151.364 0.085 0.000 -0.420 0.391
C1 C2 #2 C16 #16 H162 37 37 1 5 0 32.352 0.051 0.000 -0.420 0.391
C1 C2 #2 C16 #16 H163 37 37 1 5 0 -88.140 -0.243 0.000 -0.420 0.391
C1 C14 #14 C5 #5 C4 37 37 37 37 0 0.760 0.001 0.000 7.000 0.000
C1 C14 #14 C5 #5 N1 37 37 37 40 0 179.902 0.000 0.000 7.000 0.000
C1 C14 #14 C13 #13 N2 37 37 1 40 0 -170.796 0.011 0.000 0.000 0.200
C1 C14 #14 C13 #13 H131 37 37 1 5 0 70.324 -0.345 0.000 -0.420 0.391
C1 C14 #14 C13 #13 H132 37 37 1 5 0 -45.887 -0.166 0.000 -0.420 0.391
C2 C1 #1 C14 #14 C5 37 37 37 37 0 -1.219 0.003 0.000 7.000 0.000
C2 C1 #1 C14 #14 C13 37 37 37 1 0 179.419 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.646 0.001 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 179.610 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C14 37 37 37 37 0 1.366 0.004 0.000 7.000 0.000
C3 C2 #2 C1 #1 H1 37 37 37 5 0 -179.113 0.002 0.000 7.000 0.000
C3 C2 #2 C16 #16 H161 37 37 1 5 0 -31.322 0.068 0.000 -0.420 0.391
C3 C2 #2 C16 #16 H162 37 37 1 5 0 -150.335 0.089 0.000 -0.420 0.391
C3 C2 #2 C16 #16 H163 37 37 1 5 0 89.173 -0.233 0.000 -0.420 0.391
C3 C4 #4 C5 #5 C14 37 37 37 37 0 -0.480 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 N1 37 37 37 40 0 -179.636 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C16 37 37 37 1 0 -178.426 0.005 0.000 7.000 0.000
C4 C5 #5 C14 #14 C13 37 37 37 1 0 -179.878 0.000 0.000 7.000 0.000
C4 C5 #5 N1 #18 C6 37 37 40 1 0 79.185 4.269 0.000 4.336 0.370
C4 C5 #5 N1 #18 C15 37 37 40 1 0 -156.837 0.791 0.000 4.336 0.370
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.201 0.001 0.000 7.000 0.000
C5 C14 #14 C1 #1 H1 37 37 37 5 0 179.259 0.001 0.000 7.000 0.000
C5 C14 #14 C13 #13 N2 37 37 1 40 0 9.843 0.187 0.000 0.000 0.200
C5 C14 #14 C13 #13 H131 37 37 1 5 0 -109.037 -0.016 0.000 -0.420 0.391
C5 C14 #14 C13 #13 H132 37 37 1 5 0 134.752 0.124 0.000 -0.420 0.391
C5 N1 #18 C6 #6 C7 37 40 1 37 0 82.895 0.080 0.000 0.000 0.250
C5 N1 #18 C6 #6 H61 37 40 1 5 0 -158.230 0.096 0.000 0.000 0.329
C5 N1 #18 C6 #6 H62 37 40 1 5 0 -41.290 0.073 0.000 0.000 0.329
C5 N1 #18 C15 #15 N2 37 40 1 40 0 -57.120 0.001 0.000 0.000 0.250
C5 N1 #18 C15 #15 H151 37 40 1 5 0 -179.206 0.000 0.000 0.000 0.329
C5 N1 #18 C15 #15 H152 37 40 1 5 0 64.991 0.006 0.000 0.000 0.329
C6 C7 #7 C8 #8 C9 1 37 37 37 0 -179.809 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 1 37 37 5 0 0.561 0.001 0.000 7.000 0.000
C6 C7 #7 C12 #12 C11 1 37 37 37 0 -179.270 0.001 0.000 7.000 0.000
C6 C7 #7 C12 #12 N2 1 37 37 40 0 -0.489 0.001 0.000 7.000 0.000
C6 N1 #18 C5 #5 C14 1 40 37 37 0 -99.952 4.484 0.000 4.336 0.370
C6 N1 #18 C15 #15 N2 1 40 1 40 0 67.495 0.010 0.000 0.000 0.250
C6 N1 #18 C15 #15 H151 1 40 1 5 0 -54.591 0.005 0.000 0.000 0.250
C6 N1 #18 C15 #15 H152 1 40 1 5 0 -170.395 0.015 0.000 0.000 0.250
C7 C6 #6 N1 #18 C15 37 1 40 1 0 -41.829 0.052 0.000 0.000 0.250
C7 C8 #8 C9 #9 C10 37 37 37 37 0 -1.015 0.002 0.000 7.000 0.000
C7 C8 #8 C9 #9 C17 37 37 37 1 0 -178.255 0.006 0.000 7.000 0.000
C7 C12 #12 C11 #11 C10 37 37 37 37 0 -0.835 0.001 0.000 7.000 0.000
C7 C12 #12 C11 #11 H11 37 37 37 5 0 179.869 0.000 0.000 7.000 0.000
C7 C12 #12 N2 #19 C13 37 37 40 1 0 -100.052 4.482 0.000 4.336 0.370
C7 C12 #12 N2 #19 C15 37 37 40 1 0 23.963 0.958 0.000 4.336 0.370
C8 C7 #7 C6 #6 N1 37 37 1 40 0 -170.842 0.011 0.000 0.000 0.200
C8 C7 #7 C6 #6 H61 37 37 1 5 0 70.288 -0.345 0.000 -0.420 0.391
C8 C7 #7 C6 #6 H62 37 37 1 5 0 -45.924 -0.166 0.000 -0.420 0.391
C8 C7 #7 C12 #12 C11 37 37 37 37 0 1.123 0.003 0.000 7.000 0.000
C8 C7 #7 C12 #12 N2 37 37 37 40 0 179.905 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 1.310 0.004 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -178.965 0.002 0.000 7.000 0.000
C8 C9 #9 C17 #17 H171 37 37 1 5 0 -32.358 0.051 0.000 -0.420 0.391
C8 C9 #9 C17 #17 H172 37 37 1 5 0 -151.369 0.085 0.000 -0.420 0.391
C8 C9 #9 C17 #17 H173 37 37 1 5 0 88.132 -0.243 0.000 -0.420 0.391
C9 C8 #8 C7 #7 C12 37 37 37 37 0 -0.203 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.390 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 178.908 0.003 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 178.615 0.004 0.000 7.000 0.000
C10 C9 #9 C17 #17 H171 37 37 1 5 0 150.440 0.089 0.000 -0.420 0.391
C10 C9 #9 C17 #17 H172 37 37 1 5 0 31.428 0.067 0.000 -0.420 0.391
C10 C9 #9 C17 #17 H173 37 37 1 5 0 -89.070 -0.234 0.000 -0.420 0.391
C10 C11 #11 C12 #12 N2 37 37 37 40 0 -179.635 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 C17 37 37 37 1 0 178.551 0.004 0.000 7.000 0.000
C11 C12 #12 N2 #19 C13 37 37 40 1 0 78.722 4.252 0.000 4.336 0.370
C11 C12 #12 N2 #19 C15 37 37 40 1 0 -157.263 0.764 0.000 4.336 0.370
C12 C7 #7 C6 #6 N1 37 37 1 40 0 9.552 0.188 0.000 0.000 0.200
C12 C7 #7 C6 #6 H61 37 37 1 5 0 -109.318 -0.013 0.000 -0.420 0.391
C12 C7 #7 C6 #6 H62 37 37 1 5 0 134.470 0.124 0.000 -0.420 0.391
C12 C7 #7 C8 #8 H8 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000
C12 N2 #19 C13 #13 C14 37 40 1 37 0 82.742 0.079 0.000 0.000 0.250
C12 N2 #19 C13 #13 H131 37 40 1 5 0 -158.375 0.095 0.000 0.000 0.329
C12 N2 #19 C13 #13 H132 37 40 1 5 0 -41.425 0.072 0.000 0.000 0.329
C12 N2 #19 C15 #15 N1 37 40 1 40 0 -57.194 0.001 0.000 0.000 0.250
C12 N2 #19 C15 #15 H151 37 40 1 5 0 64.939 0.005 0.000 0.000 0.329
C12 N2 #19 C15 #15 H152 37 40 1 5 0 -179.255 0.000 0.000 0.000 0.329
C13 C14 #14 C1 #1 H1 1 37 37 5 0 -0.103 0.000 0.000 7.000 0.000
C13 C14 #14 C5 #5 N1 1 37 37 40 0 -0.736 0.001 0.000 7.000 0.000
C13 N2 #19 C15 #15 N1 1 40 1 40 0 67.490 0.009 0.000 0.000 0.250
C13 N2 #19 C15 #15 H151 1 40 1 5 0 -170.378 0.016 0.000 0.000 0.250
C13 N2 #19 C15 #15 H152 1 40 1 5 0 -54.571 0.005 0.000 0.000 0.250
C14 C1 #1 C2 #2 C16 37 37 37 1 0 178.716 0.004 0.000 7.000 0.000
C14 C5 #5 C4 #4 H4 37 37 37 5 0 -179.442 0.001 0.000 7.000 0.000
C14 C5 #5 N1 #18 C15 37 37 40 1 0 24.026 0.961 0.000 4.336 0.370
C14 C13 #13 N2 #19 C15 37 1 40 1 0 -42.005 0.051 0.000 0.000 0.250
C15 N1 #18 C6 #6 H61 1 40 1 5 0 77.046 0.047 0.000 0.000 0.250
C15 N1 #18 C6 #6 H62 1 40 1 5 0 -166.014 0.032 0.000 0.000 0.250
C15 N2 #19 C13 #13 H131 1 40 1 5 0 76.878 0.046 0.000 0.000 0.250
C15 N2 #19 C13 #13 H132 1 40 1 5 0 -166.173 0.031 0.000 0.000 0.250
C16 C2 #2 C1 #1 H1 1 37 37 5 0 -1.763 0.007 0.000 7.000 0.000
C16 C2 #2 C3 #3 H3 1 37 37 5 0 1.419 0.004 0.000 7.000 0.000
C17 C9 #9 C8 #8 H8 1 37 37 5 0 1.375 0.004 0.000 7.000 0.000
C17 C9 #9 C10 #10 H10 1 37 37 5 0 -1.724 0.006 0.000 7.000 0.000
N1 C5 #5 C4 #4 H4 40 37 37 5 0 1.401 0.004 0.000 7.000 0.000
N2 C12 #12 C11 #11 H11 40 37 37 5 0 1.068 0.002 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.237 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.820 0.001 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 21.1099
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-42.558 55.605 106.384 -50.779 -97.796 -0.367
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.787 4.069 5.955 -1.885 1.975 4.193 0.068
C5 #5 C2 #2 2.822 3.607 5.350 -1.743 -1.245 4.193 0.068
C6 #6 C1 #1 4.533 -0.049 0.017 -0.066 -5.571 4.075 0.067
C6 #6 C3 #3 4.376 -0.057 0.026 -0.083 -5.769 4.075 0.067
C6 #6 C4 #4 3.125 0.765 1.508 -0.743 -6.032 4.075 0.067
C7 #7 C1 #1 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068
C7 #7 C4 #4 4.125 -0.067 0.084 -0.151 1.712 4.193 0.068
C7 #7 C5 #5 3.139 1.084 1.968 -0.884 -1.121 4.193 0.068
C8 #8 C5 #5 4.345 -0.065 0.043 -0.107 -1.133 4.193 0.068
C9 #9 C6 #6 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067
C10 #10 C6 #6 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067
C10 #10 C7 #7 2.797 3.924 5.766 -1.841 1.883 4.193 0.068
C11 #11 C5 #5 4.539 -0.056 0.024 -0.081 -1.085 4.193 0.068
C11 #11 C6 #6 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067
C11 #11 C8 #8 2.787 4.070 5.956 -1.886 1.975 4.193 0.068
C12 #12 C1 #1 4.344 -0.065 0.043 -0.108 -1.134 4.193 0.068
C12 #12 C4 #4 4.543 -0.056 0.024 -0.080 -1.085 4.193 0.068
C12 #12 C5 #5 3.281 0.577 1.242 -0.665 0.997 4.193 0.068
C12 #12 C9 #9 2.822 3.604 5.347 -1.743 -1.245 4.193 0.068
C13 #13 C2 #2 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067
C13 #13 C3 #3 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067
C13 #13 C4 #4 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067
C13 #13 C6 #6 3.657 -0.048 0.172 -0.220 23.535 3.938 0.068
C13 #13 C7 #7 3.338 0.255 0.742 -0.487 -5.408 4.075 0.067
C13 #13 C8 #8 4.535 -0.049 0.017 -0.066 -5.569 4.075 0.067
C13 #13 C10 #10 4.375 -0.057 0.027 -0.084 -5.771 4.075 0.067
C13 #13 C11 #11 3.122 0.775 1.523 -0.748 -6.037 4.075 0.067
C14 #14 C3 #3 2.797 3.923 5.764 -1.841 1.883 4.193 0.068
C14 #14 C6 #6 3.336 0.258 0.746 -0.488 -5.410 4.075 0.067
C14 #14 C7 #7 3.506 0.165 0.599 -0.434 1.923 4.193 0.068
C14 #14 C8 #8 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068
C14 #14 C11 #11 4.118 -0.067 0.085 -0.153 1.715 4.193 0.068
C14 #14 C12 #12 3.138 1.088 1.974 -0.886 -1.121 4.193 0.068
C15 #15 C1 #1 4.129 -0.066 0.056 -0.122 -8.799 4.075 0.067
C15 #15 C4 #4 3.656 -0.013 0.257 -0.270 -7.441 4.075 0.067
C15 #15 C7 #7 2.742 3.534 5.243 -1.709 -9.448 4.075 0.067
C15 #15 C8 #8 4.128 -0.066 0.056 -0.122 -8.801 4.075 0.067
C15 #15 C11 #11 3.657 -0.013 0.256 -0.269 -7.439 4.075 0.067
C15 #15 C14 #14 2.743 3.521 5.226 -1.705 -9.444 4.075 0.067
C16 #16 C4 #4 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067
C16 #16 C5 #5 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067
C16 #16 C14 #14 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067
C17 #17 C7 #7 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067
C17 #17 C11 #11 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067
C17 #17 C12 #12 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067
N1 #18 C1 #1 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068
N1 #18 C2 #2 4.239 -0.063 0.038 -0.101 9.312 4.055 0.068
N1 #18 C3 #3 3.721 -0.038 0.199 -0.238 8.304 4.055 0.068
N1 #18 C8 #8 3.786 -0.051 0.161 -0.213 8.164 4.055 0.068
N1 #18 C11 #11 4.186 -0.065 0.045 -0.110 9.855 4.055 0.068
N1 #18 C12 #12 2.791 2.871 4.383 -1.512 -7.348 4.055 0.068
N1 #18 C13 #13 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070
N2 #19 C1 #1 3.785 -0.051 0.162 -0.213 8.165 4.055 0.068
N2 #19 C4 #4 4.187 -0.065 0.045 -0.110 9.855 4.055 0.068
N2 #19 C5 #5 2.791 2.875 4.388 -1.513 -7.349 4.055 0.068
N2 #19 C6 #6 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070
N2 #19 C8 #8 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068
N2 #19 C9 #9 4.240 -0.063 0.038 -0.101 9.311 4.055 0.068
N2 #19 C10 #10 3.721 -0.038 0.199 -0.238 8.303 4.055 0.068
H1 #20 C3 #3 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H1 #20 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H1 #20 C5 #5 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025
H1 #20 C13 #13 2.724 0.388 0.729 -0.341 6.904 3.599 0.028
H1 #20 C16 #16 2.722 0.390 0.732 -0.342 1.934 3.599 0.028
H3 #21 C1 #1 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #21 C5 #5 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025
H3 #21 C14 #14 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025
H3 #21 C16 #16 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H4 #22 C1 #1 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4 #22 C2 #2 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025
H4 #22 C6 #6 3.141 0.015 0.151 -0.136 8.002 3.599 0.028
H4 #22 C14 #14 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025
H4 #22 N1 #18 2.656 0.502 0.901 -0.398 -11.573 3.563 0.030
H4 #22 H3 #21 2.461 0.064 0.211 -0.146 2.231 2.970 0.022
H61 #23 C4 #4 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H61 #23 C5 #5 3.291 0.018 0.142 -0.124 0.000 3.793 0.025
H61 #23 C8 #8 2.870 0.340 0.638 -0.299 0.000 3.793 0.025
H61 #23 C12 #12 3.154 0.068 0.231 -0.163 0.000 3.793 0.025
H61 #23 C15 #15 2.775 0.298 0.601 -0.303 0.000 3.599 0.028
H61 #23 N2 #19 3.519 -0.030 0.035 -0.064 0.000 3.563 0.030
H62 #24 C3 #3 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025
H62 #24 C4 #4 2.802 0.465 0.813 -0.349 0.000 3.793 0.025
H62 #24 C5 #5 2.550 1.321 1.957 -0.636 0.000 3.793 0.025
H62 #24 C8 #8 2.744 0.599 0.997 -0.398 0.000 3.793 0.025
H62 #24 C12 #12 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H62 #24 C14 #14 3.599 -0.022 0.048 -0.069 0.000 3.793 0.025
H62 #24 C15 #15 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H62 #24 N2 #19 3.785 -0.026 0.014 -0.040 0.000 3.563 0.030
H62 #24 H4 #22 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H8 #25 C6 #6 2.723 0.388 0.730 -0.342 6.905 3.599 0.028
H8 #25 C10 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H8 #25 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #25 C12 #12 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025
H8 #25 C17 #17 2.722 0.390 0.733 -0.342 1.934 3.599 0.028
H8 #25 H61 #23 2.872 -0.021 0.033 -0.054 0.000 2.970 0.022
H8 #25 H62 #24 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H10 #26 C7 #7 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025
H10 #26 C8 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H10 #26 C12 #12 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025
H10 #26 C17 #17 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H11 #27 C7 #7 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025
H11 #27 C8 #8 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H11 #27 C9 #9 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025
H11 #27 C13 #13 3.133 0.017 0.156 -0.139 8.022 3.599 0.028
H11 #27 N2 #19 2.656 0.500 0.898 -0.398 -11.570 3.563 0.030
H11 #27 H10 #26 2.461 0.065 0.211 -0.146 2.231 2.970 0.022
H131 #28 C1 #1 2.871 0.339 0.637 -0.298 0.000 3.793 0.025
H131 #28 C5 #5 3.152 0.069 0.233 -0.164 0.000 3.793 0.025
H131 #28 C11 #11 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025
H131 #28 C12 #12 3.292 0.017 0.141 -0.124 0.000 3.793 0.025
H131 #28 C15 #15 2.774 0.300 0.604 -0.304 0.000 3.599 0.028
H131 #28 N1 #18 3.517 -0.030 0.035 -0.065 0.000 3.563 0.030
H131 #28 H1 #20 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H132 #29 C1 #1 2.744 0.599 0.997 -0.398 0.000 3.793 0.025
H132 #29 C5 #5 3.324 0.010 0.126 -0.116 0.000 3.793 0.025
H132 #29 C7 #7 3.603 -0.022 0.047 -0.069 0.000 3.793 0.025
H132 #29 C10 #10 3.949 -0.023 0.015 -0.038 0.000 3.793 0.025
H132 #29 C11 #11 2.798 0.473 0.825 -0.352 0.000 3.793 0.025
H132 #29 C12 #12 2.552 1.310 1.943 -0.633 0.000 3.793 0.025
H132 #29 C15 #15 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H132 #29 N1 #18 3.786 -0.026 0.014 -0.040 0.000 3.563 0.030
H132 #29 H1 #20 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H132 #29 H11 #27 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022
H151 #30 C5 #5 3.334 0.008 0.121 -0.114 0.000 3.793 0.025
H151 #30 C6 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028
H151 #30 C7 #7 2.914 0.276 0.547 -0.272 0.000 3.793 0.025
H151 #30 C11 #11 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025
H151 #30 C12 #12 2.691 0.748 1.199 -0.451 0.000 3.793 0.025
H151 #30 C13 #13 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H151 #30 C14 #14 3.823 -0.024 0.022 -0.047 0.000 3.793 0.025
H151 #30 H61 #23 2.553 0.023 0.139 -0.115 0.000 2.970 0.022
H152 #31 C4 #4 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025
H152 #31 C5 #5 2.692 0.746 1.197 -0.450 0.000 3.793 0.025
H152 #31 C6 #6 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028
H152 #31 C7 #7 3.822 -0.024 0.022 -0.047 0.000 3.793 0.025
H152 #31 C12 #12 3.334 0.008 0.122 -0.114 0.000 3.793 0.025
H152 #31 C13 #13 2.622 0.630 1.066 -0.436 0.000 3.599 0.028
H152 #31 C14 #14 2.916 0.273 0.543 -0.270 0.000 3.793 0.025
H152 #31 H131 #28 2.551 0.024 0.140 -0.116 0.000 2.970 0.022
H161 #32 C1 #1 3.381 -0.001 0.102 -0.104 0.000 3.793 0.025
H161 #32 C3 #3 2.674 0.805 1.275 -0.470 0.000 3.793 0.025
H161 #32 C4 #4 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025
H161 #32 H3 #21 2.487 0.050 0.187 -0.137 0.000 2.970 0.022
H162 #33 C1 #1 2.679 0.788 1.252 -0.464 0.000 3.793 0.025
H162 #33 C3 #3 3.376 0.000 0.104 -0.105 0.000 3.793 0.025
H162 #33 C14 #14 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025
H162 #33 H1 #20 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H163 #34 C1 #1 3.018 0.160 0.376 -0.216 0.000 3.793 0.025
H163 #34 C3 #3 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H163 #34 H1 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H163 #34 H3 #21 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H171 #35 C7 #7 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025
H171 #35 C8 #8 2.679 0.788 1.252 -0.464 0.000 3.793 0.025
H171 #35 C10 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025
H171 #35 H8 #25 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H172 #36 C8 #8 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025
H172 #36 C10 #10 2.674 0.803 1.273 -0.470 0.000 3.793 0.025
H172 #36 C11 #11 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025
H172 #36 H10 #26 2.487 0.051 0.187 -0.137 0.000 2.970 0.022
H173 #37 C8 #8 3.018 0.160 0.377 -0.217 0.000 3.793 0.025
H173 #37 C10 #10 3.023 0.156 0.370 -0.214 0.000 3.793 0.025
H173 #37 H8 #25 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H173 #37 H10 #26 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYLAMMONIUM 1-METHYLCAFFOLIDE 981051410
New Structure Name/Conformational Index: DEKRUG
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 14
PI PAIR ON DICOORD N 11
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN
N3 #5 NC=O C4 #6 C=ON O4 #7 O=CN C5 #8 CR
C6 #9 C=ON O6 #10 O=CN N7 #11 NM C8 #12 C=ON
O8 #13 O=CN O9 #14 OC=O H11 #15 HC H12 #16 HC
H13 #17 HC H3 #18 HNCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7
N3 #5 10 C4 #6 3 O4 #7 7 C5 #8 1
C6 #9 3 O6 #10 7 N7 #11 62 C8 #12 3
O8 #13 7 O9 #14 6 H11 #15 5 H12 #16 5
H13 #17 5 H3 #18 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000
N3 #5 0.000 C4 #6 0.000 O4 #7 0.000 C5 #8 0.000
C6 #9 0.000 O6 #10 0.000 N7 #11 -1.000 C8 #12 0.000
O8 #13 0.000 O9 #14 0.000 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H3 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.660 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570
N3 #5 -0.490 C4 #6 0.569 O4 #7 -0.570 C5 #8 0.702
C6 #9 0.289 O6 #10 -0.570 N7 #11 -0.560 C8 #12 0.500
O8 #13 -0.570 O9 #14 -0.430 H11 #15 0.000 H12 #16 0.000
H13 #17 0.000 H3 #18 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -50.14813
Bond Stretching 1.42355
Angle Bending 11.44765
Out-of-Plane Bending -0.39068
Stretch-Bend -0.38121
Bond Torsion
Rotatable Bonds -0.99836
Ring Bonds 9.77191
Total Torsion 8.77355
Nonbonded
vdW Repulsion 17.69239
vdW Attraction -14.52107
Net vdW 3.17133
Electrostatic -74.19231
RMS gradient = 3.73E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C1 #2 10 1 0 1.442 1.436 0.006 0.011 4.664
N1 #1 C2 #3 10 3 0 1.377 1.369 0.008 0.023 5.829
N1 #1 C5 #8 10 1 0 1.456 1.436 0.020 0.125 4.664
C1 #2 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #2 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #2 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #3 O2 #4 3 7 0 1.222 1.222 0.000 0.000 12.950
C2 #3 N3 #5 3 10 0 1.355 1.369 -0.014 0.087 5.829
N3 #5 C4 #6 10 3 0 1.365 1.369 -0.004 0.008 5.829
N3 #5 H3 #18 10 28 0 1.002 1.015 -0.013 0.080 6.663
C4 #6 O4 #7 3 7 0 1.225 1.222 0.003 0.007 12.950
C4 #6 C5 #8 3 1 0 1.542 1.492 0.050 0.671 4.190
C5 #8 C6 #9 1 3 0 1.506 1.492 0.014 0.055 4.190
C5 #8 O9 #14 1 6 0 1.393 1.418 -0.025 0.232 5.047
C6 #9 O6 #10 3 7 0 1.228 1.222 0.006 0.028 12.950
C6 #9 N7 #11 3 62 0 1.326 1.322 0.004 0.007 7.568
N7 #11 C8 #12 62 3 0 1.330 1.322 0.008 0.034 7.568
C8 #12 O8 #13 3 7 0 1.224 1.222 0.002 0.005 12.950
C8 #12 O9 #14 3 6 0 1.366 1.355 0.011 0.048 5.801
TOTAL BOND STRAIN ENERGY = 1.4236
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 123.872 119.600 4.272 0.319 0.821
C1 N1 #1 C5 1 10 1 0 121.791 117.909 3.882 0.359 1.117
C2 N1 #1 C5 3 10 1 0 111.104 119.600 -8.496 1.376 0.821
N1 C1 #2 H11 10 1 5 0 109.917 107.646 2.271 0.082 0.740
N1 C1 #2 H12 10 1 5 0 109.630 107.646 1.984 0.063 0.740
N1 C1 #2 H13 10 1 5 0 109.415 107.646 1.769 0.050 0.740
H11 C1 #2 H12 5 1 5 0 109.302 108.836 0.466 0.002 0.516
H11 C1 #2 H13 5 1 5 0 108.422 108.836 -0.414 0.002 0.516
H12 C1 #2 H13 5 1 5 0 110.138 108.836 1.302 0.019 0.516
N1 C2 #3 O2 10 3 7 0 126.896 127.152 -0.256 0.001 0.907
N1 C2 #3 N3 10 3 10 0 108.998 114.923 -5.925 1.292 1.612
O2 C2 #3 N3 7 3 10 0 124.101 127.152 -3.051 0.189 0.907
C2 N3 #5 C4 3 10 3 0 111.062 120.274 -9.212 1.404 0.709
C2 N3 #5 H3 3 10 28 0 124.430 120.277 4.153 0.211 0.575
C4 N3 #5 H3 3 10 28 0 124.427 120.277 4.150 0.211 0.575
N3 C4 #6 O4 10 3 7 0 123.120 127.152 -4.032 0.332 0.907
N3 C4 #6 C5 10 3 1 0 107.967 112.735 -4.768 0.507 0.984
O4 C4 #6 C5 7 3 1 0 128.912 124.410 4.502 0.404 0.938
N1 C5 #8 C4 10 1 3 0 99.959 102.655 -2.696 0.103 0.634
N1 C5 #8 C6 10 1 3 0 113.827 102.655 11.172 1.599 0.634
N1 C5 #8 O9 10 1 6 0 110.376 108.568 1.808 0.101 1.432
C4 C5 #8 C6 3 1 3 0 112.845 111.746 1.099 0.026 0.974
C4 C5 #8 O9 3 1 6 0 116.477 104.112 12.365 1.617 0.528
C6 C5 #8 O9 3 1 6 0 103.767 104.112 -0.345 0.001 0.528
C5 C6 #9 O6 1 3 7 0 124.575 124.410 0.165 0.001 0.938
C5 C6 #9 N7 1 3 62 0 108.109 111.523 -3.414 0.293 1.119
O6 C6 #9 N7 7 3 62 0 127.280 129.349 -2.069 0.107 1.129
C6 N7 #11 C8 3 62 3 0 108.024 106.821 1.203 0.041 1.318
N7 C8 #12 O8 62 3 7 0 126.236 129.349 -3.113 0.245 1.129
N7 C8 #12 O9 62 3 6 0 113.358 112.542 0.816 0.021 1.421
O8 C8 #12 O9 7 3 6 0 120.394 124.425 -4.031 0.423 1.155
C5 O9 #14 C8 1 6 3 0 106.566 108.055 -1.489 0.045 0.923
TOTAL ANGLE STRAIN ENERGY = 11.4476
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #1 C2 1 10 3 0 123.872 4.272 0.006 -0.001 -0.021
C2 N1 #1 C1 3 10 1 0 123.872 4.272 0.008 0.027 0.340
C1 N1 #1 C5 1 10 1 0 121.791 3.882 0.006 0.003 0.063
C5 N1 #1 C1 1 10 1 0 121.791 3.882 0.020 0.012 0.063
C2 N1 #1 C5 3 10 1 0 111.104 -8.496 0.008 -0.055 0.340
C5 N1 #1 C2 1 10 3 0 111.104 -8.496 0.020 0.009 -0.021
N1 C1 #2 H11 10 1 5 0 109.917 2.271 0.006 0.008 0.261
H11 C1 #2 N1 5 1 10 0 109.917 2.271 0.001 0.000 0.043
N1 C1 #2 H12 10 1 5 0 109.630 1.984 0.006 0.007 0.261
H12 C1 #2 N1 5 1 10 0 109.630 1.984 0.000 0.000 0.043
N1 C1 #2 H13 10 1 5 0 109.415 1.769 0.006 0.007 0.261
H13 C1 #2 N1 5 1 10 0 109.415 1.769 0.000 0.000 0.043
H11 C1 #2 H12 5 1 5 0 109.302 0.466 0.001 0.000 0.115
H12 C1 #2 H11 5 1 5 0 109.302 0.466 0.000 0.000 0.115
H11 C1 #2 H13 5 1 5 0 108.422 -0.414 0.001 0.000 0.115
H13 C1 #2 H11 5 1 5 0 108.422 -0.414 0.000 0.000 0.115
H12 C1 #2 H13 5 1 5 0 110.138 1.302 0.000 0.000 0.115
H13 C1 #2 H12 5 1 5 0 110.138 1.302 0.000 0.000 0.115
N1 C2 #3 O2 10 3 7 0 126.896 -0.256 0.008 -0.002 0.353
O2 C2 #3 N1 7 3 10 0 126.896 -0.256 0.000 0.000 0.771
N1 C2 #3 N3 10 3 10 0 108.998 -5.925 0.008 -0.118 1.050
N3 C2 #3 N1 10 3 10 0 108.998 -5.925 -0.014 0.222 1.050
O2 C2 #3 N3 7 3 10 0 124.101 -3.051 0.000 0.001 0.771
N3 C2 #3 O2 10 3 7 0 124.101 -3.051 -0.014 0.038 0.353
C2 N3 #5 C4 3 10 3 0 111.062 -9.212 -0.014 -0.072 -0.219
C4 N3 #5 C2 3 10 3 0 111.062 -9.212 -0.004 -0.022 -0.219
C2 N3 #5 H3 3 10 28 0 124.430 4.153 -0.014 -0.020 0.137
H3 N3 #5 C2 28 10 3 0 124.430 4.153 -0.013 -0.009 0.066
C4 N3 #5 H3 3 10 28 0 124.427 4.150 -0.004 -0.006 0.137
H3 N3 #5 C4 28 10 3 0 124.427 4.150 -0.013 -0.009 0.066
N3 C4 #6 O4 10 3 7 0 123.120 -4.032 -0.004 0.016 0.353
O4 C4 #6 N3 7 3 10 0 123.120 -4.032 0.003 -0.022 0.771
N3 C4 #6 C5 10 3 1 0 107.967 -4.768 -0.004 0.038 0.732
C5 C4 #6 N3 1 3 10 0 107.967 -4.768 0.050 -0.132 0.223
O4 C4 #6 C5 7 3 1 0 128.912 4.502 0.003 0.027 0.856
C5 C4 #6 O4 1 3 7 0 128.912 4.502 0.050 0.086 0.154
N1 C5 #8 C4 10 1 3 0 99.959 -2.696 0.020 -0.026 0.195
C4 C5 #8 N1 3 1 10 0 99.959 -2.696 0.050 -0.013 0.038
N1 C5 #8 C6 10 1 3 0 113.827 11.172 0.020 0.108 0.195
C6 C5 #8 N1 3 1 10 0 113.827 11.172 0.014 0.015 0.038
N1 C5 #8 O9 10 1 6 0 110.376 1.808 0.020 0.027 0.300
O9 C5 #8 N1 6 1 10 0 110.376 1.808 -0.025 -0.034 0.300
C4 C5 #8 C6 3 1 3 0 112.845 1.099 0.050 0.041 0.300
C6 C5 #8 C4 3 1 3 0 112.845 1.099 0.014 0.011 0.300
C4 C5 #8 O9 3 1 6 0 116.477 12.365 0.050 -0.055 -0.036
O9 C5 #8 C4 6 1 3 0 116.477 12.365 -0.025 -0.350 0.456
C6 C5 #8 O9 3 1 6 0 103.767 -0.345 0.014 0.000 -0.036
O9 C5 #8 C6 6 1 3 0 103.767 -0.345 -0.025 0.010 0.456
C5 C6 #9 O6 1 3 7 0 124.575 0.165 0.014 0.001 0.154
O6 C6 #9 C5 7 3 1 0 124.575 0.165 0.006 0.002 0.856
C5 C6 #9 N7 1 3 62 0 108.109 -3.414 0.014 -0.035 0.300
N7 C6 #9 C5 62 3 1 0 108.109 -3.414 0.004 -0.009 0.300
O6 C6 #9 N7 7 3 62 0 127.280 -2.069 0.006 -0.009 0.300
N7 C6 #9 O6 62 3 7 0 127.280 -2.069 0.004 -0.006 0.300
C6 N7 #11 C8 3 62 3 0 108.024 1.203 0.004 0.003 0.300
C8 N7 #11 C6 3 62 3 0 108.024 1.203 0.008 0.007 0.300
N7 C8 #12 O8 62 3 7 0 126.236 -3.113 0.008 -0.019 0.300
O8 C8 #12 N7 7 3 62 0 126.236 -3.113 0.002 -0.006 0.300
N7 C8 #12 O9 62 3 6 0 113.358 0.816 0.008 0.005 0.300
O9 C8 #12 N7 6 3 62 0 113.358 0.816 0.011 0.007 0.300
O8 C8 #12 O9 7 3 6 0 120.394 -4.031 0.002 -0.014 0.578
O9 C8 #12 O8 6 3 7 0 120.394 -4.031 0.011 -0.054 0.494
C5 O9 #14 C8 1 6 3 0 106.566 -1.489 -0.025 -0.014 -0.153
C8 O9 #14 C5 3 6 1 0 106.566 -1.489 0.011 -0.010 0.252
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3812
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C5 #8 1 10 3 1 -18.684 -0.153 -0.020
C1 N1 C5 C2 #3 1 10 1 3 18.235 -0.146 -0.020
C2 N1 C5 C1 #2 3 10 1 1 -16.565 -0.120 -0.020
N1 C2 O2 N3 #5 10 3 7 10 0.770 0.001 0.113
N1 C2 N3 O2 #4 10 3 10 7 -0.651 0.001 0.113
O2 C2 N3 N1 #1 7 3 10 10 0.743 0.001 0.113
C2 N3 C4 H3 #18 3 10 3 28 2.617 -0.005 -0.030
C2 N3 H3 C4 #6 3 10 28 3 -2.961 -0.006 -0.030
C4 N3 H3 C2 #3 3 10 28 3 2.961 -0.006 -0.030
N3 C4 O4 C5 #8 10 3 7 1 0.247 0.000 0.129
N3 C4 C5 O4 #7 10 3 1 7 -0.218 0.000 0.129
O4 C4 C5 N3 #5 7 3 1 10 0.266 0.000 0.129
C5 C6 O6 N7 #11 1 3 7 62 -1.952 0.011 0.129
C5 C6 N7 O6 #10 1 3 62 7 1.691 0.008 0.129
O6 C6 N7 C5 #8 7 3 62 1 -2.020 0.012 0.129
N7 C8 O8 O9 #14 62 3 7 6 -1.135 0.004 0.130
N7 C8 O9 O8 #13 62 3 6 7 0.997 0.003 0.130
O8 C8 O9 N7 #11 7 3 6 62 -1.061 0.003 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3907
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #3 N3 #5 C4 10 3 10 3 0 -4.794 0.042 0.000 6.000 0.000
N1 C2 #3 N3 #5 H3 10 3 10 28 0 178.379 0.005 0.000 3.495 1.291
N1 C5 #8 C4 #6 N3 10 1 3 10 5 6.397 0.000 0.000 0.000 0.000
N1 C5 #8 C4 #6 O4 10 1 3 7 0 -173.323 0.104 0.338 2.772 2.145
N1 C5 #8 C6 #9 O6 10 1 3 7 0 -54.273 2.142 0.338 2.772 2.145
N1 C5 #8 C6 #9 N7 10 1 3 62 0 123.673 0.574 0.000 0.400 0.300
N1 C5 #8 O9 #14 C8 10 1 6 3 0 -126.425 0.194 0.000 0.000 0.200
C1 N1 #1 C2 #3 O2 1 10 3 7 0 -11.479 -0.201 -0.319 6.294 -0.147
C1 N1 #1 C2 #3 N3 1 10 3 10 0 169.336 0.205 0.000 6.000 0.000
C1 N1 #1 C5 #8 C4 1 10 1 3 0 -169.807 0.021 0.000 0.000 0.300
C1 N1 #1 C5 #8 C6 1 10 1 3 0 -49.245 0.023 0.000 0.000 0.300
C1 N1 #1 C5 #8 O9 1 10 1 6 0 66.957 0.010 0.000 0.000 0.300
C2 N1 #1 C1 #2 H11 3 10 1 5 0 29.480 -1.622 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H12 3 10 1 5 0 149.646 0.215 -2.099 1.363 0.021
C2 N1 #1 C1 #2 H13 3 10 1 5 0 -89.472 0.314 -2.099 1.363 0.021
C2 N1 #1 C5 #8 C4 3 10 1 3 5 -9.405 0.000 0.000 0.000 0.000
C2 N1 #1 C5 #8 C6 3 10 1 3 0 111.157 0.206 3.100 -2.529 1.494
C2 N1 #1 C5 #8 O9 3 10 1 6 0 -132.641 0.894 0.000 0.000 1.000
C2 N3 #5 C4 #6 O4 3 10 3 7 0 178.380 -0.001 0.776 -0.585 -0.145
C2 N3 #5 C4 #6 C5 3 10 3 1 5 -1.360 0.003 0.000 6.000 0.000
O2 C2 #3 N1 #1 C5 7 3 10 1 0 -171.396 0.132 -0.319 6.294 -0.147
O2 C2 #3 N3 #5 C4 7 3 10 3 0 175.992 -0.003 0.776 -0.585 -0.145
O2 C2 #3 N3 #5 H3 7 3 10 28 0 -0.834 0.982 1.435 4.975 -0.454
N3 C2 #3 N1 #1 C5 10 3 10 1 5 9.418 0.161 0.000 6.000 0.000
N3 C4 #6 C5 #8 C6 10 3 1 3 0 -114.871 0.624 0.000 0.400 0.300
N3 C4 #6 C5 #8 O9 10 3 1 6 0 125.239 0.561 0.000 0.400 0.300
C4 C5 #8 C6 #9 O6 3 1 3 7 0 58.757 0.293 0.000 0.400 0.400
C4 C5 #8 C6 #9 N7 3 1 3 62 0 -123.297 0.577 0.000 0.400 0.300
C4 C5 #8 O9 #14 C8 3 1 6 3 0 120.551 0.200 0.000 0.000 0.200
O4 C4 #6 N3 #5 H3 7 3 10 28 0 -4.793 1.020 1.435 4.975 -0.454
O4 C4 #6 C5 #8 C6 7 3 1 3 0 65.408 0.339 0.000 0.400 0.400
O4 C4 #6 C5 #8 O9 7 3 1 6 0 -54.481 0.168 -0.395 0.730 -0.139
C5 N1 #1 C1 #2 H11 1 10 1 5 0 -172.661 0.028 0.000 0.000 0.779
C5 N1 #1 C1 #2 H12 1 10 1 5 0 -52.495 0.030 0.000 0.000 0.779
C5 N1 #1 C1 #2 H13 1 10 1 5 0 68.387 0.037 0.000 0.000 0.779
C5 C4 #6 N3 #5 H3 1 3 10 28 0 175.466 0.055 -0.294 5.805 1.342
C5 C6 #9 N7 #11 C8 1 3 62 3 5 -1.685 0.003 0.000 3.600 0.000
C5 O9 #14 C8 #12 N7 1 6 3 62 5 3.486 0.013 0.000 3.600 0.000
C5 O9 #14 C8 #12 O8 1 6 3 7 0 -177.670 0.009 0.682 7.184 -0.935
C6 C5 #8 O9 #14 C8 3 1 6 3 5 -4.102 0.394 0.000 -0.200 0.400
C6 N7 #11 C8 #12 O8 3 62 3 7 0 -179.807 0.000 0.000 3.600 0.000
C6 N7 #11 C8 #12 O9 3 62 3 6 0 -1.043 0.001 0.000 3.600 0.000
O6 C6 #9 C5 #8 O9 7 3 1 6 0 -174.279 0.003 -0.395 0.730 -0.139
O6 C6 #9 N7 #11 C8 7 3 62 3 0 176.189 0.016 0.000 3.600 0.000
N7 C6 #9 C5 #8 O9 62 3 1 6 5 3.668 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.7736
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-72.019 3.171 17.692 -14.521 -74.192 -0.998
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 C1 #2 2.930 0.573 1.229 -0.656 -14.297 3.747 0.067
N3 #5 C1 #2 3.600 -0.041 0.200 -0.241 -10.035 3.914 0.070
C4 #6 C1 #2 3.692 -0.050 0.164 -0.215 11.366 3.961 0.068
C4 #6 O2 #4 3.409 -0.020 0.236 -0.256 -23.355 3.776 0.066
O4 #7 N1 #1 3.499 -0.058 0.150 -0.207 26.406 3.717 0.070
O4 #7 C2 #3 3.406 -0.019 0.238 -0.257 -28.347 3.776 0.066
C5 #8 O2 #4 3.516 -0.053 0.148 -0.202 -27.950 3.747 0.067
C6 #9 C1 #2 3.028 0.816 1.589 -0.773 7.018 3.961 0.068
C6 #9 C2 #3 3.373 0.119 0.520 -0.401 14.511 3.984 0.068
C6 #9 N3 #5 3.408 0.057 0.414 -0.357 -10.200 3.938 0.070
C6 #9 O4 #7 3.181 0.132 0.533 -0.401 -12.699 3.776 0.066
O6 #10 N1 #1 3.001 0.352 0.912 -0.560 30.714 3.717 0.070
O6 #10 C1 #2 3.428 -0.035 0.203 -0.238 -16.334 3.747 0.067
O6 #10 C2 #3 3.580 -0.057 0.129 -0.186 -35.979 3.776 0.066
O6 #10 N3 #5 3.643 -0.069 0.090 -0.159 25.116 3.717 0.070
O6 #10 C4 #6 3.065 0.300 0.809 -0.509 -25.931 3.776 0.066
O6 #10 O4 #7 3.683 -0.069 0.038 -0.108 28.901 3.493 0.076
N7 #11 N1 #1 3.391 0.148 0.584 -0.436 26.758 4.032 0.071
N7 #11 C1 #2 3.693 -0.032 0.221 -0.253 -14.911 4.053 0.069
N7 #11 C2 #3 4.485 -0.054 0.020 -0.074 -28.293 4.073 0.069
N7 #11 N3 #5 4.510 -0.051 0.016 -0.068 19.981 4.032 0.071
N7 #11 C4 #6 3.450 0.120 0.529 -0.409 -22.674 4.073 0.069
N7 #11 O4 #7 3.858 -0.064 0.071 -0.135 27.121 3.889 0.064
C8 #12 N1 #1 3.308 0.152 0.585 -0.433 -24.486 3.938 0.070
C8 #12 C1 #2 3.682 -0.048 0.170 -0.218 13.350 3.961 0.068
C8 #12 C2 #3 4.477 -0.048 0.015 -0.063 25.308 3.984 0.068
C8 #12 N3 #5 4.497 -0.046 0.012 -0.058 -17.893 3.938 0.070
C8 #12 C4 #6 3.399 0.094 0.474 -0.381 20.542 3.984 0.068
C8 #12 O4 #7 3.792 -0.066 0.062 -0.128 -24.633 3.776 0.066
C8 #12 O6 #10 3.343 0.008 0.298 -0.291 -20.922 3.776 0.066
O8 #13 C5 #8 3.376 -0.018 0.245 -0.263 -29.097 3.747 0.067
O8 #13 C6 #9 3.335 0.011 0.306 -0.295 -12.118 3.776 0.066
O9 #14 C1 #2 3.041 0.351 0.900 -0.549 -10.398 3.771 0.068
O9 #14 C2 #3 3.401 -0.010 0.267 -0.276 -21.415 3.799 0.067
O9 #14 N3 #5 3.433 -0.040 0.210 -0.250 15.067 3.742 0.071
O9 #14 O4 #7 3.111 0.015 0.359 -0.344 19.310 3.526 0.076
O9 #14 O6 #10 3.463 -0.076 0.096 -0.171 17.374 3.526 0.076
H11 #15 C2 #3 2.642 0.629 1.059 -0.430 0.000 3.633 0.027
H11 #15 O2 #4 2.617 0.225 0.538 -0.313 0.000 3.280 0.036
H11 #15 C5 #8 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028
H12 #16 C2 #3 3.321 -0.014 0.084 -0.099 0.000 3.633 0.027
H12 #16 C5 #8 2.770 0.306 0.612 -0.306 0.000 3.599 0.028
H12 #16 C6 #9 3.251 -0.004 0.110 -0.113 0.000 3.633 0.027
H12 #16 N7 #11 3.520 -0.020 0.060 -0.080 0.000 3.763 0.026
H12 #16 C8 #12 3.245 -0.003 0.112 -0.115 0.000 3.633 0.027
H12 #16 O9 #14 2.750 0.110 0.353 -0.242 0.000 3.325 0.035
H13 #17 C2 #3 2.994 0.093 0.286 -0.193 0.000 3.633 0.027
H13 #17 O2 #4 3.386 -0.035 0.024 -0.059 0.000 3.280 0.036
H13 #17 C5 #8 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H13 #17 C6 #9 2.820 0.265 0.549 -0.284 0.000 3.633 0.027
H13 #17 O6 #10 2.890 0.009 0.173 -0.165 0.000 3.280 0.036
H13 #17 N7 #11 3.537 -0.021 0.057 -0.078 0.000 3.763 0.026
H13 #17 C8 #12 3.899 -0.024 0.011 -0.035 0.000 3.633 0.027
H13 #17 O9 #14 3.573 -0.030 0.014 -0.044 0.000 3.325 0.035
H3 #18 C5 #8 3.323 -0.033 0.028 -0.060 19.181 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ 981051410
New Structure Name/Conformational Index: DEMBIG
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 5
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 N=N N2 #2 N=N N3 #3 NC=O C4 #4 CONN
N5 #5 NPYL C6 #6 C5A N7 #7 N5B C8 #8 C5B
C810 #9 C5A C31 #10 CR C32 #11 CR CL1 #12 CL
O4 #13 O=CN C81 #14 C=ON N82 #15 NC=O O82 #16 O=CN
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HNCO H7 #23 HNCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 3
N5 #5 39 C6 #6 63 N7 #7 66 C8 #8 64
C810 #9 63 C31 #10 1 C32 #11 1 CL1 #12 12
O4 #13 7 C81 #14 3 N82 #15 10 O82 #16 7
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 28 H7 #23 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000
N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
C810 #9 0.000 C31 #10 0.000 C32 #11 0.000 CL1 #12 0.000
O4 #13 0.000 C81 #14 0.000 N82 #15 0.000 O82 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.126 N2 #2 -0.062 N3 #3 -0.298 C4 #4 0.639
N5 #5 0.294 C6 #6 0.037 N7 #7 -0.565 C8 #8 0.141
C810 #9 -0.026 C31 #10 0.300 C32 #11 0.290 CL1 #12 -0.290
O4 #13 -0.570 C81 #14 0.716 N82 #15 -0.800 O82 #16 -0.570
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.150 H6 #22 0.370 H7 #23 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.79652
Bond Stretching 1.34718
Angle Bending 12.62999
Out-of-Plane Bending -0.02063
Stretch-Bend 0.96415
Bond Torsion
Rotatable Bonds -1.50981
Ring Bonds -0.45700
Total Torsion -1.96681
Nonbonded
vdW Repulsion 41.44526
vdW Attraction -23.72494
Net vdW 17.72032
Electrostatic -6.87767
RMS gradient = 3.57E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 9 9 0 1.252 1.243 0.009 0.045 7.256
N1 #1 C810 #9 9 63 1 1.350 1.345 0.005 0.013 6.824
N2 #2 N3 #3 9 10 0 1.377 1.347 0.030 0.266 4.480
N3 #3 C4 #4 10 3 0 1.383 1.369 0.014 0.082 5.829
N3 #3 C31 #10 10 1 0 1.458 1.436 0.022 0.157 4.664
C4 #4 N5 #5 3 39 1 1.379 1.375 0.004 0.007 5.978
C4 #4 O4 #13 3 7 0 1.222 1.222 0.000 0.000 12.950
N5 #5 C6 #6 39 63 0 1.366 1.364 0.002 0.002 6.301
N5 #5 C810 #9 39 63 0 1.366 1.364 0.002 0.002 6.301
C6 #6 N7 #7 63 66 0 1.313 1.313 0.000 0.000 8.326
C6 #6 H5 #21 63 5 0 1.083 1.080 0.003 0.004 5.531
N7 #7 C8 #8 66 64 0 1.390 1.369 0.021 0.136 4.456
C8 #8 C810 #9 64 63 0 1.387 1.377 0.010 0.051 7.118
C8 #8 C81 #14 64 3 1 1.464 1.431 0.033 0.395 5.288
C31 #10 C32 #11 1 1 0 1.527 1.508 0.019 0.112 4.258
C31 #10 H1 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #10 H2 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C32 #11 CL1 #12 1 12 0 1.782 1.773 0.009 0.016 2.974
C32 #11 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C32 #11 H4 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C81 #14 N82 #15 3 10 0 1.369 1.369 0.000 0.000 5.829
C81 #14 O82 #16 3 7 0 1.227 1.222 0.005 0.025 12.950
N82 #15 H6 #22 10 28 0 1.010 1.015 -0.005 0.011 6.663
N82 #15 H7 #23 10 28 0 1.010 1.015 -0.005 0.012 6.663
TOTAL BOND STRAIN ENERGY = 1.3472
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C810 9 9 63 1 120.695 112.325 8.370 1.909 1.320
N1 N2 #2 N3 9 9 10 0 120.232 109.154 11.078 3.768 1.518
N2 N3 #3 C4 9 10 3 0 124.786 116.443 8.343 1.687 1.174
N2 N3 #3 C31 9 10 1 0 115.994 117.005 -1.011 0.026 1.132
C4 N3 #3 C31 3 10 1 0 119.201 119.600 -0.399 0.003 0.821
N3 C4 #4 N5 10 3 39 1 111.052 104.419 6.633 1.319 1.434
N3 C4 #4 O4 10 3 7 0 128.448 127.152 1.296 0.033 0.907
N5 C4 #4 O4 39 3 7 1 120.499 116.727 3.772 0.411 1.352
C4 N5 #5 C6 3 39 63 1 128.632 127.045 1.587 0.049 0.900
C4 N5 #5 C810 3 39 63 1 123.529 127.045 -3.516 0.250 0.900
C6 N5 #5 C810 63 39 63 0 107.840 109.599 -1.759 0.079 1.152
N5 C6 #6 N7 39 63 66 0 111.484 110.865 0.619 0.008 1.012
N5 C6 #6 H5 39 63 5 0 122.497 121.127 1.370 0.025 0.617
N7 C6 #6 H5 66 63 5 0 126.019 125.134 0.885 0.011 0.643
C6 N7 #7 C8 63 66 64 0 105.735 103.779 1.956 0.100 1.206
N7 C8 #8 C810 66 64 63 0 109.432 111.621 -2.189 0.111 1.038
N7 C8 #8 C81 66 64 3 1 122.699 121.821 0.878 0.016 0.949
C810 C8 #8 C81 63 64 3 1 127.869 124.890 2.979 0.158 0.828
N1 C810 #9 N5 9 63 39 1 119.702 121.741 -2.039 0.099 1.068
N1 C810 #9 C8 9 63 64 1 134.788 134.237 0.551 0.005 0.804
N5 C810 #9 C8 39 63 64 0 105.510 107.255 -1.745 0.055 0.813
N3 C31 #10 C32 10 1 1 0 113.496 109.960 3.536 0.281 1.050
N3 C31 #10 H1 10 1 5 0 107.460 107.646 -0.186 0.001 0.740
N3 C31 #10 H2 10 1 5 0 109.151 107.646 1.505 0.036 0.740
C32 C31 #10 H1 1 1 5 0 108.525 110.549 -2.024 0.058 0.636
C32 C31 #10 H2 1 1 5 0 110.839 110.549 0.290 0.001 0.636
H1 C31 #10 H2 5 1 5 0 107.117 108.836 -1.719 0.034 0.516
C31 C32 #11 CL1 1 1 12 0 111.644 108.679 2.965 0.199 1.056
C31 C32 #11 H3 1 1 5 0 110.097 110.549 -0.452 0.003 0.636
C31 C32 #11 H4 1 1 5 0 111.874 110.549 1.325 0.024 0.636
CL1 C32 #11 H3 12 1 5 0 107.209 108.162 -0.953 0.014 0.698
CL1 C32 #11 H4 12 1 5 0 107.480 108.162 -0.682 0.007 0.698
H3 C32 #11 H4 5 1 5 0 108.353 108.836 -0.483 0.003 0.516
C8 C81 #14 N82 64 3 10 1 116.533 113.233 3.300 0.256 1.098
C8 C81 #14 O82 64 3 7 1 123.973 124.133 -0.160 0.001 1.071
N82 C81 #14 O82 10 3 7 0 119.494 127.152 -7.658 1.229 0.907
C81 N82 #15 H6 3 10 28 0 117.203 120.277 -3.074 0.122 0.575
C81 N82 #15 H7 3 10 28 0 123.269 120.277 2.992 0.110 0.575
H6 N82 #15 H7 28 10 28 0 119.379 115.630 3.749 0.131 0.435
TOTAL ANGLE STRAIN ENERGY = 12.6300
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C810 9 9 63 2 120.695 8.370 0.009 0.059 0.300
C810 N1 #1 N2 63 9 9 2 120.695 8.370 0.005 0.033 0.300
N1 N2 #2 N3 9 9 10 0 120.232 11.078 0.009 0.078 0.300
N3 N2 #2 N1 10 9 9 0 120.232 11.078 0.030 0.247 0.300
N2 N3 #3 C4 9 10 3 0 124.786 8.343 0.030 0.186 0.300
C4 N3 #3 N2 3 10 9 0 124.786 8.343 0.014 0.089 0.300
N2 N3 #3 C31 9 10 1 0 115.994 -1.011 0.030 -0.023 0.300
C31 N3 #3 N2 1 10 9 0 115.994 -1.011 0.022 -0.017 0.300
C4 N3 #3 C31 3 10 1 0 119.201 -0.399 0.014 -0.005 0.340
C31 N3 #3 C4 1 10 3 0 119.201 -0.399 0.022 0.000 -0.021
N3 C4 #4 N5 10 3 39 2 111.052 6.633 0.014 0.071 0.300
N5 C4 #4 N3 39 3 10 2 111.052 6.633 0.004 0.020 0.300
N3 C4 #4 O4 10 3 7 0 128.448 1.296 0.014 0.016 0.353
O4 C4 #4 N3 7 3 10 0 128.448 1.296 0.000 0.001 0.771
N5 C4 #4 O4 39 3 7 2 120.499 3.772 0.004 0.012 0.300
O4 C4 #4 N5 7 3 39 2 120.499 3.772 0.000 0.001 0.300
C4 N5 #5 C6 3 39 63 1 128.632 1.587 0.004 0.005 0.300
C6 N5 #5 C4 63 39 3 1 128.632 1.587 0.002 0.003 0.300
C4 N5 #5 C810 3 39 63 1 123.529 -3.516 0.004 -0.011 0.300
C810 N5 #5 C4 63 39 3 1 123.529 -3.516 0.002 -0.005 0.300
C6 N5 #5 C810 63 39 63 0 107.840 -1.759 0.002 -0.004 0.469
C810 N5 #5 C6 63 39 63 0 107.840 -1.759 0.002 -0.004 0.469
N5 C6 #6 N7 39 63 66 0 111.484 0.619 0.002 0.001 0.436
N7 C6 #6 N5 66 63 39 0 111.484 0.619 0.000 0.000 0.525
N5 C6 #6 H5 39 63 5 0 122.497 1.370 0.002 0.005 0.654
H5 C6 #6 N5 5 63 39 0 122.497 1.370 0.003 0.000 0.009
N7 C6 #6 H5 66 63 5 0 126.019 0.885 0.000 0.000 0.464
H5 C6 #6 N7 5 63 66 0 126.019 0.885 0.003 0.001 0.110
C6 N7 #7 C8 63 66 64 0 105.735 1.956 0.000 0.000 0.213
C8 N7 #7 C6 64 66 63 0 105.735 1.956 0.021 -0.018 -0.173
N7 C8 #8 C810 66 64 63 0 109.432 -2.189 0.021 -0.009 0.078
C810 C8 #8 N7 63 64 66 0 109.432 -2.189 0.010 -0.009 0.171
N7 C8 #8 C81 66 64 3 1 122.699 0.878 0.021 0.014 0.300
C81 C8 #8 N7 3 64 66 1 122.699 0.878 0.033 0.022 0.300
C810 C8 #8 C81 63 64 3 1 127.869 2.979 0.010 0.023 0.300
C81 C8 #8 C810 3 64 63 1 127.869 2.979 0.033 0.075 0.300
N1 C810 #9 N5 9 63 39 1 119.702 -2.039 0.005 -0.008 0.300
N5 C810 #9 N1 39 63 9 1 119.702 -2.039 0.002 -0.003 0.300
N1 C810 #9 C8 9 63 64 1 134.788 0.551 0.005 0.002 0.300
C8 C810 #9 N1 64 63 9 1 134.788 0.551 0.010 0.004 0.300
N5 C810 #9 C8 39 63 64 0 105.510 -1.745 0.002 -0.004 0.422
C8 C810 #9 N5 64 63 39 0 105.510 -1.745 0.010 -0.018 0.409
N3 C31 #10 C32 10 1 1 0 113.496 3.536 0.022 0.066 0.338
C32 C31 #10 N3 1 1 10 0 113.496 3.536 0.019 0.032 0.187
N3 C31 #10 H1 10 1 5 0 107.460 -0.186 0.022 -0.003 0.261
H1 C31 #10 N3 5 1 10 0 107.460 -0.186 0.004 0.000 0.043
N3 C31 #10 H2 10 1 5 0 109.151 1.505 0.022 0.022 0.261
H2 C31 #10 N3 5 1 10 0 109.151 1.505 0.004 0.001 0.043
C32 C31 #10 H1 1 1 5 0 108.525 -2.024 0.019 -0.022 0.227
H1 C31 #10 C32 5 1 1 0 108.525 -2.024 0.004 -0.001 0.070
C32 C31 #10 H2 1 1 5 0 110.839 0.290 0.019 0.003 0.227
H2 C31 #10 C32 5 1 1 0 110.839 0.290 0.004 0.000 0.070
H1 C31 #10 H2 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
H2 C31 #10 H1 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115
C31 C32 #11 CL1 1 1 12 0 111.644 2.965 0.019 0.026 0.176
CL1 C32 #11 C31 12 1 1 0 111.644 2.965 0.009 0.025 0.386
C31 C32 #11 H3 1 1 5 0 110.097 -0.452 0.019 -0.005 0.227
H3 C32 #11 C31 5 1 1 0 110.097 -0.452 0.001 0.000 0.070
C31 C32 #11 H4 1 1 5 0 111.874 1.325 0.019 0.015 0.227
H4 C32 #11 C31 5 1 1 0 111.874 1.325 0.001 0.000 0.070
CL1 C32 #11 H3 12 1 5 0 107.209 -0.953 0.009 -0.008 0.380
H3 C32 #11 CL1 5 1 12 0 107.209 -0.953 0.001 0.000 -0.018
CL1 C32 #11 H4 12 1 5 0 107.480 -0.682 0.009 -0.006 0.380
H4 C32 #11 CL1 5 1 12 0 107.480 -0.682 0.001 0.000 -0.018
H3 C32 #11 H4 5 1 5 0 108.353 -0.483 0.001 0.000 0.115
H4 C32 #11 H3 5 1 5 0 108.353 -0.483 0.001 0.000 0.115
C8 C81 #14 N82 64 3 10 2 116.533 3.300 0.033 0.083 0.300
N82 C81 #14 C8 10 3 64 2 116.533 3.300 0.000 0.000 0.300
C8 C81 #14 O82 64 3 7 2 123.973 -0.160 0.033 -0.004 0.300
O82 C81 #14 C8 7 3 64 2 123.973 -0.160 0.005 -0.001 0.300
N82 C81 #14 O82 10 3 7 0 119.494 -7.658 0.000 -0.001 0.353
O82 C81 #14 N82 7 3 10 0 119.494 -7.658 0.005 -0.078 0.771
C81 N82 #15 H6 3 10 28 0 117.203 -3.074 0.000 0.000 0.137
H6 N82 #15 C81 28 10 3 0 117.203 -3.074 -0.005 0.002 0.066
C81 N82 #15 H7 3 10 28 0 123.269 2.992 0.000 0.000 0.137
H7 N82 #15 C81 28 10 3 0 123.269 2.992 -0.005 -0.002 0.066
H6 N82 #15 H7 28 10 28 0 119.379 3.749 -0.005 -0.004 0.081
H7 N82 #15 H6 28 10 28 0 119.379 3.749 -0.005 -0.004 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9641
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N3 C4 C31 #10 9 10 3 1 -1.431 -0.001 -0.020
N2 N3 C31 C4 #4 9 10 1 3 1.307 -0.001 -0.020
C4 N3 C31 N2 #2 3 10 1 9 -1.346 -0.001 -0.020
N3 C4 N5 O4 #13 10 3 39 7 -0.094 0.000 0.113
N3 C4 O4 N5 #5 10 3 7 39 0.113 0.000 0.113
N5 C4 O4 N3 #3 39 3 7 10 -0.102 0.000 0.113
C4 N5 C6 C810 #9 3 39 63 63 0.000 0.000 0.020
C4 N5 C810 C6 #6 3 39 63 63 0.000 0.000 0.020
C6 N5 C810 C4 #4 63 39 63 3 0.000 0.000 0.020
N5 C6 N7 H5 #21 39 63 66 5 0.000 0.000 0.068
N5 C6 H5 N7 #7 39 63 5 66 0.000 0.000 0.068
N7 C6 H5 N5 #5 66 63 5 39 0.000 0.000 0.068
N7 C8 C810 C81 #14 66 64 63 3 0.000 0.000 0.040
N7 C8 C81 C810 #9 66 64 3 63 0.000 0.000 0.040
C810 C8 C81 N7 #7 63 64 3 66 0.000 0.000 0.040
N1 C810 N5 C8 #8 9 63 39 64 0.000 0.000 0.050
N1 C810 C8 N5 #5 9 63 64 39 0.000 0.000 0.050
N5 C810 C8 N1 #1 39 63 64 9 0.000 0.000 0.050
C8 C81 N82 O82 #16 64 3 10 7 -0.117 0.000 0.116
C8 C81 O82 N82 #15 64 3 7 10 0.126 0.000 0.116
N82 C81 O82 C8 #8 10 3 7 64 -0.120 0.000 0.116
C81 N82 H6 H7 #23 3 10 28 28 3.731 -0.006 -0.019
C81 N82 H7 H6 #22 3 10 28 28 -3.969 -0.007 -0.019
H6 N82 H7 C81 #14 28 10 28 3 3.808 -0.006 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0206
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 N3 #3 C4 9 9 10 3 0 0.770 0.001 0.000 6.000 0.000
N1 N2 #2 N3 #3 C31 9 9 10 1 0 179.178 0.001 0.000 6.000 0.000
N1 C810 #9 N5 #5 C4 9 63 39 3 0 0.043 0.000 0.000 4.000 0.000
N1 C810 #9 N5 #5 C6 9 63 39 63 0 -179.950 0.000 0.000 4.000 0.000
N1 C810 #9 C8 #8 N7 9 63 64 66 0 -179.955 0.000 0.000 7.000 0.000
N1 C810 #9 C8 #8 C81 9 63 64 3 0 0.011 0.000 0.000 7.000 0.000
N2 N1 #1 C810 #9 N5 9 9 63 39 1 -0.044 0.000 0.000 1.800 0.000
N2 N1 #1 C810 #9 C8 9 9 63 64 1 -179.979 0.000 0.000 1.800 0.000
N2 N3 #3 C4 #4 N5 9 10 3 39 2 -0.711 0.001 0.000 6.000 0.000
N2 N3 #3 C4 #4 O4 9 10 3 7 0 179.168 0.001 0.000 6.000 0.000
N2 N3 #3 C31 #10 C32 9 10 1 1 0 -104.638 0.254 0.000 0.000 0.300
N2 N3 #3 C31 #10 H1 9 10 1 5 0 135.368 0.254 0.000 0.000 0.300
N2 N3 #3 C31 #10 H2 9 10 1 5 0 19.529 0.228 0.000 0.000 0.300
N3 N2 #2 N1 #1 C810 10 9 9 63 0 -0.335 0.000 0.000 12.000 0.000
N3 C4 #4 N5 #5 C6 10 3 39 63 1 -179.698 0.000 0.000 5.500 0.000
N3 C4 #4 N5 #5 C810 10 3 39 63 1 0.310 0.000 0.000 5.500 0.000
N3 C31 #10 C32 #11 CL1 10 1 1 12 0 66.029 0.007 0.000 0.000 0.300
N3 C31 #10 C32 #11 H3 10 1 1 5 0 -175.015 0.007 0.000 0.000 0.427
N3 C31 #10 C32 #11 H4 10 1 1 5 0 -54.472 0.009 0.000 0.000 0.427
C4 N3 #3 C31 #10 C32 3 10 1 1 0 73.865 0.104 -1.027 0.694 0.948
C4 N3 #3 C31 #10 H1 3 10 1 5 0 -46.129 -1.066 -2.099 1.363 0.021
C4 N3 #3 C31 #10 H2 3 10 1 5 0 -161.968 0.083 -2.099 1.363 0.021
C4 N5 #5 C6 #6 N7 3 39 63 66 0 179.893 0.000 0.000 4.000 0.000
C4 N5 #5 C6 #6 H5 3 39 63 5 0 -0.056 0.000 0.000 4.000 0.000
C4 N5 #5 C810 #9 C8 3 39 63 64 0 179.995 0.000 0.000 4.000 0.000
N5 C4 #4 N3 #3 C31 39 3 10 1 2 -179.072 0.002 0.000 6.000 0.000
N5 C6 #6 N7 #7 C8 39 63 66 64 0 0.175 0.000 0.000 7.000 0.000
N5 C810 #9 C8 #8 N7 39 63 64 66 0 0.104 0.000 0.000 7.000 0.000
N5 C810 #9 C8 #8 C81 39 63 64 3 0 -179.931 0.000 0.000 7.000 0.000
C6 N5 #5 C4 #4 O4 63 39 3 7 1 0.412 0.000 0.000 5.500 0.000
C6 N5 #5 C810 #9 C8 63 39 63 64 0 0.002 0.000 0.000 4.000 0.000
C6 N7 #7 C8 #8 C810 63 66 64 63 0 -0.172 0.000 0.000 7.000 0.000
C6 N7 #7 C8 #8 C81 63 66 64 3 0 179.861 0.000 0.000 7.000 0.000
N7 C6 #6 N5 #5 C810 66 63 39 63 0 -0.115 0.000 0.000 4.000 0.000
N7 C8 #8 C81 #14 N82 66 64 3 10 1 -178.657 0.001 0.000 2.500 0.000
N7 C8 #8 C81 #14 O82 66 64 3 7 1 1.202 0.001 0.000 2.500 0.000
C8 N7 #7 C6 #6 H5 64 66 63 5 0 -179.879 0.000 0.000 7.000 0.000
C8 C81 #14 N82 #15 H6 64 3 10 28 2 178.140 0.006 0.000 6.000 0.000
C8 C81 #14 N82 #15 H7 64 3 10 28 2 2.604 0.012 0.000 6.000 0.000
C810 N5 #5 C4 #4 O4 63 39 3 7 1 -179.580 0.000 0.000 5.500 0.000
C810 N5 #5 C6 #6 H5 63 39 63 5 0 179.937 0.000 0.000 4.000 0.000
C810 C8 #8 C81 #14 N82 63 64 3 10 1 1.382 0.001 0.000 2.500 0.000
C810 C8 #8 C81 #14 O82 63 64 3 7 1 -178.759 0.001 0.000 2.500 0.000
C31 N3 #3 C4 #4 O4 1 10 3 7 0 0.808 -0.465 -0.319 6.294 -0.147
CL1 C32 #11 C31 #10 H1 12 1 1 5 0 -174.583 0.004 0.678 -0.602 0.398
CL1 C32 #11 C31 #10 H2 12 1 1 5 0 -57.217 0.099 0.678 -0.602 0.398
O82 C81 #14 N82 #15 H6 7 3 10 28 0 -1.725 0.986 1.435 4.975 -0.454
O82 C81 #14 N82 #15 H7 7 3 10 28 0 -177.262 0.010 1.435 4.975 -0.454
H1 C31 #10 C32 #11 H3 5 1 1 5 0 -55.628 -0.718 0.284 -1.386 0.314
H1 C31 #10 C32 #11 H4 5 1 1 5 0 64.916 -0.930 0.284 -1.386 0.314
H2 C31 #10 C32 #11 H3 5 1 1 5 0 61.739 -0.865 0.284 -1.386 0.314
H2 C31 #10 C32 #11 H4 5 1 1 5 0 -177.718 -0.001 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.9668
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.333 17.720 41.445 -23.725 -6.878 -1.510
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.797 1.819 2.987 -1.168 -7.044 3.892 0.069
N5 #5 N2 #2 2.669 3.139 4.766 -1.627 -1.671 3.892 0.071
C6 #6 N1 #1 3.484 0.048 0.382 -0.334 -0.324 4.015 0.066
C6 #6 N2 #2 4.007 -0.066 0.068 -0.134 -0.185 4.015 0.066
C6 #6 N3 #3 3.607 0.000 0.291 -0.291 -0.741 4.055 0.068
N7 #7 N1 #1 3.605 -0.069 0.103 -0.172 4.854 3.709 0.071
N7 #7 C4 #4 3.553 -0.048 0.168 -0.215 -24.972 3.823 0.067
C8 #8 N2 #2 3.613 -0.016 0.248 -0.264 -0.595 4.015 0.066
C8 #8 N3 #3 3.992 -0.068 0.083 -0.150 -3.458 4.055 0.068
C8 #8 C4 #4 3.525 0.068 0.423 -0.355 6.286 4.095 0.067
C810 #9 N3 #3 2.635 5.043 7.221 -2.178 0.708 4.055 0.068
C31 #10 N1 #1 3.568 -0.044 0.191 -0.234 -2.603 3.867 0.069
C31 #10 N5 #5 3.641 -0.041 0.201 -0.242 5.957 3.961 0.070
C31 #10 C810 #9 4.090 -0.066 0.064 -0.130 -0.616 4.075 0.067
C32 #11 N1 #1 4.471 -0.043 0.010 -0.053 -2.684 3.867 0.069
C32 #11 N2 #2 3.391 0.026 0.352 -0.326 -1.301 3.867 0.069
C32 #11 C4 #4 3.162 0.418 1.003 -0.585 14.369 3.961 0.068
C32 #11 N5 #5 4.360 -0.054 0.020 -0.074 6.424 3.961 0.070
CL1 #12 N1 #1 4.413 -0.100 0.033 -0.133 2.719 3.952 0.137
CL1 #12 N2 #2 3.484 0.031 0.654 -0.624 1.689 3.952 0.137
CL1 #12 N3 #3 3.222 0.719 1.846 -1.127 6.580 3.995 0.139
CL1 #12 C4 #4 4.073 -0.136 0.122 -0.258 -14.924 4.038 0.136
CL1 #12 N5 #5 4.910 -0.067 0.011 -0.078 -5.712 4.038 0.141
O4 #13 N1 #1 4.018 -0.056 0.021 -0.077 5.862 3.655 0.072
O4 #13 N2 #2 3.597 -0.071 0.088 -0.159 2.414 3.655 0.072
O4 #13 C6 #6 2.852 1.368 2.313 -0.945 -1.785 3.916 0.061
O4 #13 N7 #7 4.124 -0.045 0.011 -0.056 25.634 3.559 0.074
O4 #13 C8 #8 4.438 -0.042 0.012 -0.053 -5.955 3.916 0.061
O4 #13 C810 #9 3.520 -0.014 0.230 -0.244 1.018 3.916 0.061
O4 #13 C31 #10 2.872 0.770 1.515 -0.746 -14.580 3.747 0.067
O4 #13 C32 #11 3.291 0.022 0.332 -0.310 -16.430 3.747 0.067
O4 #13 CL1 #12 4.531 -0.072 0.015 -0.087 11.984 3.845 0.128
C81 #14 N1 #1 3.243 0.182 0.634 -0.451 -6.823 3.892 0.069
C81 #14 N2 #2 4.480 -0.044 0.011 -0.055 -3.254 3.892 0.069
C81 #14 N5 #5 3.625 -0.031 0.228 -0.259 14.275 3.984 0.070
C81 #14 C6 #6 3.559 0.044 0.377 -0.333 1.803 4.095 0.067
N82 #15 N1 #1 3.009 0.603 1.304 -0.701 10.943 3.841 0.072
N82 #15 N2 #2 4.234 -0.056 0.020 -0.076 3.845 3.841 0.072
N82 #15 N5 #5 4.241 -0.061 0.028 -0.089 -18.215 3.938 0.072
N82 #15 C6 #6 4.552 -0.049 0.015 -0.064 -2.107 4.055 0.068
N82 #15 N7 #7 3.705 -0.070 0.087 -0.157 29.997 3.767 0.070
N82 #15 C810 #9 2.930 1.676 2.785 -1.109 1.711 4.055 0.068
O82 #16 C6 #6 4.164 -0.054 0.028 -0.081 -1.640 3.916 0.061
O82 #16 N7 #7 2.905 0.303 0.853 -0.551 27.156 3.559 0.074
O82 #16 C810 #9 3.671 -0.048 0.138 -0.186 0.977 3.916 0.061
H1 #17 N2 #2 3.191 -0.016 0.095 -0.112 0.000 3.489 0.031
H1 #17 C4 #4 2.620 0.696 1.150 -0.455 0.000 3.633 0.027
H1 #17 N5 #5 3.915 -0.024 0.011 -0.035 0.000 3.633 0.028
H1 #17 CL1 #12 3.697 -0.053 0.055 -0.108 0.000 3.713 0.053
H1 #17 O4 #13 2.672 0.155 0.429 -0.274 0.000 3.280 0.036
H2 #18 N1 #1 3.705 -0.028 0.014 -0.042 0.000 3.489 0.031
H2 #18 N2 #2 2.460 1.019 1.615 -0.596 0.000 3.489 0.031
H2 #18 C4 #4 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027
H2 #18 CL1 #12 2.930 0.392 0.881 -0.488 0.000 3.713 0.053
H3 #19 N3 #3 3.428 -0.028 0.048 -0.076 0.000 3.563 0.030
H3 #19 H1 #17 2.450 0.072 0.222 -0.151 0.000 2.970 0.022
H3 #19 H2 #18 2.524 0.034 0.158 -0.124 0.000 2.970 0.022
H4 #20 N3 #3 2.752 0.309 0.626 -0.317 0.000 3.563 0.030
H4 #20 C4 #4 2.916 0.155 0.384 -0.229 0.000 3.633 0.027
H4 #20 O4 #13 2.742 0.089 0.321 -0.232 0.000 3.280 0.036
H4 #20 H1 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022
H4 #20 H2 #18 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022
H5 #21 C4 #4 2.814 0.274 0.561 -0.288 8.336 3.633 0.027
H5 #21 C8 #8 3.212 0.043 0.188 -0.145 1.617 3.793 0.025
H5 #21 C810 #9 3.241 0.033 0.169 -0.137 -0.291 3.793 0.025
H5 #21 O4 #13 2.709 0.117 0.367 -0.251 -10.290 3.280 0.036
H6 #22 C8 #8 3.325 -0.031 0.042 -0.073 3.856 3.403 0.031
H6 #22 O82 #16 2.441 -0.019 0.019 -0.038 -21.083 2.443 0.019
H7 #23 N1 #1 2.275 0.001 0.077 -0.076 -6.660 2.561 0.018
H7 #23 C8 #8 2.620 0.341 0.683 -0.341 4.874 3.403 0.031
H7 #23 C810 #9 2.621 0.340 0.680 -0.341 -1.178 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K) 981051410
New Structure Name/Conformational Index: DEPKEO
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 8
SUBRING 1 has 4 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S10 #1 S C101 #2 CB N1 #3 NPYD C2 #4 CB
C3 #5 CB N4 #6 NPYD C41 #7 CB O5 #8 OC=C
C51 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB
N9 #13 NPYD C91 #14 CB H2 #15 HC H3 #16 HC
H6 #17 HC H7 #18 HC H8 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S10 #1 15 C101 #2 37 N1 #3 38 C2 #4 37
C3 #5 37 N4 #6 38 C41 #7 37 O5 #8 6
C51 #9 37 C6 #10 37 C7 #11 37 C8 #12 37
N9 #13 38 C91 #14 37 H2 #15 5 H3 #16 5
H6 #17 5 H7 #18 5 H8 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S10 #1 0.000 C101 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 N4 #6 0.000 C41 #7 0.000 O5 #8 0.000
C51 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
N9 #13 0.000 C91 #14 0.000 H2 #15 0.000 H3 #16 0.000
H6 #17 0.000 H7 #18 0.000 H8 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S10 #1 -0.203 C101 #2 0.411 N1 #3 -0.620 C2 #4 0.160
C3 #5 0.160 N4 #6 -0.620 C41 #7 0.393 O5 #8 -0.165
C51 #9 0.083 C6 #10 -0.150 C7 #11 -0.150 C8 #12 0.160
N9 #13 -0.620 C91 #14 0.411 H2 #15 0.150 H3 #16 0.150
H6 #17 0.150 H7 #18 0.150 H8 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 96.11091
Bond Stretching 1.87289
Angle Bending 11.13878
Out-of-Plane Bending 0.00000
Stretch-Bend 0.54140
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 51.72858
vdW Attraction -22.32004
Net vdW 29.40854
Electrostatic 53.14929
RMS gradient = 3.04E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S10 #1 C101 #2 15 37 0 1.762 1.765 -0.003 0.002 3.565
S10 #1 C91 #14 15 37 0 1.765 1.765 0.000 0.000 3.565
C101 #2 N1 #3 37 38 0 1.362 1.333 0.029 0.327 5.737
C101 #2 C41 #7 37 37 0 1.394 1.374 0.020 0.149 5.573
N1 #3 C2 #4 38 37 0 1.350 1.333 0.017 0.120 5.737
C2 #4 C3 #5 37 37 0 1.380 1.374 0.006 0.015 5.573
C2 #4 H2 #15 37 5 0 1.084 1.084 0.000 0.000 5.306
C3 #5 N4 #6 37 38 0 1.350 1.333 0.017 0.120 5.737
C3 #5 H3 #16 37 5 0 1.084 1.084 0.000 0.000 5.306
N4 #6 C41 #7 38 37 0 1.361 1.333 0.028 0.297 5.737
C41 #7 O5 #8 37 6 0 1.369 1.376 -0.007 0.022 5.614
O5 #8 C51 #9 6 37 0 1.367 1.376 -0.009 0.033 5.614
C51 #9 C6 #10 37 37 0 1.398 1.374 0.024 0.213 5.573
C51 #9 C91 #14 37 37 0 1.389 1.374 0.015 0.084 5.573
C6 #10 C7 #11 37 37 0 1.390 1.374 0.016 0.101 5.573
C6 #10 H6 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #11 C8 #12 37 37 0 1.381 1.374 0.007 0.022 5.573
C7 #11 H7 #18 37 5 0 1.084 1.084 0.000 0.000 5.306
C8 #12 N9 #13 37 38 0 1.350 1.333 0.017 0.113 5.737
C8 #12 H8 #19 37 5 0 1.087 1.084 0.003 0.002 5.306
N9 #13 C91 #14 38 37 0 1.358 1.333 0.025 0.248 5.737
TOTAL BOND STRAIN ENERGY = 1.8729
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C101 S10 #1 C91 37 15 37 0 100.391 98.802 1.589 0.071 1.295
S10 C101 #2 N1 15 37 38 0 115.182 119.421 -4.239 0.416 1.027
S10 C101 #2 C41 15 37 37 0 123.499 121.037 2.462 0.099 0.755
N1 C101 #2 C41 38 37 37 0 121.318 126.139 -4.821 0.314 0.596
C101 N1 #3 C2 37 38 37 0 116.370 115.406 0.964 0.022 1.085
N1 C2 #4 C3 38 37 37 0 122.163 126.139 -3.976 0.212 0.596
N1 C2 #4 H2 38 37 5 0 116.096 115.588 0.508 0.004 0.693
C3 C2 #4 H2 37 37 5 0 121.741 120.571 1.170 0.017 0.563
C2 C3 #5 N4 37 37 38 0 122.185 126.139 -3.954 0.210 0.596
C2 C3 #5 H3 37 37 5 0 121.683 120.571 1.112 0.015 0.563
N4 C3 #5 H3 38 37 5 0 116.132 115.588 0.544 0.004 0.693
C3 N4 #6 C41 37 38 37 0 116.177 115.406 0.771 0.014 1.085
C101 C41 #7 N4 37 37 38 0 121.787 126.139 -4.352 0.255 0.596
C101 C41 #7 O5 37 37 6 0 125.596 116.495 9.101 1.646 0.968
N4 C41 #7 O5 38 37 6 0 112.617 115.886 -3.269 0.317 1.324
C41 O5 #8 C51 37 6 37 0 121.090 108.967 12.123 4.312 1.462
O5 C51 #9 C6 6 37 37 0 114.977 116.495 -1.518 0.049 0.968
O5 C51 #9 C91 6 37 37 0 126.849 116.495 10.354 2.110 0.968
C6 C51 #9 C91 37 37 37 0 118.174 119.977 -1.803 0.048 0.669
C51 C6 #10 C7 37 37 37 0 119.987 119.977 0.010 0.000 0.669
C51 C6 #10 H6 37 37 5 0 120.075 120.571 -0.496 0.003 0.563
C7 C6 #10 H6 37 37 5 0 119.938 120.571 -0.633 0.005 0.563
C6 C7 #11 C8 37 37 37 0 117.922 119.977 -2.055 0.063 0.669
C6 C7 #11 H7 37 37 5 0 121.204 120.571 0.633 0.005 0.563
C8 C7 #11 H7 37 37 5 0 120.874 120.571 0.303 0.001 0.563
C7 C8 #12 N9 37 37 38 0 123.537 126.139 -2.602 0.090 0.596
C7 C8 #12 H8 37 37 5 0 121.211 120.571 0.640 0.005 0.563
N9 C8 #12 H8 38 37 5 0 115.252 115.588 -0.336 0.002 0.693
C8 N9 #13 C91 37 38 37 0 117.860 115.406 2.454 0.141 1.085
S10 C91 #14 C51 15 37 37 0 122.575 121.037 1.538 0.039 0.755
S10 C91 #14 N9 15 37 38 0 114.904 119.421 -4.517 0.474 1.027
C51 C91 #14 N9 37 37 38 0 122.521 126.139 -3.618 0.175 0.596
TOTAL ANGLE STRAIN ENERGY = 11.1388
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C101 S10 #1 C91 37 15 37 0 100.391 1.589 -0.003 -0.003 0.300
C91 S10 #1 C101 37 15 37 0 100.391 1.589 0.000 0.000 0.300
S10 C101 #2 N1 15 37 38 0 115.182 -4.239 -0.003 0.013 0.500
N1 C101 #2 S10 38 37 15 0 115.182 -4.239 0.029 -0.093 0.300
S10 C101 #2 C41 15 37 37 0 123.499 2.462 -0.003 -0.010 0.650
C41 C101 #2 S10 37 37 15 0 123.499 2.462 0.020 0.032 0.259
N1 C101 #2 C41 38 37 37 0 121.318 -4.821 0.029 0.164 -0.466
C41 C101 #2 N1 37 37 38 0 121.318 -4.821 0.020 0.101 -0.424
C101 N1 #3 C2 37 38 37 0 116.370 0.964 0.029 -0.024 -0.342
C2 N1 #3 C101 37 38 37 0 116.370 0.964 0.017 -0.014 -0.342
N1 C2 #4 C3 38 37 37 0 122.163 -3.976 0.017 0.081 -0.466
C3 C2 #4 N1 37 37 38 0 122.163 -3.976 0.006 0.026 -0.424
N1 C2 #4 H2 38 37 5 0 116.096 0.508 0.017 0.009 0.389
H2 C2 #4 N1 5 37 38 0 116.096 0.508 0.000 0.000 0.267
C3 C2 #4 H2 37 37 5 0 121.741 1.170 0.006 0.005 0.250
H2 C2 #4 C3 5 37 37 0 121.741 1.170 0.000 0.000 0.279
C2 C3 #5 N4 37 37 38 0 122.185 -3.954 0.006 0.026 -0.424
N4 C3 #5 C2 38 37 37 0 122.185 -3.954 0.017 0.080 -0.466
C2 C3 #5 H3 37 37 5 0 121.683 1.112 0.006 0.004 0.250
H3 C3 #5 C2 5 37 37 0 121.683 1.112 0.000 0.000 0.279
N4 C3 #5 H3 38 37 5 0 116.132 0.544 0.017 0.009 0.389
H3 C3 #5 N4 5 37 38 0 116.132 0.544 0.000 0.000 0.267
C3 N4 #6 C41 37 38 37 0 116.177 0.771 0.017 -0.012 -0.342
C41 N4 #6 C3 37 38 37 0 116.177 0.771 0.028 -0.018 -0.342
C101 C41 #7 N4 37 37 38 0 121.787 -4.352 0.020 0.091 -0.424
N4 C41 #7 C101 38 37 37 0 121.787 -4.352 0.028 0.140 -0.466
C101 C41 #7 O5 37 37 6 0 125.596 9.101 0.020 0.152 0.339
O5 C41 #7 C101 6 37 37 0 125.596 9.101 -0.007 -0.139 0.830
N4 C41 #7 O5 38 37 6 0 112.617 -3.269 0.028 -0.068 0.300
O5 C41 #7 N4 6 37 38 0 112.617 -3.269 -0.007 0.018 0.300
C41 O5 #8 C51 37 6 37 0 121.090 12.123 -0.007 -0.067 0.300
C51 O5 #8 C41 37 6 37 0 121.090 12.123 -0.009 -0.082 0.300
O5 C51 #9 C6 6 37 37 0 114.977 -1.518 -0.009 0.028 0.830
C6 C51 #9 O5 37 37 6 0 114.977 -1.518 0.024 -0.030 0.339
O5 C51 #9 C91 6 37 37 0 126.849 10.354 -0.009 -0.194 0.830
C91 C51 #9 O5 37 37 6 0 126.849 10.354 0.015 0.129 0.339
C6 C51 #9 C91 37 37 37 0 118.174 -1.803 0.024 0.044 -0.411
C91 C51 #9 C6 37 37 37 0 118.174 -1.803 0.015 0.027 -0.411
C51 C6 #10 C7 37 37 37 0 119.987 0.010 0.024 0.000 -0.411
C7 C6 #10 C51 37 37 37 0 119.987 0.010 0.016 0.000 -0.411
C51 C6 #10 H6 37 37 5 0 120.075 -0.496 0.024 -0.007 0.250
H6 C6 #10 C51 5 37 37 0 120.075 -0.496 0.003 -0.001 0.279
C7 C6 #10 H6 37 37 5 0 119.938 -0.633 0.016 -0.006 0.250
H6 C6 #10 C7 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279
C6 C7 #11 C8 37 37 37 0 117.922 -2.055 0.016 0.034 -0.411
C8 C7 #11 C6 37 37 37 0 117.922 -2.055 0.007 0.016 -0.411
C6 C7 #11 H7 37 37 5 0 121.204 0.633 0.016 0.006 0.250
H7 C7 #11 C6 5 37 37 0 121.204 0.633 0.000 0.000 0.279
C8 C7 #11 H7 37 37 5 0 120.874 0.303 0.007 0.001 0.250
H7 C7 #11 C8 5 37 37 0 120.874 0.303 0.000 0.000 0.279
C7 C8 #12 N9 37 37 38 0 123.537 -2.602 0.007 0.021 -0.424
N9 C8 #12 C7 38 37 37 0 123.537 -2.602 0.017 0.051 -0.466
C7 C8 #12 H8 37 37 5 0 121.211 0.640 0.007 0.003 0.250
H8 C8 #12 C7 5 37 37 0 121.211 0.640 0.003 0.001 0.279
N9 C8 #12 H8 38 37 5 0 115.252 -0.336 0.017 -0.006 0.389
H8 C8 #12 N9 5 37 38 0 115.252 -0.336 0.003 -0.001 0.267
C8 N9 #13 C91 37 38 37 0 117.860 2.454 0.017 -0.035 -0.342
C91 N9 #13 C8 37 38 37 0 117.860 2.454 0.025 -0.053 -0.342
S10 C91 #14 C51 15 37 37 0 122.575 1.538 0.000 0.000 0.650
C51 C91 #14 S10 37 37 15 0 122.575 1.538 0.015 0.015 0.259
S10 C91 #14 N9 15 37 38 0 114.904 -4.517 0.000 0.000 0.500
N9 C91 #14 S10 38 37 15 0 114.904 -4.517 0.025 -0.085 0.300
C51 C91 #14 N9 37 37 38 0 122.521 -3.618 0.015 0.057 -0.424
N9 C91 #14 C51 38 37 37 0 122.521 -3.618 0.025 0.106 -0.466
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5414
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S10 C101 N1 C41 #7 15 37 38 37 0.000 0.000 0.035
S10 C101 C41 N1 #3 15 37 37 38 0.000 0.000 0.035
N1 C101 C41 S10 #1 38 37 37 15 0.000 0.000 0.035
N1 C2 C3 H2 #15 38 37 37 5 0.000 0.000 0.046
N1 C2 H2 C3 #5 38 37 5 37 0.000 0.000 0.046
C3 C2 H2 N1 #3 37 37 5 38 0.000 0.000 0.046
C2 C3 N4 H3 #16 37 37 38 5 0.000 0.000 0.046
C2 C3 H3 N4 #6 37 37 5 38 0.000 0.000 0.046
N4 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046
C101 C41 N4 O5 #8 37 37 38 6 0.000 0.000 0.035
C101 C41 O5 N4 #6 37 37 6 38 0.000 0.000 0.035
N4 C41 O5 C101 #2 38 37 6 37 0.000 0.000 0.035
O5 C51 C6 C91 #14 6 37 37 37 0.000 0.000 0.048
O5 C51 C91 C6 #10 6 37 37 37 0.000 0.000 0.048
C6 C51 C91 O5 #8 37 37 37 6 0.000 0.000 0.048
C51 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015
C51 C6 H6 C7 #11 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C51 #9 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #12 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #10 37 37 5 37 0.000 0.000 0.015
C7 C8 N9 H8 #19 37 37 38 5 0.000 0.000 0.046
C7 C8 H8 N9 #13 37 37 5 38 0.000 0.000 0.046
N9 C8 H8 C7 #11 38 37 5 37 0.000 0.000 0.046
S10 C91 C51 N9 #13 15 37 37 38 0.000 0.000 0.035
S10 C91 N9 C51 #9 15 37 38 37 0.000 0.000 0.035
C51 C91 N9 S10 #1 37 37 38 15 0.000 0.000 0.035
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S10 C101 #2 N1 #3 C2 15 37 38 37 0 -179.999 0.000 0.000 7.000 0.000
S10 C101 #2 C41 #7 N4 15 37 37 38 0 -180.000 0.000 0.000 7.000 0.000
S10 C101 #2 C41 #7 O5 15 37 37 6 0 0.008 0.000 0.000 7.000 0.000
S10 C91 #14 C51 #9 O5 15 37 37 6 0 -0.005 0.000 0.000 7.000 0.000
S10 C91 #14 C51 #9 C6 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000
S10 C91 #14 N9 #13 C8 15 37 38 37 0 179.995 0.000 0.000 7.000 0.000
C101 S10 #1 C91 #14 C51 37 15 37 37 0 0.002 0.000 0.000 1.300 0.000
C101 S10 #1 C91 #14 N9 37 15 37 38 0 179.998 0.000 0.000 1.300 0.000
C101 N1 #3 C2 #4 C3 37 38 37 37 0 -0.006 0.000 0.000 7.000 0.000
C101 N1 #3 C2 #4 H2 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000
C101 C41 #7 N4 #6 C3 37 37 38 37 0 0.003 0.000 0.000 7.000 0.000
C101 C41 #7 O5 #8 C51 37 37 6 37 0 -0.011 0.000 0.000 3.200 0.000
N1 C101 #2 S10 #1 C91 38 37 15 37 0 -179.996 0.000 0.000 1.300 0.000
N1 C101 #2 C41 #7 N4 38 37 37 38 0 -0.007 0.000 0.000 7.000 0.000
N1 C101 #2 C41 #7 O5 38 37 37 6 0 -180.000 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 N4 38 37 37 38 0 0.002 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C2 N1 #3 C101 #2 C41 37 38 37 37 0 0.009 0.000 0.000 7.000 0.000
C2 C3 #5 N4 #6 C41 37 37 38 37 0 0.000 0.000 0.000 7.000 0.000
C3 N4 #6 C41 #7 O5 37 38 37 6 0 179.996 0.000 0.000 7.000 0.000
N4 C3 #5 C2 #4 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000
N4 C41 #7 O5 #8 C51 38 37 6 37 0 179.997 0.000 0.000 3.200 0.000
C41 C101 #2 S10 #1 C91 37 37 15 37 0 -0.004 0.000 0.000 1.300 0.000
C41 N4 #6 C3 #5 H3 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000
C41 O5 #8 C51 #9 C6 37 6 37 37 0 -179.997 0.000 0.000 3.200 0.000
C41 O5 #8 C51 #9 C91 37 6 37 37 0 0.009 0.000 0.000 3.200 0.000
O5 C51 #9 C6 #10 C7 6 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
O5 C51 #9 C6 #10 H6 6 37 37 5 0 0.007 0.000 0.000 7.000 0.000
O5 C51 #9 C91 #14 N9 6 37 37 38 0 180.000 0.000 0.000 7.000 0.000
C51 C6 #10 C7 #11 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C51 C6 #10 C7 #11 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C51 C91 #14 N9 #13 C8 37 37 38 37 0 -0.009 0.000 0.000 7.000 0.000
C6 C51 #9 C91 #14 N9 37 37 37 38 0 0.006 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 N9 37 37 37 38 0 -0.007 0.000 0.000 7.000 0.000
C6 C7 #11 C8 #12 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C6 #10 C51 #9 C91 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C7 C8 #12 N9 #13 C91 37 37 38 37 0 0.010 0.000 0.000 7.000 0.000
C8 C7 #11 C6 #10 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
N9 C8 #12 C7 #11 H7 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C91 C51 #9 C6 #10 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C91 N9 #13 C8 #12 H8 37 38 37 5 0 -179.997 0.000 0.000 7.000 0.000
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H6 C6 #10 C7 #11 H7 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000
H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
82.558 29.409 51.729 -22.320 53.149 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S10 #1 3.901 -0.060 0.433 -0.494 -2.047 4.286 0.134
C3 #5 S10 #1 4.452 -0.127 0.082 -0.208 -2.396 4.286 0.134
C3 #5 C101 #2 2.691 5.649 8.004 -2.355 5.983 4.193 0.068
N4 #6 S10 #1 4.050 -0.123 0.149 -0.272 7.645 4.110 0.123
N4 #6 N1 #3 2.818 1.037 1.932 -0.894 33.377 3.735 0.072
C41 #7 C2 #4 2.686 5.730 8.109 -2.379 5.716 4.193 0.068
O5 #8 S10 #1 3.183 0.954 2.079 -1.125 2.580 4.057 0.117
O5 #8 N1 #3 3.685 -0.073 0.065 -0.138 6.821 3.652 0.073
O5 #8 C2 #4 4.052 -0.061 0.043 -0.104 -2.137 3.936 0.063
O5 #8 C3 #5 3.506 -0.002 0.264 -0.266 -1.849 3.936 0.063
C51 #9 C101 #2 2.886 2.868 4.379 -1.510 2.880 4.193 0.068
C51 #9 N1 #3 4.246 -0.058 0.030 -0.088 -3.954 3.995 0.065
C51 #9 C3 #5 4.677 -0.050 0.016 -0.066 0.927 4.193 0.068
C51 #9 N4 #6 3.555 -0.001 0.279 -0.280 -3.534 3.995 0.065
C6 #10 S10 #1 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134
C6 #10 C101 #2 4.277 -0.067 0.053 -0.119 -4.737 4.193 0.068
C6 #10 N4 #6 4.592 -0.042 0.011 -0.052 6.653 3.995 0.065
C6 #10 C41 #7 3.612 0.067 0.425 -0.358 -4.004 4.193 0.068
C7 #11 S10 #1 4.510 -0.122 0.069 -0.191 2.217 4.286 0.134
C7 #11 C41 #7 4.790 -0.045 0.012 -0.057 -4.039 4.193 0.068
C7 #11 O5 #8 3.619 -0.037 0.180 -0.217 1.680 3.936 0.063
C8 #12 S10 #1 3.908 -0.064 0.424 -0.488 -2.044 4.286 0.134
C8 #12 O5 #8 4.099 -0.059 0.037 -0.096 -2.113 3.936 0.063
C8 #12 C51 #9 2.736 4.853 6.974 -2.121 1.180 4.193 0.068
N9 #13 C101 #2 3.980 -0.065 0.069 -0.134 -15.767 3.995 0.065
N9 #13 C41 #7 4.264 -0.057 0.028 -0.085 -18.732 3.995 0.065
N9 #13 O5 #8 3.694 -0.073 0.063 -0.136 6.804 3.652 0.073
N9 #13 C6 #10 2.780 2.465 3.823 -1.359 8.184 3.995 0.065
C91 #14 N1 #3 3.986 -0.065 0.067 -0.133 -15.743 3.995 0.065
C91 #14 N4 #6 4.255 -0.058 0.029 -0.087 -19.682 3.995 0.065
C91 #14 C41 #7 2.907 2.656 4.098 -1.442 13.603 4.193 0.068
C91 #14 C7 #11 2.748 4.650 6.710 -2.060 -5.494 4.193 0.068
H2 #15 C101 #2 3.276 0.022 0.150 -0.128 4.623 3.793 0.025
H2 #15 N4 #6 3.375 -0.032 0.042 -0.074 -6.762 3.450 0.032
H2 #15 C41 #7 3.770 -0.025 0.027 -0.051 5.117 3.793 0.025
H3 #16 C101 #2 3.775 -0.025 0.026 -0.051 5.359 3.793 0.025
H3 #16 N1 #3 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032
H3 #16 C41 #7 3.273 0.023 0.151 -0.128 4.413 3.793 0.025
H3 #16 H2 #15 2.520 0.035 0.161 -0.126 2.180 2.970 0.022
H6 #17 C41 #7 3.906 -0.024 0.017 -0.041 4.942 3.793 0.025
H6 #17 O5 #8 2.537 0.434 0.841 -0.407 -2.382 3.325 0.035
H6 #17 C8 #12 3.366 0.001 0.108 -0.107 1.750 3.793 0.025
H6 #17 C91 #14 3.382 -0.001 0.102 -0.104 4.479 3.793 0.025
H7 #18 C51 #9 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025
H7 #18 N9 #13 3.381 -0.032 0.041 -0.073 -6.752 3.450 0.032
H7 #18 C91 #14 3.832 -0.024 0.022 -0.046 5.280 3.793 0.025
H7 #18 H6 #17 2.495 0.047 0.181 -0.134 2.202 2.970 0.022
H8 #19 C51 #9 3.821 -0.024 0.022 -0.047 1.062 3.793 0.025
H8 #19 C6 #10 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025
H8 #19 C91 #14 3.280 0.021 0.147 -0.126 4.616 3.793 0.025
H8 #19 H7 #18 2.501 0.044 0.176 -0.132 2.197 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO 981051410
New Structure Name/Conformational Index: DERZUV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NCN+ C2 #2 CONN O2 #3 O=CN N3 #4 NC=O
C4 #5 CR C5 #6 CNN+ N6 #7 N=C C7 #8 C=N
O7 #9 OM2 C8 #10 CR F81 #11 F F82 #12 F
F83 #13 F C9 #14 CR C10 #15 CR N11 #16 NCN+
C12 #17 CR C13 #18 CR H3 #19 HNCO H91 #20 HC
H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC
H103 #25 HC H121 #26 HC H122 #27 HC H123 #28 HC
H131 #29 HC H132 #30 HC H133 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 55 C2 #2 3 O2 #3 7 N3 #4 10
C4 #5 1 C5 #6 57 N6 #7 9 C7 #8 3
O7 #9 35 C8 #10 1 F81 #11 11 F82 #12 11
F83 #13 11 C9 #14 1 C10 #15 1 N11 #16 55
C12 #17 1 C13 #18 1 H3 #19 28 H91 #20 5
H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5
H103 #25 5 H121 #26 5 H122 #27 5 H123 #28 5
H131 #29 5 H132 #30 5 H133 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.500 C2 #2 0.000 O2 #3 0.000 N3 #4 0.000
C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000
O7 #9 -1.000 C8 #10 0.000 F81 #11 0.000 F82 #12 0.000
F83 #13 0.000 C9 #14 0.000 C10 #15 0.000 N11 #16 0.500
C12 #17 0.000 C13 #18 0.000 H3 #19 0.000 H91 #20 0.000
H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000
H131 #29 0.000 H132 #30 0.000 H133 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.405 C2 #2 1.011 O2 #3 -0.570 N3 #4 -0.730
C4 #5 0.405 C5 #6 0.604 N6 #7 -0.280 C7 #8 0.250
O7 #9 -0.861 C8 #10 1.081 F81 #11 -0.340 F82 #12 -0.340
F83 #13 -0.340 C9 #14 0.000 C10 #15 0.000 N11 #16 -0.833
C12 #17 0.489 C13 #18 0.489 H3 #19 0.370 H91 #20 0.000
H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000
H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000
H131 #29 0.000 H132 #30 0.000 H133 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 72.73798
Bond Stretching 6.19311
Angle Bending 16.66163
Out-of-Plane Bending -0.59441
Stretch-Bend -0.35952
Bond Torsion
Rotatable Bonds 11.17982
Ring Bonds 5.99805
Total Torsion 17.17787
Nonbonded
vdW Repulsion 56.79328
vdW Attraction -34.98669
Net vdW 21.80659
Electrostatic 11.85270
RMS gradient = 3.09E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 55 3 0 1.426 1.422 0.004 0.005 4.886
N1 #1 C5 #6 55 57 0 1.344 1.319 0.025 0.312 7.227
N1 #1 N6 #7 55 9 0 1.423 1.383 0.040 0.412 3.825
C2 #2 O2 #3 3 7 0 1.215 1.222 -0.007 0.052 12.950
C2 #2 N3 #4 3 10 0 1.359 1.369 -0.010 0.047 5.829
N3 #4 C4 #5 10 1 0 1.453 1.436 0.017 0.094 4.664
N3 #4 H3 #19 10 28 0 1.010 1.015 -0.005 0.010 6.663
C4 #5 C5 #6 1 57 0 1.530 1.461 0.069 1.383 4.669
C4 #5 C9 #14 1 1 0 1.530 1.508 0.022 0.144 4.258
C4 #5 C10 #15 1 1 0 1.525 1.508 0.017 0.085 4.258
C5 #6 N11 #16 57 55 0 1.354 1.319 0.035 0.588 7.227
N6 #7 C7 #8 9 3 0 1.317 1.290 0.027 0.502 10.077
C7 #8 O7 #9 3 35 0 1.261 1.237 0.024 0.424 11.012
C7 #8 C8 #10 3 1 0 1.576 1.492 0.084 1.795 4.190
C8 #10 F81 #11 1 11 0 1.366 1.360 0.006 0.013 6.011
C8 #10 F82 #12 1 11 0 1.370 1.360 0.010 0.040 6.011
C8 #10 F83 #13 1 11 0 1.363 1.360 0.003 0.003 6.011
C9 #14 H91 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #14 H92 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #14 H93 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766
C10 #15 H101 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766
C10 #15 H102 #24 1 5 0 1.097 1.093 0.004 0.005 4.766
C10 #15 H103 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
N11 #16 C12 #17 55 1 0 1.467 1.454 0.013 0.055 4.646
N11 #16 C13 #18 55 1 0 1.479 1.454 0.025 0.200 4.646
C12 #17 H121 #26 1 5 0 1.088 1.093 -0.005 0.009 4.766
C12 #17 H122 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C12 #17 H123 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C13 #18 H131 #29 1 5 0 1.096 1.093 0.003 0.002 4.766
C13 #18 H132 #30 1 5 0 1.091 1.093 -0.002 0.001 4.766
C13 #18 H133 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 6.1931
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 3 55 57 0 111.697 123.573 -11.876 3.191 0.953
C2 N1 #1 N6 3 55 9 0 119.515 121.298 -1.783 0.074 1.053
C5 N1 #1 N6 57 55 9 0 128.398 126.373 2.025 0.089 1.001
N1 C2 #2 O2 55 3 7 0 126.058 120.056 6.002 0.952 1.258
N1 C2 #2 N3 55 3 10 0 105.579 109.590 -4.011 0.466 1.286
O2 C2 #2 N3 7 3 10 0 128.297 127.152 1.145 0.026 0.907
C2 N3 #4 C4 3 10 1 0 112.649 119.600 -6.951 0.912 0.821
C2 N3 #4 H3 3 10 28 0 116.873 120.277 -3.404 0.150 0.575
C4 N3 #4 H3 1 10 28 0 124.755 120.066 4.689 0.257 0.552
N3 C4 #5 C5 10 1 57 0 100.253 103.622 -3.369 0.323 1.268
N3 C4 #5 C9 10 1 1 0 108.406 109.960 -1.554 0.056 1.050
N3 C4 #5 C10 10 1 1 0 108.045 109.960 -1.915 0.086 1.050
C5 C4 #5 C9 57 1 1 0 112.221 109.900 2.321 0.118 1.012
C5 C4 #5 C10 57 1 1 0 114.288 109.900 4.388 0.414 1.012
C9 C4 #5 C10 1 1 1 0 112.657 109.608 3.049 0.170 0.851
N1 C5 #6 C4 55 57 1 0 107.487 117.865 -10.378 2.575 1.017
N1 C5 #6 N11 55 57 55 0 128.032 126.476 1.556 0.045 0.855
C4 C5 #6 N11 1 57 55 0 124.477 117.865 6.612 0.930 1.017
N1 N6 #7 C7 55 9 3 0 110.850 106.195 4.655 0.658 1.431
N6 C7 #8 O7 9 3 35 0 127.987 134.470 -6.483 1.015 1.054
N6 C7 #8 C8 9 3 1 0 112.127 119.788 -7.661 1.326 0.978
O7 C7 #8 C8 35 3 1 0 119.836 122.808 -2.972 0.209 1.058
C7 C8 #10 F81 3 1 11 0 112.338 110.328 2.010 0.104 1.189
C7 C8 #10 F82 3 1 11 0 110.596 110.328 0.268 0.002 1.189
C7 C8 #10 F83 3 1 11 0 115.099 110.328 4.771 0.573 1.189
F81 C8 #10 F82 11 1 11 0 105.642 106.081 -0.439 0.007 1.638
F81 C8 #10 F83 11 1 11 0 106.334 106.081 0.253 0.002 1.638
F82 C8 #10 F83 11 1 11 0 106.208 106.081 0.127 0.001 1.638
C4 C9 #14 H91 1 1 5 0 110.729 110.549 0.180 0.000 0.636
C4 C9 #14 H92 1 1 5 0 111.424 110.549 0.875 0.011 0.636
C4 C9 #14 H93 1 1 5 0 112.748 110.549 2.199 0.066 0.636
H91 C9 #14 H92 5 1 5 0 107.082 108.836 -1.754 0.035 0.516
H91 C9 #14 H93 5 1 5 0 107.346 108.836 -1.490 0.025 0.516
H92 C9 #14 H93 5 1 5 0 107.236 108.836 -1.600 0.029 0.516
C4 C10 #15 H101 1 1 5 0 112.512 110.549 1.963 0.053 0.636
C4 C10 #15 H102 1 1 5 0 110.913 110.549 0.364 0.002 0.636
C4 C10 #15 H103 1 1 5 0 111.134 110.549 0.585 0.005 0.636
H101 C10 #15 H102 5 1 5 0 106.803 108.836 -2.033 0.047 0.516
H101 C10 #15 H103 5 1 5 0 107.847 108.836 -0.989 0.011 0.516
H102 C10 #15 H103 5 1 5 0 107.384 108.836 -1.452 0.024 0.516
C5 N11 #16 C12 57 55 1 0 125.656 120.606 5.050 0.405 0.751
C5 N11 #16 C13 57 55 1 0 119.391 120.606 -1.215 0.025 0.751
C12 N11 #16 C13 1 55 1 0 114.944 119.946 -5.002 0.540 0.951
N11 C12 #17 H121 55 1 5 0 111.564 108.507 3.057 0.173 0.861
N11 C12 #17 H122 55 1 5 0 109.191 108.507 0.684 0.009 0.861
N11 C12 #17 H123 55 1 5 0 110.064 108.507 1.557 0.045 0.861
H121 C12 #17 H122 5 1 5 0 110.527 108.836 1.691 0.032 0.516
H121 C12 #17 H123 5 1 5 0 106.752 108.836 -2.084 0.050 0.516
H122 C12 #17 H123 5 1 5 0 108.682 108.836 -0.154 0.000 0.516
N11 C13 #18 H131 55 1 5 0 109.671 108.507 1.164 0.025 0.861
N11 C13 #18 H132 55 1 5 0 109.916 108.507 1.409 0.037 0.861
N11 C13 #18 H133 55 1 5 0 110.597 108.507 2.090 0.081 0.861
H131 C13 #18 H132 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
H131 C13 #18 H133 5 1 5 0 106.323 108.836 -2.513 0.073 0.516
H132 C13 #18 H133 5 1 5 0 112.155 108.836 3.319 0.122 0.516
TOTAL ANGLE STRAIN ENERGY = 16.6616
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 3 55 57 0 111.697 -11.876 0.004 -0.035 0.300
C5 N1 #1 C2 57 55 3 0 111.697 -11.876 0.025 -0.225 0.300
C2 N1 #1 N6 3 55 9 0 119.515 -1.783 0.004 -0.005 0.300
N6 N1 #1 C2 9 55 3 0 119.515 -1.783 0.040 -0.054 0.300
C5 N1 #1 N6 57 55 9 0 128.398 2.025 0.025 0.038 0.300
N6 N1 #1 C5 9 55 57 0 128.398 2.025 0.040 0.061 0.300
N1 C2 #2 O2 55 3 7 0 126.058 6.002 0.004 0.018 0.300
O2 C2 #2 N1 7 3 55 0 126.058 6.002 -0.007 -0.034 0.300
N1 C2 #2 N3 55 3 10 0 105.579 -4.011 0.004 -0.012 0.300
N3 C2 #2 N1 10 3 55 0 105.579 -4.011 -0.010 0.032 0.300
O2 C2 #2 N3 7 3 10 0 128.297 1.145 -0.007 -0.016 0.771
N3 C2 #2 O2 10 3 7 0 128.297 1.145 -0.010 -0.011 0.353
C2 N3 #4 C4 3 10 1 0 112.649 -6.951 -0.010 0.062 0.340
C4 N3 #4 C2 1 10 3 0 112.649 -6.951 0.017 0.006 -0.021
C2 N3 #4 H3 3 10 28 0 116.873 -3.404 -0.010 0.012 0.137
H3 N3 #4 C2 28 10 3 0 116.873 -3.404 -0.005 0.003 0.066
C4 N3 #4 H3 1 10 28 0 124.755 4.689 0.017 0.031 0.155
H3 N3 #4 C4 28 10 1 0 124.755 4.689 -0.005 0.003 -0.051
N3 C4 #5 C5 10 1 57 0 100.253 -3.369 0.017 -0.043 0.300
C5 C4 #5 N3 57 1 10 0 100.253 -3.369 0.069 -0.174 0.300
N3 C4 #5 C9 10 1 1 0 108.406 -1.554 0.017 -0.022 0.338
C9 C4 #5 N3 1 1 10 0 108.406 -1.554 0.022 -0.016 0.187
N3 C4 #5 C10 10 1 1 0 108.045 -1.915 0.017 -0.028 0.338
C10 C4 #5 N3 1 1 10 0 108.045 -1.915 0.017 -0.015 0.187
C5 C4 #5 C9 57 1 1 0 112.221 2.321 0.069 0.120 0.300
C9 C4 #5 C5 1 1 57 0 112.221 2.321 0.022 0.039 0.300
C5 C4 #5 C10 57 1 1 0 114.288 4.388 0.069 0.227 0.300
C10 C4 #5 C5 1 1 57 0 114.288 4.388 0.017 0.056 0.300
C9 C4 #5 C10 1 1 1 0 112.657 3.049 0.022 0.035 0.206
C10 C4 #5 C9 1 1 1 0 112.657 3.049 0.017 0.027 0.206
N1 C5 #6 C4 55 57 1 0 107.487 -10.378 0.025 -0.197 0.300
C4 C5 #6 N1 1 57 55 0 107.487 -10.378 0.069 -0.537 0.300
N1 C5 #6 N11 55 57 55 0 128.032 1.556 0.025 0.012 0.125
N11 C5 #6 N1 55 57 55 0 128.032 1.556 0.035 0.017 0.125
C4 C5 #6 N11 1 57 55 0 124.477 6.612 0.069 0.342 0.300
N11 C5 #6 C4 55 57 1 0 124.477 6.612 0.035 0.173 0.300
N1 N6 #7 C7 55 9 3 0 110.850 4.655 0.040 0.141 0.300
C7 N6 #7 N1 3 9 55 0 110.850 4.655 0.027 0.095 0.300
N6 C7 #8 O7 9 3 35 0 127.987 -6.483 0.027 -0.132 0.300
O7 C7 #8 N6 35 3 9 0 127.987 -6.483 0.024 -0.116 0.300
N6 C7 #8 C8 9 3 1 0 112.127 -7.661 0.027 -0.156 0.300
C8 C7 #8 N6 1 3 9 0 112.127 -7.661 0.084 -0.483 0.300
O7 C7 #8 C8 35 3 1 0 119.836 -2.972 0.024 -0.053 0.300
C8 C7 #8 O7 1 3 35 0 119.836 -2.972 0.084 -0.188 0.300
C7 C8 #10 F81 3 1 11 0 112.338 2.010 0.084 0.127 0.300
F81 C8 #10 C7 11 1 3 0 112.338 2.010 0.006 0.008 0.300
C7 C8 #10 F82 3 1 11 0 110.596 0.268 0.084 0.017 0.300
F82 C8 #10 C7 11 1 3 0 110.596 0.268 0.010 0.002 0.300
C7 C8 #10 F83 3 1 11 0 115.099 4.771 0.084 0.301 0.300
F83 C8 #10 C7 11 1 3 0 115.099 4.771 0.003 0.010 0.300
F81 C8 #10 F82 11 1 11 0 105.642 -0.439 0.006 -0.004 0.586
F82 C8 #10 F81 11 1 11 0 105.642 -0.439 0.010 -0.006 0.586
F81 C8 #10 F83 11 1 11 0 106.334 0.253 0.006 0.002 0.586
F83 C8 #10 F81 11 1 11 0 106.334 0.253 0.003 0.001 0.586
F82 C8 #10 F83 11 1 11 0 106.208 0.127 0.010 0.002 0.586
F83 C8 #10 F82 11 1 11 0 106.208 0.127 0.003 0.001 0.586
C4 C9 #14 H91 1 1 5 0 110.729 0.180 0.022 0.002 0.227
H91 C9 #14 C4 5 1 1 0 110.729 0.180 0.003 0.000 0.070
C4 C9 #14 H92 1 1 5 0 111.424 0.875 0.022 0.011 0.227
H92 C9 #14 C4 5 1 1 0 111.424 0.875 0.003 0.000 0.070
C4 C9 #14 H93 1 1 5 0 112.748 2.199 0.022 0.028 0.227
H93 C9 #14 C4 5 1 1 0 112.748 2.199 -0.001 -0.001 0.070
H91 C9 #14 H92 5 1 5 0 107.082 -1.754 0.003 -0.002 0.115
H92 C9 #14 H91 5 1 5 0 107.082 -1.754 0.003 -0.001 0.115
H91 C9 #14 H93 5 1 5 0 107.346 -1.490 0.003 -0.001 0.115
H93 C9 #14 H91 5 1 5 0 107.346 -1.490 -0.001 0.001 0.115
H92 C9 #14 H93 5 1 5 0 107.236 -1.600 0.003 -0.001 0.115
H93 C9 #14 H92 5 1 5 0 107.236 -1.600 -0.001 0.001 0.115
C4 C10 #15 H101 1 1 5 0 112.512 1.963 0.017 0.019 0.227
H101 C10 #15 C4 5 1 1 0 112.512 1.963 -0.001 0.000 0.070
C4 C10 #15 H102 1 1 5 0 110.913 0.364 0.017 0.004 0.227
H102 C10 #15 C4 5 1 1 0 110.913 0.364 0.004 0.000 0.070
C4 C10 #15 H103 1 1 5 0 111.134 0.585 0.017 0.006 0.227
H103 C10 #15 C4 5 1 1 0 111.134 0.585 0.003 0.000 0.070
H101 C10 #15 H102 5 1 5 0 106.803 -2.033 -0.001 0.000 0.115
H102 C10 #15 H101 5 1 5 0 106.803 -2.033 0.004 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 107.847 -0.989 -0.001 0.000 0.115
H103 C10 #15 H101 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 107.384 -1.452 0.004 -0.002 0.115
H103 C10 #15 H102 5 1 5 0 107.384 -1.452 0.003 -0.001 0.115
C5 N11 #16 C12 57 55 1 0 125.656 5.050 0.035 0.093 0.211
C12 N11 #16 C5 1 55 57 0 125.656 5.050 0.013 0.027 0.166
C5 N11 #16 C13 57 55 1 0 119.391 -1.215 0.035 -0.022 0.211
C13 N11 #16 C5 1 55 57 0 119.391 -1.215 0.025 -0.013 0.166
C12 N11 #16 C13 1 55 1 0 114.944 -5.002 0.013 -0.049 0.300
C13 N11 #16 C12 1 55 1 0 114.944 -5.002 0.025 -0.095 0.300
N11 C12 #17 H121 55 1 5 0 111.564 3.057 0.013 0.040 0.397
H121 C12 #17 N11 5 1 55 0 111.564 3.057 -0.005 -0.001 0.030
N11 C12 #17 H122 55 1 5 0 109.191 0.684 0.013 0.009 0.397
H122 C12 #17 N11 5 1 55 0 109.191 0.684 0.000 0.000 0.030
N11 C12 #17 H123 55 1 5 0 110.064 1.557 0.013 0.020 0.397
H123 C12 #17 N11 5 1 55 0 110.064 1.557 0.002 0.000 0.030
H121 C12 #17 H122 5 1 5 0 110.527 1.691 -0.005 -0.003 0.115
H122 C12 #17 H121 5 1 5 0 110.527 1.691 0.000 0.000 0.115
H121 C12 #17 H123 5 1 5 0 106.752 -2.084 -0.005 0.003 0.115
H123 C12 #17 H121 5 1 5 0 106.752 -2.084 0.002 -0.001 0.115
H122 C12 #17 H123 5 1 5 0 108.682 -0.154 0.000 0.000 0.115
H123 C12 #17 H122 5 1 5 0 108.682 -0.154 0.002 0.000 0.115
N11 C13 #18 H131 55 1 5 0 109.671 1.164 0.025 0.029 0.397
H131 C13 #18 N11 5 1 55 0 109.671 1.164 0.003 0.000 0.030
N11 C13 #18 H132 55 1 5 0 109.916 1.409 0.025 0.035 0.397
H132 C13 #18 N11 5 1 55 0 109.916 1.409 -0.002 0.000 0.030
N11 C13 #18 H133 55 1 5 0 110.597 2.090 0.025 0.052 0.397
H133 C13 #18 N11 5 1 55 0 110.597 2.090 0.000 0.000 0.030
H131 C13 #18 H132 5 1 5 0 108.066 -0.770 0.003 -0.001 0.115
H132 C13 #18 H131 5 1 5 0 108.066 -0.770 -0.002 0.000 0.115
H131 C13 #18 H133 5 1 5 0 106.323 -2.513 0.003 -0.002 0.115
H133 C13 #18 H131 5 1 5 0 106.323 -2.513 0.000 0.000 0.115
H132 C13 #18 H133 5 1 5 0 112.155 3.319 -0.002 -0.001 0.115
H133 C13 #18 H132 5 1 5 0 112.155 3.319 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3595
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 N6 #7 3 55 57 9 5.719 0.014 0.020
C2 N1 N6 C5 #6 3 55 9 57 -6.108 0.016 0.020
C5 N1 N6 C2 #2 57 55 9 3 6.785 0.020 0.020
N1 C2 O2 N3 #4 55 3 7 10 -2.664 0.018 0.113
N1 C2 N3 O2 #3 55 3 10 7 2.236 0.012 0.113
O2 C2 N3 N1 #1 7 3 10 55 -2.744 0.019 0.113
C2 N3 C4 H3 #19 3 10 1 28 -22.427 -0.221 -0.020
C2 N3 H3 C4 #5 3 10 28 1 23.248 -0.237 -0.020
C4 N3 H3 C2 #2 1 10 28 3 -25.375 -0.282 -0.020
N1 C5 C4 N11 #16 55 57 1 55 -0.540 0.001 0.080
N1 C5 N11 C4 #5 55 57 55 1 0.653 0.001 0.080
C4 C5 N11 N1 #1 1 57 55 55 -0.624 0.001 0.080
N6 C7 O7 C8 #10 9 3 35 1 -2.423 0.017 0.130
N6 C7 C8 O7 #9 9 3 1 35 2.061 0.012 0.130
O7 C7 C8 N6 #7 35 3 1 9 -2.201 0.014 0.130
C5 N11 C12 C13 #18 57 55 1 1 1.054 0.000 0.020
C5 N11 C13 C12 #17 57 55 1 1 -0.983 0.000 0.020
C12 N11 C13 C5 #6 1 55 1 57 0.944 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5944
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #4 C4 55 3 10 1 5 12.428 0.278 0.000 6.000 0.000
N1 C2 #2 N3 #4 H3 55 3 10 28 0 167.107 0.299 0.000 6.000 0.000
N1 C5 #6 C4 #5 N3 55 57 1 10 5 12.875 0.000 0.000 0.000 0.000
N1 C5 #6 C4 #5 C9 55 57 1 1 0 -101.991 0.000 0.000 0.000 0.000
N1 C5 #6 C4 #5 C10 55 57 1 1 0 128.151 0.000 0.000 0.000 0.000
N1 C5 #6 N11 #16 C12 55 57 55 1 0 174.850 0.096 -0.428 12.044 0.000
N1 C5 #6 N11 #16 C13 55 57 55 1 0 -3.940 -0.371 -0.428 12.044 0.000
N1 N6 #7 C7 #8 O7 55 9 3 35 0 2.529 0.031 0.000 16.000 0.000
N1 N6 #7 C7 #8 C8 55 9 3 1 0 179.914 0.000 0.000 16.000 0.000
C2 N1 #1 C5 #6 C4 3 55 57 1 5 -6.628 0.064 0.000 4.800 0.000
C2 N1 #1 C5 #6 N11 3 55 57 55 0 172.687 0.162 0.000 10.000 0.000
C2 N1 #1 N6 #7 C7 3 55 9 3 0 96.232 4.743 0.000 4.800 0.000
C2 N3 #4 C4 #5 C5 3 10 1 57 5 -15.581 0.000 0.000 0.000 0.000
C2 N3 #4 C4 #5 C9 3 10 1 1 0 102.145 1.013 -1.027 0.694 0.948
C2 N3 #4 C4 #5 C10 3 10 1 1 0 -135.484 0.994 -1.027 0.694 0.948
O2 C2 #2 N1 #1 C5 7 3 55 57 0 179.644 0.000 0.000 4.800 0.000
O2 C2 #2 N1 #1 N6 7 3 55 9 0 6.220 0.056 0.000 4.800 0.000
O2 C2 #2 N3 #4 C4 7 3 10 1 0 -170.421 0.163 -0.319 6.294 -0.147
O2 C2 #2 N3 #4 H3 7 3 10 28 0 -15.742 1.393 1.435 4.975 -0.454
N3 C2 #2 N1 #1 C5 10 3 55 57 0 -3.122 0.014 0.000 4.800 0.000
N3 C2 #2 N1 #1 N6 10 3 55 9 0 -176.546 0.017 0.000 4.800 0.000
N3 C4 #5 C5 #6 N11 10 1 57 55 0 -166.470 0.000 0.000 0.000 0.000
N3 C4 #5 C9 #14 H91 10 1 1 5 0 60.177 0.000 0.000 0.000 0.427
N3 C4 #5 C9 #14 H92 10 1 1 5 0 -58.893 0.000 0.000 0.000 0.427
N3 C4 #5 C9 #14 H93 10 1 1 5 0 -179.535 0.000 0.000 0.000 0.427
N3 C4 #5 C10 #15 H101 10 1 1 5 0 -172.333 0.017 0.000 0.000 0.427
N3 C4 #5 C10 #15 H102 10 1 1 5 0 -52.770 0.015 0.000 0.000 0.427
N3 C4 #5 C10 #15 H103 10 1 1 5 0 66.611 0.013 0.000 0.000 0.427
C4 C5 #6 N1 #1 N6 1 57 55 9 0 166.067 0.580 0.000 10.000 0.000
C4 C5 #6 N11 #16 C12 1 57 55 1 0 -5.943 0.107 0.000 10.000 0.000
C4 C5 #6 N11 #16 C13 1 57 55 1 0 175.267 0.068 0.000 10.000 0.000
C5 N1 #1 N6 #7 C7 57 55 9 3 0 -75.965 4.518 0.000 4.800 0.000
C5 C4 #5 N3 #4 H3 57 1 10 28 0 -167.913 0.029 0.000 0.000 0.300
C5 C4 #5 C9 #14 H91 57 1 1 5 0 169.968 0.020 0.000 0.000 0.300
C5 C4 #5 C9 #14 H92 57 1 1 5 0 50.897 0.017 0.000 0.000 0.300
C5 C4 #5 C9 #14 H93 57 1 1 5 0 -69.744 0.019 0.000 0.000 0.300
C5 C4 #5 C10 #15 H101 57 1 1 5 0 77.034 0.056 0.000 0.000 0.300
C5 C4 #5 C10 #15 H102 57 1 1 5 0 -163.403 0.053 0.000 0.000 0.300
C5 C4 #5 C10 #15 H103 57 1 1 5 0 -44.022 0.050 0.000 0.000 0.300
C5 N11 #16 C12 #17 H121 57 55 1 5 0 -34.637 -0.054 0.000 -0.058 -0.092
C5 N11 #16 C12 #17 H122 57 55 1 5 0 87.828 -0.099 0.000 -0.058 -0.092
C5 N11 #16 C12 #17 H123 57 55 1 5 0 -152.950 -0.051 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H131 57 55 1 5 0 -159.671 -0.031 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H132 57 55 1 5 0 81.657 -0.083 0.000 -0.058 -0.092
C5 N11 #16 C13 #18 H133 57 55 1 5 0 -42.722 -0.044 0.000 -0.058 -0.092
N6 N1 #1 C5 #6 N11 9 55 57 55 0 -14.618 0.637 0.000 10.000 0.000
N6 C7 #8 C8 #10 F81 9 3 1 11 0 44.940 0.244 0.000 0.400 0.300
N6 C7 #8 C8 #10 F82 9 3 1 11 0 -72.824 0.398 0.000 0.400 0.300
N6 C7 #8 C8 #10 F83 9 3 1 11 0 166.825 0.055 0.000 0.400 0.300
O7 C7 #8 C8 #10 F81 35 3 1 11 0 -137.436 0.425 0.000 0.400 0.300
O7 C7 #8 C8 #10 F82 35 3 1 11 0 104.800 0.629 0.000 0.400 0.300
O7 C7 #8 C8 #10 F83 35 3 1 11 0 -15.552 0.282 0.000 0.400 0.300
C9 C4 #5 N3 #4 H3 1 1 10 28 0 -50.187 0.250 0.552 -0.380 0.326
C9 C4 #5 C5 #6 N11 1 1 57 55 0 78.663 0.000 0.000 0.000 0.000
C9 C4 #5 C10 #15 H101 1 1 1 5 0 -52.607 0.126 0.639 -0.630 0.264
C9 C4 #5 C10 #15 H102 1 1 1 5 0 66.955 -0.080 0.639 -0.630 0.264
C9 C4 #5 C10 #15 H103 1 1 1 5 0 -173.663 0.001 0.639 -0.630 0.264
C10 C4 #5 N3 #4 H3 1 1 10 28 0 72.184 0.048 0.552 -0.380 0.326
C10 C4 #5 C5 #6 N11 1 1 57 55 0 -51.195 0.000 0.000 0.000 0.000
C10 C4 #5 C9 #14 H91 1 1 1 5 0 -59.339 0.016 0.639 -0.630 0.264
C10 C4 #5 C9 #14 H92 1 1 1 5 0 -178.409 0.000 0.639 -0.630 0.264
C10 C4 #5 C9 #14 H93 1 1 1 5 0 60.949 -0.007 0.639 -0.630 0.264
C12 N11 #16 C13 #18 H131 1 55 1 5 0 21.413 0.000 0.000 0.000 0.000
C12 N11 #16 C13 #18 H132 1 55 1 5 0 -97.259 0.000 0.000 0.000 0.000
C12 N11 #16 C13 #18 H133 1 55 1 5 0 138.362 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H121 1 55 1 5 0 144.201 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H122 1 55 1 5 0 -93.334 0.000 0.000 0.000 0.000
C13 N11 #16 C12 #17 H123 1 55 1 5 0 25.888 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 17.1779
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
44.839 21.807 56.793 -34.987 11.853 11.180
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O2 #3 3.516 -0.053 0.148 -0.202 -16.128 3.747 0.067
C5 #6 O2 #3 3.455 -0.048 0.169 -0.218 -24.458 3.717 0.067
N6 #7 O2 #3 2.856 0.625 1.334 -0.710 13.678 3.655 0.072
N6 #7 N3 #4 3.563 -0.050 0.185 -0.235 14.093 3.841 0.072
N6 #7 C4 #5 3.709 -0.064 0.118 -0.182 -7.515 3.867 0.069
C7 #8 C2 #2 3.181 0.417 1.001 -0.584 19.484 3.984 0.068
C7 #8 O2 #3 3.508 -0.047 0.166 -0.212 -13.300 3.776 0.066
C7 #8 N3 #4 4.208 -0.061 0.030 -0.090 -14.235 3.938 0.070
C7 #8 C4 #5 4.214 -0.060 0.030 -0.090 7.887 3.961 0.068
C7 #8 C5 #6 3.071 0.608 1.286 -0.678 12.045 3.938 0.068
O7 #9 N1 #1 2.622 5.088 7.264 -2.176 32.538 4.049 0.066
O7 #9 C2 #2 3.373 0.325 0.871 -0.546 -84.436 4.159 0.070
O7 #9 O2 #3 3.847 -0.059 0.101 -0.160 41.823 3.994 0.062
O7 #9 N3 #4 4.121 -0.071 0.071 -0.142 50.052 4.122 0.071
O7 #9 C4 #5 3.947 -0.063 0.127 -0.190 -28.978 4.141 0.069
O7 #9 C5 #6 3.079 1.129 2.038 -0.909 -55.168 4.122 0.069
C8 #10 N1 #1 3.691 -0.065 0.105 -0.170 -29.174 3.819 0.068
C8 #10 C2 #2 4.569 -0.043 0.010 -0.053 78.569 3.961 0.068
F81 #11 N6 #7 2.759 0.431 0.971 -0.541 8.439 3.494 0.058
F81 #11 O7 #9 3.498 -0.012 0.167 -0.179 20.550 3.883 0.045
F82 #12 N6 #7 2.955 0.106 0.454 -0.348 7.891 3.494 0.058
F82 #12 O7 #9 3.281 0.084 0.355 -0.271 21.889 3.883 0.045
F83 #13 N6 #7 3.601 -0.056 0.040 -0.096 6.495 3.494 0.058
F83 #13 O7 #9 2.802 1.137 1.883 -0.746 25.562 3.883 0.045
C9 #14 N1 #1 3.274 0.081 0.453 -0.372 0.000 3.819 0.068
C9 #14 C2 #2 3.239 0.268 0.769 -0.500 0.000 3.961 0.068
C9 #14 O2 #3 4.272 -0.044 0.012 -0.056 0.000 3.747 0.067
C9 #14 C7 #8 4.567 -0.043 0.011 -0.053 0.000 3.961 0.068
C9 #14 O7 #9 3.873 -0.054 0.161 -0.215 0.000 4.141 0.069
C10 #15 N1 #1 3.512 -0.041 0.195 -0.236 0.000 3.819 0.068
C10 #15 C2 #2 3.502 0.010 0.313 -0.303 0.000 3.961 0.068
N11 #16 C2 #2 3.608 -0.054 0.152 -0.205 -57.373 3.846 0.068
N11 #16 N3 #4 3.594 -0.062 0.140 -0.201 41.583 3.791 0.071
N11 #16 N6 #7 3.075 0.249 0.758 -0.509 18.597 3.736 0.072
N11 #16 C7 #8 3.504 -0.031 0.217 -0.248 -19.468 3.846 0.068
N11 #16 O7 #9 3.532 0.035 0.358 -0.323 66.520 4.049 0.066
N11 #16 C9 #14 3.301 0.058 0.411 -0.353 0.000 3.819 0.068
N11 #16 C10 #15 3.127 0.263 0.763 -0.500 0.000 3.819 0.068
C12 #17 N1 #1 3.779 -0.068 0.078 -0.146 -12.908 3.819 0.068
C12 #17 N3 #4 4.419 -0.049 0.014 -0.063 -26.554 3.914 0.070
C12 #17 C4 #5 3.078 0.587 1.257 -0.670 15.787 3.938 0.068
C12 #17 O7 #9 4.615 -0.051 0.017 -0.068 -30.002 4.141 0.069
C12 #17 C9 #14 3.489 0.006 0.304 -0.298 0.000 3.938 0.068
C12 #17 C10 #15 3.160 0.381 0.946 -0.565 0.000 3.938 0.068
C13 #18 N1 #1 2.918 0.825 1.605 -0.780 -16.652 3.819 0.068
C13 #18 C2 #2 4.313 -0.055 0.022 -0.077 37.662 3.961 0.068
C13 #18 C4 #5 3.894 -0.068 0.078 -0.146 12.521 3.938 0.068
C13 #18 N6 #7 2.863 1.275 2.246 -0.970 -15.625 3.867 0.069
C13 #18 C7 #8 3.247 0.256 0.749 -0.493 12.325 3.961 0.068
C13 #18 O7 #9 3.632 0.025 0.351 -0.326 -38.006 4.141 0.069
C13 #18 C8 #10 4.058 -0.065 0.046 -0.111 42.774 3.938 0.068
C13 #18 F82 #12 3.623 -0.052 0.048 -0.100 -15.048 3.604 0.052
C13 #18 C10 #15 4.502 -0.044 0.012 -0.056 0.000 3.938 0.068
H3 #19 N1 #1 3.153 -0.036 0.035 -0.071 -11.662 3.146 0.036
H3 #19 C5 #6 3.270 -0.033 0.031 -0.064 16.758 3.252 0.033
H3 #19 C9 #14 2.750 0.073 0.279 -0.206 0.000 3.276 0.033
H3 #19 C10 #15 2.883 0.009 0.161 -0.152 0.000 3.276 0.033
H91 #20 C2 #2 3.730 -0.027 0.020 -0.046 0.000 3.633 0.027
H91 #20 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030
H91 #20 C5 #6 3.486 -0.028 0.038 -0.066 0.000 3.563 0.029
H91 #20 C10 #15 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H91 #20 H3 #19 2.606 -0.016 0.050 -0.066 0.000 2.792 0.021
H92 #21 N1 #1 3.125 -0.018 0.098 -0.116 0.000 3.409 0.033
H92 #21 C2 #2 3.097 0.039 0.195 -0.155 0.000 3.633 0.027
H92 #21 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030
H92 #21 C5 #6 2.742 0.315 0.629 -0.314 0.000 3.563 0.029
H92 #21 O7 #9 3.073 0.173 0.398 -0.224 0.000 3.879 0.025
H92 #21 C10 #15 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028
H92 #21 N11 #16 3.570 -0.030 0.018 -0.048 0.000 3.409 0.033
H93 #22 N3 #4 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030
H93 #22 C5 #6 2.904 0.121 0.338 -0.217 0.000 3.563 0.029
H93 #22 C10 #15 2.840 0.209 0.470 -0.261 0.000 3.599 0.028
H93 #22 N11 #16 3.214 -0.027 0.069 -0.096 0.000 3.409 0.033
H93 #22 C12 #17 2.977 0.088 0.281 -0.193 0.000 3.599 0.028
H101 #23 N3 #4 3.379 -0.026 0.058 -0.084 0.000 3.563 0.030
H101 #23 C5 #6 2.991 0.063 0.243 -0.179 0.000 3.563 0.029
H101 #23 C9 #14 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H101 #23 N11 #16 3.117 -0.017 0.101 -0.118 0.000 3.409 0.033
H101 #23 C12 #17 2.640 0.578 0.995 -0.416 0.000 3.599 0.028
H101 #23 H91 #20 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H101 #23 H93 #22 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H102 #24 C2 #2 3.905 -0.023 0.011 -0.034 0.000 3.633 0.027
H102 #24 N3 #4 2.616 0.606 1.044 -0.438 0.000 3.563 0.030
H102 #24 C5 #6 3.494 -0.028 0.037 -0.065 0.000 3.563 0.029
H102 #24 C9 #14 2.862 0.185 0.433 -0.248 0.000 3.599 0.028
H102 #24 H3 #19 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021
H102 #24 H91 #20 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H103 #25 N1 #1 3.521 -0.031 0.022 -0.053 0.000 3.409 0.033
H103 #25 C2 #2 3.588 -0.027 0.032 -0.060 0.000 3.633 0.027
H103 #25 N3 #4 2.729 0.347 0.681 -0.334 0.000 3.563 0.030
H103 #25 C5 #6 2.727 0.340 0.665 -0.325 0.000 3.563 0.029
H103 #25 C9 #14 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028
H103 #25 N11 #16 3.188 -0.025 0.076 -0.102 0.000 3.409 0.033
H103 #25 C12 #17 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028
H121 #26 C4 #5 2.825 0.228 0.497 -0.270 0.000 3.599 0.028
H121 #26 C5 #6 2.731 0.334 0.656 -0.323 0.000 3.563 0.029
H121 #26 C9 #14 2.797 0.265 0.553 -0.288 0.000 3.599 0.028
H121 #26 C10 #15 2.955 0.103 0.305 -0.202 0.000 3.599 0.028
H121 #26 C13 #18 3.351 -0.021 0.069 -0.090 0.000 3.599 0.028
H121 #26 H93 #22 2.061 0.837 1.293 -0.456 0.000 2.970 0.022
H121 #26 H101 #23 2.308 0.204 0.425 -0.221 0.000 2.970 0.022
H122 #27 C4 #5 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H122 #27 C5 #6 3.005 0.056 0.230 -0.174 0.000 3.563 0.029
H122 #27 C10 #15 2.973 0.090 0.285 -0.194 0.000 3.599 0.028
H122 #27 C13 #18 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H122 #27 H101 #23 2.347 0.157 0.355 -0.198 0.000 2.970 0.022
H122 #27 H103 #25 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022
H123 #28 C5 #6 3.348 -0.023 0.063 -0.086 0.000 3.563 0.029
H123 #28 C13 #18 2.541 0.902 1.434 -0.531 0.000 3.599 0.028
H131 #29 C5 #6 3.324 -0.022 0.069 -0.090 0.000 3.563 0.029
H131 #29 C12 #17 2.522 0.979 1.536 -0.557 0.000 3.599 0.028
H131 #29 H122 #27 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H131 #29 H123 #28 2.255 0.286 0.543 -0.257 0.000 2.970 0.022
H132 #30 N1 #1 3.170 -0.024 0.082 -0.105 0.000 3.409 0.033
H132 #30 C5 #6 2.902 0.124 0.342 -0.218 0.000 3.563 0.029
H132 #30 N6 #7 2.806 0.168 0.425 -0.256 0.000 3.489 0.031
H132 #30 C7 #8 2.735 0.408 0.753 -0.345 0.000 3.633 0.027
H132 #30 O7 #9 3.020 0.228 0.479 -0.251 0.000 3.879 0.025
H132 #30 C8 #10 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H132 #30 F82 #12 2.872 -0.038 0.064 -0.102 0.000 2.981 0.040
H132 #30 C12 #17 3.044 0.051 0.217 -0.167 0.000 3.599 0.028
H132 #30 H123 #28 2.885 -0.021 0.031 -0.052 0.000 2.970 0.022
H133 #31 N1 #1 2.725 0.198 0.478 -0.280 0.000 3.409 0.033
H133 #31 C5 #6 2.656 0.485 0.870 -0.385 0.000 3.563 0.029
H133 #31 N6 #7 2.455 1.040 1.643 -0.603 0.000 3.489 0.031
H133 #31 C7 #8 3.191 0.009 0.137 -0.128 0.000 3.633 0.027
H133 #31 O7 #9 3.908 -0.025 0.022 -0.047 0.000 3.879 0.025
H133 #31 C8 #10 3.870 -0.024 0.011 -0.035 0.000 3.599 0.028
H133 #31 C12 #17 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 981051410
New Structure Name/Conformational Index: DESWUT
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B
C5 #5 C5A N6 #6 NC=C C7 #7 COO O8 #8 O=CO
O9 #9 OC=O C10 #10 CR C11 #11 CR H61 #12 HNCC
H62 #13 HNCC H101 #14 HC H102 #15 HC H111 #16 HC
H112 #17 HC H113 #18 HC H2 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64
C5 #5 63 N6 #6 40 C7 #7 3 O8 #8 7
O9 #9 6 C10 #10 1 C11 #11 1 H61 #12 28
H62 #13 28 H101 #14 5 H102 #15 5 H111 #16 5
H112 #17 5 H113 #18 5 H2 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 O8 #8 0.000
O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H61 #12 0.000
H62 #13 0.000 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000
H112 #17 0.000 H113 #18 0.000 H2 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 0.228 N3 #3 -0.565 C4 #4 0.141
C5 #5 0.124 N6 #6 -0.884 C7 #7 0.806 O8 #8 -0.570
O9 #9 -0.430 C10 #10 0.280 C11 #11 0.000 H61 #12 0.400
H62 #13 0.400 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000
H112 #17 0.000 H113 #18 0.000 H2 #19 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 41.10068
Bond Stretching 1.15675
Angle Bending 4.45310
Out-of-Plane Bending -0.30290
Stretch-Bend -0.01878
Bond Torsion
Rotatable Bonds -1.75033
Ring Bonds 0.01287
Total Torsion -1.73746
Nonbonded
vdW Repulsion 17.89161
vdW Attraction -11.48239
Net vdW 6.40922
Electrostatic 31.14074
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.709 1.717 -0.008 0.018 3.589
S1 #1 C5 #5 44 63 0 1.717 1.717 0.000 0.000 3.589
C2 #2 N3 #3 63 66 0 1.312 1.313 -0.001 0.000 8.326
C2 #2 H2 #19 63 5 0 1.082 1.080 0.002 0.002 5.531
N3 #3 C4 #4 66 64 0 1.402 1.369 0.033 0.329 4.456
C4 #4 C5 #5 64 63 0 1.392 1.377 0.015 0.117 7.118
C4 #4 C7 #7 64 3 1 1.467 1.431 0.036 0.454 5.288
C5 #5 N6 #6 63 40 0 1.353 1.348 0.005 0.013 6.733
N6 #6 H61 #12 40 28 0 1.022 1.018 0.004 0.006 6.576
N6 #6 H62 #13 40 28 0 1.015 1.018 -0.003 0.003 6.576
C7 #7 O8 #8 3 7 0 1.229 1.222 0.007 0.043 12.950
C7 #7 O9 #9 3 6 0 1.367 1.355 0.012 0.061 5.801
O9 #9 C10 #10 6 1 0 1.433 1.418 0.015 0.078 5.047
C10 #10 C11 #11 1 1 0 1.517 1.508 0.009 0.025 4.258
C10 #10 H101 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C10 #10 H102 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 H111 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 H112 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #11 H113 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.1568
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.885 88.495 1.390 0.082 1.962
S1 C2 #2 N3 44 63 66 0 116.262 114.516 1.746 0.056 0.854
S1 C2 #2 H2 44 63 5 0 121.542 126.141 -4.599 0.188 0.393
N3 C2 #2 H2 66 63 5 0 122.195 125.134 -2.939 0.124 0.643
C2 N3 #3 C4 63 66 64 0 109.711 103.779 5.932 0.892 1.206
N3 C4 #4 C5 66 64 63 0 114.395 111.621 2.774 0.172 1.038
N3 C4 #4 C7 66 64 3 1 121.645 121.821 -0.176 0.001 0.949
C5 C4 #4 C7 63 64 3 1 123.959 124.890 -0.931 0.016 0.828
S1 C5 #5 C4 44 63 64 0 109.742 108.480 1.262 0.029 0.853
S1 C5 #5 N6 44 63 40 0 120.699 125.881 -5.182 0.575 0.943
C4 C5 #5 N6 64 63 40 0 129.559 130.865 -1.306 0.032 0.845
C5 N6 #6 H61 63 40 28 0 119.235 116.188 3.047 0.133 0.670
C5 N6 #6 H62 63 40 28 0 119.819 116.188 3.631 0.189 0.670
H61 N6 #6 H62 28 40 28 0 114.209 109.160 5.049 0.302 0.560
C4 C7 #7 O8 64 3 7 1 123.664 124.133 -0.469 0.005 1.071
C4 C7 #7 O9 64 3 6 1 112.418 111.993 0.425 0.005 1.267
O8 C7 #7 O9 7 3 6 0 123.917 124.425 -0.508 0.007 1.155
C7 O9 #9 C10 3 6 1 0 116.189 108.055 8.134 1.263 0.923
O9 C10 #10 C11 6 1 1 0 110.226 108.133 2.093 0.094 0.992
O9 C10 #10 H101 6 1 5 0 106.993 108.577 -1.584 0.043 0.781
O9 C10 #10 H102 6 1 5 0 111.383 108.577 2.806 0.132 0.781
C11 C10 #10 H101 1 1 5 0 109.580 110.549 -0.969 0.013 0.636
C11 C10 #10 H102 1 1 5 0 111.501 110.549 0.952 0.013 0.636
H101 C10 #10 H102 5 1 5 0 106.992 108.836 -1.844 0.039 0.516
C10 C11 #11 H111 1 1 5 0 110.545 110.549 -0.004 0.000 0.636
C10 C11 #11 H112 1 1 5 0 111.063 110.549 0.514 0.004 0.636
C10 C11 #11 H113 1 1 5 0 110.768 110.549 0.219 0.001 0.636
H111 C11 #11 H112 5 1 5 0 106.904 108.836 -1.932 0.043 0.516
H111 C11 #11 H113 5 1 5 0 108.834 108.836 -0.002 0.000 0.516
H112 C11 #11 H113 5 1 5 0 108.611 108.836 -0.225 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.4531
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 63 44 63 0 89.885 1.390 -0.008 -0.017 0.591
C5 S1 #1 C2 63 44 63 0 89.885 1.390 0.000 0.000 0.591
S1 C2 #2 N3 44 63 66 0 116.262 1.746 -0.008 -0.020 0.542
N3 C2 #2 S1 66 63 44 0 116.262 1.746 -0.001 -0.001 0.365
S1 C2 #2 H2 44 63 5 0 121.542 -4.599 -0.008 0.043 0.446
H2 C2 #2 S1 5 63 44 0 121.542 -4.599 0.002 0.000 -0.015
N3 C2 #2 H2 66 63 5 0 122.195 -2.939 -0.001 0.003 0.464
H2 C2 #2 N3 5 63 66 0 122.195 -2.939 0.002 -0.002 0.110
C2 N3 #3 C4 63 66 64 0 109.711 5.932 -0.001 -0.003 0.213
C4 N3 #3 C2 64 66 63 0 109.711 5.932 0.033 -0.085 -0.173
N3 C4 #4 C5 66 64 63 0 114.395 2.774 0.033 0.018 0.078
C5 C4 #4 N3 63 64 66 0 114.395 2.774 0.015 0.018 0.171
N3 C4 #4 C7 66 64 3 1 121.645 -0.176 0.033 -0.004 0.300
C7 C4 #4 N3 3 64 66 1 121.645 -0.176 0.036 -0.005 0.300
C5 C4 #4 C7 63 64 3 1 123.959 -0.931 0.015 -0.011 0.300
C7 C4 #4 C5 3 64 63 1 123.959 -0.931 0.036 -0.025 0.300
S1 C5 #5 C4 44 63 64 0 109.742 1.262 0.000 0.000 0.581
C4 C5 #5 S1 64 63 44 0 109.742 1.262 0.015 0.021 0.426
S1 C5 #5 N6 44 63 40 0 120.699 -5.182 0.000 -0.001 0.500
N6 C5 #5 S1 40 63 44 0 120.699 -5.182 0.005 -0.020 0.300
C4 C5 #5 N6 64 63 40 0 129.559 -1.306 0.015 -0.015 0.300
N6 C5 #5 C4 40 63 64 0 129.559 -1.306 0.005 -0.005 0.300
C5 N6 #6 H61 63 40 28 0 119.235 3.047 0.005 0.012 0.300
H61 N6 #6 C5 28 40 63 0 119.235 3.047 0.004 0.003 0.100
C5 N6 #6 H62 63 40 28 0 119.819 3.631 0.005 0.014 0.300
H62 N6 #6 C5 28 40 63 0 119.819 3.631 -0.003 -0.002 0.100
H61 N6 #6 H62 28 40 28 0 114.209 5.049 0.004 0.004 0.094
H62 N6 #6 H61 28 40 28 0 114.209 5.049 -0.003 -0.003 0.094
C4 C7 #7 O8 64 3 7 2 123.664 -0.469 0.036 -0.013 0.300
O8 C7 #7 C4 7 3 64 2 123.664 -0.469 0.007 -0.002 0.300
C4 C7 #7 O9 64 3 6 2 112.418 0.425 0.036 0.011 0.300
O9 C7 #7 C4 6 3 64 2 112.418 0.425 0.012 0.004 0.300
O8 C7 #7 O9 7 3 6 0 123.917 -0.508 0.007 -0.005 0.578
O9 C7 #7 O8 6 3 7 0 123.917 -0.508 0.012 -0.008 0.494
C7 O9 #9 C10 3 6 1 0 116.189 8.134 0.012 0.063 0.252
C10 O9 #9 C7 1 6 3 0 116.189 8.134 0.015 -0.047 -0.153
O9 C10 #10 C11 6 1 1 0 110.226 2.093 0.015 0.033 0.417
C11 C10 #10 O9 1 1 6 0 110.226 2.093 0.009 0.008 0.173
O9 C10 #10 H101 6 1 5 0 106.993 -1.584 0.015 -0.026 0.436
H101 C10 #10 O9 5 1 6 0 106.993 -1.584 0.002 0.000 0.013
O9 C10 #10 H102 6 1 5 0 111.383 2.806 0.015 0.046 0.436
H102 C10 #10 O9 5 1 6 0 111.383 2.806 0.003 0.000 0.013
C11 C10 #10 H101 1 1 5 0 109.580 -0.969 0.009 -0.005 0.227
H101 C10 #10 C11 5 1 1 0 109.580 -0.969 0.002 0.000 0.070
C11 C10 #10 H102 1 1 5 0 111.501 0.952 0.009 0.005 0.227
H102 C10 #10 C11 5 1 1 0 111.501 0.952 0.003 0.001 0.070
H101 C10 #10 H102 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115
H102 C10 #10 H101 5 1 5 0 106.992 -1.844 0.003 -0.002 0.115
C10 C11 #11 H111 1 1 5 0 110.545 -0.004 0.009 0.000 0.227
H111 C11 #11 C10 5 1 1 0 110.545 -0.004 0.002 0.000 0.070
C10 C11 #11 H112 1 1 5 0 111.063 0.514 0.009 0.003 0.227
H112 C11 #11 C10 5 1 1 0 111.063 0.514 0.002 0.000 0.070
C10 C11 #11 H113 1 1 5 0 110.768 0.219 0.009 0.001 0.227
H113 C11 #11 C10 5 1 1 0 110.768 0.219 0.001 0.000 0.070
H111 C11 #11 H112 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115
H112 C11 #11 H111 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115
H111 C11 #11 H113 5 1 5 0 108.834 -0.002 0.002 0.000 0.115
H113 C11 #11 H111 5 1 5 0 108.834 -0.002 0.001 0.000 0.115
H112 C11 #11 H113 5 1 5 0 108.611 -0.225 0.002 0.000 0.115
H113 C11 #11 H112 5 1 5 0 108.611 -0.225 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0188
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N3 H2 #19 44 63 66 5 0.143 0.000 0.055
S1 C2 H2 N3 #3 44 63 5 66 -0.150 0.000 0.055
N3 C2 H2 S1 #1 66 63 5 44 0.151 0.000 0.055
N3 C4 C5 C7 #7 66 64 63 3 0.395 0.000 0.040
N3 C4 C7 C5 #5 66 64 3 63 -0.423 0.000 0.040
C5 C4 C7 N3 #3 63 64 3 66 0.434 0.000 0.040
S1 C5 C4 N6 #6 44 63 64 40 0.163 0.000 0.050
S1 C5 N6 C4 #4 44 63 40 64 -0.179 0.000 0.050
C4 C5 N6 S1 #1 64 63 40 44 0.199 0.000 0.050
C5 N6 H61 H62 #13 63 40 28 28 -26.051 -0.104 -0.007
C5 N6 H62 H61 #12 63 40 28 28 26.213 -0.105 -0.007
H61 N6 H62 C5 #5 28 40 28 63 -24.846 -0.095 -0.007
C4 C7 O8 O9 #9 64 3 7 6 0.315 0.000 0.127
C4 C7 O9 O8 #8 64 3 6 7 -0.283 0.000 0.127
O8 C7 O9 C4 #4 7 3 6 64 0.315 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3029
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.283 0.000 0.000 7.000 0.000
S1 C5 #5 C4 #4 N3 44 63 64 66 0 -0.612 0.001 0.000 7.000 0.000
S1 C5 #5 C4 #4 C7 44 63 64 3 0 178.911 0.003 0.000 7.000 0.000
S1 C5 #5 N6 #6 H61 44 63 40 28 0 -167.082 0.180 0.000 3.600 0.000
S1 C5 #5 N6 #6 H62 44 63 40 28 0 -17.493 0.325 0.000 3.600 0.000
C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.622 0.001 0.000 7.000 0.000
C2 S1 #1 C5 #5 N6 63 44 63 40 0 -179.188 0.001 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 63 66 64 63 0 0.226 0.000 0.000 7.000 0.000
C2 N3 #3 C4 #4 C7 63 66 64 3 0 -179.310 0.001 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.544 0.001 0.000 7.000 0.000
N3 C4 #4 C5 #5 N6 66 64 63 40 0 179.176 0.001 0.000 7.000 0.000
N3 C4 #4 C7 #7 O8 66 64 3 7 1 175.189 0.018 0.000 2.500 0.000
N3 C4 #4 C7 #7 O9 66 64 3 6 1 -4.471 0.015 0.000 2.500 0.000
C4 N3 #3 C2 #2 H2 64 66 63 5 0 -179.886 0.000 0.000 7.000 0.000
C4 C5 #5 N6 #6 H61 64 63 40 28 0 13.149 0.186 0.000 3.600 0.000
C4 C5 #5 N6 #6 H62 64 63 40 28 0 162.739 0.317 0.000 3.600 0.000
C4 C7 #7 O9 #9 C10 64 3 6 1 2 179.657 0.000 0.000 5.500 0.000
C5 S1 #1 C2 #2 H2 63 44 63 5 0 179.624 0.000 0.000 7.000 0.000
C5 C4 #4 C7 #7 O8 63 64 3 7 1 -4.301 0.014 0.000 2.500 0.000
C5 C4 #4 C7 #7 O9 63 64 3 6 1 176.039 0.012 0.000 2.500 0.000
N6 C5 #5 C4 #4 C7 40 63 64 3 0 -1.301 0.004 0.000 7.000 0.000
C7 O9 #9 C10 #10 C11 3 6 1 1 0 86.318 -0.162 -0.547 0.000 0.320
C7 O9 #9 C10 #10 H101 3 6 1 5 0 -154.601 -0.088 0.572 0.000 -0.304
C7 O9 #9 C10 #10 H102 3 6 1 5 0 -37.997 0.421 0.572 0.000 -0.304
O8 C7 #7 O9 #9 C10 7 3 6 1 0 -0.002 -0.253 0.682 7.184 -0.935
O9 C10 #10 C11 #11 H111 6 1 1 5 0 55.930 0.229 -0.654 1.072 0.279
O9 C10 #10 C11 #11 H112 6 1 1 5 0 -62.566 0.368 -0.654 1.072 0.279
O9 C10 #10 C11 #11 H113 6 1 1 5 0 176.650 0.005 -0.654 1.072 0.279
H101 C10 #10 C11 #11 H111 5 1 1 5 0 -61.562 -0.862 0.284 -1.386 0.314
H101 C10 #10 C11 #11 H112 5 1 1 5 0 179.943 0.000 0.284 -1.386 0.314
H101 C10 #10 C11 #11 H113 5 1 1 5 0 59.158 -0.807 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H111 5 1 1 5 0 -179.823 0.000 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H112 5 1 1 5 0 61.682 -0.864 0.284 -1.386 0.314
H102 C10 #10 C11 #11 H113 5 1 1 5 0 -59.103 -0.805 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.7375
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
35.800 6.409 17.892 -11.482 31.141 -1.750
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N6 #6 C2 #2 3.746 -0.044 0.184 -0.228 -13.230 4.055 0.068
N6 #6 N3 #3 3.662 -0.069 0.101 -0.169 33.529 3.767 0.070
C7 #7 S1 #1 3.977 -0.112 0.256 -0.368 -3.988 4.198 0.129
C7 #7 C2 #2 3.606 0.017 0.323 -0.306 12.524 4.095 0.067
C7 #7 N6 #6 3.078 0.604 1.292 -0.688 -56.721 3.938 0.070
O8 #8 S1 #1 4.599 -0.075 0.021 -0.096 3.257 4.040 0.113
O8 #8 N3 #3 3.636 -0.072 0.056 -0.128 21.773 3.559 0.074
O8 #8 C5 #5 2.930 0.979 1.775 -0.796 -5.907 3.916 0.061
O8 #8 N6 #6 2.920 0.562 1.231 -0.670 56.347 3.717 0.070
O9 #9 S1 #1 4.860 -0.060 0.011 -0.071 2.327 4.057 0.117
O9 #9 C2 #2 4.023 -0.061 0.047 -0.109 -7.996 3.936 0.063
O9 #9 N3 #3 2.726 0.974 1.853 -0.880 21.805 3.590 0.074
O9 #9 C5 #5 3.673 -0.047 0.149 -0.197 -3.567 3.936 0.063
C10 #10 N3 #3 4.158 -0.053 0.021 -0.074 -12.491 3.795 0.067
C10 #10 C4 #4 3.678 -0.020 0.239 -0.260 2.641 4.075 0.067
C10 #10 O8 #8 2.698 1.710 2.821 -1.111 -14.463 3.747 0.067
C11 #11 C4 #4 4.395 -0.056 0.025 -0.081 0.000 4.075 0.067
C11 #11 C7 #7 3.141 0.468 1.078 -0.611 0.000 3.961 0.068
C11 #11 O8 #8 3.265 0.038 0.365 -0.326 0.000 3.747 0.067
H61 #12 C4 #4 2.754 0.152 0.399 -0.247 5.016 3.403 0.031
H61 #12 C7 #7 2.833 0.036 0.213 -0.177 37.139 3.299 0.033
H61 #12 O8 #8 2.287 -0.015 0.044 -0.058 -32.390 2.443 0.019
H62 #13 S1 #1 2.820 -0.030 0.026 -0.056 -2.777 2.793 0.030
H62 #13 C4 #4 3.357 -0.031 0.037 -0.068 4.129 3.403 0.031
H101 #14 C7 #7 3.236 -0.001 0.116 -0.117 0.000 3.633 0.027
H102 #15 C4 #4 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025
H102 #15 C7 #7 2.551 0.940 1.478 -0.539 0.000 3.633 0.027
H102 #15 O8 #8 2.436 0.640 1.136 -0.496 0.000 3.280 0.036
H111 #16 C7 #7 3.545 -0.027 0.038 -0.064 0.000 3.633 0.027
H111 #16 O9 #9 2.657 0.214 0.516 -0.303 0.000 3.325 0.035
H111 #16 H101 #14 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H111 #16 H102 #15 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H112 #17 C7 #7 2.951 0.124 0.336 -0.212 0.000 3.633 0.027
H112 #17 O8 #8 2.806 0.046 0.245 -0.200 0.000 3.280 0.036
H112 #17 O9 #9 2.716 0.143 0.406 -0.263 0.000 3.325 0.035
H112 #17 H101 #14 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H112 #17 H102 #15 2.538 0.028 0.148 -0.120 0.000 2.970 0.022
H113 #18 O9 #9 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H113 #18 H101 #14 2.488 0.050 0.187 -0.136 0.000 2.970 0.022
H113 #18 H102 #15 2.517 0.037 0.163 -0.127 0.000 2.970 0.022
H2 #19 C4 #4 3.252 0.029 0.163 -0.134 1.597 3.793 0.025
H2 #19 C5 #5 3.482 -0.014 0.072 -0.086 1.311 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINOPROPENENITRILE (AT 97DEG.K) 981051410
New Structure Name/Conformational Index: DESYOP
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N11 #1 NSP N21 #2 NC=C C11 #3 CSP C21 #4 C=C
C31 #5 C=C H211 #6 HNCC H221 #7 HNCC H311 #8 HC
H321 #9 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N11 #1 42 N21 #2 40 C11 #3 4 C21 #4 2
C31 #5 2 H211 #6 28 H221 #7 28 H311 #8 5
H321 #9 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N11 #1 0.000 N21 #2 0.000 C11 #3 0.000 C21 #4 0.000
C31 #5 0.000 H211 #6 0.000 H221 #7 0.000 H311 #8 0.000
H321 #9 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N11 #1 -0.557 N21 #2 -0.900 C11 #3 0.492 C21 #4 0.165
C31 #5 -0.300 H211 #6 0.400 H221 #7 0.400 H311 #8 0.150
H321 #9 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 26.36674
Bond Stretching 0.26903
Angle Bending 0.66103
Out-of-Plane Bending -0.88101
Stretch-Bend 0.02421
Bond Torsion
Rotatable Bonds 1.97944
Ring Bonds 0.00000
Total Torsion 1.97944
Nonbonded
vdW Repulsion 5.21335
vdW Attraction -2.94814
Net vdW 2.26521
Electrostatic 22.04883
RMS gradient = 5.29E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N11 #1 C11 #3 42 4 0 1.161 1.160 0.001 0.001 16.582
N21 #2 C21 #4 40 2 0 1.380 1.370 0.010 0.043 6.110
N21 #2 H211 #6 40 28 0 1.019 1.018 0.001 0.001 6.576
N21 #2 H221 #7 40 28 0 1.016 1.018 -0.002 0.001 6.576
C11 #3 C21 #4 4 2 1 1.437 1.415 0.022 0.197 5.657
C21 #4 C31 #5 2 2 0 1.338 1.333 0.005 0.020 9.505
C31 #5 H311 #8 2 5 0 1.084 1.083 0.001 0.001 5.170
C31 #5 H321 #9 2 5 0 1.087 1.083 0.004 0.005 5.170
TOTAL BOND STRAIN ENERGY = 0.2690
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 N21 #2 H211 2 40 28 0 113.739 111.053 2.686 0.119 0.767
C21 N21 #2 H221 2 40 28 0 113.807 111.053 2.754 0.125 0.767
H211 N21 #2 H221 28 40 28 0 112.569 109.160 3.409 0.139 0.560
N11 C11 #3 C21 42 4 2 1 178.677 180.000 -1.323 0.018 0.474
N21 C21 #4 C11 40 2 4 1 115.676 114.355 1.321 0.041 1.083
N21 C21 #4 C31 40 2 2 0 123.821 126.830 -3.009 0.157 0.773
C11 C21 #4 C31 4 2 2 1 120.502 121.053 -0.551 0.006 0.902
C21 C31 #5 H311 2 2 5 0 121.457 121.004 0.453 0.002 0.535
C21 C31 #5 H321 2 2 5 0 121.504 121.004 0.500 0.003 0.535
H311 C31 #5 H321 5 2 5 0 117.034 119.523 -2.489 0.050 0.365
TOTAL ANGLE STRAIN ENERGY = 0.6610
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 N21 #2 H211 2 40 28 0 113.739 2.686 0.010 0.023 0.342
H211 N21 #2 C21 28 40 2 0 113.739 2.686 0.001 0.001 0.156
C21 N21 #2 H221 2 40 28 0 113.807 2.754 0.010 0.024 0.342
H221 N21 #2 C21 28 40 2 0 113.807 2.754 -0.002 -0.002 0.156
H211 N21 #2 H221 28 40 28 0 112.569 3.409 0.001 0.001 0.094
H221 N21 #2 H211 28 40 28 0 112.569 3.409 -0.002 -0.001 0.094
N21 C21 #4 C11 40 2 4 1 115.676 1.321 0.010 0.010 0.300
C11 C21 #4 N21 4 2 40 1 115.676 1.321 0.022 0.022 0.300
N21 C21 #4 C31 40 2 2 0 123.821 -3.009 0.010 -0.030 0.390
C31 C21 #4 N21 2 2 40 0 123.821 -3.009 0.005 -0.012 0.289
C11 C21 #4 C31 4 2 2 2 120.502 -0.551 0.022 -0.009 0.300
C31 C21 #4 C11 2 2 4 2 120.502 -0.551 0.005 -0.002 0.300
C21 C31 #5 H311 2 2 5 0 121.457 0.453 0.005 0.001 0.207
H311 C31 #5 C21 5 2 2 0 121.457 0.453 0.001 0.000 0.157
C21 C31 #5 H321 2 2 5 0 121.504 0.500 0.005 0.001 0.207
H321 C31 #5 C21 5 2 2 0 121.504 0.500 0.004 0.001 0.157
H311 C31 #5 H321 5 2 5 0 117.034 -2.489 0.001 -0.001 0.140
H321 C31 #5 H311 5 2 5 0 117.034 -2.489 0.004 -0.003 0.140
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0242
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C21 N21 H211 H221 #7 2 40 28 28 43.906 -0.296 -0.007
C21 N21 H221 H211 #6 2 40 28 28 -43.935 -0.296 -0.007
H211 N21 H221 C21 #4 28 40 28 2 43.428 -0.289 -0.007
N21 C21 C11 C31 #5 40 2 4 2 -0.377 0.000 0.020
N21 C21 C31 C11 #3 40 2 2 4 0.409 0.000 0.020
C11 C21 C31 N21 #2 4 2 2 40 -0.395 0.000 0.020
C21 C31 H311 H321 #9 2 2 5 5 -0.774 0.000 0.006
C21 C31 H321 H311 #8 2 2 5 5 0.774 0.000 0.006
H311 C31 H321 C21 #4 5 2 5 2 -0.741 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8810
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N21 C21 #4 C31 #5 H311 40 2 2 5 0 0.934 0.003 0.000 12.000 0.000
N21 C21 #4 C31 #5 H321 40 2 2 5 0 -179.974 0.000 0.000 12.000 0.000
C11 C21 #4 N21 #2 H211 4 2 40 28 2 -26.834 0.734 0.000 3.600 0.000
C11 C21 #4 N21 #2 H221 4 2 40 28 2 -157.548 0.525 0.000 3.600 0.000
C11 C21 #4 C31 #5 H311 4 2 2 5 0 -179.541 0.001 0.000 12.000 0.000
C11 C21 #4 C31 #5 H321 4 2 2 5 0 -0.449 0.001 0.000 12.000 0.000
C31 C21 #4 N21 #2 H211 2 2 40 28 0 152.712 0.562 0.000 3.756 -0.530
C31 C21 #4 N21 #2 H221 2 2 40 28 0 21.998 0.154 0.000 3.756 -0.530
TOTAL TORSION STRAIN ENERGY = 1.9794
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
26.293 2.265 5.213 -2.948 22.049 1.979
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N21 #2 N11 #1 3.424 0.019 0.350 -0.331 35.943 3.890 0.072
C31 #5 N11 #1 3.479 0.078 0.445 -0.368 11.793 4.055 0.068
H211 #6 C11 #3 2.493 0.617 1.073 -0.456 19.278 3.384 0.032
H211 #6 C31 #5 3.222 -0.027 0.063 -0.090 -9.135 3.403 0.031
H221 #7 C11 #3 3.255 -0.030 0.052 -0.081 14.835 3.384 0.032
H221 #7 C31 #5 2.571 0.442 0.827 -0.385 -11.402 3.403 0.031
H311 #8 N21 #2 2.682 0.442 0.816 -0.374 -12.308 3.563 0.030
H311 #8 C11 #3 3.409 -0.009 0.086 -0.096 5.315 3.763 0.025
H311 #8 H221 #7 2.448 0.008 0.108 -0.100 7.977 2.792 0.021
H321 #9 N11 #1 3.491 -0.029 0.039 -0.068 -7.837 3.563 0.030
H321 #9 N21 #2 3.384 -0.026 0.057 -0.083 -9.792 3.563 0.030
H321 #9 C11 #3 2.654 0.816 1.294 -0.478 6.798 3.763 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB 981051410
New Structure Name/Conformational Index: DEWHOC
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 6
PI PAIR ON O OR S 7
SUBRING 2 has 4 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 3 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=C N2 #2 N=C O1 #3 OC=O O2 #4 O=CO
O3 #5 O=CR O4 #6 OC=C O5 #7 OC=C C1 #8 COO
C2 #9 C=N C3 #10 C=OR C4 #11 CB C5 #12 CB
C6 #13 CB C7 #14 CR C8 #15 CB C9 #16 CB
C10 #17 CB C11 #18 CR C12 #19 CR H1 #20 HOCO
H5 #21 HC H71 #22 HC H72 #23 HC H9 #24 HC
H111 #25 HC H112 #26 HC H121 #27 HC H122 #28 HC
H123 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 40 N2 #2 9 O1 #3 6 O2 #4 7
O3 #5 7 O4 #6 6 O5 #7 6 C1 #8 3
C2 #9 3 C3 #10 3 C4 #11 37 C5 #12 37
C6 #13 37 C7 #14 1 C8 #15 37 C9 #16 37
C10 #17 37 C11 #18 1 C12 #19 1 H1 #20 24
H5 #21 5 H71 #22 5 H72 #23 5 H9 #24 5
H111 #25 5 H112 #26 5 H121 #27 5 H122 #28 5
H123 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000
C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000
C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000
H5 #21 0.000 H71 #22 0.000 H72 #23 0.000 H9 #24 0.000
H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000
H123 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.427 N2 #2 -0.492 O1 #3 -0.650 O2 #4 -0.570
O3 #5 -0.570 O4 #6 -0.363 O5 #7 -0.363 C1 #8 0.720
C2 #9 0.450 C3 #10 0.484 C4 #11 0.086 C5 #12 -0.150
C6 #13 0.083 C7 #14 0.560 C8 #15 0.083 C9 #16 -0.150
C10 #17 0.100 C11 #18 0.369 C12 #19 0.000 H1 #20 0.500
H5 #21 0.150 H71 #22 0.000 H72 #23 0.000 H9 #24 0.150
H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000
H123 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 87.84015
Bond Stretching 3.21869
Angle Bending 20.66047
Out-of-Plane Bending -0.01243
Stretch-Bend 0.83020
Bond Torsion
Rotatable Bonds -0.85918
Ring Bonds 1.78619
Total Torsion 0.92701
Nonbonded
vdW Repulsion 67.33161
vdW Attraction -33.81965
Net vdW 33.51197
Electrostatic 28.70425
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 40 9 0 1.369 1.352 0.017 0.084 4.382
N1 #1 C10 #17 40 37 0 1.403 1.398 0.005 0.010 6.168
N1 #1 C11 #18 40 1 0 1.471 1.446 0.025 0.211 4.922
N2 #2 C2 #9 9 3 0 1.302 1.290 0.012 0.094 10.077
O1 #3 C1 #8 6 3 0 1.344 1.355 -0.011 0.053 5.801
O1 #3 H1 #20 6 24 0 0.988 0.981 0.007 0.028 7.403
O2 #4 C1 #8 7 3 0 1.218 1.222 -0.004 0.013 12.950
O3 #5 C3 #10 7 3 0 1.226 1.222 0.004 0.014 12.950
O4 #6 C6 #13 6 37 0 1.358 1.376 -0.018 0.136 5.614
O4 #6 C7 #14 6 1 0 1.443 1.418 0.025 0.223 5.047
O5 #7 C7 #14 6 1 0 1.444 1.418 0.026 0.228 5.047
O5 #7 C8 #15 6 37 0 1.360 1.376 -0.016 0.103 5.614
C1 #8 C2 #9 3 3 1 1.537 1.489 0.048 0.658 4.418
C2 #9 C3 #10 3 3 1 1.494 1.489 0.005 0.009 4.418
C3 #10 C4 #11 3 37 1 1.460 1.457 0.003 0.003 4.488
C4 #11 C5 #12 37 37 0 1.403 1.374 0.029 0.317 5.573
C4 #11 C10 #17 37 37 0 1.412 1.374 0.038 0.532 5.573
C5 #12 C6 #13 37 37 0 1.372 1.374 -0.002 0.001 5.573
C5 #12 H5 #21 37 5 0 1.085 1.084 0.001 0.000 5.306
C6 #13 C8 #15 37 37 0 1.372 1.374 -0.002 0.002 5.573
C7 #14 H71 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #14 H72 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #15 C9 #16 37 37 0 1.384 1.374 0.010 0.037 5.573
C9 #16 C10 #17 37 37 0 1.406 1.374 0.032 0.390 5.573
C9 #16 H9 #24 37 5 0 1.083 1.084 -0.001 0.000 5.306
C11 #18 C12 #19 1 1 0 1.521 1.508 0.013 0.053 4.258
C11 #18 H111 #25 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #18 H112 #26 1 5 0 1.098 1.093 0.005 0.008 4.766
C12 #19 H121 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #19 H122 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #19 H123 #29 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 3.2187
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C10 9 40 37 0 123.055 112.751 10.304 2.670 1.236
N2 N1 #1 C11 9 40 1 0 114.177 113.198 0.979 0.025 1.203
C10 N1 #1 C11 37 40 1 0 122.306 107.349 14.957 3.668 0.835
N1 N2 #2 C2 40 9 3 0 120.962 109.440 11.522 3.653 1.365
C1 O1 #3 H1 3 6 24 0 114.530 111.948 2.582 0.084 0.583
C6 O4 #6 C7 37 6 1 0 100.941 102.846 -1.905 0.087 1.075
C7 O5 #7 C8 1 6 37 0 100.958 102.846 -1.888 0.085 1.075
O1 C1 #8 O2 6 3 7 0 122.953 124.425 -1.472 0.055 1.155
O1 C1 #8 C2 6 3 3 1 114.937 103.030 11.907 2.665 0.935
O2 C1 #8 C2 7 3 3 1 122.109 117.024 5.085 0.502 0.919
N2 C2 #9 C1 9 3 3 1 117.610 115.704 1.906 0.082 1.050
N2 C2 #9 C3 9 3 3 1 120.718 115.704 5.014 0.558 1.050
C1 C2 #9 C3 3 3 3 2 121.672 121.775 -0.103 0.000 0.822
O3 C3 #10 C2 7 3 3 1 118.318 117.024 1.294 0.033 0.919
O3 C3 #10 C4 7 3 37 1 123.511 119.968 3.543 0.197 0.734
C2 C3 #10 C4 3 3 37 2 118.170 114.949 3.221 0.207 0.932
C3 C4 #11 C5 3 37 37 1 119.703 114.475 5.228 0.461 0.798
C3 C4 #11 C10 3 37 37 1 116.897 114.475 2.422 0.101 0.798
C5 C4 #11 C10 37 37 37 0 123.400 119.977 3.423 0.168 0.669
C4 C5 #12 C6 37 37 37 0 116.915 119.977 -3.062 0.140 0.669
C4 C5 #12 H5 37 37 5 0 122.026 120.571 1.455 0.026 0.563
C6 C5 #12 H5 37 37 5 0 121.059 120.571 0.488 0.003 0.563
O4 C6 #13 C5 6 37 37 0 126.080 116.495 9.585 1.819 0.968
O4 C6 #13 C8 6 37 37 0 112.562 116.495 -3.933 0.337 0.968
C5 C6 #13 C8 37 37 37 0 121.358 119.977 1.381 0.028 0.669
O4 C7 #14 O5 6 1 6 0 113.194 111.368 1.826 0.083 1.156
O4 C7 #14 H71 6 1 5 0 108.692 108.577 0.115 0.000 0.781
O4 C7 #14 H72 6 1 5 0 108.693 108.577 0.116 0.000 0.781
O5 C7 #14 H71 6 1 5 0 108.683 108.577 0.106 0.000 0.781
O5 C7 #14 H72 6 1 5 0 108.683 108.577 0.106 0.000 0.781
H71 C7 #14 H72 5 1 5 0 108.815 108.836 -0.021 0.000 0.516
O5 C8 #15 C6 6 37 37 0 112.345 116.495 -4.150 0.376 0.968
O5 C8 #15 C9 6 37 37 0 125.521 116.495 9.026 1.620 0.968
C6 C8 #15 C9 37 37 37 0 122.134 119.977 2.157 0.067 0.669
C8 C9 #16 C10 37 37 37 0 119.265 119.977 -0.712 0.007 0.669
C8 C9 #16 H9 37 37 5 0 118.158 120.571 -2.413 0.073 0.563
C10 C9 #16 H9 37 37 5 0 122.576 120.571 2.005 0.049 0.563
N1 C10 #17 C4 40 37 37 0 119.825 121.633 -1.808 0.076 1.045
N1 C10 #17 C9 40 37 37 0 123.243 121.633 1.610 0.059 1.045
C4 C10 #17 C9 37 37 37 0 116.928 119.977 -3.049 0.139 0.669
N1 C11 #18 C12 40 1 1 0 111.033 108.678 2.355 0.135 1.130
N1 C11 #18 H111 40 1 5 0 111.655 109.870 1.785 0.050 0.719
N1 C11 #18 H112 40 1 5 0 109.166 109.870 -0.704 0.008 0.719
C12 C11 #18 H111 1 1 5 0 111.003 110.549 0.454 0.003 0.636
C12 C11 #18 H112 1 1 5 0 108.566 110.549 -1.983 0.056 0.636
H111 C11 #18 H112 5 1 5 0 105.194 108.836 -3.642 0.154 0.516
C11 C12 #19 H121 1 1 5 0 110.217 110.549 -0.332 0.002 0.636
C11 C12 #19 H122 1 1 5 0 111.654 110.549 1.105 0.017 0.636
C11 C12 #19 H123 1 1 5 0 111.003 110.549 0.454 0.003 0.636
H121 C12 #19 H122 5 1 5 0 108.044 108.836 -0.792 0.007 0.516
H121 C12 #19 H123 5 1 5 0 108.098 108.836 -0.738 0.006 0.516
H122 C12 #19 H123 5 1 5 0 107.691 108.836 -1.145 0.015 0.516
TOTAL ANGLE STRAIN ENERGY = 20.6605
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C10 9 40 37 0 123.055 10.304 0.017 0.129 0.300
C10 N1 #1 N2 37 40 9 0 123.055 10.304 0.005 0.036 0.300
N2 N1 #1 C11 9 40 1 0 114.177 0.979 0.017 0.012 0.300
C11 N1 #1 N2 1 40 9 0 114.177 0.979 0.025 0.018 0.300
C10 N1 #1 C11 37 40 1 0 122.306 14.957 0.005 0.103 0.590
C11 N1 #1 C10 1 40 37 0 122.306 14.957 0.025 0.144 0.153
N1 N2 #2 C2 40 9 3 0 120.962 11.522 0.017 0.144 0.300
C2 N2 #2 N1 3 9 40 0 120.962 11.522 0.012 0.100 0.300
C1 O1 #3 H1 3 6 24 0 114.530 2.582 -0.011 -0.015 0.215
H1 O1 #3 C1 24 6 3 0 114.530 2.582 0.007 0.003 0.064
C6 O4 #6 C7 37 6 1 0 100.941 -1.905 -0.018 0.032 0.375
C7 O4 #6 C6 1 6 37 0 100.941 -1.905 0.025 -0.020 0.163
C7 O5 #7 C8 1 6 37 0 100.958 -1.888 0.026 -0.020 0.163
C8 O5 #7 C7 37 6 1 0 100.958 -1.888 -0.016 0.028 0.375
O1 C1 #8 O2 6 3 7 0 122.953 -1.472 -0.011 0.020 0.494
O2 C1 #8 O1 7 3 6 0 122.953 -1.472 -0.004 0.008 0.578
O1 C1 #8 C2 6 3 3 1 114.937 11.907 -0.011 -0.222 0.668
C2 C1 #8 O1 3 3 6 1 114.937 11.907 0.048 0.094 0.066
O2 C1 #8 C2 7 3 3 1 122.109 5.085 -0.004 -0.041 0.866
C2 C1 #8 O2 3 3 7 1 122.109 5.085 0.048 -0.057 -0.093
N2 C2 #9 C1 9 3 3 1 117.610 1.906 0.012 0.017 0.300
C1 C2 #9 N2 3 3 9 1 117.610 1.906 0.048 0.068 0.300
N2 C2 #9 C3 9 3 3 1 120.718 5.014 0.012 0.044 0.300
C3 C2 #9 N2 3 3 9 1 120.718 5.014 0.005 0.021 0.300
C1 C2 #9 C3 3 3 3 3 121.672 -0.103 0.048 -0.004 0.300
C3 C2 #9 C1 3 3 3 3 121.672 -0.103 0.005 0.000 0.300
O3 C3 #10 C2 7 3 3 1 118.318 1.294 0.004 0.011 0.866
C2 C3 #10 O3 3 3 7 1 118.318 1.294 0.005 -0.002 -0.093
O3 C3 #10 C4 7 3 37 2 123.511 3.543 0.004 0.025 0.707
C4 C3 #10 O3 37 3 7 2 123.511 3.543 0.003 0.000 0.007
C2 C3 #10 C4 3 3 37 3 118.170 3.221 0.005 0.013 0.300
C4 C3 #10 C2 37 3 3 3 118.170 3.221 0.003 0.007 0.300
C3 C4 #11 C5 3 37 37 1 119.703 5.228 0.003 0.007 0.179
C5 C4 #11 C3 37 37 3 1 119.703 5.228 0.029 0.083 0.217
C3 C4 #11 C10 3 37 37 1 116.897 2.422 0.003 0.003 0.179
C10 C4 #11 C3 37 37 3 1 116.897 2.422 0.038 0.050 0.217
C5 C4 #11 C10 37 37 37 0 123.400 3.423 0.029 -0.102 -0.411
C10 C4 #11 C5 37 37 37 0 123.400 3.423 0.038 -0.134 -0.411
C4 C5 #12 C6 37 37 37 0 116.915 -3.062 0.029 0.092 -0.411
C6 C5 #12 C4 37 37 37 0 116.915 -3.062 -0.002 -0.005 -0.411
C4 C5 #12 H5 37 37 5 0 122.026 1.455 0.029 0.026 0.250
H5 C5 #12 C4 5 37 37 0 122.026 1.455 0.001 0.001 0.279
C6 C5 #12 H5 37 37 5 0 121.059 0.488 -0.002 -0.001 0.250
H5 C5 #12 C6 5 37 37 0 121.059 0.488 0.001 0.000 0.279
O4 C6 #13 C5 6 37 37 0 126.080 9.585 -0.018 -0.360 0.830
C5 C6 #13 O4 37 37 6 0 126.080 9.585 -0.002 -0.014 0.339
O4 C6 #13 C8 6 37 37 0 112.562 -3.933 -0.018 0.148 0.830
C8 C6 #13 O4 37 37 6 0 112.562 -3.933 -0.002 0.007 0.339
C5 C6 #13 C8 37 37 37 0 121.358 1.381 -0.002 0.002 -0.411
C8 C6 #13 C5 37 37 37 0 121.358 1.381 -0.002 0.003 -0.411
O4 C7 #14 O5 6 1 6 0 113.194 1.826 0.025 0.037 0.320
O5 C7 #14 O4 6 1 6 0 113.194 1.826 0.026 0.038 0.320
O4 C7 #14 H71 6 1 5 0 108.692 0.115 0.025 0.003 0.436
H71 C7 #14 O4 5 1 6 0 108.692 0.115 0.003 0.000 0.013
O4 C7 #14 H72 6 1 5 0 108.693 0.116 0.025 0.003 0.436
H72 C7 #14 O4 5 1 6 0 108.693 0.116 0.003 0.000 0.013
O5 C7 #14 H71 6 1 5 0 108.683 0.106 0.026 0.003 0.436
H71 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013
O5 C7 #14 H72 6 1 5 0 108.683 0.106 0.026 0.003 0.436
H72 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013
H71 C7 #14 H72 5 1 5 0 108.815 -0.021 0.003 0.000 0.115
H72 C7 #14 H71 5 1 5 0 108.815 -0.021 0.003 0.000 0.115
O5 C8 #15 C6 6 37 37 0 112.345 -4.150 -0.016 0.136 0.830
C6 C8 #15 O5 37 37 6 0 112.345 -4.150 -0.002 0.007 0.339
O5 C8 #15 C9 6 37 37 0 125.521 9.026 -0.016 -0.296 0.830
C9 C8 #15 O5 37 37 6 0 125.521 9.026 0.010 0.075 0.339
C6 C8 #15 C9 37 37 37 0 122.134 2.157 -0.002 0.004 -0.411
C9 C8 #15 C6 37 37 37 0 122.134 2.157 0.010 -0.022 -0.411
C8 C9 #16 C10 37 37 37 0 119.265 -0.712 0.010 0.007 -0.411
C10 C9 #16 C8 37 37 37 0 119.265 -0.712 0.032 0.024 -0.411
C8 C9 #16 H9 37 37 5 0 118.158 -2.413 0.010 -0.015 0.250
H9 C9 #16 C8 5 37 37 0 118.158 -2.413 -0.001 0.001 0.279
C10 C9 #16 H9 37 37 5 0 122.576 2.005 0.032 0.041 0.250
H9 C9 #16 C10 5 37 37 0 122.576 2.005 -0.001 -0.001 0.279
N1 C10 #17 C4 40 37 37 0 119.825 -1.808 0.005 -0.019 0.901
C4 C10 #17 N1 37 37 40 0 119.825 -1.808 0.038 -0.074 0.429
N1 C10 #17 C9 40 37 37 0 123.243 1.610 0.005 0.017 0.901
C9 C10 #17 N1 37 37 40 0 123.243 1.610 0.032 0.056 0.429
C4 C10 #17 C9 37 37 37 0 116.928 -3.049 0.038 0.119 -0.411
C9 C10 #17 C4 37 37 37 0 116.928 -3.049 0.032 0.101 -0.411
N1 C11 #18 C12 40 1 1 0 111.033 2.355 0.025 0.044 0.300
C12 C11 #18 N1 1 1 40 0 111.033 2.355 0.013 0.024 0.300
N1 C11 #18 H111 40 1 5 0 111.655 1.785 0.025 0.038 0.335
H111 C11 #18 N1 5 1 40 0 111.655 1.785 0.002 0.000 0.023
N1 C11 #18 H112 40 1 5 0 109.166 -0.704 0.025 -0.015 0.335
H112 C11 #18 N1 5 1 40 0 109.166 -0.704 0.005 0.000 0.023
C12 C11 #18 H111 1 1 5 0 111.003 0.454 0.013 0.003 0.227
H111 C11 #18 C12 5 1 1 0 111.003 0.454 0.002 0.000 0.070
C12 C11 #18 H112 1 1 5 0 108.566 -1.983 0.013 -0.015 0.227
H112 C11 #18 C12 5 1 1 0 108.566 -1.983 0.005 -0.002 0.070
H111 C11 #18 H112 5 1 5 0 105.194 -3.642 0.002 -0.002 0.115
H112 C11 #18 H111 5 1 5 0 105.194 -3.642 0.005 -0.005 0.115
C11 C12 #19 H121 1 1 5 0 110.217 -0.332 0.013 -0.003 0.227
H121 C12 #19 C11 5 1 1 0 110.217 -0.332 0.001 0.000 0.070
C11 C12 #19 H122 1 1 5 0 111.654 1.105 0.013 0.008 0.227
H122 C12 #19 C11 5 1 1 0 111.654 1.105 0.001 0.000 0.070
C11 C12 #19 H123 1 1 5 0 111.003 0.454 0.013 0.003 0.227
H123 C12 #19 C11 5 1 1 0 111.003 0.454 0.002 0.000 0.070
H121 C12 #19 H122 5 1 5 0 108.044 -0.792 0.001 0.000 0.115
H122 C12 #19 H121 5 1 5 0 108.044 -0.792 0.001 0.000 0.115
H121 C12 #19 H123 5 1 5 0 108.098 -0.738 0.001 0.000 0.115
H123 C12 #19 H121 5 1 5 0 108.098 -0.738 0.002 0.000 0.115
H122 C12 #19 H123 5 1 5 0 107.691 -1.145 0.001 0.000 0.115
H123 C12 #19 H122 5 1 5 0 107.691 -1.145 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8302
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C10 C11 #18 9 40 37 1 6.965 -0.005 -0.005
N2 N1 C11 C10 #17 9 40 1 37 -6.396 -0.004 -0.005
C10 N1 C11 N2 #2 37 40 1 9 6.907 -0.005 -0.005
O1 C1 O2 C2 #9 6 3 7 3 0.000 0.000 0.127
O1 C1 C2 O2 #4 6 3 3 7 0.000 0.000 0.127
O2 C1 C2 O1 #3 7 3 3 6 0.000 0.000 0.127
N2 C2 C1 C3 #10 9 3 3 3 0.159 0.000 0.130
N2 C2 C3 C1 #8 9 3 3 3 -0.164 0.000 0.130
C1 C2 C3 N2 #2 3 3 3 9 0.166 0.000 0.130
O3 C3 C2 C4 #11 7 3 3 37 -0.330 0.000 0.130
O3 C3 C4 C2 #9 7 3 37 3 0.349 0.000 0.130
C2 C3 C4 O3 #5 3 3 37 7 -0.330 0.000 0.130
C3 C4 C5 C10 #17 3 37 37 37 0.000 0.000 0.027
C3 C4 C10 C5 #12 3 37 37 37 0.000 0.000 0.027
C5 C4 C10 C3 #10 37 37 37 3 0.000 0.000 0.027
C4 C5 C6 H5 #21 37 37 37 5 -0.064 0.000 0.015
C4 C5 H5 C6 #13 37 37 5 37 0.067 0.000 0.015
C6 C5 H5 C4 #11 37 37 5 37 -0.067 0.000 0.015
O4 C6 C5 C8 #15 6 37 37 37 0.000 0.000 0.048
O4 C6 C8 C5 #12 6 37 37 37 0.000 0.000 0.048
C5 C6 C8 O4 #6 37 37 37 6 0.000 0.000 0.048
O5 C8 C6 C9 #16 6 37 37 37 0.000 0.000 0.048
O5 C8 C9 C6 #13 6 37 37 37 0.000 0.000 0.048
C6 C8 C9 O5 #7 37 37 37 6 0.000 0.000 0.048
C8 C9 C10 H9 #24 37 37 37 5 -0.134 0.000 0.015
C8 C9 H9 C10 #17 37 37 5 37 0.133 0.000 0.015
C10 C9 H9 C8 #15 37 37 5 37 -0.139 0.000 0.015
N1 C10 C4 C9 #16 40 37 37 37 -0.671 0.000 0.046
N1 C10 C9 C4 #11 40 37 37 37 0.696 0.000 0.046
C4 C10 C9 N1 #1 37 37 37 40 -0.653 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0124
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C2 #9 C1 40 9 3 3 0 -179.830 0.000 0.000 16.000 0.000
N1 N2 #2 C2 #9 C3 40 9 3 3 0 0.356 0.001 0.000 16.000 0.000
N1 C10 #17 C4 #11 C3 40 37 37 3 0 -0.844 0.002 0.000 7.000 0.000
N1 C10 #17 C4 #11 C5 40 37 37 37 0 179.112 0.002 0.000 7.000 0.000
N1 C10 #17 C9 #16 C8 40 37 37 37 0 -179.249 0.001 0.000 7.000 0.000
N1 C10 #17 C9 #16 H9 40 37 37 5 0 0.911 0.002 0.000 7.000 0.000
N1 C11 #18 C12 #19 H121 40 1 1 5 0 -178.124 0.001 0.000 0.000 0.300
N1 C11 #18 C12 #19 H122 40 1 1 5 0 61.786 0.001 0.000 0.000 0.300
N1 C11 #18 C12 #19 H123 40 1 1 5 0 -58.389 0.001 0.000 0.000 0.300
N2 N1 #1 C10 #17 C4 9 40 37 37 0 5.858 0.042 0.000 4.000 0.000
N2 N1 #1 C10 #17 C9 9 40 37 37 0 -174.944 0.031 0.000 4.000 0.000
N2 N1 #1 C11 #18 C12 9 40 1 1 0 89.187 0.120 0.000 0.000 0.250
N2 N1 #1 C11 #18 H111 9 40 1 5 0 -146.352 0.149 0.000 0.000 0.250
N2 N1 #1 C11 #18 H112 9 40 1 5 0 -30.469 0.122 0.000 0.000 0.250
N2 C2 #9 C1 #8 O1 9 3 3 6 1 174.991 0.005 0.000 0.600 0.000
N2 C2 #9 C1 #8 O2 9 3 3 7 1 -4.981 0.005 0.000 0.600 0.000
N2 C2 #9 C3 #10 O3 9 3 3 7 1 -176.006 0.003 0.000 0.600 0.000
N2 C2 #9 C3 #10 C4 9 3 3 37 1 4.368 0.003 0.000 0.600 0.000
O1 C1 #8 C2 #9 C3 6 3 3 3 1 -5.197 0.005 0.000 0.600 0.000
O2 C1 #8 O1 #3 H1 7 3 6 24 0 -178.439 0.005 1.662 6.152 -0.058
O2 C1 #8 C2 #9 C3 7 3 3 3 1 174.832 0.005 0.000 0.600 0.000
O3 C3 #10 C2 #9 C1 7 3 3 3 1 4.187 0.003 0.000 0.600 0.000
O3 C3 #10 C4 #11 C5 7 3 37 37 1 -3.485 0.008 0.000 2.256 0.000
O3 C3 #10 C4 #11 C10 7 3 37 37 1 176.472 0.009 0.000 2.256 0.000
O4 C6 #13 C5 #12 C4 6 37 37 37 0 179.893 0.000 0.000 7.000 0.000
O4 C6 #13 C5 #12 H5 6 37 37 5 0 -0.033 0.000 0.000 7.000 0.000
O4 C6 #13 C8 #15 O5 6 37 37 6 0 -0.005 0.000 0.000 7.000 0.000
O4 C6 #13 C8 #15 C9 6 37 37 37 0 179.944 0.000 0.000 7.000 0.000
O4 C7 #14 O5 #7 C8 6 1 6 37 5 -0.035 0.400 0.000 -0.200 0.400
O5 C7 #14 O4 #6 C6 6 1 6 37 5 0.032 0.400 0.000 -0.200 0.400
O5 C8 #15 C6 #13 C5 6 37 37 37 0 179.976 0.000 0.000 7.000 0.000
O5 C8 #15 C9 #16 C10 6 37 37 37 0 -179.923 0.000 0.000 7.000 0.000
O5 C8 #15 C9 #16 H9 6 37 37 5 0 -0.076 0.000 0.000 7.000 0.000
C1 C2 #9 C3 #10 C4 3 3 3 37 1 -175.438 0.004 0.000 0.600 0.000
C2 N2 #2 N1 #1 C10 3 9 40 37 0 -5.628 0.035 0.000 3.600 0.000
C2 N2 #2 N1 #1 C11 3 9 40 1 0 -177.989 0.004 0.000 3.600 0.000
C2 C1 #8 O1 #3 H1 3 3 6 24 2 1.590 1.760 1.663 4.073 0.094
C2 C3 #10 C4 #11 C5 3 3 37 37 1 176.120 0.011 0.000 2.500 0.000
C2 C3 #10 C4 #11 C10 3 3 37 37 1 -3.924 0.012 0.000 2.500 0.000
C3 C4 #11 C5 #12 C6 3 37 37 37 0 -179.853 0.000 0.000 7.000 0.000
C3 C4 #11 C5 #12 H5 3 37 37 5 0 0.072 0.000 0.000 7.000 0.000
C3 C4 #11 C10 #17 C9 3 37 37 37 0 179.909 0.000 0.000 7.000 0.000
C4 C5 #12 C6 #13 C8 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000
C4 C10 #17 N1 #1 C11 37 37 40 1 0 177.609 0.009 0.000 4.336 0.370
C4 C10 #17 C9 #16 C8 37 37 37 37 0 -0.029 0.000 0.000 7.000 0.000
C4 C10 #17 C9 #16 H9 37 37 37 5 0 -179.870 0.000 0.000 7.000 0.000
C5 C4 #11 C10 #17 C9 37 37 37 37 0 -0.136 0.000 0.000 7.000 0.000
C5 C6 #13 O4 #6 C7 37 37 6 1 0 -179.996 0.000 0.000 4.382 0.000
C5 C6 #13 C8 #15 C9 37 37 37 37 0 -0.075 0.000 0.000 7.000 0.000
C6 O4 #6 C7 #14 H71 37 6 1 5 0 120.887 0.106 0.000 0.000 0.106
C6 O4 #6 C7 #14 H72 37 6 1 5 0 -120.824 0.106 0.000 0.000 0.106
C6 C5 #12 C4 #11 C10 37 37 37 37 0 0.194 0.000 0.000 7.000 0.000
C6 C8 #15 O5 #7 C7 37 37 6 1 5 0.024 0.000 0.000 3.600 0.000
C6 C8 #15 C9 #16 C10 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000
C6 C8 #15 C9 #16 H9 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000
C7 O4 #6 C6 #13 C8 1 6 37 37 5 -0.016 0.000 0.000 3.600 0.000
C7 O5 #7 C8 #15 C9 1 6 37 37 0 -179.924 0.000 0.000 4.382 0.000
C8 O5 #7 C7 #14 H71 37 6 1 5 0 -120.895 0.106 0.000 0.000 0.106
C8 O5 #7 C7 #14 H72 37 6 1 5 0 120.827 0.106 0.000 0.000 0.106
C8 C6 #13 C5 #12 H5 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000
C9 C10 #17 N1 #1 C11 37 37 40 1 0 -3.193 0.381 0.000 4.336 0.370
C10 N1 #1 C11 #18 C12 37 40 1 1 0 -83.239 0.082 0.000 0.000 0.250
C10 N1 #1 C11 #18 H111 37 40 1 5 0 41.222 0.073 0.000 0.000 0.329
C10 N1 #1 C11 #18 H112 37 40 1 5 0 157.105 0.105 0.000 0.000 0.329
C10 C4 #11 C5 #12 H5 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000
H111 C11 #18 C12 #19 H121 5 1 1 5 0 57.047 -0.755 0.284 -1.386 0.314
H111 C11 #18 C12 #19 H122 5 1 1 5 0 -63.043 -0.893 0.284 -1.386 0.314
H111 C11 #18 C12 #19 H123 5 1 1 5 0 176.781 -0.002 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H121 5 1 1 5 0 -58.110 -0.781 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H122 5 1 1 5 0 -178.200 -0.001 0.284 -1.386 0.314
H112 C11 #18 C12 #19 H123 5 1 1 5 0 61.624 -0.863 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.9270
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
61.357 33.512 67.332 -33.820 28.704 -0.859
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 N2 #2 3.597 -0.071 0.098 -0.169 21.837 3.682 0.073
O2 #4 N1 #1 4.160 -0.051 0.016 -0.067 19.203 3.717 0.070
O2 #4 N2 #2 2.792 0.872 1.694 -0.822 24.578 3.655 0.072
O3 #5 N1 #1 3.993 -0.060 0.028 -0.087 19.997 3.717 0.070
O3 #5 N2 #2 3.513 -0.067 0.119 -0.186 19.605 3.655 0.072
O3 #5 O1 #3 2.537 1.978 3.256 -1.278 47.554 3.526 0.076
C1 #8 N1 #1 3.717 -0.059 0.145 -0.203 -20.332 3.938 0.070
C1 #8 O3 #5 2.893 0.764 1.502 -0.737 -34.729 3.776 0.066
C3 #10 N1 #1 2.771 2.327 3.675 -1.348 -18.241 3.938 0.070
C3 #10 O1 #3 2.891 0.862 1.650 -0.788 -26.633 3.799 0.067
C3 #10 O2 #4 3.757 -0.066 0.070 -0.136 -18.043 3.776 0.066
C4 #11 N2 #2 2.855 1.974 3.176 -1.202 -3.636 4.015 0.066
C4 #11 O1 #3 4.347 -0.048 0.017 -0.065 -4.231 3.936 0.063
C4 #11 O4 #6 3.660 -0.045 0.156 -0.201 -2.098 3.936 0.063
C4 #11 O5 #7 4.075 -0.060 0.040 -0.100 -2.515 3.936 0.063
C4 #11 C1 #8 3.958 -0.064 0.103 -0.167 3.857 4.095 0.067
C5 #12 N1 #1 3.743 -0.043 0.186 -0.229 4.207 4.055 0.068
C5 #12 N2 #2 4.257 -0.059 0.031 -0.090 5.690 4.015 0.066
C5 #12 O3 #5 2.840 1.443 2.416 -0.973 7.369 3.916 0.061
C5 #12 O5 #7 3.561 -0.022 0.219 -0.241 3.750 3.936 0.063
C5 #12 C2 #9 3.822 -0.050 0.160 -0.210 -4.342 4.095 0.067
C6 #13 N1 #1 4.203 -0.065 0.043 -0.107 -2.751 4.055 0.068
C6 #13 O3 #5 4.205 -0.052 0.024 -0.076 -3.670 3.916 0.061
C6 #13 C3 #10 3.709 -0.025 0.230 -0.255 2.644 4.095 0.067
C7 #14 C4 #11 4.465 -0.053 0.020 -0.073 3.550 4.075 0.067
C7 #14 C5 #12 3.512 0.064 0.414 -0.350 -5.873 4.075 0.067
C8 #15 N1 #1 3.714 -0.037 0.204 -0.241 -2.331 4.055 0.068
C8 #15 C3 #10 4.182 -0.066 0.051 -0.117 3.132 4.095 0.067
C8 #15 C4 #11 2.722 5.073 7.259 -2.186 0.639 4.193 0.068
C9 #16 N2 #2 3.730 -0.047 0.168 -0.215 4.862 4.015 0.066
C9 #16 O4 #6 3.577 -0.027 0.207 -0.234 3.734 3.936 0.063
C9 #16 C2 #9 4.212 -0.065 0.047 -0.111 -5.260 4.095 0.067
C9 #16 C3 #10 3.724 -0.029 0.219 -0.248 -4.788 4.095 0.067
C9 #16 C5 #12 2.822 3.600 5.341 -1.741 1.951 4.193 0.068
C9 #16 C7 #14 3.524 0.056 0.399 -0.343 -5.854 4.075 0.067
C10 #17 O3 #5 3.592 -0.034 0.180 -0.214 -3.898 3.916 0.061
C10 #17 O4 #6 4.150 -0.057 0.032 -0.089 -2.866 3.936 0.063
C10 #17 O5 #7 3.693 -0.050 0.140 -0.190 -2.412 3.936 0.063
C10 #17 C1 #8 4.341 -0.060 0.031 -0.091 5.445 4.095 0.067
C10 #17 C2 #9 2.806 2.963 4.496 -1.533 3.924 4.095 0.067
C10 #17 C6 #13 2.802 3.866 5.690 -1.823 0.721 4.193 0.068
C10 #17 C7 #14 4.520 -0.050 0.017 -0.067 4.069 4.075 0.067
C11 #18 C2 #9 3.607 -0.031 0.218 -0.249 11.310 3.961 0.068
C11 #18 C3 #10 4.239 -0.059 0.028 -0.087 13.826 3.961 0.068
C11 #18 C4 #11 3.801 -0.050 0.160 -0.210 2.058 4.075 0.067
C11 #18 C8 #15 4.344 -0.058 0.029 -0.088 2.301 4.075 0.067
C11 #18 C9 #16 2.961 1.538 2.587 -1.049 -4.579 4.075 0.067
C12 #19 N2 #2 3.189 0.231 0.716 -0.485 0.000 3.867 0.069
C12 #19 C2 #9 4.335 -0.054 0.021 -0.075 0.000 3.961 0.068
C12 #19 C4 #11 4.495 -0.051 0.019 -0.070 0.000 4.075 0.067
C12 #19 C9 #16 3.498 0.075 0.434 -0.359 0.000 4.075 0.067
C12 #19 C10 #17 3.268 0.379 0.936 -0.557 0.000 4.075 0.067
H1 #20 O3 #5 1.678 0.822 1.252 -0.430 -54.773 2.443 0.019
H1 #20 C2 #9 2.453 0.571 1.017 -0.446 22.391 3.299 0.033
H1 #20 C3 #10 2.355 0.931 1.509 -0.578 33.398 3.299 0.033
H5 #21 O3 #5 2.590 0.267 0.602 -0.335 -10.754 3.280 0.036
H5 #21 O4 #6 2.737 0.122 0.372 -0.250 -4.859 3.325 0.035
H5 #21 C3 #10 2.724 0.429 0.784 -0.354 6.515 3.633 0.027
H5 #21 C8 #15 3.378 -0.001 0.104 -0.104 0.899 3.793 0.025
H5 #21 C9 #16 3.907 -0.024 0.017 -0.040 -1.888 3.793 0.025
H5 #21 C10 #17 3.463 -0.012 0.077 -0.089 1.063 3.793 0.025
H71 #22 C6 #13 2.914 0.276 0.547 -0.272 0.000 3.793 0.025
H71 #22 C8 #15 2.916 0.273 0.543 -0.270 0.000 3.793 0.025
H72 #23 C6 #13 2.913 0.276 0.548 -0.272 0.000 3.793 0.025
H72 #23 C8 #15 2.915 0.274 0.544 -0.271 0.000 3.793 0.025
H9 #24 N1 #1 2.771 0.279 0.582 -0.304 -5.656 3.563 0.030
H9 #24 O5 #7 2.690 0.172 0.452 -0.280 -4.943 3.325 0.035
H9 #24 C4 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025
H9 #24 C5 #12 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025
H9 #24 C6 #13 3.372 0.000 0.106 -0.106 0.901 3.793 0.025
H9 #24 C11 #18 2.681 0.478 0.856 -0.378 6.733 3.599 0.028
H9 #24 C12 #19 3.089 0.032 0.183 -0.152 0.000 3.599 0.028
H111 #25 N2 #2 3.263 -0.024 0.073 -0.097 0.000 3.489 0.031
H111 #25 C8 #15 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025
H111 #25 C9 #16 2.726 0.646 1.062 -0.415 0.000 3.793 0.025
H111 #25 C10 #17 2.742 0.605 1.006 -0.401 0.000 3.793 0.025
H111 #25 H9 #24 2.166 0.476 0.808 -0.332 0.000 2.970 0.022
H112 #26 N2 #2 2.475 0.953 1.526 -0.573 0.000 3.489 0.031
H112 #26 C2 #9 3.761 -0.026 0.018 -0.044 0.000 3.633 0.027
H112 #26 C9 #16 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025
H112 #26 C10 #17 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H121 #27 N1 #1 3.413 -0.027 0.051 -0.079 0.000 3.563 0.030
H121 #27 H111 #25 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H121 #27 H112 #26 2.463 0.063 0.209 -0.146 0.000 2.970 0.022
H122 #28 N1 #1 2.760 0.296 0.607 -0.311 0.000 3.563 0.030
H122 #28 N2 #2 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031
H122 #28 C9 #16 3.003 0.174 0.398 -0.224 0.000 3.793 0.025
H122 #28 C10 #17 3.081 0.111 0.300 -0.190 0.000 3.793 0.025
H122 #28 H9 #24 2.592 0.011 0.116 -0.105 0.000 2.970 0.022
H122 #28 H111 #25 2.551 0.024 0.140 -0.116 0.000 2.970 0.022
H122 #28 H112 #26 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H123 #29 N1 #1 2.724 0.357 0.695 -0.338 0.000 3.563 0.030
H123 #29 N2 #2 2.985 0.039 0.212 -0.172 0.000 3.489 0.031
H123 #29 C10 #17 3.657 -0.023 0.039 -0.062 0.000 3.793 0.025
H123 #29 H111 #25 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H123 #29 H112 #26 2.498 0.045 0.178 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C) 981051410
New Structure Name/Conformational Index: DEWJEU
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
PI PAIR ON SP2-N 21
SUBRING 1 has 8 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI N1 #2 NC=C C1 #3 C=C C2 #4 C=C
C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC
H2 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC
H41 #13 HC H42 #14 HC H43 #15 HC H51 #16 HC
H52 #17 HC H53 #18 HC C2B #19 C=C C1B #20 C=C
N1B #21 NC=C H2B #22 HC H1B #23 HC SI1B #24 SI
C3B #25 CR C4B #26 CR C5B #27 CR H31B #28 HC
H32B #29 HC H33B #30 HC H41B #31 HC H42B #32 HC
H43B #33 HC H51B #34 HC H52B #35 HC H53B #36 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 N1 #2 40 C1 #3 2 C2 #4 2
C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5
H2 #9 5 H31 #10 5 H32 #11 5 H33 #12 5
H41 #13 5 H42 #14 5 H43 #15 5 H51 #16 5
H52 #17 5 H53 #18 5 C2B #19 2 C1B #20 2
N1B #21 40 H2B #22 5 H1B #23 5 SI1B #24 19
C3B #25 1 C4B #26 1 C5B #27 1 H31B #28 5
H32B #29 5 H33B #30 5 H41B #31 5 H42B #32 5
H43B #33 5 H51B #34 5 H52B #35 5 H53B #36 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H2 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000
H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000
H52 #17 0.000 H53 #18 0.000 C2B #19 0.000 C1B #20 0.000
N1B #21 0.000 H2B #22 0.000 H1B #23 0.000 SI1B #24 0.000
C3B #25 0.000 C4B #26 0.000 C5B #27 0.000 H31B #28 0.000
H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000
H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.600 N1 #2 -0.558 C1 #3 -0.050 C2 #4 -0.050
C3 #5 -0.081 C4 #6 -0.081 C5 #7 -0.081 H1 #8 0.150
H2 #9 0.150 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000
H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000
H52 #17 0.000 H53 #18 0.000 C2B #19 -0.050 C1B #20 -0.050
N1B #21 -0.558 H2B #22 0.150 H1B #23 0.150 SI1B #24 0.600
C3B #25 -0.081 C4B #26 -0.081 C5B #27 -0.081 H31B #28 0.000
H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000
H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 45.49319
Bond Stretching 6.59521
Angle Bending 7.72195
Out-of-Plane Bending 0.00000
Stretch-Bend -5.23138
Bond Torsion
Rotatable Bonds 1.37916
Ring Bonds 0.00000
Total Torsion 1.37916
Nonbonded
vdW Repulsion 44.45617
vdW Attraction -26.66176
Net vdW 17.79441
Electrostatic 17.23383
RMS gradient = 2.32E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 N1 #2 19 40 0 1.747 1.686 0.061 1.055 4.470
SI1 #1 C3 #5 19 1 0 1.862 1.830 0.032 0.200 2.866
SI1 #1 C4 #6 19 1 0 1.865 1.830 0.035 0.236 2.866
SI1 #1 C5 #7 19 1 0 1.865 1.830 0.035 0.237 2.866
N1 #2 C1 #3 40 2 0 1.410 1.370 0.040 0.661 6.110
N1 #2 C2 #4 40 2 0 1.413 1.370 0.043 0.753 6.110
C1 #3 H1 #8 2 5 0 1.085 1.083 0.002 0.001 5.170
C1 #3 C2B #19 2 2 0 1.348 1.333 0.015 0.146 9.505
C2 #4 H2 #9 2 5 0 1.086 1.083 0.003 0.003 5.170
C2 #4 C1B #20 2 2 0 1.348 1.333 0.015 0.146 9.505
C3 #5 H31 #10 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #6 H41 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H42 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #6 H43 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H51 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H52 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #7 H53 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C2B #19 N1B #21 2 40 0 1.413 1.370 0.043 0.753 6.110
C2B #19 H2B #22 2 5 0 1.086 1.083 0.003 0.003 5.170
C1B #20 N1B #21 2 40 0 1.410 1.370 0.040 0.661 6.110
C1B #20 H1B #23 2 5 0 1.085 1.083 0.002 0.001 5.170
N1B #21 SI1B #24 40 19 0 1.747 1.686 0.061 1.055 4.470
SI1B #24 C3B #25 19 1 0 1.862 1.830 0.032 0.200 2.866
SI1B #24 C4B #26 19 1 0 1.865 1.830 0.035 0.236 2.866
SI1B #24 C5B #27 19 1 0 1.865 1.830 0.035 0.237 2.866
C3B #25 H31B #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C3B #25 H32B #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C3B #25 H33B #30 1 5 0 1.095 1.093 0.002 0.001 4.766
C4B #26 H41B #31 1 5 0 1.094 1.093 0.001 0.000 4.766
C4B #26 H42B #32 1 5 0 1.094 1.093 0.001 0.001 4.766
C4B #26 H43B #33 1 5 0 1.094 1.093 0.001 0.001 4.766
C5B #27 H51B #34 1 5 0 1.094 1.093 0.001 0.001 4.766
C5B #27 H52B #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C5B #27 H53B #36 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 6.5952
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C3 40 19 1 0 110.697 108.858 1.839 0.055 0.754
N1 SI1 #1 C4 40 19 1 0 107.332 108.858 -1.526 0.039 0.754
N1 SI1 #1 C5 40 19 1 0 107.335 108.858 -1.523 0.039 0.754
C3 SI1 #1 C4 1 19 1 0 110.209 113.339 -3.130 0.135 0.616
C3 SI1 #1 C5 1 19 1 0 110.206 113.339 -3.133 0.135 0.616
C4 SI1 #1 C5 1 19 1 0 110.989 113.339 -2.350 0.076 0.616
SI1 N1 #2 C1 19 40 2 0 124.231 128.087 -3.856 0.245 0.732
SI1 N1 #2 C2 19 40 2 0 122.249 128.087 -5.838 0.569 0.732
C1 N1 #2 C2 2 40 2 0 113.520 120.651 -7.131 1.167 0.997
N1 C1 #3 H1 40 2 5 0 116.650 112.322 4.328 0.226 0.568
N1 C1 #3 C2B 40 2 2 0 123.178 126.830 -3.652 0.232 0.773
H1 C1 #3 C2B 5 2 2 0 120.172 121.004 -0.832 0.008 0.535
N1 C2 #4 H2 40 2 5 0 116.152 112.322 3.830 0.178 0.568
N1 C2 #4 C1B 40 2 2 0 123.302 126.830 -3.528 0.216 0.773
H2 C2 #4 C1B 5 2 2 0 120.545 121.004 -0.459 0.002 0.535
SI1 C3 #5 H31 19 1 5 0 111.330 113.195 -1.865 0.035 0.450
SI1 C3 #5 H32 19 1 5 0 111.332 113.195 -1.863 0.035 0.450
SI1 C3 #5 H33 19 1 5 0 110.509 113.195 -2.686 0.072 0.450
H31 C3 #5 H32 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H31 C3 #5 H33 5 1 5 0 107.617 108.836 -1.219 0.017 0.516
H32 C3 #5 H33 5 1 5 0 107.622 108.836 -1.214 0.017 0.516
SI1 C4 #6 H41 19 1 5 0 111.315 113.195 -1.880 0.035 0.450
SI1 C4 #6 H42 19 1 5 0 110.921 113.195 -2.274 0.052 0.450
SI1 C4 #6 H43 19 1 5 0 110.666 113.195 -2.529 0.064 0.450
H41 C4 #6 H42 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
H41 C4 #6 H43 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H42 C4 #6 H43 5 1 5 0 107.923 108.836 -0.913 0.009 0.516
SI1 C5 #7 H51 19 1 5 0 110.917 113.195 -2.278 0.052 0.450
SI1 C5 #7 H52 19 1 5 0 111.314 113.195 -1.881 0.035 0.450
SI1 C5 #7 H53 19 1 5 0 110.670 113.195 -2.525 0.064 0.450
H51 C5 #7 H52 5 1 5 0 108.051 108.836 -0.785 0.007 0.516
H51 C5 #7 H53 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H52 C5 #7 H53 5 1 5 0 107.823 108.836 -1.013 0.012 0.516
C1 C2B #19 N1B 2 2 40 0 123.302 126.830 -3.528 0.216 0.773
C1 C2B #19 H2B 2 2 5 0 120.545 121.004 -0.459 0.002 0.535
N1B C2B #19 H2B 40 2 5 0 116.152 112.322 3.830 0.178 0.568
C2 C1B #20 N1B 2 2 40 0 123.178 126.830 -3.652 0.232 0.773
C2 C1B #20 H1B 2 2 5 0 120.172 121.004 -0.832 0.008 0.535
N1B C1B #20 H1B 40 2 5 0 116.650 112.322 4.328 0.226 0.568
C2B N1B #21 C1B 2 40 2 0 113.520 120.651 -7.131 1.167 0.997
C2B N1B #21 SI1B 2 40 19 0 122.249 128.087 -5.838 0.569 0.732
C1B N1B #21 SI1B 2 40 19 0 124.231 128.087 -3.856 0.245 0.732
N1B SI1B #24 C3B 40 19 1 0 110.697 108.858 1.839 0.055 0.754
N1B SI1B #24 C4B 40 19 1 0 107.332 108.858 -1.526 0.039 0.754
N1B SI1B #24 C5B 40 19 1 0 107.335 108.858 -1.523 0.039 0.754
C3B SI1B #24 C4B 1 19 1 0 110.209 113.339 -3.130 0.135 0.616
C3B SI1B #24 C5B 1 19 1 0 110.206 113.339 -3.133 0.135 0.616
C4B SI1B #24 C5B 1 19 1 0 110.989 113.339 -2.350 0.076 0.616
SI1B C3B #25 H31B 19 1 5 0 111.330 113.195 -1.865 0.035 0.450
SI1B C3B #25 H32B 19 1 5 0 111.332 113.195 -1.863 0.035 0.450
SI1B C3B #25 H33B 19 1 5 0 110.509 113.195 -2.686 0.072 0.450
H31B C3B #25 H32B 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H31B C3B #25 H33B 5 1 5 0 107.617 108.836 -1.219 0.017 0.516
H32B C3B #25 H33B 5 1 5 0 107.622 108.836 -1.214 0.017 0.516
SI1B C4B #26 H41B 19 1 5 0 111.315 113.195 -1.880 0.035 0.450
SI1B C4B #26 H42B 19 1 5 0 110.921 113.195 -2.274 0.052 0.450
SI1B C4B #26 H43B 19 1 5 0 110.666 113.195 -2.529 0.064 0.450
H41B C4B #26 H42B 5 1 5 0 108.058 108.836 -0.778 0.007 0.516
H41B C4B #26 H43B 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H42B C4B #26 H43B 5 1 5 0 107.923 108.836 -0.913 0.009 0.516
SI1B C5B #27 H51B 19 1 5 0 110.917 113.195 -2.278 0.052 0.450
SI1B C5B #27 H52B 19 1 5 0 111.314 113.195 -1.881 0.035 0.450
SI1B C5B #27 H53B 19 1 5 0 110.670 113.195 -2.525 0.064 0.450
H51B C5B #27 H52B 5 1 5 0 108.051 108.836 -0.785 0.007 0.516
H51B C5B #27 H53B 5 1 5 0 107.929 108.836 -0.907 0.009 0.516
H52B C5B #27 H53B 5 1 5 0 107.823 108.836 -1.013 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 7.7220
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C3 40 19 1 0 110.697 1.839 0.061 0.084 0.300
C3 SI1 #1 N1 1 19 40 0 110.697 1.839 0.032 0.045 0.300
N1 SI1 #1 C4 40 19 1 0 107.332 -1.526 0.061 -0.070 0.300
C4 SI1 #1 N1 1 19 40 0 107.332 -1.526 0.035 -0.040 0.300
N1 SI1 #1 C5 40 19 1 0 107.335 -1.523 0.061 -0.070 0.300
C5 SI1 #1 N1 1 19 40 0 107.335 -1.523 0.035 -0.040 0.300
C3 SI1 #1 C4 1 19 1 0 110.209 -3.130 0.032 -0.076 0.300
C4 SI1 #1 C3 1 19 1 0 110.209 -3.130 0.035 -0.083 0.300
C3 SI1 #1 C5 1 19 1 0 110.206 -3.133 0.032 -0.076 0.300
C5 SI1 #1 C3 1 19 1 0 110.206 -3.133 0.035 -0.083 0.300
C4 SI1 #1 C5 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
C5 SI1 #1 C4 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
SI1 N1 #2 C1 19 40 2 0 124.231 -3.856 0.061 -0.294 0.500
C1 N1 #2 SI1 2 40 19 0 124.231 -3.856 0.040 -0.117 0.300
SI1 N1 #2 C2 19 40 2 0 122.249 -5.838 0.061 -0.446 0.500
C2 N1 #2 SI1 2 40 19 0 122.249 -5.838 0.043 -0.190 0.300
C1 N1 #2 C2 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300
C2 N1 #2 C1 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300
N1 C1 #3 H1 40 2 5 0 116.650 4.328 0.040 0.203 0.463
H1 C1 #3 N1 5 2 40 0 116.650 4.328 0.002 0.001 0.070
N1 C1 #3 C2B 40 2 2 0 123.178 -3.652 0.040 -0.144 0.390
C2B C1 #3 N1 2 2 40 0 123.178 -3.652 0.015 -0.039 0.289
H1 C1 #3 C2B 5 2 2 0 120.172 -0.832 0.002 -0.001 0.157
C2B C1 #3 H1 2 2 5 0 120.172 -0.832 0.015 -0.006 0.207
N1 C2 #4 H2 40 2 5 0 116.152 3.830 0.043 0.192 0.463
H2 C2 #4 N1 5 2 40 0 116.152 3.830 0.003 0.002 0.070
N1 C2 #4 C1B 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390
C1B C2 #4 N1 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289
H2 C2 #4 C1B 5 2 2 0 120.545 -0.459 0.003 -0.001 0.157
C1B C2 #4 H2 2 2 5 0 120.545 -0.459 0.015 -0.004 0.207
SI1 C3 #5 H31 19 1 5 0 111.330 -1.865 0.032 -0.053 0.350
H31 C3 #5 SI1 5 1 19 0 111.330 -1.865 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350
H32 C3 #5 SI1 5 1 19 0 111.332 -1.863 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 110.509 -2.686 0.032 -0.076 0.350
H33 C3 #5 SI1 5 1 19 0 110.509 -2.686 0.002 -0.001 0.050
H31 C3 #5 H32 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.617 -1.219 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115
H32 C3 #5 H33 5 1 5 0 107.622 -1.214 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115
SI1 C4 #6 H41 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350
H41 C4 #6 SI1 5 1 19 0 111.315 -1.880 0.001 0.000 0.050
SI1 C4 #6 H42 19 1 5 0 110.921 -2.274 0.035 -0.070 0.350
H42 C4 #6 SI1 5 1 19 0 110.921 -2.274 0.001 0.000 0.050
SI1 C4 #6 H43 19 1 5 0 110.666 -2.529 0.035 -0.078 0.350
H43 C4 #6 SI1 5 1 19 0 110.666 -2.529 0.001 0.000 0.050
H41 C4 #6 H42 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H42 C4 #6 H41 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H41 C4 #6 H43 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H43 C4 #6 H41 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H42 C4 #6 H43 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
H43 C4 #6 H42 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
SI1 C5 #7 H51 19 1 5 0 110.917 -2.278 0.035 -0.070 0.350
H51 C5 #7 SI1 5 1 19 0 110.917 -2.278 0.001 0.000 0.050
SI1 C5 #7 H52 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350
H52 C5 #7 SI1 5 1 19 0 111.314 -1.881 0.001 0.000 0.050
SI1 C5 #7 H53 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350
H53 C5 #7 SI1 5 1 19 0 110.670 -2.525 0.001 0.000 0.050
H51 C5 #7 H52 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H52 C5 #7 H51 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H51 C5 #7 H53 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H53 C5 #7 H51 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H52 C5 #7 H53 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
H53 C5 #7 H52 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
C1 C2B #19 N1B 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289
N1B C2B #19 C1 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390
C1 C2B #19 H2B 2 2 5 0 120.545 -0.459 0.015 -0.004 0.207
H2B C2B #19 C1 5 2 2 0 120.545 -0.459 0.003 -0.001 0.157
N1B C2B #19 H2B 40 2 5 0 116.152 3.830 0.043 0.192 0.463
H2B C2B #19 N1B 5 2 40 0 116.152 3.830 0.003 0.002 0.070
C2 C1B #20 N1B 2 2 40 0 123.178 -3.652 0.015 -0.039 0.289
N1B C1B #20 C2 40 2 2 0 123.178 -3.652 0.040 -0.144 0.390
C2 C1B #20 H1B 2 2 5 0 120.172 -0.832 0.015 -0.006 0.207
H1B C1B #20 C2 5 2 2 0 120.172 -0.832 0.002 -0.001 0.157
N1B C1B #20 H1B 40 2 5 0 116.650 4.328 0.040 0.203 0.463
H1B C1B #20 N1B 5 2 40 0 116.650 4.328 0.002 0.001 0.070
C2B N1B #21 C1B 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300
C1B N1B #21 C2B 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300
C2B N1B #21 SI1B 2 40 19 0 122.249 -5.838 0.043 -0.190 0.300
SI1B N1B #21 C2B 19 40 2 0 122.249 -5.838 0.061 -0.446 0.500
C1B N1B #21 SI1B 2 40 19 0 124.231 -3.856 0.040 -0.117 0.300
SI1B N1B #21 C1B 19 40 2 0 124.231 -3.856 0.061 -0.294 0.500
N1B SI1B #24 C3B 40 19 1 0 110.697 1.839 0.061 0.084 0.300
C3B SI1B #24 N1B 1 19 40 0 110.697 1.839 0.032 0.045 0.300
N1B SI1B #24 C4B 40 19 1 0 107.332 -1.526 0.061 -0.070 0.300
C4B SI1B #24 N1B 1 19 40 0 107.332 -1.526 0.035 -0.040 0.300
N1B SI1B #24 C5B 40 19 1 0 107.335 -1.523 0.061 -0.070 0.300
C5B SI1B #24 N1B 1 19 40 0 107.335 -1.523 0.035 -0.040 0.300
C3B SI1B #24 C4B 1 19 1 0 110.209 -3.130 0.032 -0.076 0.300
C4B SI1B #24 C3B 1 19 1 0 110.209 -3.130 0.035 -0.083 0.300
C3B SI1B #24 C5B 1 19 1 0 110.206 -3.133 0.032 -0.076 0.300
C5B SI1B #24 C3B 1 19 1 0 110.206 -3.133 0.035 -0.083 0.300
C4B SI1B #24 C5B 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
C5B SI1B #24 C4B 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300
SI1B C3B #25 H31B 19 1 5 0 111.330 -1.865 0.032 -0.053 0.350
H31B C3B #25 SI1B 5 1 19 0 111.330 -1.865 0.001 0.000 0.050
SI1B C3B #25 H32B 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350
H32B C3B #25 SI1B 5 1 19 0 111.332 -1.863 0.001 0.000 0.050
SI1B C3B #25 H33B 19 1 5 0 110.509 -2.686 0.032 -0.076 0.350
H33B C3B #25 SI1B 5 1 19 0 110.509 -2.686 0.002 -0.001 0.050
H31B C3B #25 H32B 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H32B C3B #25 H31B 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H31B C3B #25 H33B 5 1 5 0 107.617 -1.219 0.001 0.000 0.115
H33B C3B #25 H31B 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115
H32B C3B #25 H33B 5 1 5 0 107.622 -1.214 0.001 0.000 0.115
H33B C3B #25 H32B 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115
SI1B C4B #26 H41B 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350
H41B C4B #26 SI1B 5 1 19 0 111.315 -1.880 0.001 0.000 0.050
SI1B C4B #26 H42B 19 1 5 0 110.921 -2.274 0.035 -0.070 0.350
H42B C4B #26 SI1B 5 1 19 0 110.921 -2.274 0.001 0.000 0.050
SI1B C4B #26 H43B 19 1 5 0 110.666 -2.529 0.035 -0.078 0.350
H43B C4B #26 SI1B 5 1 19 0 110.666 -2.529 0.001 0.000 0.050
H41B C4B #26 H42B 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H42B C4B #26 H41B 5 1 5 0 108.058 -0.778 0.001 0.000 0.115
H41B C4B #26 H43B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H43B C4B #26 H41B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115
H42B C4B #26 H43B 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
H43B C4B #26 H42B 5 1 5 0 107.923 -0.913 0.001 0.000 0.115
SI1B C5B #27 H51B 19 1 5 0 110.917 -2.278 0.035 -0.070 0.350
H51B C5B #27 SI1B 5 1 19 0 110.917 -2.278 0.001 0.000 0.050
SI1B C5B #27 H52B 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350
H52B C5B #27 SI1B 5 1 19 0 111.314 -1.881 0.001 0.000 0.050
SI1B C5B #27 H53B 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350
H53B C5B #27 SI1B 5 1 19 0 110.670 -2.525 0.001 0.000 0.050
H51B C5B #27 H52B 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H52B C5B #27 H51B 5 1 5 0 108.051 -0.785 0.001 0.000 0.115
H51B C5B #27 H53B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H53B C5B #27 H51B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115
H52B C5B #27 H53B 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
H53B C5B #27 H52B 5 1 5 0 107.823 -1.013 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -5.2314
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
SI1 N1 C1 C2 #4 19 40 2 2 0.000 0.000 -0.005
SI1 N1 C2 C1 #3 19 40 2 2 0.000 0.000 -0.005
C1 N1 C2 SI1 #1 2 40 2 19 0.000 0.000 -0.005
N1 C1 H1 C2B #19 40 2 5 2 0.000 0.000 0.012
N1 C1 C2B H1 #8 40 2 2 5 0.000 0.000 0.012
H1 C1 C2B N1 #2 5 2 2 40 0.000 0.000 0.012
N1 C2 H2 C1B #20 40 2 5 2 0.000 0.000 0.012
N1 C2 C1B H2 #9 40 2 2 5 0.000 0.000 0.012
H2 C2 C1B N1 #2 5 2 2 40 0.000 0.000 0.012
C1 C2B N1B H2B #22 2 2 40 5 0.000 0.000 0.012
C1 C2B H2B N1B #21 2 2 5 40 0.000 0.000 0.012
N1B C2B H2B C1 #3 40 2 5 2 0.000 0.000 0.012
C2 C1B N1B H1B #23 2 2 40 5 0.000 0.000 0.012
C2 C1B H1B N1B #21 2 2 5 40 0.000 0.000 0.012
N1B C1B H1B C2 #4 40 2 5 2 0.000 0.000 0.012
C2B N1B C1B SI1B #24 2 40 2 19 0.000 0.000 -0.005
C2B N1B SI1B C1B #20 2 40 19 2 0.000 0.000 -0.005
C1B N1B SI1B C2B #19 2 40 19 2 0.000 0.000 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 N1 #2 C1 #3 H1 19 40 2 5 0 -0.003 0.000 0.000 3.700 0.000
SI1 N1 #2 C1 #3 C2B 19 40 2 2 0 179.999 0.000 0.000 3.700 0.000
SI1 N1 #2 C2 #4 H2 19 40 2 5 0 -0.003 0.000 0.000 3.700 0.000
SI1 N1 #2 C2 #4 C1B 19 40 2 2 0 -179.999 0.000 0.000 3.700 0.000
N1 SI1 #1 C3 #5 H31 40 19 1 5 0 -60.462 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H32 40 19 1 5 0 60.459 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H33 40 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H41 40 19 1 5 0 -61.290 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H42 40 19 1 5 0 59.067 0.000 0.000 0.000 0.150
N1 SI1 #1 C4 #6 H43 40 19 1 5 0 178.824 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H51 40 19 1 5 0 -59.062 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H52 40 19 1 5 0 61.284 0.000 0.000 0.000 0.150
N1 SI1 #1 C5 #7 H53 40 19 1 5 0 -178.825 0.000 0.000 0.000 0.150
N1 C1 #3 C2B #19 N1B 40 2 2 40 0 0.001 0.000 0.000 12.000 0.000
N1 C1 #3 C2B #19 H2B 40 2 2 5 0 179.998 0.000 0.000 12.000 0.000
N1 C2 #4 C1B #20 N1B 40 2 2 40 0 -0.001 0.000 0.000 12.000 0.000
N1 C2 #4 C1B #20 H1B 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000
C1 N1 #2 SI1 #1 C3 2 40 19 1 0 0.002 0.225 0.000 0.000 0.225
C1 N1 #2 SI1 #1 C4 2 40 19 1 0 -120.312 0.225 0.000 0.000 0.225
C1 N1 #2 SI1 #1 C5 2 40 19 1 0 120.314 0.225 0.000 0.000 0.225
C1 N1 #2 C2 #4 H2 2 40 2 5 0 179.998 0.000 0.000 3.700 0.000
C1 N1 #2 C2 #4 C1B 2 40 2 2 0 0.001 0.000 0.000 3.700 0.000
C1 C2B #19 N1B #21 C1B 2 2 40 2 0 -0.001 0.000 0.000 3.700 0.000
C1 C2B #19 N1B #21 SI1B 2 2 40 19 0 179.999 0.000 0.000 3.700 0.000
C2 N1 #2 SI1 #1 C3 2 40 19 1 0 -179.997 0.000 0.000 0.000 0.225
C2 N1 #2 SI1 #1 C4 2 40 19 1 0 59.689 0.000 0.000 0.000 0.225
C2 N1 #2 SI1 #1 C5 2 40 19 1 0 -59.685 0.000 0.000 0.000 0.225
C2 N1 #2 C1 #3 H1 2 40 2 5 0 179.997 0.000 0.000 3.700 0.000
C2 N1 #2 C1 #3 C2B 2 40 2 2 0 -0.001 0.000 0.000 3.700 0.000
C2 C1B #20 N1B #21 C2B 2 2 40 2 0 0.001 0.000 0.000 3.700 0.000
C2 C1B #20 N1B #21 SI1B 2 2 40 19 0 -179.999 0.000 0.000 3.700 0.000
C3 SI1 #1 C4 #6 H41 1 19 1 5 0 178.086 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #6 H42 1 19 1 5 0 -61.556 0.000 0.000 0.000 0.150
C3 SI1 #1 C4 #6 H43 1 19 1 5 0 58.201 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H51 1 19 1 5 0 61.562 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H52 1 19 1 5 0 -178.093 0.000 0.000 0.000 0.150
C3 SI1 #1 C5 #7 H53 1 19 1 5 0 -58.202 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H31 1 19 1 5 0 58.120 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H32 1 19 1 5 0 179.041 0.000 0.000 0.000 0.150
C4 SI1 #1 C3 #5 H33 1 19 1 5 0 -61.416 0.000 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H51 1 19 1 5 0 -176.063 0.002 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H52 1 19 1 5 0 -55.718 0.002 0.000 0.000 0.150
C4 SI1 #1 C5 #7 H53 1 19 1 5 0 64.173 0.002 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H31 1 19 1 5 0 -179.046 0.000 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H32 1 19 1 5 0 -58.125 0.000 0.000 0.000 0.150
C5 SI1 #1 C3 #5 H33 1 19 1 5 0 61.418 0.000 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H41 1 19 1 5 0 55.714 0.002 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H42 1 19 1 5 0 176.071 0.002 0.000 0.000 0.150
C5 SI1 #1 C4 #6 H43 1 19 1 5 0 -64.172 0.002 0.000 0.000 0.150
H1 C1 #3 C2B #19 N1B 5 2 2 40 0 -179.997 0.000 0.000 12.000 0.000
H1 C1 #3 C2B #19 H2B 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000
H2 C2 #4 C1B #20 N1B 5 2 2 40 0 -179.998 0.000 0.000 12.000 0.000
H2 C2 #4 C1B #20 H1B 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000
C2B N1B #21 C1B #20 H1B 2 40 2 5 0 -179.997 0.000 0.000 3.700 0.000
C2B N1B #21 SI1B #24 C3B 2 40 19 1 0 179.997 0.000 0.000 0.000 0.225
C2B N1B #21 SI1B #24 C4B 2 40 19 1 0 -59.688 0.000 0.000 0.000 0.225
C2B N1B #21 SI1B #24 C5B 2 40 19 1 0 59.685 0.000 0.000 0.000 0.225
C1B N1B #21 C2B #19 H2B 2 40 2 5 0 -179.998 0.000 0.000 3.700 0.000
C1B N1B #21 SI1B #24 C3B 2 40 19 1 0 -0.002 0.225 0.000 0.000 0.225
C1B N1B #21 SI1B #24 C4B 2 40 19 1 0 120.312 0.225 0.000 0.000 0.225
C1B N1B #21 SI1B #24 C5B 2 40 19 1 0 -120.314 0.225 0.000 0.000 0.225
N1B SI1B #24 C3B #25 H31B 40 19 1 5 0 60.462 0.000 0.000 0.000 0.150
N1B SI1B #24 C3B #25 H32B 40 19 1 5 0 -60.459 0.000 0.000 0.000 0.150
N1B SI1B #24 C3B #25 H33B 40 19 1 5 0 179.998 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H41B 40 19 1 5 0 61.290 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H42B 40 19 1 5 0 -59.067 0.000 0.000 0.000 0.150
N1B SI1B #24 C4B #26 H43B 40 19 1 5 0 -178.824 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H51B 40 19 1 5 0 59.062 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H52B 40 19 1 5 0 -61.283 0.000 0.000 0.000 0.150
N1B SI1B #24 C5B #27 H53B 40 19 1 5 0 178.825 0.000 0.000 0.000 0.150
H2B C2B #19 N1B #21 SI1B 5 2 40 19 0 0.003 0.000 0.000 3.700 0.000
H1B C1B #20 N1B #21 SI1B 5 2 40 19 0 0.003 0.000 0.000 3.700 0.000
C3B SI1B #24 C4B #26 H41B 1 19 1 5 0 -178.086 0.000 0.000 0.000 0.150
C3B SI1B #24 C4B #26 H42B 1 19 1 5 0 61.556 0.000 0.000 0.000 0.150
C3B SI1B #24 C4B #26 H43B 1 19 1 5 0 -58.201 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H51B 1 19 1 5 0 -61.562 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H52B 1 19 1 5 0 178.093 0.000 0.000 0.000 0.150
C3B SI1B #24 C5B #27 H53B 1 19 1 5 0 58.202 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H31B 1 19 1 5 0 -58.120 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H32B 1 19 1 5 0 -179.041 0.000 0.000 0.000 0.150
C4B SI1B #24 C3B #25 H33B 1 19 1 5 0 61.416 0.000 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H51B 1 19 1 5 0 176.063 0.002 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H52B 1 19 1 5 0 55.718 0.002 0.000 0.000 0.150
C4B SI1B #24 C5B #27 H53B 1 19 1 5 0 -64.173 0.002 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H31B 1 19 1 5 0 179.047 0.000 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H32B 1 19 1 5 0 58.125 0.000 0.000 0.000 0.150
C5B SI1B #24 C3B #25 H33B 1 19 1 5 0 -61.418 0.000 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H41B 1 19 1 5 0 -55.713 0.002 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H42B 1 19 1 5 0 -176.071 0.002 0.000 0.000 0.150
C5B SI1B #24 C4B #26 H43B 1 19 1 5 0 64.172 0.002 0.000 0.000 0.150
TOTAL TORSION STRAIN ENERGY = 1.3792
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
36.407 17.794 44.456 -26.662 17.234 1.379
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 C1 #3 3.250 0.417 0.995 -0.578 0.304 4.075 0.067
C3 #5 C2 #4 4.313 -0.060 0.032 -0.092 0.230 4.075 0.067
C4 #6 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C4 #6 C2 #4 3.434 0.133 0.538 -0.405 0.288 4.075 0.067
C5 #7 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C5 #7 C2 #4 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
H1 #8 SI1 #1 2.918 1.591 2.391 -0.800 7.545 4.290 0.033
H1 #8 C2 #4 3.345 0.005 0.117 -0.112 -0.550 3.793 0.025
H1 #8 C3 #5 2.696 0.443 0.808 -0.364 -1.460 3.599 0.028
H2 #9 SI1 #1 2.868 1.890 2.783 -0.893 7.674 4.290 0.033
H2 #9 C1 #3 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025
H2 #9 C4 #6 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H2 #9 C5 #7 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H31 #10 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H31 #10 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H31 #10 C4 #6 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H31 #10 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H32 #11 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H32 #11 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H32 #11 C5 #7 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H32 #11 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H33 #12 C4 #6 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H33 #12 C5 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H41 #13 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H41 #13 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41 #13 C5 #7 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H41 #13 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H42 #14 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H42 #14 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H42 #14 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H42 #14 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H42 #14 H31 #10 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H43 #15 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H43 #15 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H43 #15 C5 #7 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H43 #15 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H51 #16 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H51 #16 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H51 #16 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H51 #16 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H51 #16 H32 #11 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H52 #17 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H52 #17 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H52 #17 C4 #6 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H52 #17 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H52 #17 H41 #13 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H53 #18 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H53 #18 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H53 #18 C4 #6 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H53 #18 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
C2B #19 SI1 #1 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118
C2B #19 C2 #4 2.717 5.166 7.380 -2.214 0.225 4.193 0.068
C2B #19 C3 #5 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067
C2B #19 H2 #9 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025
C1B #20 SI1 #1 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118
C1B #20 C1 #3 2.721 5.096 7.288 -2.193 0.225 4.193 0.068
C1B #20 C4 #6 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C1B #20 C5 #7 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C1B #20 H1 #8 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025
N1B #21 SI1 #1 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107
N1B #21 N1 #2 2.896 1.240 2.215 -0.975 26.326 3.890 0.072
N1B #21 H1 #8 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030
N1B #21 H2 #9 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030
H2B #22 N1 #2 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030
H2B #22 C2 #4 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025
H2B #22 H1 #8 2.445 0.075 0.227 -0.153 2.246 2.970 0.022
H2B #22 C1B #20 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025
H1B #23 N1 #2 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030
H1B #23 C1 #3 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025
H1B #23 H2 #9 2.445 0.075 0.227 -0.153 2.246 2.970 0.022
H1B #23 C2B #19 3.345 0.005 0.117 -0.112 -0.550 3.793 0.025
SI1B #24 N1 #2 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107
SI1B #24 C1 #3 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118
SI1B #24 C2 #4 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118
SI1B #24 H2B #22 2.868 1.890 2.783 -0.893 7.674 4.290 0.033
SI1B #24 H1B #23 2.918 1.591 2.391 -0.800 7.545 4.290 0.033
C3B #25 C2 #4 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067
C3B #25 C2B #19 4.313 -0.060 0.032 -0.092 0.230 4.075 0.067
C3B #25 C1B #20 3.250 0.417 0.995 -0.578 0.304 4.075 0.067
C3B #25 H1B #23 2.696 0.443 0.808 -0.364 -1.460 3.599 0.028
C4B #26 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C4B #26 C2B #19 3.434 0.133 0.538 -0.405 0.288 4.075 0.067
C4B #26 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C4B #26 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
C5B #27 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067
C5B #27 C2B #19 3.434 0.133 0.537 -0.405 0.288 4.075 0.067
C5B #27 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067
C5B #27 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028
H31B #28 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H31B #28 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H31B #28 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H31B #28 C4B #26 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H32B #29 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025
H32B #29 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030
H32B #29 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022
H32B #29 C5B #27 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028
H33B #30 C4B #26 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H33B #30 C5B #27 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028
H41B #31 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H41B #31 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H41B #31 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H41B #31 C5B #27 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H42B #32 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H42B #32 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H42B #32 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H42B #32 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H42B #32 H31B #28 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H43B #33 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H43B #33 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H43B #33 C5B #27 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H43B #33 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
H51B #34 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025
H51B #34 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025
H51B #34 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030
H51B #34 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H51B #34 H32B #29 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022
H52B #35 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025
H52B #35 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030
H52B #35 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022
H52B #35 C4B #26 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028
H52B #35 H41B #31 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H53B #36 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030
H53B #36 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H53B #36 C4B #26 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028
H53B #36 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE 981051410
New Structure Name/Conformational Index: DEXCIS
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 C=ON C2 #3 CR4R C3 #4 CR4R
N1 #5 NC=O C4 #6 CR C5 #7 CR O2 #8 OR
C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB
C10 #13 CB C11 #14 CB H2 #15 HC H3 #16 HC
H1 #17 HNCO H4 #18 HC H15 #19 HC H25 #20 HC
H35 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC H5 #27 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 C2 #3 20 C3 #4 20
N1 #5 10 C4 #6 1 C5 #7 1 O2 #8 6
C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37
C10 #13 37 C11 #14 37 H2 #15 5 H3 #16 5
H1 #17 28 H4 #18 5 H15 #19 5 H25 #20 5
H35 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5 H5 #27 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 H2 #15 0.000 H3 #16 0.000
H1 #17 0.000 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000 H5 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.577 C2 #3 0.053 C3 #4 0.333
N1 #5 -0.655 C4 #6 0.280 C5 #7 0.000 O2 #8 -0.680
C6 #9 -0.108 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150
C10 #13 -0.150 C11 #14 -0.150 H2 #15 0.000 H3 #16 0.000
H1 #17 0.370 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000
H35 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150 H5 #27 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -6.20872
Bond Stretching 4.06602
Angle Bending 7.35055
Out-of-Plane Bending -2.75968
Stretch-Bend -2.50909
Bond Torsion
Rotatable Bonds -0.19976
Ring Bonds 5.75262
Total Torsion 5.55286
Nonbonded
vdW Repulsion 43.06843
vdW Attraction -25.34612
Net vdW 17.72231
Electrostatic -35.63171
RMS gradient = 3.34E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.206 1.222 -0.016 0.240 12.950
C1 #2 C2 #3 3 20 0 1.544 1.530 0.014 0.046 3.298
C1 #2 N1 #5 3 10 0 1.363 1.369 -0.006 0.013 5.829
C2 #3 C3 #4 20 20 0 1.564 1.526 0.038 0.350 3.663
C2 #3 C4 #6 20 1 0 1.519 1.504 0.015 0.072 4.650
C2 #3 H2 #15 20 5 0 1.101 1.093 0.008 0.021 4.852
C3 #4 N1 #5 20 10 0 1.478 1.456 0.022 0.141 4.240
C3 #4 C6 #9 20 37 0 1.592 1.516 0.076 1.342 3.740
C3 #4 H3 #16 20 5 0 1.100 1.093 0.007 0.016 4.852
N1 #5 H1 #17 10 28 0 1.011 1.015 -0.004 0.006 6.663
C4 #6 C5 #7 1 1 0 1.523 1.508 0.015 0.063 4.258
C4 #6 O2 #8 1 6 0 1.428 1.418 0.010 0.036 5.047
C4 #6 H4 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C5 #7 H15 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C5 #7 H25 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #7 H35 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
O2 #8 H5 #27 6 21 0 0.973 0.972 0.001 0.001 7.794
C6 #9 C7 #10 37 37 0 1.411 1.374 0.037 0.506 5.573
C6 #9 C11 #14 37 37 0 1.412 1.374 0.038 0.531 5.573
C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.223 5.573
C7 #10 H7 #22 37 5 0 1.089 1.084 0.005 0.011 5.306
C8 #11 C9 #12 37 37 0 1.390 1.374 0.016 0.094 5.573
C8 #11 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #12 C10 #13 37 37 0 1.390 1.374 0.016 0.097 5.573
C9 #12 H9 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.228 5.573
C10 #13 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #14 H11 #26 37 5 0 1.090 1.084 0.006 0.012 5.306
TOTAL BOND STRAIN ENERGY = 4.0660
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 C2 7 3 20 0 139.402 129.492 9.910 1.429 0.713
O1 C1 #2 N1 7 3 10 0 128.846 127.152 1.694 0.056 0.907
C2 C1 #2 N1 20 3 10 4 91.621 92.724 -1.103 0.036 1.338
C1 C2 #3 C3 3 20 20 4 83.434 88.961 -5.527 1.060 1.524
C1 C2 #3 C4 3 20 1 0 116.040 114.940 1.100 0.024 0.906
C1 C2 #3 H2 3 20 5 0 111.053 112.989 -1.936 0.052 0.624
C3 C2 #3 C4 20 20 1 0 120.438 113.313 7.125 0.531 0.502
C3 C2 #3 H2 20 20 5 0 112.171 113.940 -1.769 0.039 0.564
C4 C2 #3 H2 1 20 5 0 110.996 114.057 -3.061 0.087 0.417
C2 C3 #4 N1 20 20 10 4 86.686 87.497 -0.811 0.021 1.468
C2 C3 #4 C6 20 20 37 0 121.828 119.709 2.119 0.081 0.833
C2 C3 #4 H3 20 20 5 0 110.858 113.940 -3.082 0.120 0.564
N1 C3 #4 C6 10 20 37 0 115.220 117.360 -2.140 0.098 0.963
N1 C3 #4 H3 10 20 5 0 109.017 112.010 -2.993 0.133 0.663
C6 C3 #4 H3 37 20 5 0 110.776 115.670 -4.894 0.300 0.552
C1 N1 #5 C3 3 10 20 4 93.331 93.349 -0.018 0.000 1.371
C1 N1 #5 H1 3 10 28 0 115.923 120.277 -4.354 0.246 0.575
C3 N1 #5 H1 20 10 28 0 127.042 123.394 3.648 0.158 0.555
C2 C4 #6 C5 20 1 1 0 110.913 108.659 2.254 0.112 1.021
C2 C4 #6 O2 20 1 6 0 108.348 108.202 0.146 0.001 1.293
C2 C4 #6 H4 20 1 5 0 111.751 111.000 0.751 0.009 0.706
C5 C4 #6 O2 1 1 6 0 107.281 108.133 -0.852 0.016 0.992
C5 C4 #6 H4 1 1 5 0 110.475 110.549 -0.074 0.000 0.636
O2 C4 #6 H4 6 1 5 0 107.896 108.577 -0.681 0.008 0.781
C4 C5 #7 H15 1 1 5 0 112.191 110.549 1.642 0.037 0.636
C4 C5 #7 H25 1 1 5 0 110.897 110.549 0.348 0.002 0.636
C4 C5 #7 H35 1 1 5 0 110.440 110.549 -0.109 0.000 0.636
H15 C5 #7 H25 5 1 5 0 108.060 108.836 -0.776 0.007 0.516
H15 C5 #7 H35 5 1 5 0 108.362 108.836 -0.474 0.003 0.516
H25 C5 #7 H35 5 1 5 0 106.689 108.836 -2.147 0.053 0.516
C4 O2 #8 H5 1 6 21 0 107.743 106.503 1.240 0.026 0.793
C3 C6 #9 C7 20 37 37 0 120.874 129.614 -8.740 1.322 0.744
C3 C6 #9 C11 20 37 37 0 123.212 129.614 -6.402 0.698 0.744
C7 C6 #9 C11 37 37 37 0 115.913 119.977 -4.064 0.249 0.669
C6 C7 #10 C8 37 37 37 0 122.285 119.977 2.308 0.077 0.669
C6 C7 #10 H7 37 37 5 0 119.284 120.571 -1.287 0.021 0.563
C8 C7 #10 H7 37 37 5 0 118.431 120.571 -2.140 0.057 0.563
C7 C8 #11 C9 37 37 37 0 119.984 119.977 0.007 0.000 0.669
C7 C8 #11 H8 37 37 5 0 119.983 120.571 -0.588 0.004 0.563
C9 C8 #11 H8 37 37 5 0 120.033 120.571 -0.538 0.004 0.563
C8 C9 #12 C10 37 37 37 0 119.592 119.977 -0.385 0.002 0.669
C8 C9 #12 H9 37 37 5 0 120.220 120.571 -0.351 0.002 0.563
C10 C9 #12 H9 37 37 5 0 120.189 120.571 -0.382 0.002 0.563
C9 C10 #13 C11 37 37 37 0 120.039 119.977 0.062 0.000 0.669
C9 C10 #13 H10 37 37 5 0 120.043 120.571 -0.528 0.003 0.563
C11 C10 #13 H10 37 37 5 0 119.917 120.571 -0.654 0.005 0.563
C6 C11 #14 C10 37 37 37 0 122.186 119.977 2.209 0.070 0.669
C6 C11 #14 H11 37 37 5 0 119.797 120.571 -0.774 0.007 0.563
C10 C11 #14 H11 37 37 5 0 118.017 120.571 -2.554 0.082 0.563
TOTAL ANGLE STRAIN ENERGY = 7.3506
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 C2 7 3 20 0 139.402 9.910 -0.016 -0.340 0.865
C2 C1 #2 O1 20 3 7 0 139.402 9.910 0.014 -0.064 -0.181
O1 C1 #2 N1 7 3 10 0 128.846 1.694 -0.016 -0.052 0.771
N1 C1 #2 O1 10 3 7 0 128.846 1.694 -0.006 -0.008 0.353
C2 C1 #2 N1 20 3 10 4 91.621 -1.103 0.014 -0.012 0.300
N1 C1 #2 C2 10 3 20 4 91.621 -1.103 -0.006 0.005 0.300
C1 C2 #3 C3 3 20 20 4 83.434 -5.527 0.014 -0.120 0.607
C3 C2 #3 C1 20 20 3 4 83.434 -5.527 0.038 -0.229 0.437
C1 C2 #3 C4 3 20 1 0 116.040 1.100 0.014 0.012 0.300
C4 C2 #3 C1 1 20 3 0 116.040 1.100 0.015 0.012 0.300
C1 C2 #3 H2 3 20 5 0 111.053 -1.936 0.014 0.003 -0.049
H2 C2 #3 C1 5 20 3 0 111.053 -1.936 0.008 -0.006 0.171
C3 C2 #3 C4 20 20 1 0 120.438 7.125 0.038 0.003 0.004
C4 C2 #3 C3 1 20 20 0 120.438 7.125 0.015 0.048 0.179
C3 C2 #3 H2 20 20 5 0 112.171 -1.769 0.038 -0.013 0.079
H2 C2 #3 C3 5 20 20 0 112.171 -1.769 0.008 -0.003 0.101
C4 C2 #3 H2 1 20 5 0 110.996 -3.061 0.015 -0.033 0.290
H2 C2 #3 C4 5 20 1 0 110.996 -3.061 0.008 -0.006 0.098
C2 C3 #4 N1 20 20 10 4 86.686 -0.811 0.038 -0.023 0.300
N1 C3 #4 C2 10 20 20 4 86.686 -0.811 0.022 -0.013 0.300
C2 C3 #4 C6 20 20 37 0 121.828 2.119 0.038 0.060 0.300
C6 C3 #4 C2 37 20 20 0 121.828 2.119 0.076 0.122 0.300
C2 C3 #4 H3 20 20 5 0 110.858 -3.082 0.038 -0.023 0.079
H3 C3 #4 C2 5 20 20 0 110.858 -3.082 0.007 -0.005 0.101
N1 C3 #4 C6 10 20 37 0 115.220 -2.140 0.022 -0.035 0.300
C6 C3 #4 N1 37 20 10 0 115.220 -2.140 0.076 -0.123 0.300
N1 C3 #4 H3 10 20 5 0 109.017 -2.993 0.022 -0.050 0.300
H3 C3 #4 N1 5 20 10 0 109.017 -2.993 0.007 -0.005 0.100
C6 C3 #4 H3 37 20 5 0 110.776 -4.894 0.076 -0.281 0.300
H3 C3 #4 C6 5 20 37 0 110.776 -4.894 0.007 -0.008 0.100
C1 N1 #5 C3 3 10 20 4 93.331 -0.018 -0.006 0.000 0.300
C3 N1 #5 C1 20 10 3 4 93.331 -0.018 0.022 0.000 0.300
C1 N1 #5 H1 3 10 28 0 115.923 -4.354 -0.006 0.008 0.137
H1 N1 #5 C1 28 10 3 0 115.923 -4.354 -0.004 0.003 0.066
C3 N1 #5 H1 20 10 28 0 127.042 3.648 0.022 0.061 0.300
H1 N1 #5 C3 28 10 20 0 127.042 3.648 -0.004 -0.003 0.100
C2 C4 #6 C5 20 1 1 0 110.913 2.254 0.015 0.025 0.300
C5 C4 #6 C2 1 1 20 0 110.913 2.254 0.015 0.025 0.300
C2 C4 #6 O2 20 1 6 0 108.348 0.146 0.015 0.002 0.300
O2 C4 #6 C2 6 1 20 0 108.348 0.146 0.010 0.001 0.300
C2 C4 #6 H4 20 1 5 0 111.751 0.751 0.015 0.009 0.327
H4 C4 #6 C2 5 1 20 0 111.751 0.751 0.001 0.000 0.069
C5 C4 #6 O2 1 1 6 0 107.281 -0.852 0.015 -0.005 0.173
O2 C4 #6 C5 6 1 1 0 107.281 -0.852 0.010 -0.009 0.417
C5 C4 #6 H4 1 1 5 0 110.475 -0.074 0.015 -0.001 0.227
H4 C4 #6 C5 5 1 1 0 110.475 -0.074 0.001 0.000 0.070
O2 C4 #6 H4 6 1 5 0 107.896 -0.681 0.010 -0.007 0.436
H4 C4 #6 O2 5 1 6 0 107.896 -0.681 0.001 0.000 0.013
C4 C5 #7 H15 1 1 5 0 112.191 1.642 0.015 0.014 0.227
H15 C5 #7 C4 5 1 1 0 112.191 1.642 -0.001 0.000 0.070
C4 C5 #7 H25 1 1 5 0 110.897 0.348 0.015 0.003 0.227
H25 C5 #7 C4 5 1 1 0 110.897 0.348 0.003 0.000 0.070
C4 C5 #7 H35 1 1 5 0 110.440 -0.109 0.015 -0.001 0.227
H35 C5 #7 C4 5 1 1 0 110.440 -0.109 0.002 0.000 0.070
H15 C5 #7 H25 5 1 5 0 108.060 -0.776 -0.001 0.000 0.115
H25 C5 #7 H15 5 1 5 0 108.060 -0.776 0.003 -0.001 0.115
H15 C5 #7 H35 5 1 5 0 108.362 -0.474 -0.001 0.000 0.115
H35 C5 #7 H15 5 1 5 0 108.362 -0.474 0.002 0.000 0.115
H25 C5 #7 H35 5 1 5 0 106.689 -2.147 0.003 -0.002 0.115
H35 C5 #7 H25 5 1 5 0 106.689 -2.147 0.002 -0.001 0.115
C4 O2 #8 H5 1 6 21 0 107.743 1.240 0.010 0.008 0.256
H5 O2 #8 C4 21 6 1 0 107.743 1.240 0.001 0.000 0.143
C3 C6 #9 C7 20 37 37 0 120.874 -8.740 0.076 -0.501 0.300
C7 C6 #9 C3 37 37 20 0 120.874 -8.740 0.037 -0.243 0.300
C3 C6 #9 C11 20 37 37 0 123.212 -6.402 0.076 -0.367 0.300
C11 C6 #9 C3 37 37 20 0 123.212 -6.402 0.038 -0.182 0.300
C7 C6 #9 C11 37 37 37 0 115.913 -4.064 0.037 0.155 -0.411
C11 C6 #9 C7 37 37 37 0 115.913 -4.064 0.038 0.159 -0.411
C6 C7 #10 C8 37 37 37 0 122.285 2.308 0.037 -0.088 -0.411
C8 C7 #10 C6 37 37 37 0 122.285 2.308 0.024 -0.058 -0.411
C6 C7 #10 H7 37 37 5 0 119.284 -1.287 0.037 -0.030 0.250
H7 C7 #10 C6 5 37 37 0 119.284 -1.287 0.005 -0.005 0.279
C8 C7 #10 H7 37 37 5 0 118.431 -2.140 0.024 -0.032 0.250
H7 C7 #10 C8 5 37 37 0 118.431 -2.140 0.005 -0.008 0.279
C7 C8 #11 C9 37 37 37 0 119.984 0.007 0.024 0.000 -0.411
C9 C8 #11 C7 37 37 37 0 119.984 0.007 0.016 0.000 -0.411
C7 C8 #11 H8 37 37 5 0 119.983 -0.588 0.024 -0.009 0.250
H8 C8 #11 C7 5 37 37 0 119.983 -0.588 0.003 -0.001 0.279
C9 C8 #11 H8 37 37 5 0 120.033 -0.538 0.016 -0.005 0.250
H8 C8 #11 C9 5 37 37 0 120.033 -0.538 0.003 -0.001 0.279
C8 C9 #12 C10 37 37 37 0 119.592 -0.385 0.016 0.006 -0.411
C10 C9 #12 C8 37 37 37 0 119.592 -0.385 0.016 0.006 -0.411
C8 C9 #12 H9 37 37 5 0 120.220 -0.351 0.016 -0.003 0.250
H9 C9 #12 C8 5 37 37 0 120.220 -0.351 0.003 -0.001 0.279
C10 C9 #12 H9 37 37 5 0 120.189 -0.382 0.016 -0.004 0.250
H9 C9 #12 C10 5 37 37 0 120.189 -0.382 0.003 -0.001 0.279
C9 C10 #13 C11 37 37 37 0 120.039 0.062 0.016 -0.001 -0.411
C11 C10 #13 C9 37 37 37 0 120.039 0.062 0.024 -0.002 -0.411
C9 C10 #13 H10 37 37 5 0 120.043 -0.528 0.016 -0.005 0.250
H10 C10 #13 C9 5 37 37 0 120.043 -0.528 0.003 -0.001 0.279
C11 C10 #13 H10 37 37 5 0 119.917 -0.654 0.024 -0.010 0.250
H10 C10 #13 C11 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279
C6 C11 #14 C10 37 37 37 0 122.186 2.209 0.038 -0.086 -0.411
C10 C11 #14 C6 37 37 37 0 122.186 2.209 0.024 -0.056 -0.411
C6 C11 #14 H11 37 37 5 0 119.797 -0.774 0.038 -0.018 0.250
H11 C11 #14 C6 5 37 37 0 119.797 -0.774 0.006 -0.003 0.279
C10 C11 #14 H11 37 37 5 0 118.017 -2.554 0.024 -0.039 0.250
H11 C11 #14 C10 5 37 37 0 118.017 -2.554 0.006 -0.010 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.5091
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 C2 N1 #5 7 3 20 10 -4.236 0.051 0.129
O1 C1 N1 C2 #3 7 3 10 20 3.538 0.035 0.129
C2 C1 N1 O1 #1 20 3 10 7 -2.756 0.021 0.129
C1 N1 C3 H1 #17 3 10 20 28 -40.014 -0.702 -0.020
C1 N1 H1 C3 #4 3 10 28 20 45.536 -0.909 -0.020
C3 N1 H1 C1 #2 20 10 28 3 -53.531 -1.256 -0.020
C3 C6 C7 C11 #14 20 37 37 37 0.256 0.000 0.035
C3 C6 C11 C7 #10 20 37 37 37 -0.263 0.000 0.035
C7 C6 C11 C3 #4 37 37 37 20 0.244 0.000 0.035
C6 C7 C8 H7 #22 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.116 0.000 0.015
C7 C8 H8 C9 #12 37 37 5 37 0.116 0.000 0.015
C9 C8 H8 C7 #10 37 37 5 37 -0.116 0.000 0.015
C8 C9 C10 H9 #24 37 37 37 5 -0.175 0.000 0.015
C8 C9 H9 C10 #13 37 37 5 37 0.176 0.000 0.015
C10 C9 H9 C8 #11 37 37 5 37 -0.176 0.000 0.015
C9 C10 C11 H10 #25 37 37 37 5 -0.087 0.000 0.015
C9 C10 H10 C11 #14 37 37 5 37 0.087 0.000 0.015
C11 C10 H10 C9 #12 37 37 5 37 -0.087 0.000 0.015
C6 C11 C10 H11 #26 37 37 37 5 -0.153 0.000 0.015
C6 C11 H11 C10 #13 37 37 5 37 0.149 0.000 0.015
C10 C11 H11 C6 #9 37 37 5 37 -0.146 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7597
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 C2 #3 C3 7 3 20 20 0 159.135 0.000 0.000 0.000 0.000
O1 C1 #2 C2 #3 C4 7 3 20 1 0 38.383 0.269 0.000 0.400 0.400
O1 C1 #2 C2 #3 H2 7 3 20 5 0 -89.597 -0.064 0.000 0.000 -0.131
O1 C1 #2 N1 #5 C3 7 3 10 20 0 -158.926 0.776 0.000 6.000 0.000
O1 C1 #2 N1 #5 H1 7 3 10 28 0 -24.561 1.939 1.435 4.975 -0.454
C1 C2 #3 C3 #4 N1 3 20 20 10 4 15.326 0.000 0.000 0.000 0.000
C1 C2 #3 C3 #4 C6 3 20 20 37 0 -102.475 0.161 0.000 0.000 0.200
C1 C2 #3 C3 #4 H3 3 20 20 5 0 124.425 0.082 0.000 0.000 0.083
C1 C2 #3 C4 #6 C5 3 20 1 1 0 167.891 0.034 0.000 0.000 0.350
C1 C2 #3 C4 #6 O2 3 20 1 6 0 -74.607 0.049 0.000 0.000 0.350
C1 C2 #3 C4 #6 H4 3 20 1 5 0 44.136 0.057 0.000 0.000 0.350
C1 N1 #5 C3 #4 C2 3 10 20 20 4 -17.330 0.000 0.000 0.000 0.000
C1 N1 #5 C3 #4 C6 3 10 20 37 0 106.494 0.000 0.000 0.000 0.000
C1 N1 #5 C3 #4 H3 3 10 20 5 0 -128.263 0.000 0.000 0.000 0.000
C2 C1 #2 N1 #5 C3 20 3 10 20 4 17.534 0.545 0.000 6.000 0.000
C2 C1 #2 N1 #5 H1 20 3 10 28 0 151.899 1.331 0.000 6.000 0.000
C2 C3 #4 N1 #5 H1 20 20 10 28 0 -143.667 0.000 0.000 0.000 0.000
C2 C3 #4 C6 #9 C7 20 20 37 37 0 -116.929 0.000 0.000 0.000 0.000
C2 C3 #4 C6 #9 C11 20 20 37 37 0 63.377 0.000 0.000 0.000 0.000
C2 C4 #6 C5 #7 H15 20 1 1 5 0 -62.455 0.001 0.000 0.000 0.300
C2 C4 #6 C5 #7 H25 20 1 1 5 0 58.483 0.000 0.000 0.000 0.300
C2 C4 #6 C5 #7 H35 20 1 1 5 0 176.540 0.002 0.000 0.000 0.300
C2 C4 #6 O2 #8 H5 20 1 6 21 0 168.399 0.018 0.000 0.000 0.200
C3 C2 #3 C1 #2 N1 20 20 3 10 4 -16.627 -0.247 0.000 0.000 -0.300
C3 C2 #3 C4 #6 C5 20 20 1 1 0 69.872 0.023 0.000 0.000 0.350
C3 C2 #3 C4 #6 O2 20 20 1 6 0 -172.626 0.013 0.000 0.000 0.350
C3 C2 #3 C4 #6 H4 20 20 1 5 0 -53.882 0.009 0.000 0.000 0.361
C3 C6 #9 C7 #10 C8 20 37 37 37 0 179.848 0.000 0.000 7.000 0.000
C3 C6 #9 C7 #10 H7 20 37 37 5 0 -0.136 0.000 0.000 7.000 0.000
C3 C6 #9 C11 #14 C10 20 37 37 37 0 -179.845 0.000 0.000 7.000 0.000
C3 C6 #9 C11 #14 H11 20 37 37 5 0 -0.021 0.000 0.000 7.000 0.000
N1 C1 #2 C2 #3 C4 10 3 20 1 0 -137.379 -0.242 0.000 0.000 -0.300
N1 C1 #2 C2 #3 H2 10 3 20 5 0 94.641 -0.186 0.000 0.000 -0.300
N1 C3 #4 C2 #3 C4 10 20 20 1 0 131.743 0.182 0.000 0.000 0.200
N1 C3 #4 C2 #3 H2 10 20 20 5 0 -94.768 0.125 0.000 0.000 0.200
N1 C3 #4 C6 #9 C7 10 20 37 37 0 140.530 0.000 0.000 0.000 0.000
N1 C3 #4 C6 #9 C11 10 20 37 37 0 -39.164 0.000 0.000 0.000 0.000
C4 C2 #3 C3 #4 C6 1 20 20 37 0 13.942 0.175 0.000 0.000 0.200
C4 C2 #3 C3 #4 H3 1 20 20 5 0 -119.157 0.426 0.067 0.081 0.347
C5 C4 #6 C2 #3 H2 1 1 20 5 0 -64.102 0.004 0.000 0.000 0.350
C5 C4 #6 O2 #8 H5 1 1 6 21 0 -71.797 0.266 0.000 0.270 0.237
O2 C4 #6 C2 #3 H2 6 1 20 5 0 53.400 0.010 0.000 0.000 0.350
O2 C4 #6 C5 #7 H15 6 1 1 5 0 179.393 0.000 -0.654 1.072 0.279
O2 C4 #6 C5 #7 H25 6 1 1 5 0 -59.668 0.306 -0.654 1.072 0.279
O2 C4 #6 C5 #7 H35 6 1 1 5 0 58.389 0.280 -0.654 1.072 0.279
C6 C3 #4 C2 #3 H2 37 20 20 5 0 147.430 0.113 0.000 0.000 0.200
C6 C3 #4 N1 #5 H1 37 20 10 28 0 -19.843 0.000 0.000 0.000 0.000
C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.170 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000
C6 C11 #14 C10 #13 C9 37 37 37 37 0 -0.192 0.000 0.000 7.000 0.000
C6 C11 #14 C10 #13 H10 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000
C7 C6 #9 C3 #4 H3 37 37 20 5 0 16.203 0.000 0.000 0.000 0.000
C7 C6 #9 C11 #14 C10 37 37 37 37 0 0.447 0.000 0.000 7.000 0.000
C7 C6 #9 C11 #14 H11 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000
C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.112 0.000 0.000 7.000 0.000
C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000
C8 C7 #10 C6 #9 C11 37 37 37 37 0 -0.436 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.101 0.000 0.000 7.000 0.000
C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C9 C8 #11 C7 #10 H7 37 37 37 5 0 -179.845 0.000 0.000 7.000 0.000
C9 C10 #13 C11 #14 H11 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000
C10 C9 #12 C8 #11 H8 37 37 37 5 0 -179.754 0.000 0.000 7.000 0.000
C11 C6 #9 C3 #4 H3 37 37 20 5 0 -163.491 0.000 0.000 0.000 0.000
C11 C6 #9 C7 #10 H7 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000
C11 C10 #13 C9 #12 H9 37 37 37 5 0 -179.899 0.000 0.000 7.000 0.000
H2 C2 #3 C3 #4 H3 5 20 20 5 0 14.331 0.367 0.000 0.000 0.424
H2 C2 #3 C4 #6 H4 5 20 1 5 0 172.144 0.014 0.000 0.000 0.344
H3 C3 #4 N1 #5 H1 5 20 10 28 0 105.400 0.000 0.000 0.000 0.000
H4 C4 #6 C5 #7 H15 5 1 1 5 0 62.026 -0.872 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H25 5 1 1 5 0 -177.035 -0.002 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H35 5 1 1 5 0 -58.978 -0.802 0.284 -1.386 0.314
H4 C4 #6 O2 #8 H5 5 1 6 21 0 47.243 0.389 0.596 -0.276 0.346
H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.020 0.000 0.000 7.000 0.000
H8 C8 #11 C9 #12 H9 5 37 37 5 0 0.044 0.000 0.000 7.000 0.000
H9 C9 #12 C10 #13 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H10 C10 #13 C11 #14 H11 5 37 37 5 0 0.082 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 5.5529
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-18.109 17.722 43.068 -25.346 -35.632 -0.200
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 O1 #1 3.242 0.054 0.395 -0.341 -14.358 3.747 0.067
C4 #6 O1 #1 3.252 0.047 0.381 -0.335 -12.037 3.747 0.067
C4 #6 N1 #5 3.394 0.052 0.405 -0.354 -13.263 3.914 0.070
C5 #7 C1 #2 3.914 -0.068 0.079 -0.147 0.000 3.961 0.068
C5 #7 C3 #4 3.266 0.199 0.656 -0.457 0.000 3.938 0.068
C5 #7 N1 #5 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070
O2 #8 O1 #1 3.376 -0.070 0.132 -0.202 37.570 3.526 0.076
O2 #8 C1 #2 3.125 0.236 0.713 -0.477 -30.775 3.799 0.067
O2 #8 C3 #4 3.860 -0.066 0.050 -0.117 -14.423 3.771 0.068
O2 #8 N1 #5 4.250 -0.048 0.013 -0.062 34.395 3.742 0.071
C6 #9 O1 #1 4.143 -0.055 0.029 -0.084 4.875 3.916 0.061
C6 #9 C1 #2 3.168 0.676 1.383 -0.706 -4.822 4.095 0.067
C6 #9 C4 #6 3.190 0.565 1.216 -0.652 -2.325 4.075 0.067
C6 #9 C5 #7 3.525 0.055 0.397 -0.342 0.000 4.075 0.067
C7 #10 C1 #2 4.487 -0.053 0.020 -0.073 -6.334 4.095 0.067
C7 #10 C2 #3 3.815 -0.052 0.153 -0.205 -0.512 4.075 0.067
C7 #10 N1 #5 3.799 -0.053 0.154 -0.208 6.357 4.055 0.068
C7 #10 C4 #6 4.113 -0.066 0.059 -0.125 -3.350 4.075 0.067
C7 #10 C5 #7 3.938 -0.064 0.103 -0.166 0.000 4.075 0.067
C8 #11 C3 #4 3.917 -0.062 0.110 -0.172 -3.136 4.075 0.067
C9 #12 C3 #4 4.438 -0.054 0.022 -0.076 -3.696 4.075 0.067
C9 #12 C6 #9 2.846 3.307 4.957 -1.650 1.393 4.193 0.068
C10 #13 C3 #4 3.937 -0.064 0.103 -0.167 -3.120 4.075 0.067
C10 #13 N1 #5 4.476 -0.052 0.019 -0.071 7.209 4.055 0.068
C10 #13 C4 #6 4.656 -0.044 0.012 -0.055 -2.963 4.075 0.067
C10 #13 C7 #10 2.775 4.247 6.186 -1.939 1.984 4.193 0.068
C11 #14 O1 #1 4.077 -0.057 0.036 -0.093 6.880 3.916 0.061
C11 #14 C1 #2 3.440 0.145 0.560 -0.416 -8.235 4.095 0.067
C11 #14 C2 #3 3.454 0.113 0.503 -0.390 -0.565 4.075 0.067
C11 #14 N1 #5 3.115 0.761 1.510 -0.750 7.731 4.055 0.068
C11 #14 C4 #6 3.567 0.029 0.346 -0.317 -3.856 4.075 0.067
C11 #14 C5 #7 4.170 -0.065 0.049 -0.114 0.000 4.075 0.067
C11 #14 C8 #11 2.776 4.226 6.158 -1.933 1.983 4.193 0.068
H2 #15 O1 #1 3.133 -0.033 0.065 -0.098 0.000 3.280 0.036
H2 #15 N1 #5 2.656 0.502 0.900 -0.398 0.000 3.563 0.030
H2 #15 C5 #7 2.800 0.262 0.548 -0.286 0.000 3.599 0.028
H2 #15 O2 #8 2.611 0.285 0.624 -0.339 0.000 3.325 0.035
H2 #15 C6 #9 3.625 -0.022 0.044 -0.066 0.000 3.793 0.025
H3 #16 C1 #2 2.891 0.179 0.421 -0.242 0.000 3.633 0.027
H3 #16 C4 #6 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028
H3 #16 C5 #7 3.637 -0.028 0.025 -0.052 0.000 3.599 0.028
H3 #16 C7 #10 2.731 0.635 1.046 -0.411 0.000 3.793 0.025
H3 #16 C11 #14 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025
H3 #16 H2 #15 2.385 0.120 0.300 -0.179 0.000 2.970 0.022
H1 #17 C2 #3 3.018 -0.020 0.093 -0.113 1.592 3.276 0.033
H1 #17 C6 #9 2.861 0.066 0.260 -0.193 -3.418 3.403 0.031
H1 #17 C11 #14 3.052 -0.006 0.122 -0.127 -5.942 3.403 0.031
H1 #17 H3 #16 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021
H4 #18 O1 #1 3.241 -0.036 0.042 -0.078 0.000 3.280 0.036
H4 #18 C1 #2 2.776 0.332 0.646 -0.314 0.000 3.633 0.027
H4 #18 C3 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H4 #18 N1 #5 3.536 -0.030 0.033 -0.062 0.000 3.563 0.030
H4 #18 C6 #9 2.976 0.201 0.438 -0.237 0.000 3.793 0.025
H4 #18 C7 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025
H4 #18 C10 #13 3.884 -0.024 0.018 -0.042 0.000 3.793 0.025
H4 #18 C11 #14 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H4 #18 H2 #15 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022
H15 #19 C2 #3 2.801 0.260 0.545 -0.285 0.000 3.599 0.028
H15 #19 C3 #4 3.000 0.074 0.257 -0.183 0.000 3.599 0.028
H15 #19 O2 #8 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035
H15 #19 C6 #9 2.904 0.289 0.566 -0.277 0.000 3.793 0.025
H15 #19 C7 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025
H15 #19 C8 #11 3.840 -0.024 0.021 -0.045 0.000 3.793 0.025
H15 #19 C11 #14 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025
H15 #19 H4 #18 2.545 0.026 0.144 -0.118 0.000 2.970 0.022
H25 #20 C2 #3 2.752 0.336 0.656 -0.319 0.000 3.599 0.028
H25 #20 C3 #4 3.618 -0.028 0.026 -0.054 0.000 3.599 0.028
H25 #20 O2 #8 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H25 #20 H2 #15 2.596 0.010 0.114 -0.104 0.000 2.970 0.022
H25 #20 H4 #18 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H35 #21 C2 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H35 #21 O2 #8 2.621 0.267 0.597 -0.330 0.000 3.325 0.035
H35 #21 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H7 #22 C3 #4 2.792 0.273 0.564 -0.291 4.377 3.599 0.028
H7 #22 C9 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H7 #22 C10 #13 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025
H7 #22 C11 #14 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H7 #22 H3 #16 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H7 #22 H15 #19 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022
H8 #23 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025
H8 #23 C10 #13 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H8 #23 C11 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025
H8 #23 H7 #22 2.460 0.065 0.212 -0.147 2.232 2.970 0.022
H9 #24 C6 #9 3.933 -0.023 0.015 -0.039 -1.351 3.793 0.025
H9 #24 C7 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H9 #24 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 H8 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H10 #25 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025
H10 #25 C7 #10 3.862 -0.024 0.020 -0.044 -1.910 3.793 0.025
H10 #25 C8 #11 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H10 #25 H9 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H11 #26 O1 #1 3.276 -0.036 0.037 -0.073 -8.536 3.280 0.036
H11 #26 C1 #2 2.916 0.155 0.384 -0.229 9.691 3.633 0.027
H11 #26 C2 #3 3.332 -0.019 0.074 -0.093 0.781 3.599 0.028
H11 #26 C3 #4 2.852 0.196 0.450 -0.254 4.287 3.599 0.028
H11 #26 N1 #5 2.865 0.161 0.406 -0.245 -11.191 3.563 0.030
H11 #26 C4 #6 3.457 -0.026 0.047 -0.073 3.977 3.599 0.028
H11 #26 C7 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #26 C8 #11 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025
H11 #26 C9 #12 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H11 #26 H1 #17 2.695 -0.020 0.033 -0.053 6.714 2.792 0.021
H11 #26 H4 #18 2.711 -0.011 0.067 -0.078 0.000 2.970 0.022
H11 #26 H10 #25 2.453 0.070 0.219 -0.150 2.239 2.970 0.022
H5 #27 C2 #3 3.226 -0.033 0.040 -0.073 1.612 3.276 0.033
H5 #27 C5 #7 2.621 0.196 0.477 -0.281 0.000 3.276 0.033
H5 #27 H4 #18 2.209 0.151 0.344 -0.193 0.000 2.792 0.021
H5 #27 H35 #21 2.452 0.007 0.106 -0.099 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 981051410
New Structure Name/Conformational Index: DEXGIW
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 6
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 6
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CR
C4 #5 CR N5 #6 NPYL C6 #7 C5A C7 #8 C5B
C8 #9 C5B C9 #10 C5A C10 #11 C=ON O10 #12 O=CN
N11 #13 NC=O C12 #14 C=ON O13 #15 O=CN H1 #16 HNCO
H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC
H6 #21 HC H7 #22 HC H11 #23 HNCO H12 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 1
C4 #5 1 N5 #6 39 C6 #7 63 C7 #8 64
C8 #9 64 C9 #10 63 C10 #11 3 O10 #12 7
N11 #13 10 C12 #14 3 O13 #15 7 H1 #16 28
H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5
H6 #21 5 H7 #22 5 H11 #23 28 H12 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000
C4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O10 #12 0.000
N11 #13 0.000 C12 #14 0.000 O13 #15 0.000 H1 #16 0.000
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H6 #21 0.000 H7 #22 0.000 H11 #23 0.000 H12 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.494 C2 #2 0.569 O2 #3 -0.570 C3 #4 0.061
C4 #5 0.256 N5 #6 0.048 C6 #7 -0.302 C7 #8 -0.150
C8 #9 -0.086 C9 #10 -0.088 C10 #11 0.716 O10 #12 -0.570
N11 #13 -0.490 C12 #14 0.570 O13 #15 -0.570 H1 #16 0.370
H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000
H6 #21 0.150 H7 #22 0.150 H11 #23 0.370 H12 #24 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -60.11996
Bond Stretching 0.91768
Angle Bending 5.35492
Out-of-Plane Bending 0.14567
Stretch-Bend -0.00339
Bond Torsion
Rotatable Bonds 1.13831
Ring Bonds 0.09814
Total Torsion 1.23645
Nonbonded
vdW Repulsion 35.78705
vdW Attraction -20.95268
Net vdW 14.83436
Electrostatic -82.60565
RMS gradient = 3.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.373 1.369 0.004 0.006 5.829
N1 #1 C9 #10 10 63 0 1.376 1.369 0.007 0.022 6.137
N1 #1 H1 #16 10 28 0 1.018 1.015 0.003 0.005 6.663
C2 #2 O2 #3 3 7 0 1.229 1.222 0.007 0.049 12.950
C2 #2 C3 #4 3 1 0 1.517 1.492 0.025 0.176 4.190
C3 #4 C4 #5 1 1 0 1.517 1.508 0.009 0.022 4.258
C3 #4 H31 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #4 H32 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #5 N5 #6 1 39 0 1.448 1.445 0.003 0.004 6.114
C4 #5 H41 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #5 H42 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
N5 #6 C6 #7 39 63 0 1.361 1.364 -0.003 0.004 6.301
N5 #6 C9 #10 39 63 0 1.366 1.364 0.002 0.002 6.301
C6 #7 C7 #8 63 64 0 1.381 1.377 0.004 0.008 7.118
C6 #7 H6 #21 63 5 0 1.083 1.080 0.003 0.003 5.531
C7 #8 C8 #9 64 64 0 1.435 1.418 0.017 0.084 4.313
C7 #8 H7 #22 64 5 0 1.082 1.080 0.002 0.002 5.506
C8 #9 C9 #10 64 63 0 1.386 1.377 0.009 0.038 7.118
C8 #9 C10 #11 64 3 1 1.463 1.431 0.032 0.373 5.288
C10 #11 O10 #12 3 7 0 1.229 1.222 0.007 0.042 12.950
C10 #11 N11 #13 3 10 0 1.374 1.369 0.005 0.009 5.829
N11 #13 C12 #14 10 3 0 1.364 1.369 -0.005 0.012 5.829
N11 #13 H11 #23 10 28 0 1.006 1.015 -0.009 0.037 6.663
C12 #14 O13 #15 3 7 0 1.225 1.222 0.003 0.009 12.950
C12 #14 H12 #24 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 0.9177
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9 3 10 63 0 122.182 115.381 6.801 1.054 1.091
C2 N1 #1 H1 3 10 28 0 118.292 120.277 -1.985 0.050 0.575
C9 N1 #1 H1 63 10 28 0 119.526 118.099 1.427 0.028 0.640
N1 C2 #2 O2 10 3 7 0 121.414 127.152 -5.738 0.681 0.907
N1 C2 #2 C3 10 3 1 0 116.854 112.735 4.119 0.356 0.984
O2 C2 #2 C3 7 3 1 0 121.546 124.410 -2.864 0.172 0.938
C2 C3 #4 C4 3 1 1 0 112.028 107.517 4.511 0.336 0.777
C2 C3 #4 H31 3 1 5 0 109.134 108.385 0.749 0.008 0.650
C2 C3 #4 H32 3 1 5 0 107.232 108.385 -1.153 0.019 0.650
C4 C3 #4 H31 1 1 5 0 109.732 110.549 -0.817 0.009 0.636
C4 C3 #4 H32 1 1 5 0 110.511 110.549 -0.038 0.000 0.636
H31 C3 #4 H32 5 1 5 0 108.094 108.836 -0.742 0.006 0.516
C3 C4 #5 N5 1 1 39 0 110.608 109.170 1.438 0.042 0.927
C3 C4 #5 H41 1 1 5 0 111.012 110.549 0.463 0.003 0.636
C3 C4 #5 H42 1 1 5 0 111.084 110.549 0.535 0.004 0.636
N5 C4 #5 H41 39 1 5 0 108.572 106.299 2.273 0.090 0.811
N5 C4 #5 H42 39 1 5 0 106.460 106.299 0.161 0.000 0.811
H41 C4 #5 H42 5 1 5 0 108.962 108.836 0.126 0.000 0.516
C4 N5 #6 C6 1 39 63 0 127.702 123.380 4.322 0.339 0.854
C4 N5 #6 C9 1 39 63 0 121.834 123.380 -1.546 0.045 0.854
C6 N5 #6 C9 63 39 63 0 110.303 109.599 0.704 0.012 1.152
N5 C6 #7 C7 39 63 64 0 107.184 107.255 -0.071 0.000 0.813
N5 C6 #7 H6 39 63 5 0 121.778 121.127 0.651 0.006 0.617
C7 C6 #7 H6 64 63 5 0 131.027 131.721 -0.694 0.006 0.577
C6 C7 #8 C8 63 64 64 0 108.382 108.239 0.143 0.000 0.866
C6 C7 #8 H7 63 64 5 0 123.863 126.170 -2.307 0.059 0.501
C8 C7 #8 H7 64 64 5 0 127.748 127.405 0.343 0.001 0.546
C7 C8 #9 C9 64 64 63 0 105.381 108.239 -2.858 0.158 0.866
C7 C8 #9 C10 64 64 3 1 130.328 128.286 2.042 0.070 0.774
C9 C8 #9 C10 63 64 3 1 124.290 124.890 -0.600 0.007 0.828
N1 C9 #10 N5 10 63 39 0 120.516 120.356 0.160 0.001 1.084
N1 C9 #10 C8 10 63 64 0 130.744 128.750 1.994 0.074 0.867
N5 C9 #10 C8 39 63 64 0 108.718 107.255 1.463 0.038 0.813
C8 C10 #11 O10 64 3 7 1 121.944 124.133 -2.189 0.114 1.071
C8 C10 #11 N11 64 3 10 1 114.965 113.233 1.732 0.071 1.098
O10 C10 #11 N11 7 3 10 0 123.090 127.152 -4.062 0.337 0.907
C10 N11 #13 C12 3 10 3 0 123.519 120.274 3.245 0.160 0.709
C10 N11 #13 H11 3 10 28 0 121.097 120.277 0.820 0.008 0.575
C12 N11 #13 H11 3 10 28 0 115.213 120.277 -5.064 0.335 0.575
N11 C12 #14 O13 10 3 7 0 122.341 127.152 -4.811 0.476 0.907
N11 C12 #14 H12 10 3 5 0 114.792 111.761 3.031 0.172 0.874
O13 C12 #14 H12 7 3 5 0 122.866 123.439 -0.573 0.005 0.670
TOTAL ANGLE STRAIN ENERGY = 5.3549
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C9 3 10 63 0 122.182 6.801 0.004 0.019 0.300
C9 N1 #1 C2 63 10 3 0 122.182 6.801 0.007 0.036 0.300
C2 N1 #1 H1 3 10 28 0 118.292 -1.985 0.004 -0.003 0.137
H1 N1 #1 C2 28 10 3 0 118.292 -1.985 0.003 -0.001 0.066
C9 N1 #1 H1 63 10 28 0 119.526 1.427 0.007 0.008 0.300
H1 N1 #1 C9 28 10 63 0 119.526 1.427 0.003 0.001 0.100
N1 C2 #2 O2 10 3 7 0 121.414 -5.738 0.004 -0.019 0.353
O2 C2 #2 N1 7 3 10 0 121.414 -5.738 0.007 -0.081 0.771
N1 C2 #2 C3 10 3 1 0 116.854 4.119 0.004 0.028 0.732
C3 C2 #2 N1 1 3 10 0 116.854 4.119 0.025 0.057 0.223
O2 C2 #2 C3 7 3 1 0 121.546 -2.864 0.007 -0.045 0.856
C3 C2 #2 O2 1 3 7 0 121.546 -2.864 0.025 -0.027 0.154
C2 C3 #4 C4 3 1 1 0 112.028 4.511 0.025 0.026 0.092
C4 C3 #4 C2 1 1 3 0 112.028 4.511 0.009 0.020 0.211
C2 C3 #4 H31 3 1 5 0 109.134 0.749 0.025 0.007 0.157
H31 C3 #4 C2 5 1 3 0 109.134 0.749 0.002 0.000 0.115
C2 C3 #4 H32 3 1 5 0 107.232 -1.153 0.025 -0.011 0.157
H32 C3 #4 C2 5 1 3 0 107.232 -1.153 0.004 -0.001 0.115
C4 C3 #4 H31 1 1 5 0 109.732 -0.817 0.009 -0.004 0.227
H31 C3 #4 C4 5 1 1 0 109.732 -0.817 0.002 0.000 0.070
C4 C3 #4 H32 1 1 5 0 110.511 -0.038 0.009 0.000 0.227
H32 C3 #4 C4 5 1 1 0 110.511 -0.038 0.004 0.000 0.070
H31 C3 #4 H32 5 1 5 0 108.094 -0.742 0.002 0.000 0.115
H32 C3 #4 H31 5 1 5 0 108.094 -0.742 0.004 -0.001 0.115
C3 C4 #5 N5 1 1 39 0 110.608 1.438 0.009 0.004 0.144
N5 C4 #5 C3 39 1 1 0 110.608 1.438 0.003 0.007 0.595
C3 C4 #5 H41 1 1 5 0 111.012 0.463 0.009 0.002 0.227
H41 C4 #5 C3 5 1 1 0 111.012 0.463 0.002 0.000 0.070
C3 C4 #5 H42 1 1 5 0 111.084 0.535 0.009 0.003 0.227
H42 C4 #5 C3 5 1 1 0 111.084 0.535 0.003 0.000 0.070
N5 C4 #5 H41 39 1 5 0 108.572 2.273 0.003 0.011 0.607
H41 C4 #5 N5 5 1 39 0 108.572 2.273 0.002 0.001 0.092
N5 C4 #5 H42 39 1 5 0 106.460 0.161 0.003 0.001 0.607
H42 C4 #5 N5 5 1 39 0 106.460 0.161 0.003 0.000 0.092
H41 C4 #5 H42 5 1 5 0 108.962 0.126 0.002 0.000 0.115
H42 C4 #5 H41 5 1 5 0 108.962 0.126 0.003 0.000 0.115
C4 N5 #6 C6 1 39 63 0 127.702 4.322 0.003 0.011 0.313
C6 N5 #6 C4 63 39 1 0 127.702 4.322 -0.003 -0.016 0.500
C4 N5 #6 C9 1 39 63 0 121.834 -1.546 0.003 -0.004 0.313
C9 N5 #6 C4 63 39 1 0 121.834 -1.546 0.002 -0.004 0.500
C6 N5 #6 C9 63 39 63 0 110.303 0.704 -0.003 -0.002 0.469
C9 N5 #6 C6 63 39 63 0 110.303 0.704 0.002 0.002 0.469
N5 C6 #7 C7 39 63 64 0 107.184 -0.071 -0.003 0.000 0.422
C7 C6 #7 N5 64 63 39 0 107.184 -0.071 0.004 0.000 0.409
N5 C6 #7 H6 39 63 5 0 121.778 0.651 -0.003 -0.003 0.654
H6 C6 #7 N5 5 63 39 0 121.778 0.651 0.003 0.000 0.009
C7 C6 #7 H6 64 63 5 0 131.027 -0.694 0.004 -0.002 0.370
H6 C6 #7 C7 5 63 64 0 131.027 -0.694 0.003 0.000 0.055
C6 C7 #8 C8 63 64 64 0 108.382 0.143 0.004 0.000 0.206
C8 C7 #8 C6 64 64 63 0 108.382 0.143 0.017 0.000 0.030
C6 C7 #8 H7 63 64 5 0 123.863 -2.307 0.004 -0.008 0.345
H7 C7 #8 C6 5 64 63 0 123.863 -2.307 0.002 -0.001 0.086
C8 C7 #8 H7 64 64 5 0 127.748 0.343 0.017 0.005 0.369
H7 C7 #8 C8 5 64 64 0 127.748 0.343 0.002 0.000 0.085
C7 C8 #9 C9 64 64 63 0 105.381 -2.858 0.017 -0.004 0.030
C9 C8 #9 C7 63 64 64 0 105.381 -2.858 0.009 -0.013 0.206
C7 C8 #9 C10 64 64 3 1 130.328 2.042 0.017 0.026 0.300
C10 C8 #9 C7 3 64 64 1 130.328 2.042 0.032 0.050 0.300
C9 C8 #9 C10 63 64 3 1 124.290 -0.600 0.009 -0.004 0.300
C10 C8 #9 C9 3 64 63 1 124.290 -0.600 0.032 -0.015 0.300
N1 C9 #10 N5 10 63 39 0 120.516 0.160 0.007 0.001 0.300
N5 C9 #10 N1 39 63 10 0 120.516 0.160 0.002 0.000 0.300
N1 C9 #10 C8 10 63 64 0 130.744 1.994 0.007 0.011 0.300
C8 C9 #10 N1 64 63 10 0 130.744 1.994 0.009 0.013 0.300
N5 C9 #10 C8 39 63 64 0 108.718 1.463 0.002 0.003 0.422
C8 C9 #10 N5 64 63 39 0 108.718 1.463 0.009 0.013 0.409
C8 C10 #11 O10 64 3 7 2 121.944 -2.189 0.032 -0.053 0.300
O10 C10 #11 C8 7 3 64 2 121.944 -2.189 0.007 -0.011 0.300
C8 C10 #11 N11 64 3 10 2 114.965 1.732 0.032 0.042 0.300
N11 C10 #11 C8 10 3 64 2 114.965 1.732 0.005 0.006 0.300
O10 C10 #11 N11 7 3 10 0 123.090 -4.062 0.007 -0.053 0.771
N11 C10 #11 O10 10 3 7 0 123.090 -4.062 0.005 -0.017 0.353
C10 N11 #13 C12 3 10 3 0 123.519 3.245 0.005 -0.008 -0.219
C12 N11 #13 C10 3 10 3 0 123.519 3.245 -0.005 0.009 -0.219
C10 N11 #13 H11 3 10 28 0 121.097 0.820 0.005 0.001 0.137
H11 N11 #13 C10 28 10 3 0 121.097 0.820 -0.009 -0.001 0.066
C12 N11 #13 H11 3 10 28 0 115.213 -5.064 -0.005 0.009 0.137
H11 N11 #13 C12 28 10 3 0 115.213 -5.064 -0.009 0.007 0.066
N11 C12 #14 O13 10 3 7 0 122.341 -4.811 -0.005 0.023 0.353
O13 C12 #14 N11 7 3 10 0 122.341 -4.811 0.003 -0.029 0.771
N11 C12 #14 H12 10 3 5 0 114.792 3.031 -0.005 -0.025 0.619
H12 C12 #14 N11 5 3 10 0 114.792 3.031 0.001 0.002 0.169
O13 C12 #14 H12 7 3 5 0 122.866 -0.573 0.003 -0.004 0.805
H12 C12 #14 O13 5 3 7 0 122.866 -0.573 0.001 0.000 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0034
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C9 H1 #16 3 10 63 28 0.000 0.000 -0.020
C2 N1 H1 C9 #10 3 10 28 63 0.000 0.000 -0.020
C9 N1 H1 C2 #2 63 10 28 3 0.000 0.000 -0.020
N1 C2 O2 C3 #4 10 3 7 1 -4.346 0.053 0.129
N1 C2 C3 O2 #3 10 3 1 7 4.157 0.049 0.129
O2 C2 C3 N1 #1 7 3 1 10 -4.353 0.054 0.129
C4 N5 C6 C9 #10 1 39 63 63 4.315 0.005 0.012
C4 N5 C9 C6 #7 1 39 63 63 -4.018 0.004 0.012
C6 N5 C9 C4 #5 63 39 63 1 3.639 0.003 0.012
N5 C6 C7 H6 #21 39 63 64 5 -0.938 0.000 0.019
N5 C6 H6 C7 #8 39 63 5 64 1.054 0.000 0.019
C7 C6 H6 N5 #6 64 63 5 39 -1.188 0.001 0.019
C6 C7 C8 H7 #22 63 64 64 5 -0.747 0.000 0.006
C6 C7 H7 C8 #9 63 64 5 64 0.854 0.000 0.006
C8 C7 H7 C6 #7 64 64 5 63 -0.896 0.000 0.006
C7 C8 C9 C10 #11 64 64 63 3 0.221 0.000 0.040
C7 C8 C10 C9 #10 64 64 3 63 -0.279 0.000 0.040
C9 C8 C10 C7 #8 63 64 3 64 0.257 0.000 0.040
N1 C9 N5 C8 #9 10 63 39 64 1.475 0.002 0.050
N1 C9 C8 N5 #6 10 63 64 39 -1.678 0.003 0.050
N5 C9 C8 N1 #1 39 63 64 10 1.342 0.002 0.050
C8 C10 O10 N11 #13 64 3 7 10 -0.322 0.000 0.116
C8 C10 N11 O10 #12 64 3 10 7 0.302 0.000 0.116
O10 C10 N11 C8 #9 7 3 10 64 -0.326 0.000 0.116
C10 N11 C12 H11 #23 3 10 3 28 4.271 -0.012 -0.030
C10 N11 H11 C12 #14 3 10 28 3 -4.158 -0.011 -0.030
C12 N11 H11 C10 #11 3 10 28 3 3.935 -0.010 -0.030
N11 C12 O13 H12 #24 10 3 7 5 -0.314 0.000 0.102
N11 C12 H12 O13 #15 10 3 5 7 0.292 0.000 0.102
O13 C12 H12 N11 #13 7 3 5 10 -0.316 0.000 0.102
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1457
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #4 C4 10 3 1 1 0 36.027 0.025 -0.927 1.112 1.388
N1 C2 #2 C3 #4 H31 10 3 1 5 0 157.754 0.110 -0.412 0.693 0.087
N1 C2 #2 C3 #4 H32 10 3 1 5 0 -85.387 0.499 -0.412 0.693 0.087
N1 C9 #10 N5 #6 C4 10 63 39 1 0 -4.546 0.025 0.000 4.000 0.000
N1 C9 #10 N5 #6 C6 10 63 39 63 0 179.739 0.000 0.000 4.000 0.000
N1 C9 #10 C8 #9 C7 10 63 64 64 0 179.979 0.000 0.000 7.000 0.000
N1 C9 #10 C8 #9 C10 10 63 64 3 0 -0.288 0.000 0.000 7.000 0.000
C2 N1 #1 C9 #10 N5 3 10 63 39 0 -8.256 0.124 0.000 6.000 0.000
C2 N1 #1 C9 #10 C8 3 10 63 64 0 173.691 0.072 0.000 6.000 0.000
C2 C3 #4 C4 #5 N5 3 1 1 39 0 -45.406 0.042 0.000 0.000 0.300
C2 C3 #4 C4 #5 H41 3 1 1 5 0 -166.000 0.000 -0.256 0.058 0.000
C2 C3 #4 C4 #5 H42 3 1 1 5 0 72.590 -0.113 -0.256 0.058 0.000
O2 C2 #2 N1 #1 C9 7 3 10 63 0 175.969 0.030 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -4.022 1.009 1.435 4.975 -0.454
O2 C2 #2 C3 #4 C4 7 3 1 1 0 -148.853 0.269 0.825 0.139 0.325
O2 C2 #2 C3 #4 H31 7 3 1 5 0 -27.126 0.507 0.659 -1.407 0.308
O2 C2 #2 C3 #4 H32 7 3 1 5 0 89.733 -0.924 0.659 -1.407 0.308
C3 C2 #2 N1 #1 C9 1 3 10 63 0 -8.904 0.144 0.000 6.000 0.000
C3 C2 #2 N1 #1 H1 1 3 10 28 0 171.105 0.208 -0.294 5.805 1.342
C3 C4 #5 N5 #6 C6 1 1 39 63 0 -153.380 -0.039 0.000 -0.080 -0.056
C3 C4 #5 N5 #6 C9 1 1 39 63 0 31.702 -0.048 0.000 -0.080 -0.056
C4 N5 #6 C6 #7 C7 1 39 63 64 0 -174.315 0.039 0.000 4.000 0.000
C4 N5 #6 C6 #7 H6 1 39 63 5 0 4.582 0.026 0.000 4.000 0.000
C4 N5 #6 C9 #10 C8 1 39 63 64 0 173.896 0.045 0.000 4.000 0.000
N5 C4 #5 C3 #4 H31 39 1 1 5 0 -166.790 0.032 0.000 0.000 0.278
N5 C4 #5 C3 #4 H32 39 1 1 5 0 74.102 0.036 0.000 0.000 0.278
N5 C6 #7 C7 #8 C8 39 63 64 64 0 0.040 0.000 0.000 7.000 0.000
N5 C6 #7 C7 #8 H7 39 63 64 5 0 179.140 0.002 0.000 7.000 0.000
N5 C9 #10 N1 #1 H1 39 63 10 28 0 171.734 0.124 0.000 6.000 0.000
N5 C9 #10 C8 #9 C7 39 63 64 64 0 1.751 0.007 0.000 7.000 0.000
N5 C9 #10 C8 #9 C10 39 63 64 3 0 -178.516 0.005 0.000 7.000 0.000
C6 N5 #6 C4 #5 H41 63 39 1 5 0 -31.342 -0.053 0.000 0.000 -0.113
C6 N5 #6 C4 #5 H42 63 39 1 5 0 85.833 -0.044 0.000 0.000 -0.113
C6 N5 #6 C9 #10 C8 63 39 63 64 0 -1.819 0.004 0.000 4.000 0.000
C6 C7 #8 C8 #9 C9 63 64 64 63 0 -1.102 0.003 0.000 7.000 0.000
C6 C7 #8 C8 #9 C10 63 64 64 3 0 179.187 0.001 0.000 7.000 0.000
C7 C6 #7 N5 #6 C9 64 63 39 63 0 1.083 0.001 0.000 4.000 0.000
C7 C8 #9 C10 #11 O10 64 64 3 7 1 -177.342 0.005 0.000 2.500 0.000
C7 C8 #9 C10 #11 N11 64 64 3 10 1 2.302 0.004 0.000 2.500 0.000
C8 C7 #8 C6 #7 H6 64 64 63 5 0 -178.717 0.004 0.000 7.000 0.000
C8 C9 #10 N1 #1 H1 64 63 10 28 0 -6.318 0.073 0.000 6.000 0.000
C8 C10 #11 N11 #13 C12 64 3 10 3 2 177.251 0.014 0.000 6.000 0.000
C8 C10 #11 N11 #13 H11 64 3 10 28 2 2.240 0.009 0.000 6.000 0.000
C9 N5 #6 C4 #5 H41 63 39 1 5 0 153.739 -0.046 0.000 0.000 -0.113
C9 N5 #6 C4 #5 H42 63 39 1 5 0 -89.086 -0.054 0.000 0.000 -0.113
C9 N5 #6 C6 #7 H6 63 39 63 5 0 179.980 0.000 0.000 4.000 0.000
C9 C8 #9 C7 #8 H7 63 64 64 5 0 179.843 0.000 0.000 7.000 0.000
C9 C8 #9 C10 #11 O10 63 64 3 7 1 2.995 0.007 0.000 2.500 0.000
C9 C8 #9 C10 #11 N11 63 64 3 10 1 -177.360 0.005 0.000 2.500 0.000
C10 C8 #9 C7 #8 H7 3 64 64 5 0 0.132 0.000 0.000 7.000 0.000
C10 N11 #13 C12 #14 O13 3 10 3 7 0 -175.957 -0.004 0.776 -0.585 -0.145
C10 N11 #13 C12 #14 H12 3 10 3 5 0 3.697 -0.521 -0.751 5.348 0.209
O10 C10 #11 N11 #13 C12 7 3 10 3 0 -3.109 0.630 0.776 -0.585 -0.145
O10 C10 #11 N11 #13 H11 7 3 10 28 0 -178.121 0.005 1.435 4.975 -0.454
O13 C12 #14 N11 #13 H11 7 3 10 28 0 -0.679 0.982 1.435 4.975 -0.454
H31 C3 #4 C4 #5 H41 5 1 1 5 0 72.616 -1.045 0.284 -1.386 0.314
H31 C3 #4 C4 #5 H42 5 1 1 5 0 -48.793 -0.523 0.284 -1.386 0.314
H32 C3 #4 C4 #5 H41 5 1 1 5 0 -46.492 -0.452 0.284 -1.386 0.314
H32 C3 #4 C4 #5 H42 5 1 1 5 0 -167.901 -0.027 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 63 64 5 0 0.383 0.000 0.000 7.000 0.000
H11 N11 #13 C12 #14 H12 28 10 3 5 0 178.976 0.002 -0.388 5.972 0.459
TOTAL TORSION STRAIN ENERGY = 1.2365
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-66.633 14.834 35.787 -20.953 -82.606 1.138
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 N1 #1 2.831 1.711 2.847 -1.136 -10.917 3.914 0.070
C4 #5 O2 #3 3.611 -0.063 0.106 -0.169 -9.911 3.747 0.067
N5 #6 C2 #2 2.806 2.312 3.657 -1.345 2.362 3.984 0.070
N5 #6 O2 #3 4.029 -0.060 0.029 -0.089 -2.209 3.776 0.068
C6 #7 N1 #1 3.535 0.038 0.369 -0.332 10.350 4.055 0.068
C6 #7 C2 #2 4.149 -0.066 0.057 -0.123 -13.572 4.095 0.067
C6 #7 C3 #4 3.719 -0.033 0.209 -0.242 -1.216 4.075 0.067
C7 #8 N1 #1 3.603 0.001 0.294 -0.293 5.052 4.055 0.068
C7 #8 C2 #2 4.594 -0.048 0.015 -0.063 -6.103 4.095 0.067
C7 #8 C3 #4 4.572 -0.048 0.015 -0.063 -0.657 4.075 0.067
C7 #8 C4 #5 3.621 0.001 0.289 -0.287 -2.601 4.075 0.067
C8 #9 C2 #2 3.734 -0.032 0.212 -0.244 -3.220 4.095 0.067
C8 #9 C3 #4 4.157 -0.065 0.052 -0.117 -0.414 4.075 0.067
C8 #9 C4 #5 3.616 0.004 0.293 -0.290 -1.493 4.075 0.067
C9 #10 O2 #3 3.527 -0.016 0.225 -0.241 3.477 3.916 0.061
C9 #10 C3 #4 2.804 2.823 4.308 -1.485 -0.466 4.075 0.067
C10 #11 N1 #1 3.113 0.507 1.148 -0.641 -27.853 3.938 0.070
C10 #11 C2 #2 4.477 -0.048 0.015 -0.063 29.885 3.984 0.068
C10 #11 N5 #6 3.644 -0.036 0.214 -0.250 2.298 3.984 0.070
C10 #11 C6 #7 3.718 -0.027 0.224 -0.251 -14.274 4.095 0.067
O10 #12 N1 #1 2.916 0.573 1.249 -0.675 31.529 3.717 0.070
O10 #12 C2 #2 4.240 -0.047 0.014 -0.061 -25.103 3.776 0.066
O10 #12 N5 #6 4.218 -0.050 0.016 -0.066 -2.111 3.776 0.068
O10 #12 C7 #8 3.717 -0.053 0.118 -0.171 5.653 3.916 0.061
O10 #12 C9 #10 2.897 1.133 1.989 -0.857 4.221 3.916 0.061
N11 #13 N1 #1 4.464 -0.047 0.012 -0.058 17.809 3.890 0.072
N11 #13 C6 #7 4.305 -0.060 0.031 -0.092 11.269 4.055 0.068
N11 #13 C7 #8 2.976 1.393 2.398 -1.005 6.050 4.055 0.068
N11 #13 C9 #10 3.699 -0.033 0.214 -0.247 2.851 4.055 0.068
C12 #14 C7 #8 4.335 -0.060 0.032 -0.092 -6.475 4.095 0.067
C12 #14 C8 #9 3.687 -0.018 0.247 -0.265 -3.267 4.095 0.067
C12 #14 O10 #12 2.800 1.182 2.091 -0.909 -28.389 3.776 0.066
O13 #15 C10 #11 3.530 -0.050 0.153 -0.204 -28.390 3.776 0.066
O13 #15 O10 #12 4.023 -0.048 0.012 -0.060 26.487 3.493 0.076
H1 #16 O2 #3 2.502 -0.019 0.014 -0.033 -20.585 2.443 0.019
H1 #16 C3 #4 3.389 -0.032 0.021 -0.053 1.634 3.276 0.033
H1 #16 N5 #6 3.293 -0.034 0.035 -0.069 1.312 3.299 0.034
H1 #16 C8 #9 2.789 0.119 0.347 -0.228 -2.791 3.403 0.031
H1 #16 C10 #11 2.881 0.017 0.175 -0.158 30.020 3.299 0.033
H1 #16 O10 #12 2.300 -0.016 0.041 -0.056 -29.805 2.443 0.019
H31 #17 N1 #1 3.338 -0.023 0.068 -0.091 0.000 3.563 0.030
H31 #17 O2 #3 2.566 0.310 0.666 -0.356 0.000 3.280 0.036
H31 #17 N5 #6 3.371 -0.020 0.073 -0.093 0.000 3.633 0.028
H31 #17 C9 #10 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025
H32 #18 N1 #1 2.907 0.123 0.346 -0.223 0.000 3.563 0.030
H32 #18 O2 #3 2.891 0.008 0.173 -0.165 0.000 3.280 0.036
H32 #18 N5 #6 2.818 0.277 0.572 -0.295 0.000 3.633 0.028
H32 #18 C6 #7 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H32 #18 C9 #10 3.158 0.066 0.228 -0.162 0.000 3.793 0.025
H41 #19 N1 #1 3.823 -0.026 0.012 -0.037 0.000 3.563 0.030
H41 #19 C2 #2 3.457 -0.024 0.052 -0.076 0.000 3.633 0.027
H41 #19 C6 #7 2.691 0.750 1.202 -0.452 0.000 3.793 0.025
H41 #19 C7 #8 3.985 -0.023 0.013 -0.036 0.000 3.793 0.025
H41 #19 C9 #10 3.305 0.014 0.135 -0.121 0.000 3.793 0.025
H41 #19 H31 #17 2.583 0.014 0.121 -0.107 0.000 2.970 0.022
H41 #19 H32 #18 2.432 0.083 0.241 -0.158 0.000 2.970 0.022
H42 #20 N1 #1 3.207 -0.008 0.111 -0.118 0.000 3.563 0.030
H42 #20 C2 #2 2.883 0.187 0.434 -0.246 0.000 3.633 0.027
H42 #20 C6 #7 2.969 0.209 0.449 -0.241 0.000 3.793 0.025
H42 #20 C7 #8 4.020 -0.022 0.012 -0.034 0.000 3.793 0.025
H42 #20 C8 #9 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025
H42 #20 C9 #10 2.926 0.260 0.524 -0.264 0.000 3.793 0.025
H42 #20 H31 #17 2.433 0.082 0.240 -0.158 0.000 2.970 0.022
H42 #20 H32 #18 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H6 #21 C4 #5 2.827 0.225 0.494 -0.269 3.319 3.599 0.028
H6 #21 C8 #9 3.349 0.004 0.115 -0.111 -0.945 3.793 0.025
H6 #21 C9 #10 3.261 0.026 0.158 -0.131 -0.988 3.793 0.025
H6 #21 H41 #19 2.595 0.010 0.114 -0.104 0.000 2.970 0.022
H7 #22 N5 #6 3.245 -0.003 0.116 -0.119 0.540 3.633 0.028
H7 #22 C9 #10 3.298 0.016 0.138 -0.122 -0.977 3.793 0.025
H7 #22 C10 #11 3.055 0.058 0.227 -0.169 8.613 3.633 0.027
H7 #22 N11 #13 2.895 0.134 0.363 -0.229 -8.288 3.563 0.030
H7 #22 H6 #21 2.696 -0.009 0.072 -0.081 2.041 2.970 0.022
H11 #23 C7 #8 2.606 0.368 0.721 -0.353 -6.939 3.403 0.031
H11 #23 C8 #9 2.554 0.484 0.885 -0.402 -3.043 3.403 0.031
H11 #23 O13 #15 2.451 -0.019 0.018 -0.037 -21.003 2.443 0.019
H11 #23 H7 #22 2.191 0.172 0.375 -0.203 8.222 2.792 0.021
H12 #24 C8 #9 4.033 -0.022 0.011 -0.033 -0.420 3.793 0.025
H12 #24 C10 #11 2.589 0.795 1.285 -0.490 4.054 3.633 0.027
H12 #24 O10 #12 2.454 0.581 1.054 -0.473 -4.535 3.280 0.036
H12 #24 H11 #23 2.956 -0.019 0.010 -0.029 1.840 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10 981051410
New Structure Name/Conformational Index: DEZDUH
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
SUBRING 3 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F F2 #2 F F3 #3 F F4 #4 F
F5 #5 F F6 #6 F C1 #7 CR4R C2 #8 CR4R
C3 #9 CR C4 #10 CR C5 #11 CR4R C6 #12 CR4R
C7 #13 CR C8 #14 CR H4 #15 HC H4_ #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H7_ #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 F2 #2 11 F3 #3 11 F4 #4 11
F5 #5 11 F6 #6 11 C1 #7 20 C2 #8 20
C3 #9 1 C4 #10 1 C5 #11 20 C6 #12 20
C7 #13 1 C8 #14 1 H4 #15 5 H4_ #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H7_ #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 F2 #2 0.000 F3 #3 0.000 F4 #4 0.000
F5 #5 0.000 F6 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 H4 #15 0.000 H4_ #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.298 F2 #2 -0.298 F3 #3 -0.340 F4 #4 -0.340
F5 #5 -0.340 F6 #6 -0.340 C1 #7 0.298 C2 #8 0.298
C3 #9 0.680 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.680 H4 #15 0.000 H4_ #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 50.63786
Bond Stretching 2.18304
Angle Bending 29.82331
Out-of-Plane Bending 0.00000
Stretch-Bend -3.06309
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 12.39415
Total Torsion 12.39415
Nonbonded
vdW Repulsion 14.16664
vdW Attraction -12.84701
Net vdW 1.31963
Electrostatic 7.98083
RMS gradient = 2.50E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 C1 #7 11 20 0 1.344 1.348 -0.004 0.007 6.339
F2 #2 C2 #8 11 20 0 1.344 1.348 -0.004 0.008 6.339
F3 #3 C3 #9 11 1 0 1.349 1.360 -0.011 0.053 6.011
F4 #4 C3 #9 11 1 0 1.345 1.360 -0.015 0.094 6.011
F5 #5 C8 #14 11 1 0 1.345 1.360 -0.015 0.095 6.011
F6 #6 C8 #14 11 1 0 1.349 1.360 -0.011 0.053 6.011
C1 #7 C2 #8 20 20 0 1.549 1.526 0.023 0.136 3.663
C1 #7 C5 #11 20 20 0 1.567 1.526 0.041 0.408 3.663
C1 #7 C8 #14 20 1 0 1.512 1.504 0.008 0.021 4.650
C2 #8 C3 #9 20 1 0 1.512 1.504 0.008 0.021 4.650
C2 #8 C6 #12 20 20 0 1.567 1.526 0.041 0.408 3.663
C3 #9 C4 #10 1 1 0 1.515 1.508 0.007 0.016 4.258
C4 #10 C5 #11 1 20 0 1.523 1.504 0.019 0.122 4.650
C4 #10 H4 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H4_ #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #11 C6 #12 20 20 0 1.576 1.526 0.050 0.598 3.663
C5 #11 H5 #17 20 5 0 1.091 1.093 -0.002 0.002 4.852
C6 #12 C7 #13 20 1 0 1.523 1.504 0.019 0.121 4.650
C6 #12 H6 #18 20 5 0 1.091 1.093 -0.002 0.001 4.852
C7 #13 C8 #14 1 1 0 1.515 1.508 0.007 0.016 4.258
C7 #13 H7 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 H7_ #20 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.1830
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
F1 C1 #7 C2 11 20 20 0 120.881 116.673 4.208 0.396 1.051
F1 C1 #7 C5 11 20 20 0 118.999 116.673 2.326 0.123 1.051
F1 C1 #7 C8 11 20 1 0 116.009 110.993 5.016 0.624 1.173
C2 C1 #7 C5 20 20 20 4 80.583 90.294 -9.711 2.536 1.149
C2 C1 #7 C8 20 20 1 0 107.302 113.313 -6.011 0.414 0.502
C5 C1 #7 C8 20 20 1 0 107.547 113.313 -5.766 0.381 0.502
F2 C2 #8 C1 11 20 20 0 120.879 116.673 4.206 0.396 1.051
F2 C2 #8 C3 11 20 1 0 116.010 110.993 5.017 0.625 1.173
F2 C2 #8 C6 11 20 20 0 119.002 116.673 2.329 0.123 1.051
C1 C2 #8 C3 20 20 1 0 107.300 113.313 -6.013 0.415 0.502
C1 C2 #8 C6 20 20 20 4 80.580 90.294 -9.714 2.538 1.149
C3 C2 #8 C6 1 20 20 0 107.548 113.313 -5.765 0.381 0.502
F3 C3 #9 F4 11 1 11 0 109.122 106.081 3.041 0.325 1.638
F3 C3 #9 C2 11 1 20 0 111.141 107.637 3.504 0.326 1.243
F3 C3 #9 C4 11 1 1 0 111.511 108.313 3.198 0.269 1.225
F4 C3 #9 C2 11 1 20 0 112.120 107.637 4.483 0.530 1.243
F4 C3 #9 C4 11 1 1 0 112.382 108.313 4.069 0.432 1.225
C2 C3 #9 C4 20 1 1 0 100.386 108.659 -8.273 1.620 1.021
C3 C4 #10 C5 1 1 20 0 98.573 108.659 -10.086 2.437 1.021
C3 C4 #10 H4 1 1 5 0 112.434 110.549 1.885 0.049 0.636
C3 C4 #10 H4_ 1 1 5 0 112.438 110.549 1.889 0.049 0.636
C5 C4 #10 H4 20 1 5 0 111.523 111.000 0.523 0.004 0.706
C5 C4 #10 H4_ 20 1 5 0 111.536 111.000 0.536 0.004 0.706
H4 C4 #10 H4_ 5 1 5 0 109.949 108.836 1.113 0.014 0.516
C1 C5 #11 C4 20 20 1 0 107.051 113.313 -6.262 0.450 0.502
C1 C5 #11 C6 20 20 20 4 79.757 90.294 -10.537 3.002 1.149
C1 C5 #11 H5 20 20 5 0 118.458 113.940 4.518 0.244 0.564
C4 C5 #11 C6 1 20 20 0 108.284 113.313 -5.029 0.288 0.502
C4 C5 #11 H5 1 20 5 0 118.530 114.057 4.473 0.177 0.417
C6 C5 #11 H5 20 20 5 0 118.166 113.940 4.226 0.214 0.564
C2 C6 #12 C5 20 20 20 4 79.759 90.294 -10.535 3.001 1.149
C2 C6 #12 C7 20 20 1 0 107.054 113.313 -6.259 0.450 0.502
C2 C6 #12 H6 20 20 5 0 118.457 113.940 4.517 0.244 0.564
C5 C6 #12 C7 20 20 1 0 108.284 113.313 -5.029 0.288 0.502
C5 C6 #12 H6 20 20 5 0 118.169 113.940 4.229 0.215 0.564
C7 C6 #12 H6 1 20 5 0 118.526 114.057 4.469 0.177 0.417
C6 C7 #13 C8 20 1 1 0 98.577 108.659 -10.082 2.435 1.021
C6 C7 #13 H7 20 1 5 0 111.530 111.000 0.530 0.004 0.706
C6 C7 #13 H7_ 20 1 5 0 111.540 111.000 0.540 0.005 0.706
C8 C7 #13 H7 1 1 5 0 112.432 110.549 1.883 0.049 0.636
C8 C7 #13 H7_ 1 1 5 0 112.429 110.549 1.880 0.049 0.636
H7 C7 #13 H7_ 5 1 5 0 109.946 108.836 1.110 0.014 0.516
F5 C8 #14 F6 11 1 11 0 109.122 106.081 3.041 0.325 1.638
F5 C8 #14 C1 11 1 20 0 112.116 107.637 4.479 0.530 1.243
F5 C8 #14 C7 11 1 1 0 112.390 108.313 4.077 0.434 1.225
F6 C8 #14 C1 11 1 20 0 111.140 107.637 3.503 0.326 1.243
F6 C8 #14 C7 11 1 1 0 111.514 108.313 3.201 0.269 1.225
C1 C8 #14 C7 20 1 1 0 100.381 108.659 -8.278 1.623 1.021
TOTAL ANGLE STRAIN ENERGY = 29.8233
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
F1 C1 #7 C2 11 20 20 0 120.881 4.208 -0.004 -0.013 0.300
C2 C1 #7 F1 20 20 11 0 120.881 4.208 0.023 0.074 0.300
F1 C1 #7 C5 11 20 20 0 118.999 2.326 -0.004 -0.007 0.300
C5 C1 #7 F1 20 20 11 0 118.999 2.326 0.041 0.072 0.300
F1 C1 #7 C8 11 20 1 0 116.009 5.016 -0.004 -0.015 0.300
C8 C1 #7 F1 1 20 11 0 116.009 5.016 0.008 0.030 0.300
C2 C1 #7 C5 20 20 20 4 80.583 -9.711 0.023 -0.161 0.283
C5 C1 #7 C2 20 20 20 4 80.583 -9.711 0.041 -0.283 0.283
C2 C1 #7 C8 20 20 1 0 107.302 -6.011 0.023 -0.001 0.004
C8 C1 #7 C2 1 20 20 0 107.302 -6.011 0.008 -0.022 0.179
C5 C1 #7 C8 20 20 1 0 107.547 -5.766 0.041 -0.002 0.004
C8 C1 #7 C5 1 20 20 0 107.547 -5.766 0.008 -0.021 0.179
F2 C2 #8 C1 11 20 20 0 120.879 4.206 -0.004 -0.013 0.300
C1 C2 #8 F2 20 20 11 0 120.879 4.206 0.023 0.074 0.300
F2 C2 #8 C3 11 20 1 0 116.010 5.017 -0.004 -0.015 0.300
C3 C2 #8 F2 1 20 11 0 116.010 5.017 0.008 0.030 0.300
F2 C2 #8 C6 11 20 20 0 119.002 2.329 -0.004 -0.007 0.300
C6 C2 #8 F2 20 20 11 0 119.002 2.329 0.041 0.072 0.300
C1 C2 #8 C3 20 20 1 0 107.300 -6.013 0.023 -0.001 0.004
C3 C2 #8 C1 1 20 20 0 107.300 -6.013 0.008 -0.022 0.179
C1 C2 #8 C6 20 20 20 4 80.580 -9.714 0.023 -0.161 0.283
C6 C2 #8 C1 20 20 20 4 80.580 -9.714 0.041 -0.283 0.283
C3 C2 #8 C6 1 20 20 0 107.548 -5.765 0.008 -0.021 0.179
C6 C2 #8 C3 20 20 1 0 107.548 -5.765 0.041 -0.002 0.004
F3 C3 #9 F4 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586
F4 C3 #9 F3 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586
F3 C3 #9 C2 11 1 20 0 111.141 3.504 -0.011 -0.029 0.300
C2 C3 #9 F3 20 1 11 0 111.141 3.504 0.008 0.021 0.300
F3 C3 #9 C4 11 1 1 0 111.511 3.198 -0.011 -0.056 0.633
C4 C3 #9 F3 1 1 11 0 111.511 3.198 0.007 0.012 0.209
F4 C3 #9 C2 11 1 20 0 112.120 4.483 -0.015 -0.049 0.300
C2 C3 #9 F4 20 1 11 0 112.120 4.483 0.008 0.027 0.300
F4 C3 #9 C4 11 1 1 0 112.382 4.069 -0.015 -0.094 0.633
C4 C3 #9 F4 1 1 11 0 112.382 4.069 0.007 0.016 0.209
C2 C3 #9 C4 20 1 1 0 100.386 -8.273 0.008 -0.050 0.300
C4 C3 #9 C2 1 1 20 0 100.386 -8.273 0.007 -0.046 0.300
C3 C4 #10 C5 1 1 20 0 98.573 -10.086 0.007 -0.056 0.300
C5 C4 #10 C3 20 1 1 0 98.573 -10.086 0.019 -0.148 0.300
C3 C4 #10 H4 1 1 5 0 112.434 1.885 0.007 0.008 0.227
H4 C4 #10 C3 5 1 1 0 112.434 1.885 0.001 0.000 0.070
C3 C4 #10 H4_ 1 1 5 0 112.438 1.889 0.007 0.008 0.227
H4_ C4 #10 C3 5 1 1 0 112.438 1.889 0.001 0.000 0.070
C5 C4 #10 H4 20 1 5 0 111.523 0.523 0.019 0.008 0.327
H4 C4 #10 C5 5 1 20 0 111.523 0.523 0.001 0.000 0.069
C5 C4 #10 H4_ 20 1 5 0 111.536 0.536 0.019 0.009 0.327
H4_ C4 #10 C5 5 1 20 0 111.536 0.536 0.001 0.000 0.069
H4 C4 #10 H4_ 5 1 5 0 109.949 1.113 0.001 0.000 0.115
H4_ C4 #10 H4 5 1 5 0 109.949 1.113 0.001 0.000 0.115
C1 C5 #11 C4 20 20 1 0 107.051 -6.262 0.041 -0.003 0.004
C4 C5 #11 C1 1 20 20 0 107.051 -6.262 0.019 -0.055 0.179
C1 C5 #11 C6 20 20 20 4 79.757 -10.537 0.041 -0.307 0.283
C6 C5 #11 C1 20 20 20 4 79.757 -10.537 0.050 -0.375 0.283
C1 C5 #11 H5 20 20 5 0 118.458 4.518 0.041 0.037 0.079
H5 C5 #11 C1 5 20 20 0 118.458 4.518 -0.002 -0.002 0.101
C4 C5 #11 C6 1 20 20 0 108.284 -5.029 0.019 -0.044 0.179
C6 C5 #11 C4 20 20 1 0 108.284 -5.029 0.050 -0.003 0.004
C4 C5 #11 H5 1 20 5 0 118.530 4.473 0.019 0.063 0.290
H5 C5 #11 C4 5 20 1 0 118.530 4.473 -0.002 -0.002 0.098
C6 C5 #11 H5 20 20 5 0 118.166 4.226 0.050 0.042 0.079
H5 C5 #11 C6 5 20 20 0 118.166 4.226 -0.002 -0.002 0.101
C2 C6 #12 C5 20 20 20 4 79.759 -10.535 0.041 -0.307 0.283
C5 C6 #12 C2 20 20 20 4 79.759 -10.535 0.050 -0.375 0.283
C2 C6 #12 C7 20 20 1 0 107.054 -6.259 0.041 -0.003 0.004
C7 C6 #12 C2 1 20 20 0 107.054 -6.259 0.019 -0.055 0.179
C2 C6 #12 H6 20 20 5 0 118.457 4.517 0.041 0.037 0.079
H6 C6 #12 C2 5 20 20 0 118.457 4.517 -0.002 -0.002 0.101
C5 C6 #12 C7 20 20 1 0 108.284 -5.029 0.050 -0.003 0.004
C7 C6 #12 C5 1 20 20 0 108.284 -5.029 0.019 -0.044 0.179
C5 C6 #12 H6 20 20 5 0 118.169 4.229 0.050 0.042 0.079
H6 C6 #12 C5 5 20 20 0 118.169 4.229 -0.002 -0.002 0.101
C7 C6 #12 H6 1 20 5 0 118.526 4.469 0.019 0.063 0.290
H6 C6 #12 C7 5 20 1 0 118.526 4.469 -0.002 -0.002 0.098
C6 C7 #13 C8 20 1 1 0 98.577 -10.082 0.019 -0.147 0.300
C8 C7 #13 C6 1 1 20 0 98.577 -10.082 0.007 -0.056 0.300
C6 C7 #13 H7 20 1 5 0 111.530 0.530 0.019 0.008 0.327
H7 C7 #13 C6 5 1 20 0 111.530 0.530 0.001 0.000 0.069
C6 C7 #13 H7_ 20 1 5 0 111.540 0.540 0.019 0.009 0.327
H7_ C7 #13 C6 5 1 20 0 111.540 0.540 0.001 0.000 0.069
C8 C7 #13 H7 1 1 5 0 112.432 1.883 0.007 0.008 0.227
H7 C7 #13 C8 5 1 1 0 112.432 1.883 0.001 0.000 0.070
C8 C7 #13 H7_ 1 1 5 0 112.429 1.880 0.007 0.008 0.227
H7_ C7 #13 C8 5 1 1 0 112.429 1.880 0.001 0.000 0.070
H7 C7 #13 H7_ 5 1 5 0 109.946 1.110 0.001 0.000 0.115
H7_ C7 #13 H7 5 1 5 0 109.946 1.110 0.001 0.000 0.115
F5 C8 #14 F6 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586
F6 C8 #14 F5 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586
F5 C8 #14 C1 11 1 20 0 112.116 4.479 -0.015 -0.049 0.300
C1 C8 #14 F5 20 1 11 0 112.116 4.479 0.008 0.027 0.300
F5 C8 #14 C7 11 1 1 0 112.390 4.077 -0.015 -0.095 0.633
C7 C8 #14 F5 1 1 11 0 112.390 4.077 0.007 0.016 0.209
F6 C8 #14 C1 11 1 20 0 111.140 3.503 -0.011 -0.029 0.300
C1 C8 #14 F6 20 1 11 0 111.140 3.503 0.008 0.021 0.300
F6 C8 #14 C7 11 1 1 0 111.514 3.201 -0.011 -0.056 0.633
C7 C8 #14 F6 1 1 11 0 111.514 3.201 0.007 0.012 0.209
C1 C8 #14 C7 20 1 1 0 100.381 -8.278 0.008 -0.050 0.300
C7 C8 #14 C1 1 1 20 0 100.381 -8.278 0.007 -0.046 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -3.0631
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 C1 #7 C2 #8 F2 11 20 20 11 0 -78.320 0.043 0.000 0.000 0.200
F1 C1 #7 C2 #8 C3 11 20 20 1 0 57.853 0.001 0.000 0.000 0.200
F1 C1 #7 C2 #8 C6 11 20 20 20 0 163.423 0.035 0.000 0.000 0.200
F1 C1 #7 C5 #11 C4 11 20 20 1 0 -59.029 0.000 0.000 0.000 0.200
F1 C1 #7 C5 #11 C6 11 20 20 20 0 -165.172 0.029 0.000 0.000 0.200
F1 C1 #7 C5 #11 H5 11 20 20 5 0 78.234 0.042 0.000 0.000 0.200
F1 C1 #7 C8 #14 F5 11 20 1 11 0 61.097 0.000 0.000 0.000 0.350
F1 C1 #7 C8 #14 F6 11 20 1 11 0 -61.331 0.000 0.000 0.000 0.350
F1 C1 #7 C8 #14 C7 11 20 1 1 0 -179.402 0.000 0.000 0.000 0.350
F2 C2 #8 C1 #7 C5 11 20 20 20 0 163.425 0.035 0.000 0.000 0.200
F2 C2 #8 C1 #7 C8 11 20 20 1 0 57.854 0.001 0.000 0.000 0.200
F2 C2 #8 C3 #9 F3 11 20 1 11 0 -61.335 0.000 0.000 0.000 0.350
F2 C2 #8 C3 #9 F4 11 20 1 11 0 61.096 0.000 0.000 0.000 0.350
F2 C2 #8 C3 #9 C4 11 20 1 1 0 -179.407 0.000 0.000 0.000 0.350
F2 C2 #8 C6 #12 C5 11 20 20 20 0 -165.168 0.029 0.000 0.000 0.200
F2 C2 #8 C6 #12 C7 11 20 20 1 0 -59.025 0.000 0.000 0.000 0.200
F2 C2 #8 C6 #12 H6 11 20 20 5 0 78.234 0.042 0.000 0.000 0.200
F3 C3 #9 C2 #8 C1 11 1 20 20 0 160.064 0.087 0.000 0.000 0.350
F3 C3 #9 C2 #8 C6 11 1 20 20 0 74.727 0.050 0.000 0.000 0.350
F3 C3 #9 C4 #10 C5 11 1 1 20 0 -116.991 0.298 0.000 0.000 0.300
F3 C3 #9 C4 #10 H4 11 1 1 5 0 0.631 0.291 0.000 0.516 0.291
F3 C3 #9 C4 #10 H4_ 11 1 1 5 0 125.371 0.628 0.000 0.516 0.291
F4 C3 #9 C2 #8 C1 11 1 20 20 0 -77.505 0.068 0.000 0.000 0.350
F4 C3 #9 C2 #8 C6 11 1 20 20 0 -162.842 0.066 0.000 0.000 0.350
F4 C3 #9 C4 #10 C5 11 1 1 20 0 120.114 0.300 0.000 0.000 0.300
F4 C3 #9 C4 #10 H4 11 1 1 5 0 -122.264 0.659 0.000 0.516 0.291
F4 C3 #9 C4 #10 H4_ 11 1 1 5 0 2.476 0.291 0.000 0.516 0.291
F5 C8 #14 C1 #7 C2 11 1 20 20 0 -77.507 0.069 0.000 0.000 0.350
F5 C8 #14 C1 #7 C5 11 1 20 20 0 -162.847 0.066 0.000 0.000 0.350
F5 C8 #14 C7 #13 C6 11 1 1 20 0 120.109 0.300 0.000 0.000 0.300
F5 C8 #14 C7 #13 H7 11 1 1 5 0 -122.259 0.659 0.000 0.516 0.291
F5 C8 #14 C7 #13 H7_ 11 1 1 5 0 2.467 0.291 0.000 0.516 0.291
F6 C8 #14 C1 #7 C2 11 1 20 20 0 160.065 0.087 0.000 0.000 0.350
F6 C8 #14 C1 #7 C5 11 1 20 20 0 74.725 0.049 0.000 0.000 0.350
F6 C8 #14 C7 #13 C6 11 1 1 20 0 -116.988 0.298 0.000 0.000 0.300
F6 C8 #14 C7 #13 H7 11 1 1 5 0 0.643 0.291 0.000 0.516 0.291
F6 C8 #14 C7 #13 H7_ 11 1 1 5 0 125.369 0.628 0.000 0.516 0.291
C1 C2 #8 C3 #9 C4 20 20 1 1 5 41.993 0.072 0.000 0.000 0.350
C1 C2 #8 C6 #12 C5 20 20 20 20 4 -44.978 0.000 0.000 0.000 0.000
C1 C2 #8 C6 #12 C7 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236
C1 C2 #8 C6 #12 H6 20 20 20 5 0 -161.576 0.065 -0.057 0.000 0.307
C1 C5 #11 C4 #10 C3 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350
C1 C5 #11 C4 #10 H4 20 20 1 5 0 -161.209 0.081 0.000 0.000 0.361
C1 C5 #11 C4 #10 H4_ 20 20 1 5 0 75.430 0.056 0.000 0.000 0.361
C1 C5 #11 C6 #12 C2 20 20 20 20 4 44.476 0.000 0.000 0.000 0.000
C1 C5 #11 C6 #12 C7 20 20 20 1 5 -60.248 0.000 0.000 0.000 0.236
C1 C5 #11 C6 #12 H6 20 20 20 5 0 161.382 0.066 -0.057 0.000 0.307
C1 C8 #14 C7 #13 C6 20 1 1 20 5 0.807 1.699 0.200 -0.800 1.500
C1 C8 #14 C7 #13 H7 20 1 1 5 0 118.438 0.299 0.000 0.000 0.300
C1 C8 #14 C7 #13 H7_ 20 1 1 5 0 -116.836 0.298 0.000 0.000 0.300
C2 C1 #7 C5 #11 C4 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236
C2 C1 #7 C5 #11 C6 20 20 20 20 4 -44.979 0.000 0.000 0.000 0.000
C2 C1 #7 C5 #11 H5 20 20 20 5 0 -161.572 0.065 -0.057 0.000 0.307
C2 C1 #7 C8 #14 C7 20 20 1 1 5 41.995 0.072 0.000 0.000 0.350
C2 C3 #9 C4 #10 C5 20 1 1 20 5 0.807 1.699 0.200 -0.800 1.500
C2 C3 #9 C4 #10 H4 20 1 1 5 0 118.429 0.299 0.000 0.000 0.300
C2 C3 #9 C4 #10 H4_ 20 1 1 5 0 -116.831 0.298 0.000 0.000 0.300
C2 C6 #12 C5 #11 C4 20 20 20 1 5 -60.245 0.000 0.000 0.000 0.236
C2 C6 #12 C5 #11 H5 20 20 20 5 0 161.382 0.066 -0.057 0.000 0.307
C2 C6 #12 C7 #13 C8 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350
C2 C6 #12 C7 #13 H7 20 20 1 5 0 -161.212 0.081 0.000 0.000 0.361
C2 C6 #12 C7 #13 H7_ 20 20 1 5 0 75.423 0.056 0.000 0.000 0.361
C3 C2 #8 C1 #7 C5 1 20 20 20 5 -60.403 0.000 0.000 0.000 0.236
C3 C2 #8 C1 #7 C8 1 20 20 1 0 -165.973 0.026 0.000 0.000 0.200
C3 C2 #8 C6 #12 C5 1 20 20 20 5 60.311 0.000 0.000 0.000 0.236
C3 C2 #8 C6 #12 C7 1 20 20 1 0 166.455 0.024 0.000 0.000 0.200
C3 C2 #8 C6 #12 H6 1 20 20 5 0 -56.287 0.111 0.067 0.081 0.347
C3 C4 #10 C5 #11 C6 1 1 20 20 5 41.681 0.075 0.000 0.000 0.350
C3 C4 #10 C5 #11 H5 1 1 20 5 0 179.878 0.000 0.000 0.000 0.350
C4 C3 #9 C2 #8 C6 1 1 20 20 5 -43.344 0.062 0.000 0.000 0.350
C4 C5 #11 C1 #7 C8 1 20 20 1 0 166.456 0.024 0.000 0.000 0.200
C4 C5 #11 C6 #12 C7 1 20 20 1 0 -164.970 0.029 0.000 0.000 0.200
C4 C5 #11 C6 #12 H6 1 20 20 5 0 56.660 0.111 0.067 0.081 0.347
C5 C1 #7 C2 #8 C6 20 20 20 20 4 45.168 0.000 0.000 0.000 0.000
C5 C1 #7 C8 #14 C7 20 20 1 1 5 -43.346 0.062 0.000 0.000 0.350
C5 C6 #12 C7 #13 C8 20 20 1 1 5 41.682 0.075 0.000 0.000 0.350
C5 C6 #12 C7 #13 H7 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361
C5 C6 #12 C7 #13 H7_ 20 20 1 5 0 160.001 0.090 0.000 0.000 0.361
C6 C2 #8 C1 #7 C8 20 20 20 1 5 -60.403 0.000 0.000 0.000 0.236
C6 C5 #11 C1 #7 C8 20 20 20 1 5 60.313 0.000 0.000 0.000 0.236
C6 C5 #11 C4 #10 H4 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361
C6 C5 #11 C4 #10 H4_ 20 20 1 5 0 160.005 0.090 0.000 0.000 0.361
C7 C6 #12 C5 #11 H5 1 20 20 5 0 56.657 0.111 0.067 0.081 0.347
C8 C1 #7 C5 #11 H5 1 20 20 5 0 -56.280 0.111 0.067 0.081 0.347
C8 C7 #13 C6 #12 H6 1 1 20 5 0 179.881 0.000 0.000 0.000 0.350
H4 C4 #10 C5 #11 H5 5 1 20 5 0 61.564 0.001 0.000 0.000 0.344
H4_ C4 #10 C5 #11 H5 5 1 20 5 0 -61.798 0.001 0.000 0.000 0.344
H5 C5 #11 C6 #12 H6 5 20 20 5 0 -81.713 0.123 0.000 0.000 0.424
H6 C6 #12 C7 #13 H7 5 20 1 5 0 61.564 0.001 0.000 0.000 0.344
H6 C6 #12 C7 #13 H7_ 5 20 1 5 0 -61.801 0.001 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 12.3942
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
9.300 1.320 14.167 -12.847 7.981 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
F2 #2 F1 #1 3.271 -0.064 0.025 -0.089 6.659 2.992 0.080
F3 #3 F2 #2 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080
F4 #4 F1 #1 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080
F4 #4 F2 #2 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080
F5 #5 F1 #1 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080
F5 #5 F2 #2 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080
F6 #6 F1 #1 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080
C1 #7 F3 #3 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052
C1 #7 F4 #4 3.015 0.124 0.453 -0.330 -8.233 3.604 0.052
C2 #8 F5 #5 3.015 0.124 0.453 -0.330 -8.233 3.604 0.052
C2 #8 F6 #6 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052
C3 #9 F1 #1 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052
C4 #10 F1 #1 2.974 0.170 0.530 -0.360 0.000 3.604 0.052
C4 #10 F2 #2 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052
C5 #11 F2 #2 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052
C5 #11 F3 #3 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052
C5 #11 F4 #4 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052
C5 #11 F5 #5 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052
C5 #11 F6 #6 2.988 0.153 0.502 -0.349 0.000 3.604 0.052
C6 #12 F1 #1 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052
C6 #12 F3 #3 2.988 0.153 0.502 -0.349 0.000 3.604 0.052
C6 #12 F4 #4 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052
C6 #12 F5 #5 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052
C6 #12 F6 #6 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052
C7 #13 F1 #1 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052
C7 #13 F2 #2 2.974 0.170 0.530 -0.360 0.000 3.604 0.052
C7 #13 C3 #9 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068
C7 #13 C4 #10 3.826 -0.066 0.098 -0.164 0.000 3.938 0.068
C8 #14 F2 #2 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052
C8 #14 C3 #9 3.769 -0.062 0.118 -0.180 30.153 3.938 0.068
C8 #14 C4 #10 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068
H4 #15 F3 #3 2.440 0.156 0.450 -0.294 0.000 2.981 0.040
H4 #15 F4 #4 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040
H4 #15 C1 #7 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H4 #15 C2 #8 3.087 0.032 0.185 -0.152 0.000 3.599 0.028
H4 #15 C6 #12 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H4_ #16 F1 #1 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040
H4_ #16 F3 #3 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040
H4_ #16 F4 #4 2.457 0.135 0.416 -0.281 0.000 2.981 0.040
H4_ #16 C1 #7 2.863 0.183 0.431 -0.248 0.000 3.599 0.028
H4_ #16 C2 #8 3.075 0.037 0.194 -0.156 0.000 3.599 0.028
H4_ #16 C6 #12 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H5 #17 F1 #1 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040
H5 #17 F6 #6 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040
H5 #17 C2 #8 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H5 #17 C3 #9 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H5 #17 C7 #13 2.844 0.205 0.464 -0.259 0.000 3.599 0.028
H5 #17 C8 #14 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H5 #17 H4 #15 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022
H5 #17 H4_ #16 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022
H6 #18 F2 #2 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040
H6 #18 F3 #3 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040
H6 #18 C1 #7 3.066 0.041 0.200 -0.159 0.000 3.599 0.028
H6 #18 C3 #9 2.816 0.240 0.516 -0.276 0.000 3.599 0.028
H6 #18 C4 #10 2.844 0.205 0.463 -0.259 0.000 3.599 0.028
H6 #18 C8 #14 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028
H6 #18 H4 #15 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022
H6 #18 H5 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H7 #19 F5 #5 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040
H7 #19 F6 #6 2.440 0.156 0.450 -0.294 0.000 2.981 0.040
H7 #19 C1 #7 3.087 0.032 0.185 -0.152 0.000 3.599 0.028
H7 #19 C2 #8 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H7 #19 C5 #11 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H7 #19 H5 #17 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022
H7 #19 H6 #18 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022
H7_ #20 F2 #2 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040
H7_ #20 F5 #5 2.457 0.135 0.416 -0.281 0.000 2.981 0.040
H7_ #20 F6 #6 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040
H7_ #20 C1 #7 3.075 0.037 0.194 -0.156 0.000 3.599 0.028
H7_ #20 C2 #8 2.863 0.183 0.431 -0.248 0.000 3.599 0.028
H7_ #20 C5 #11 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H7_ #20 H6 #18 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO 981051410
New Structure Name/Conformational Index: DEZNIF
RING 1 HAS 2 SUBRINGS
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 N=C
C2 #5 C=N C3 #6 CR C4 #7 C=C C5 #8 C=C
C6 #9 C=C C7 #10 C=C C8 #11 CR C9 #12 C=C
C10 #13 C=C C11 #14 CR C12 #15 CR H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H9 #20 HC
H10 #21 HC H111 #22 HC H112 #23 HC H121 #24 HC
H122 #25 HC H123 #26 HC H1 #27 HC H2 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9
C2 #5 3 C3 #6 1 C4 #7 2 C5 #8 2
C6 #9 2 C7 #10 2 C8 #11 1 C9 #12 2
C10 #13 2 C11 #14 1 C12 #15 1 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H9 #20 5
H10 #21 5 H111 #22 5 H112 #23 5 H121 #24 5
H122 #25 5 H123 #26 5 H1 #27 5 H2 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H9 #20 0.000
H10 #21 0.000 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000
H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.621
C2 #5 0.412 C3 #6 0.199 C4 #7 -0.288 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.288 C8 #11 0.276 C9 #12 -0.288
C10 #13 0.021 C11 #14 0.000 C12 #15 0.105 H4 #16 0.150
H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H9 #20 0.150
H10 #21 0.150 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000
H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 85.50224
Bond Stretching 2.99530
Angle Bending 23.71038
Out-of-Plane Bending 0.02527
Stretch-Bend -0.90258
Bond Torsion
Rotatable Bonds 1.81918
Ring Bonds -4.56608
Total Torsion -2.74690
Nonbonded
vdW Repulsion 47.89912
vdW Attraction -30.51704
Net vdW 17.38208
Electrostatic 45.03870
RMS gradient = 2.75E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.002 10.748
S1 #1 C2 #5 18 3 0 1.839 1.760 0.079 1.303 3.394
S1 #1 C12 #15 18 1 0 1.772 1.772 0.000 0.000 3.258
N1 #4 C2 #5 9 3 0 1.306 1.290 0.016 0.178 10.077
N1 #4 C10 #13 9 2 1 1.361 1.360 0.001 0.001 6.385
C2 #5 C3 #6 3 1 0 1.534 1.492 0.042 0.487 4.190
C3 #6 C4 #7 1 2 0 1.507 1.482 0.025 0.192 4.539
C3 #6 C11 #14 1 1 0 1.524 1.508 0.016 0.078 4.258
C3 #6 H1 #27 1 5 0 1.100 1.093 0.007 0.015 4.766
C4 #7 C5 #8 2 2 0 1.341 1.333 0.008 0.040 9.505
C4 #7 H4 #16 2 5 0 1.092 1.083 0.009 0.031 5.170
C5 #8 C6 #9 2 2 1 1.441 1.430 0.011 0.047 5.310
C5 #8 H5 #17 2 5 0 1.091 1.083 0.008 0.022 5.170
C6 #9 C7 #10 2 2 0 1.341 1.333 0.008 0.040 9.505
C6 #9 H6 #18 2 5 0 1.090 1.083 0.007 0.016 5.170
C7 #10 C8 #11 2 1 0 1.509 1.482 0.027 0.220 4.539
C7 #10 H7 #19 2 5 0 1.089 1.083 0.006 0.013 5.170
C8 #11 C9 #12 1 2 0 1.501 1.482 0.019 0.110 4.539
C8 #11 C11 #14 1 1 0 1.526 1.508 0.018 0.092 4.258
C8 #11 H2 #28 1 5 0 1.099 1.093 0.006 0.013 4.766
C9 #12 C10 #13 2 2 0 1.338 1.333 0.005 0.014 9.505
C9 #12 H9 #20 2 5 0 1.091 1.083 0.008 0.024 5.170
C10 #13 H10 #21 2 5 0 1.092 1.083 0.009 0.030 5.170
C11 #14 H111 #22 1 5 0 1.099 1.093 0.006 0.014 4.766
C11 #14 H112 #23 1 5 0 1.099 1.093 0.006 0.013 4.766
C12 #15 H121 #24 1 5 0 1.091 1.093 -0.002 0.001 4.766
C12 #15 H122 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #15 H123 #26 1 5 0 1.091 1.093 -0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.9953
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.507 120.924 0.583 0.012 1.569
O1 S1 #1 C2 32 18 3 0 105.175 103.453 1.722 0.100 1.557
O1 S1 #1 C12 32 18 1 0 109.106 107.066 2.040 0.130 1.446
O2 S1 #1 C2 32 18 3 0 105.239 103.453 1.786 0.107 1.557
O2 S1 #1 C12 32 18 1 0 109.055 107.066 1.989 0.124 1.446
C2 S1 #1 C12 3 18 1 0 105.532 100.883 4.649 0.569 1.242
C2 N1 #4 C10 3 9 2 1 125.083 109.856 15.227 5.642 1.242
S1 C2 #5 N1 18 3 9 0 112.394 114.698 -2.304 0.133 1.121
S1 C2 #5 C3 18 3 1 0 121.764 134.097 -12.333 2.651 0.732
N1 C2 #5 C3 9 3 1 0 125.840 119.788 6.052 0.752 0.978
C2 C3 #6 C4 3 1 2 0 110.322 104.829 5.493 0.424 0.667
C2 C3 #6 C11 3 1 1 0 109.026 107.517 1.509 0.038 0.777
C2 C3 #6 H1 3 1 5 0 104.647 108.385 -3.738 0.204 0.650
C4 C3 #6 C11 2 1 1 0 120.604 109.445 11.159 1.853 0.736
C4 C3 #6 H1 2 1 5 0 105.194 110.292 -5.098 0.373 0.632
C11 C3 #6 H1 1 1 5 0 105.722 110.549 -4.827 0.336 0.636
C3 C4 #7 C5 1 2 2 0 129.884 122.141 7.743 0.835 0.672
C3 C4 #7 H4 1 2 5 0 114.068 120.108 -6.040 0.372 0.446
C5 C4 #7 H4 2 2 5 0 116.042 121.004 -4.962 0.299 0.535
C4 C5 #8 C6 2 2 2 1 128.529 121.550 6.979 0.759 0.747
C4 C5 #8 H5 2 2 5 0 117.509 121.004 -3.495 0.147 0.535
C6 C5 #8 H5 2 2 5 1 113.948 118.442 -4.494 0.211 0.463
C5 C6 #9 C7 2 2 2 1 126.838 121.550 5.288 0.441 0.747
C5 C6 #9 H6 2 2 5 1 114.840 118.442 -3.601 0.135 0.463
C7 C6 #9 H6 2 2 5 0 118.207 121.004 -2.797 0.094 0.535
C6 C7 #10 C8 2 2 1 0 126.650 122.141 4.509 0.290 0.672
C6 C7 #10 H7 2 2 5 0 117.774 121.004 -3.230 0.125 0.535
C8 C7 #10 H7 1 2 5 0 115.561 120.108 -4.547 0.209 0.446
C7 C8 #11 C9 2 1 2 0 110.390 111.453 -1.063 0.028 1.113
C7 C8 #11 C11 2 1 1 0 110.509 109.445 1.064 0.018 0.736
C7 C8 #11 H2 2 1 5 0 106.117 110.292 -4.175 0.249 0.632
C9 C8 #11 C11 2 1 1 0 116.262 109.445 6.817 0.714 0.736
C9 C8 #11 H2 2 1 5 0 106.632 110.292 -3.660 0.190 0.632
C11 C8 #11 H2 1 1 5 0 106.282 110.549 -4.267 0.261 0.636
C8 C9 #12 C10 1 2 2 0 130.850 122.141 8.709 1.049 0.672
C8 C9 #12 H9 1 2 5 0 113.534 120.108 -6.574 0.442 0.446
C10 C9 #12 H9 2 2 5 0 115.611 121.004 -5.393 0.354 0.535
N1 C10 #13 C9 9 2 2 1 132.214 123.536 8.678 1.489 0.960
N1 C10 #13 H10 9 2 5 1 112.095 117.000 -4.905 0.351 0.643
C9 C10 #13 H10 2 2 5 0 115.614 121.004 -5.390 0.354 0.535
C3 C11 #14 C8 1 1 1 0 114.060 109.608 4.452 0.358 0.851
C3 C11 #14 H111 1 1 5 0 109.322 110.549 -1.227 0.021 0.636
C3 C11 #14 H112 1 1 5 0 109.212 110.549 -1.337 0.025 0.636
C8 C11 #14 H111 1 1 5 0 108.766 110.549 -1.783 0.045 0.636
C8 C11 #14 H112 1 1 5 0 109.707 110.549 -0.842 0.010 0.636
H111 C11 #14 H112 5 1 5 0 105.414 108.836 -3.422 0.136 0.516
S1 C12 #15 H121 18 1 5 0 109.195 106.855 2.340 0.078 0.663
S1 C12 #15 H122 18 1 5 0 107.840 106.855 0.985 0.014 0.663
S1 C12 #15 H123 18 1 5 0 109.227 106.855 2.372 0.080 0.663
H121 C12 #15 H122 5 1 5 0 109.628 108.836 0.792 0.007 0.516
H121 C12 #15 H123 5 1 5 0 111.276 108.836 2.440 0.066 0.516
H122 C12 #15 H123 5 1 5 0 109.606 108.836 0.770 0.007 0.516
TOTAL ANGLE STRAIN ENERGY = 23.7104
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 121.507 0.583 0.001 0.001 0.404
O2 S1 #1 O1 32 18 32 0 121.507 0.583 0.001 0.001 0.404
O1 S1 #1 C2 32 18 3 0 105.175 1.722 0.001 0.002 0.300
C2 S1 #1 O1 3 18 32 0 105.175 1.722 0.079 0.102 0.300
O1 S1 #1 C12 32 18 1 0 109.106 2.040 0.001 0.002 0.390
C12 S1 #1 O1 1 18 32 0 109.106 2.040 0.000 0.000 -0.091
O2 S1 #1 C2 32 18 3 0 105.239 1.786 0.001 0.002 0.300
C2 S1 #1 O2 3 18 32 0 105.239 1.786 0.079 0.106 0.300
O2 S1 #1 C12 32 18 1 0 109.055 1.989 0.001 0.003 0.390
C12 S1 #1 O2 1 18 32 0 109.055 1.989 0.000 0.000 -0.091
C2 S1 #1 C12 3 18 1 0 105.532 4.649 0.079 0.276 0.300
C12 S1 #1 C2 1 18 3 0 105.532 4.649 0.000 0.001 0.300
C2 N1 #4 C10 3 9 2 1 125.083 15.227 0.016 0.183 0.300
C10 N1 #4 C2 2 9 3 1 125.083 15.227 0.001 0.014 0.300
S1 C2 #5 N1 18 3 9 0 112.394 -2.304 0.079 -0.228 0.500
N1 C2 #5 S1 9 3 18 0 112.394 -2.304 0.016 -0.028 0.300
S1 C2 #5 C3 18 3 1 0 121.764 -12.333 0.079 -1.222 0.500
C3 C2 #5 S1 1 3 18 0 121.764 -12.333 0.042 -0.389 0.300
N1 C2 #5 C3 9 3 1 0 125.840 6.052 0.016 0.073 0.300
C3 C2 #5 N1 1 3 9 0 125.840 6.052 0.042 0.191 0.300
C2 C3 #6 C4 3 1 2 0 110.322 5.493 0.042 0.013 0.022
C4 C3 #6 C2 2 1 3 0 110.322 5.493 0.025 0.071 0.206
C2 C3 #6 C11 3 1 1 0 109.026 1.509 0.042 0.015 0.092
C11 C3 #6 C2 1 1 3 0 109.026 1.509 0.016 0.013 0.211
C2 C3 #6 H1 3 1 5 0 104.647 -3.738 0.042 -0.062 0.157
H1 C3 #6 C2 5 1 3 0 104.647 -3.738 0.007 -0.007 0.115
C4 C3 #6 C11 2 1 1 0 120.604 11.159 0.025 0.137 0.197
C11 C3 #6 C4 1 1 2 0 120.604 11.159 0.016 0.062 0.136
C4 C3 #6 H1 2 1 5 0 105.194 -5.098 0.025 -0.074 0.234
H1 C3 #6 C4 5 1 2 0 105.194 -5.098 0.007 -0.007 0.088
C11 C3 #6 H1 1 1 5 0 105.722 -4.827 0.016 -0.045 0.227
H1 C3 #6 C11 5 1 1 0 105.722 -4.827 0.007 -0.006 0.070
C3 C4 #7 C5 1 2 2 0 129.884 7.743 0.025 0.098 0.203
C5 C4 #7 C3 2 2 1 0 129.884 7.743 0.008 0.031 0.207
C3 C4 #7 H4 1 2 5 0 114.068 -6.040 0.025 -0.081 0.215
H4 C4 #7 C3 5 2 1 0 114.068 -6.040 0.009 -0.018 0.128
C5 C4 #7 H4 2 2 5 0 116.042 -4.962 0.008 -0.020 0.207
H4 C4 #7 C5 5 2 2 0 116.042 -4.962 0.009 -0.018 0.157
C4 C5 #8 C6 2 2 2 1 128.529 6.979 0.008 0.030 0.219
C6 C5 #8 C4 2 2 2 1 128.529 6.979 0.011 0.049 0.250
C4 C5 #8 H5 2 2 5 0 117.509 -3.495 0.008 -0.014 0.207
H5 C5 #8 C4 5 2 2 0 117.509 -3.495 0.008 -0.011 0.157
C6 C5 #8 H5 2 2 5 1 113.948 -4.494 0.011 -0.034 0.267
H5 C5 #8 C6 5 2 2 1 113.948 -4.494 0.008 -0.014 0.159
C5 C6 #9 C7 2 2 2 1 126.838 5.288 0.011 0.037 0.250
C7 C6 #9 C5 2 2 2 1 126.838 5.288 0.008 0.022 0.219
C5 C6 #9 H6 2 2 5 1 114.840 -3.601 0.011 -0.027 0.267
H6 C6 #9 C5 5 2 2 1 114.840 -3.601 0.007 -0.009 0.159
C7 C6 #9 H6 2 2 5 0 118.207 -2.797 0.008 -0.011 0.207
H6 C6 #9 C7 5 2 2 0 118.207 -2.797 0.007 -0.007 0.157
C6 C7 #10 C8 2 2 1 0 126.650 4.509 0.008 0.018 0.207
C8 C7 #10 C6 1 2 2 0 126.650 4.509 0.027 0.061 0.203
C6 C7 #10 H7 2 2 5 0 117.774 -3.230 0.008 -0.013 0.207
H7 C7 #10 C6 5 2 2 0 117.774 -3.230 0.006 -0.008 0.157
C8 C7 #10 H7 1 2 5 0 115.561 -4.547 0.027 -0.065 0.215
H7 C7 #10 C8 5 2 1 0 115.561 -4.547 0.006 -0.009 0.128
C7 C8 #11 C9 2 1 2 0 110.390 -1.063 0.027 -0.020 0.282
C9 C8 #11 C7 2 1 2 0 110.390 -1.063 0.019 -0.014 0.282
C7 C8 #11 C11 2 1 1 0 110.509 1.064 0.027 0.014 0.197
C11 C8 #11 C7 1 1 2 0 110.509 1.064 0.018 0.006 0.136
C7 C8 #11 H2 2 1 5 0 106.117 -4.175 0.027 -0.065 0.234
H2 C8 #11 C7 5 1 2 0 106.117 -4.175 0.006 -0.006 0.088
C9 C8 #11 C11 2 1 1 0 116.262 6.817 0.019 0.063 0.197
C11 C8 #11 C9 1 1 2 0 116.262 6.817 0.018 0.041 0.136
C9 C8 #11 H2 2 1 5 0 106.632 -3.660 0.019 -0.040 0.234
H2 C8 #11 C9 5 1 2 0 106.632 -3.660 0.006 -0.005 0.088
C11 C8 #11 H2 1 1 5 0 106.282 -4.267 0.018 -0.043 0.227
H2 C8 #11 C11 5 1 1 0 106.282 -4.267 0.006 -0.005 0.070
C8 C9 #12 C10 1 2 2 0 130.850 8.709 0.019 0.083 0.203
C10 C9 #12 C8 2 2 1 0 130.850 8.709 0.005 0.021 0.207
C8 C9 #12 H9 1 2 5 0 113.534 -6.574 0.019 -0.066 0.215
H9 C9 #12 C8 5 2 1 0 113.534 -6.574 0.008 -0.017 0.128
C10 C9 #12 H9 2 2 5 0 115.611 -5.393 0.005 -0.013 0.207
H9 C9 #12 C10 5 2 2 0 115.611 -5.393 0.008 -0.017 0.157
N1 C10 #13 C9 9 2 2 2 132.214 8.678 0.001 0.008 0.300
C9 C10 #13 N1 2 2 9 2 132.214 8.678 0.005 0.030 0.300
N1 C10 #13 H10 9 2 5 2 112.095 -4.905 0.001 -0.005 0.300
H10 C10 #13 N1 5 2 9 2 112.095 -4.905 0.009 -0.011 0.100
C9 C10 #13 H10 2 2 5 0 115.614 -5.390 0.005 -0.013 0.207
H10 C10 #13 C9 5 2 2 0 115.614 -5.390 0.009 -0.019 0.157
C3 C11 #14 C8 1 1 1 0 114.060 4.452 0.016 0.037 0.206
C8 C11 #14 C3 1 1 1 0 114.060 4.452 0.018 0.041 0.206
C3 C11 #14 H111 1 1 5 0 109.322 -1.227 0.016 -0.011 0.227
H111 C11 #14 C3 5 1 1 0 109.322 -1.227 0.006 -0.001 0.070
C3 C11 #14 H112 1 1 5 0 109.212 -1.337 0.016 -0.012 0.227
H112 C11 #14 C3 5 1 1 0 109.212 -1.337 0.006 -0.001 0.070
C8 C11 #14 H111 1 1 5 0 108.766 -1.783 0.018 -0.018 0.227
H111 C11 #14 C8 5 1 1 0 108.766 -1.783 0.006 -0.002 0.070
C8 C11 #14 H112 1 1 5 0 109.707 -0.842 0.018 -0.008 0.227
H112 C11 #14 C8 5 1 1 0 109.707 -0.842 0.006 -0.001 0.070
H111 C11 #14 H112 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115
H112 C11 #14 H111 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115
S1 C12 #15 H121 18 1 5 0 109.195 2.340 0.000 0.000 0.218
H121 C12 #15 S1 5 1 18 0 109.195 2.340 -0.002 -0.001 0.121
S1 C12 #15 H122 18 1 5 0 107.840 0.985 0.000 0.000 0.218
H122 C12 #15 S1 5 1 18 0 107.840 0.985 -0.001 0.000 0.121
S1 C12 #15 H123 18 1 5 0 109.227 2.372 0.000 0.000 0.218
H123 C12 #15 S1 5 1 18 0 109.227 2.372 -0.002 -0.001 0.121
H121 C12 #15 H122 5 1 5 0 109.628 0.792 -0.002 0.000 0.115
H122 C12 #15 H121 5 1 5 0 109.628 0.792 -0.001 0.000 0.115
H121 C12 #15 H123 5 1 5 0 111.276 2.440 -0.002 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 111.276 2.440 -0.002 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 109.606 0.770 -0.001 0.000 0.115
H123 C12 #15 H122 5 1 5 0 109.606 0.770 -0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9026
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 N1 C3 #6 18 3 9 1 -0.443 0.001 0.130
S1 C2 C3 N1 #4 18 3 1 9 0.482 0.001 0.130
N1 C2 C3 S1 #1 9 3 1 18 -0.506 0.001 0.130
C3 C4 C5 H4 #16 1 2 2 5 -0.833 0.000 0.013
C3 C4 H4 C5 #8 1 2 5 2 0.700 0.000 0.013
C5 C4 H4 C3 #6 2 2 5 1 -0.712 0.000 0.013
C4 C5 C6 H5 #17 2 2 2 5 -1.345 0.001 0.013
C4 C5 H5 C6 #9 2 2 5 2 1.186 0.000 0.013
C6 C5 H5 C4 #7 2 2 5 2 -1.151 0.000 0.013
C5 C6 C7 H6 #18 2 2 2 5 3.609 0.004 0.013
C5 C6 H6 C7 #10 2 2 5 2 -3.182 0.003 0.013
C7 C6 H6 C5 #8 2 2 5 2 3.277 0.003 0.013
C6 C7 C8 H7 #19 2 2 1 5 -1.334 0.001 0.013
C6 C7 H7 C8 #11 2 2 5 1 1.209 0.000 0.013
C8 C7 H7 C6 #9 1 2 5 2 -1.186 0.000 0.013
C8 C9 C10 H9 #20 1 2 2 5 0.752 0.000 0.013
C8 C9 H9 C10 #13 1 2 5 2 -0.620 0.000 0.013
C10 C9 H9 C8 #11 2 2 5 1 0.631 0.000 0.013
N1 C10 C9 H10 #21 9 2 2 5 3.167 0.004 0.020
N1 C10 H10 C9 #12 9 2 5 2 -2.531 0.003 0.020
C9 C10 H10 N1 #4 2 2 5 9 2.601 0.003 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0253
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 N1 #4 C10 18 3 9 2 0 -179.235 0.003 0.000 16.000 0.000
S1 C2 #5 C3 #6 C4 18 3 1 2 0 102.539 0.623 0.000 0.400 0.300
S1 C2 #5 C3 #6 C11 18 3 1 1 0 -122.876 0.580 0.000 0.400 0.300
S1 C2 #5 C3 #6 H1 18 3 1 5 0 -10.147 0.292 0.000 0.400 0.300
O1 S1 #1 C2 #5 N1 32 18 3 9 0 -113.691 0.000 0.000 0.000 0.000
O1 S1 #1 C2 #5 C3 32 18 3 1 0 65.787 0.000 0.000 0.000 0.000
O1 S1 #1 C12 #15 H121 32 18 1 5 0 173.265 0.020 0.000 0.585 0.388
O1 S1 #1 C12 #15 H122 32 18 1 5 0 -67.677 0.516 0.000 0.585 0.388
O1 S1 #1 C12 #15 H123 32 18 1 5 0 51.373 0.376 0.000 0.585 0.388
O2 S1 #1 C2 #5 N1 32 18 3 9 0 116.882 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 C3 32 18 3 1 0 -63.640 0.000 0.000 0.000 0.000
O2 S1 #1 C12 #15 H121 32 18 1 5 0 -51.924 0.380 0.000 0.585 0.388
O2 S1 #1 C12 #15 H122 32 18 1 5 0 67.134 0.510 0.000 0.585 0.388
O2 S1 #1 C12 #15 H123 32 18 1 5 0 -173.817 0.017 0.000 0.585 0.388
N1 C2 #5 S1 #1 C12 9 3 18 1 0 1.610 0.000 0.000 0.000 0.000
N1 C2 #5 C3 #6 C4 9 3 1 2 0 -78.056 0.445 0.000 0.400 0.300
N1 C2 #5 C3 #6 C11 9 3 1 1 0 56.529 0.281 0.000 0.400 0.300
N1 C2 #5 C3 #6 H1 9 3 1 5 0 169.259 0.037 0.000 0.400 0.300
N1 C10 #13 C9 #12 C8 9 2 2 1 0 3.490 0.044 0.000 12.000 0.000
N1 C10 #13 C9 #12 H9 9 2 2 5 0 -177.344 0.026 0.000 12.000 0.000
C2 S1 #1 C12 #15 H121 3 18 1 5 0 60.696 0.000 0.000 0.000 0.100
C2 S1 #1 C12 #15 H122 3 18 1 5 0 179.754 0.000 0.000 0.000 0.100
C2 S1 #1 C12 #15 H123 3 18 1 5 0 -61.197 0.000 0.000 0.000 0.100
C2 N1 #4 C10 #13 C9 3 9 2 2 1 -26.660 0.362 0.000 1.800 0.000
C2 N1 #4 C10 #13 H10 3 9 2 5 1 156.758 0.280 0.000 1.800 0.000
C2 C3 #6 C4 #7 C5 3 1 2 2 0 127.486 -0.827 -0.577 -0.482 -0.427
C2 C3 #6 C4 #7 H4 3 1 2 5 0 -53.426 0.069 0.082 0.000 0.123
C2 C3 #6 C11 #14 C8 3 1 1 1 0 -82.308 -0.072 0.066 -0.156 0.143
C2 C3 #6 C11 #14 H111 3 1 1 5 0 39.690 -0.203 -0.256 0.058 0.000
C2 C3 #6 C11 #14 H112 3 1 1 5 0 154.554 -0.002 -0.256 0.058 0.000
C3 C2 #5 S1 #1 C12 1 3 18 1 0 -178.912 0.000 0.000 0.000 0.000
C3 C2 #5 N1 #4 C10 1 3 9 2 0 1.311 0.008 0.000 16.000 0.000
C3 C4 #7 C5 #8 C6 1 2 2 2 0 0.429 0.001 0.000 12.000 0.000
C3 C4 #7 C5 #8 H5 1 2 2 5 0 178.913 0.004 0.000 12.000 0.000
C3 C11 #14 C8 #11 C7 1 1 1 2 0 -78.969 0.379 -0.295 0.438 0.584
C3 C11 #14 C8 #11 C9 1 1 1 2 0 47.856 0.051 -0.295 0.438 0.584
C3 C11 #14 C8 #11 H2 1 1 1 5 0 166.321 0.006 0.639 -0.630 0.264
C4 C3 #6 C11 #14 C8 2 1 1 1 0 46.800 0.051 -0.295 0.438 0.584
C4 C3 #6 C11 #14 H111 2 1 1 5 0 168.797 0.000 0.321 -0.411 0.144
C4 C3 #6 C11 #14 H112 2 1 1 5 0 -76.339 -0.165 0.321 -0.411 0.144
C4 C5 #8 C6 #9 C7 2 2 2 2 1 -25.423 0.931 0.094 1.621 0.877
C4 C5 #8 C6 #9 H6 2 2 2 5 1 158.554 -0.046 0.317 1.421 -0.870
C5 C4 #7 C3 #6 C11 2 2 1 1 0 -1.045 -1.123 -0.494 0.274 -0.630
C5 C4 #7 C3 #6 H1 2 2 1 5 0 -120.180 -0.717 0.501 -0.410 -0.535
C5 C6 #9 C7 #10 C8 2 2 2 1 0 4.531 0.075 0.000 12.000 0.000
C5 C6 #9 C7 #10 H7 2 2 2 5 0 -176.976 0.033 0.000 12.000 0.000
C6 C5 #8 C4 #7 H4 2 2 2 5 0 -178.644 0.007 0.000 12.000 0.000
C6 C7 #10 C8 #11 C9 2 2 1 2 0 -77.471 -0.168 -0.293 0.115 -0.508
C6 C7 #10 C8 #11 C11 2 2 1 1 0 52.548 -0.248 -0.494 0.274 -0.630
C6 C7 #10 C8 #11 H2 2 2 1 5 0 167.362 -0.070 0.501 -0.410 -0.535
C7 C6 #9 C5 #8 H5 2 2 2 5 1 156.048 -0.052 0.317 1.421 -0.870
C7 C8 #11 C9 #12 C10 2 1 2 2 0 124.582 -0.486 -0.293 0.115 -0.508
C7 C8 #11 C9 #12 H9 2 1 2 5 0 -54.598 0.317 0.301 0.104 0.507
C7 C8 #11 C11 #14 H111 2 1 1 5 0 158.728 -0.003 0.321 -0.411 0.144
C7 C8 #11 C11 #14 H112 2 1 1 5 0 43.901 0.103 0.321 -0.411 0.144
C8 C7 #10 C6 #9 H6 1 2 2 5 0 -179.565 0.001 0.000 12.000 0.000
C8 C9 #12 C10 #13 H10 1 2 2 5 0 179.977 0.000 0.000 12.000 0.000
C8 C11 #14 C3 #6 H1 1 1 1 5 0 165.671 0.007 0.639 -0.630 0.264
C9 C8 #11 C7 #10 H7 2 1 2 5 0 104.007 0.635 0.301 0.104 0.507
C9 C8 #11 C11 #14 H111 2 1 1 5 0 -74.447 -0.158 0.321 -0.411 0.144
C9 C8 #11 C11 #14 H112 2 1 1 5 0 170.725 0.000 0.321 -0.411 0.144
C10 C9 #12 C8 #11 C11 2 2 1 1 0 -2.301 -1.121 -0.494 0.274 -0.630
C10 C9 #12 C8 #11 H2 2 2 1 5 0 -120.575 -0.716 0.501 -0.410 -0.535
C11 C3 #6 C4 #7 H4 1 1 2 5 0 178.042 0.001 0.075 0.000 0.358
C11 C8 #11 C7 #10 H7 1 1 2 5 0 -125.974 0.365 0.075 0.000 0.358
C11 C8 #11 C9 #12 H9 1 1 2 5 0 178.519 0.001 0.075 0.000 0.358
H4 C4 #7 C3 #6 H1 5 2 1 5 0 58.907 -0.564 -0.523 -0.228 0.208
H4 C4 #7 C5 #8 H5 5 2 2 5 0 -0.160 0.000 0.000 12.000 0.000
H5 C5 #8 C6 #9 H6 5 2 2 5 1 -19.974 -0.188 -0.406 1.767 0.000
H6 C6 #9 C7 #10 H7 5 2 2 5 0 -1.072 0.004 0.000 12.000 0.000
H7 C7 #10 C8 #11 H2 5 2 1 5 0 -11.160 -0.336 -0.523 -0.228 0.208
H9 C9 #12 C8 #11 H2 5 2 1 5 0 60.245 -0.563 -0.523 -0.228 0.208
H9 C9 #12 C10 #13 H10 5 2 2 5 0 -0.857 0.003 0.000 12.000 0.000
H111 C11 #14 C3 #6 H1 5 1 1 5 0 -72.331 -1.042 0.284 -1.386 0.314
H111 C11 #14 C8 #11 H2 5 1 1 5 0 44.018 -0.373 0.284 -1.386 0.314
H112 C11 #14 C3 #6 H1 5 1 1 5 0 42.533 -0.326 0.284 -1.386 0.314
H112 C11 #14 C8 #11 H2 5 1 1 5 0 -70.810 -1.023 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -2.7469
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
64.240 17.382 47.899 -30.517 45.039 1.819
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #4 O1 #2 3.487 -0.060 0.160 -0.220 28.425 3.709 0.073
N1 #4 O2 #3 3.512 -0.063 0.146 -0.209 28.222 3.709 0.073
C3 #6 O1 #2 3.365 0.005 0.307 -0.302 -9.443 3.795 0.069
C3 #6 O2 #3 3.348 0.014 0.326 -0.312 -9.491 3.795 0.069
C4 #7 S1 #1 3.815 -0.096 0.331 -0.427 -21.763 4.100 0.133
C4 #7 O1 #2 4.558 -0.041 0.010 -0.051 13.499 3.955 0.064
C4 #7 O2 #3 3.695 -0.049 0.152 -0.201 16.612 3.955 0.064
C4 #7 N1 #4 3.234 0.349 0.890 -0.540 13.572 4.015 0.066
C5 #8 N1 #4 4.120 -0.064 0.048 -0.112 7.418 4.015 0.066
C5 #8 C2 #5 3.652 -0.004 0.278 -0.282 -4.158 4.095 0.067
C6 #9 C2 #5 4.374 -0.058 0.029 -0.087 -4.639 4.095 0.067
C6 #9 C3 #6 3.205 0.524 1.156 -0.632 -2.286 4.075 0.067
C7 #10 N1 #4 4.361 -0.054 0.023 -0.077 13.475 4.015 0.066
C7 #10 C2 #5 4.245 -0.064 0.042 -0.106 -9.180 4.095 0.067
C7 #10 C3 #6 3.216 0.497 1.116 -0.619 -4.378 4.075 0.067
C7 #10 C4 #7 3.115 1.192 2.120 -0.927 6.535 4.193 0.068
C8 #11 N1 #4 3.237 0.164 0.604 -0.440 -13.006 3.867 0.069
C8 #11 C2 #5 3.241 0.265 0.764 -0.499 8.618 3.961 0.068
C8 #11 C4 #7 3.104 0.840 1.615 -0.776 -6.290 4.075 0.067
C8 #11 C5 #8 3.107 0.828 1.599 -0.771 -3.270 4.075 0.067
C9 #12 S1 #1 4.832 -0.075 0.015 -0.091 -22.970 4.100 0.133
C9 #12 C2 #5 3.049 1.147 2.051 -0.904 -9.543 4.095 0.067
C9 #12 C3 #6 3.023 1.195 2.115 -0.920 -4.653 4.075 0.067
C9 #12 C4 #7 3.396 0.323 0.857 -0.533 8.004 4.193 0.068
C9 #12 C5 #8 3.485 0.190 0.641 -0.451 4.061 4.193 0.068
C9 #12 C6 #9 3.240 0.698 1.420 -0.721 3.272 4.193 0.068
C10 #13 S1 #1 3.962 -0.127 0.206 -0.334 1.528 4.100 0.133
C10 #13 C3 #6 2.989 1.372 2.359 -0.987 0.343 4.075 0.067
C10 #13 C4 #7 3.421 0.281 0.789 -0.508 -0.579 4.193 0.068
C10 #13 C5 #8 3.878 -0.045 0.181 -0.226 -0.266 4.193 0.068
C10 #13 C6 #9 4.095 -0.067 0.092 -0.158 -0.252 4.193 0.068
C10 #13 C7 #10 3.615 0.065 0.421 -0.356 -0.411 4.193 0.068
C11 #14 S1 #1 3.995 -0.134 0.123 -0.258 0.000 3.968 0.135
C11 #14 O1 #2 4.022 -0.062 0.033 -0.094 0.000 3.795 0.069
C11 #14 N1 #4 3.054 0.510 1.150 -0.641 0.000 3.867 0.069
C11 #14 C5 #8 3.155 0.665 1.363 -0.698 0.000 4.075 0.067
C11 #14 C6 #9 3.068 0.983 1.819 -0.836 0.000 4.075 0.067
C11 #14 C10 #13 3.072 0.969 1.798 -0.830 0.000 4.075 0.067
C12 #15 N1 #4 2.855 1.318 2.304 -0.986 -5.600 3.867 0.069
C12 #15 C3 #6 4.337 -0.053 0.019 -0.072 1.190 3.938 0.068
C12 #15 C10 #13 4.144 -0.066 0.054 -0.119 0.175 4.075 0.067
H4 #16 S1 #1 3.613 -0.054 0.060 -0.114 15.935 3.643 0.054
H4 #16 O2 #3 3.100 -0.021 0.098 -0.118 -10.279 3.368 0.034
H4 #16 N1 #4 3.540 -0.031 0.026 -0.057 -8.616 3.489 0.031
H4 #16 C2 #5 2.744 0.390 0.728 -0.338 5.509 3.633 0.027
H4 #16 C6 #9 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025
H4 #16 C10 #13 3.972 -0.023 0.014 -0.036 0.260 3.793 0.025
H4 #16 C11 #14 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028
H5 #17 C3 #6 3.523 -0.028 0.037 -0.065 2.083 3.599 0.028
H5 #17 C7 #10 3.365 0.001 0.109 -0.107 -3.153 3.793 0.025
H5 #17 H4 #16 2.324 0.184 0.395 -0.212 2.360 2.970 0.022
H6 #18 C4 #7 3.389 -0.003 0.100 -0.102 -3.131 3.793 0.025
H6 #18 C8 #11 3.508 -0.028 0.039 -0.066 2.902 3.599 0.028
H6 #18 H5 #17 2.367 0.137 0.325 -0.188 2.319 2.970 0.022
H7 #19 C5 #8 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025
H7 #19 C9 #12 3.142 0.075 0.242 -0.167 -3.373 3.793 0.025
H7 #19 C11 #14 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H7 #19 H6 #18 2.363 0.140 0.331 -0.190 2.322 2.970 0.022
H9 #20 N1 #4 3.374 -0.030 0.048 -0.078 -6.775 3.489 0.031
H9 #20 C5 #8 4.034 -0.022 0.011 -0.033 -1.829 3.793 0.025
H9 #20 C6 #9 3.552 -0.019 0.056 -0.075 -2.074 3.793 0.025
H9 #20 C7 #10 2.724 0.651 1.068 -0.417 -3.881 3.793 0.025
H9 #20 C11 #14 3.525 -0.028 0.037 -0.064 0.000 3.599 0.028
H9 #20 H7 #19 3.091 -0.020 0.013 -0.033 2.379 2.970 0.022
H10 #21 C2 #5 3.243 -0.002 0.113 -0.115 4.674 3.633 0.027
H10 #21 C8 #11 3.505 -0.027 0.039 -0.067 2.905 3.599 0.028
H10 #21 H9 #20 2.281 0.242 0.481 -0.238 2.404 2.970 0.022
H111 #22 S1 #1 3.792 -0.051 0.032 -0.083 0.000 3.643 0.054
H111 #22 O1 #2 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034
H111 #22 N1 #4 3.031 0.021 0.177 -0.156 0.000 3.489 0.031
H111 #22 C2 #5 2.562 0.894 1.418 -0.523 0.000 3.633 0.027
H111 #22 C4 #7 3.528 -0.018 0.061 -0.079 0.000 3.793 0.025
H111 #22 C7 #10 3.409 -0.006 0.093 -0.099 0.000 3.793 0.025
H111 #22 C9 #12 2.935 0.248 0.508 -0.259 0.000 3.793 0.025
H111 #22 C10 #13 3.235 0.034 0.173 -0.138 0.000 3.793 0.025
H112 #23 C2 #5 3.405 -0.022 0.062 -0.084 0.000 3.633 0.027
H112 #23 C4 #7 3.027 0.152 0.365 -0.213 0.000 3.793 0.025
H112 #23 C5 #8 3.359 0.003 0.111 -0.109 0.000 3.793 0.025
H112 #23 C6 #9 3.092 0.104 0.289 -0.185 0.000 3.793 0.025
H112 #23 C7 #10 2.615 1.020 1.561 -0.541 0.000 3.793 0.025
H112 #23 C9 #12 3.491 -0.015 0.070 -0.084 0.000 3.793 0.025
H121 #24 O1 #2 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034
H121 #24 O2 #3 2.826 0.077 0.292 -0.216 0.000 3.368 0.034
H121 #24 N1 #4 2.774 0.206 0.482 -0.276 0.000 3.489 0.031
H121 #24 C2 #5 3.049 0.061 0.233 -0.172 0.000 3.633 0.027
H121 #24 C10 #13 3.921 -0.024 0.016 -0.040 0.000 3.793 0.025
H122 #25 O1 #2 2.923 0.024 0.198 -0.173 0.000 3.368 0.034
H122 #25 O2 #3 2.918 0.026 0.202 -0.175 0.000 3.368 0.034
H122 #25 C2 #5 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027
H123 #26 O1 #2 2.824 0.078 0.295 -0.217 0.000 3.368 0.034
H123 #26 O2 #3 3.542 -0.032 0.018 -0.050 0.000 3.368 0.034
H123 #26 N1 #4 2.759 0.224 0.510 -0.286 0.000 3.489 0.031
H123 #26 C2 #5 3.054 0.059 0.228 -0.170 0.000 3.633 0.027
H123 #26 C10 #13 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H1 #27 S1 #1 2.834 0.506 1.059 -0.553 0.000 3.643 0.054
H1 #27 O1 #2 2.949 0.014 0.178 -0.164 0.000 3.368 0.034
H1 #27 O2 #3 3.075 -0.017 0.107 -0.125 0.000 3.368 0.034
H1 #27 N1 #4 3.332 -0.028 0.056 -0.084 0.000 3.489 0.031
H1 #27 C5 #8 3.214 0.042 0.186 -0.144 0.000 3.793 0.025
H1 #27 C6 #9 3.907 -0.024 0.017 -0.040 0.000 3.793 0.025
H1 #27 C7 #10 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025
H1 #27 C8 #11 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H1 #27 C10 #13 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025
H1 #27 H4 #16 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H1 #27 H111 #22 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H1 #27 H112 #23 2.313 0.198 0.417 -0.219 0.000 2.970 0.022
H2 #28 C3 #6 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028
H2 #28 C6 #9 3.365 0.001 0.109 -0.107 0.000 3.793 0.025
H2 #28 C10 #13 3.233 0.035 0.174 -0.139 0.000 3.793 0.025
H2 #28 H7 #19 2.293 0.224 0.455 -0.231 0.000 2.970 0.022
H2 #28 H9 #20 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H2 #28 H111 #22 2.324 0.184 0.395 -0.212 0.000 2.970 0.022
H2 #28 H112 #23 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE 981051410
New Structure Name/Conformational Index: DEZXEL
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON O OR S 9
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 C=C
C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 CR
O9 #9 OC=O C10 #10 C=ON O11 #11 O=CN CL12 #12 CL
CL13 #13 CL H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 2
C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 1
O9 #9 6 C10 #10 3 O11 #11 7 CL12 #12 12
CL13 #13 12 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
O9 #9 0.000 C10 #10 0.000 O11 #11 0.000 CL12 #12 0.000
CL13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.278 C2 #2 0.249 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 0.140 C7 #7 -0.029 C8 #8 0.418
O9 #9 -0.430 C10 #10 0.780 O11 #11 -0.570 CL12 #12 -0.140
CL13 #13 -0.140 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.000 H5 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 15.13714
Bond Stretching 1.82984
Angle Bending 20.92456
Out-of-Plane Bending 0.00000
Stretch-Bend -0.00169
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 1.69576
Total Torsion 1.69576
Nonbonded
vdW Repulsion 41.75738
vdW Attraction -22.70510
Net vdW 19.05229
Electrostatic -28.36361
RMS gradient = 3.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.264 6.329
N1 #1 C7 #7 10 2 0 1.385 1.362 0.023 0.239 6.329
N1 #1 C10 #10 10 3 0 1.398 1.369 0.029 0.323 5.829
C2 #2 C3 #3 2 2 0 1.343 1.333 0.010 0.062 9.505
C2 #2 CL12 #12 2 12 0 1.751 1.720 0.031 0.217 3.390
C3 #3 C4 #4 2 2 1 1.433 1.430 0.003 0.004 5.310
C3 #3 H1 #14 2 5 0 1.092 1.083 0.009 0.031 5.170
C4 #4 C5 #5 2 2 0 1.333 1.333 0.000 0.000 9.505
C4 #4 H2 #15 2 5 0 1.090 1.083 0.007 0.019 5.170
C5 #5 C6 #6 2 2 1 1.439 1.430 0.009 0.031 5.310
C5 #5 H3 #16 2 5 0 1.090 1.083 0.007 0.019 5.170
C6 #6 C7 #7 2 2 0 1.346 1.333 0.013 0.112 9.505
C6 #6 CL13 #13 2 12 0 1.758 1.720 0.038 0.328 3.390
C7 #7 C8 #8 2 1 0 1.499 1.482 0.017 0.093 4.539
C8 #8 O9 #9 1 6 0 1.421 1.418 0.003 0.004 5.047
C8 #8 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #8 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
O9 #9 C10 #10 6 3 0 1.369 1.355 0.014 0.079 5.801
C10 #10 O11 #11 3 7 0 1.221 1.222 -0.001 0.002 12.950
TOTAL BOND STRAIN ENERGY = 1.8298
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C7 2 10 2 0 124.503 112.878 11.625 3.120 1.146
C2 N1 #1 C10 2 10 3 0 125.867 120.703 5.164 0.564 1.000
C7 N1 #1 C10 2 10 3 0 109.629 120.703 -11.074 2.896 1.000
N1 C2 #2 C3 10 2 2 0 129.718 120.828 8.890 1.630 1.003
N1 C2 #2 CL12 10 2 12 0 116.718 112.723 3.995 0.389 1.144
C3 C2 #2 CL12 2 2 12 0 113.565 120.132 -6.567 0.921 0.931
C2 C3 #3 C4 2 2 2 1 130.807 121.550 9.257 1.313 0.747
C2 C3 #3 H1 2 2 5 0 117.517 121.004 -3.487 0.146 0.535
C4 C3 #3 H1 2 2 5 1 111.676 118.442 -6.766 0.487 0.463
C3 C4 #4 C5 2 2 2 1 127.056 121.550 5.506 0.477 0.747
C3 C4 #4 H2 2 2 5 1 115.002 118.442 -3.440 0.123 0.463
C5 C4 #4 H2 2 2 5 0 117.942 121.004 -3.062 0.112 0.535
C4 C5 #5 C6 2 2 2 1 127.265 121.550 5.715 0.513 0.747
C4 C5 #5 H3 2 2 5 0 116.628 121.004 -4.376 0.231 0.535
C6 C5 #5 H3 2 2 5 1 116.107 118.442 -2.335 0.056 0.463
C5 C6 #6 C7 2 2 2 1 128.459 121.550 6.909 0.744 0.747
C5 C6 #6 CL13 2 2 12 1 112.502 117.526 -5.024 0.548 0.957
C7 C6 #6 CL13 2 2 12 0 119.039 120.132 -1.093 0.025 0.931
N1 C7 #7 C6 10 2 2 0 132.192 120.828 11.364 2.614 1.003
N1 C7 #7 C8 10 2 1 0 105.831 116.707 -10.876 2.832 1.015
C6 C7 #7 C8 2 2 1 0 121.977 122.141 -0.164 0.000 0.672
C7 C8 #8 O9 2 1 6 0 105.869 108.699 -2.830 0.192 1.074
C7 C8 #8 H4 2 1 5 0 112.276 110.292 1.984 0.054 0.632
C7 C8 #8 H5 2 1 5 0 112.270 110.292 1.978 0.053 0.632
O9 C8 #8 H4 6 1 5 0 108.008 108.577 -0.569 0.006 0.781
O9 C8 #8 H5 6 1 5 0 108.006 108.577 -0.571 0.006 0.781
H4 C8 #8 H5 5 1 5 0 110.145 108.836 1.309 0.019 0.516
C8 O9 #9 C10 1 6 3 0 108.686 108.055 0.631 0.008 0.923
N1 C10 #10 O9 10 3 6 0 109.985 112.187 -2.202 0.152 1.405
N1 C10 #10 O11 10 3 7 0 130.080 127.152 2.928 0.167 0.907
O9 C10 #10 O11 6 3 7 0 119.935 124.425 -4.490 0.527 1.155
TOTAL ANGLE STRAIN ENERGY = 20.9246
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C7 2 10 2 0 124.503 11.625 0.025 0.216 0.300
C7 N1 #1 C2 2 10 2 0 124.503 11.625 0.023 0.206 0.300
C2 N1 #1 C10 2 10 3 0 125.867 5.164 0.025 0.096 0.300
C10 N1 #1 C2 3 10 2 0 125.867 5.164 0.029 0.111 0.300
C7 N1 #1 C10 2 10 3 0 109.629 -11.074 0.023 -0.196 0.300
C10 N1 #1 C7 3 10 2 0 109.629 -11.074 0.029 -0.238 0.300
N1 C2 #2 C3 10 2 2 0 129.718 8.890 0.025 0.165 0.300
C3 C2 #2 N1 2 2 10 0 129.718 8.890 0.010 0.065 0.300
N1 C2 #2 CL12 10 2 12 0 116.718 3.995 0.025 0.074 0.300
CL12 C2 #2 N1 12 2 10 0 116.718 3.995 0.031 0.154 0.500
C3 C2 #2 CL12 2 2 12 0 113.565 -6.567 0.010 -0.048 0.300
CL12 C2 #2 C3 12 2 2 0 113.565 -6.567 0.031 -0.254 0.500
C2 C3 #3 C4 2 2 2 1 130.807 9.257 0.010 0.049 0.219
C4 C3 #3 C2 2 2 2 1 130.807 9.257 0.003 0.018 0.250
C2 C3 #3 H1 2 2 5 0 117.517 -3.487 0.010 -0.017 0.207
H1 C3 #3 C2 5 2 2 0 117.517 -3.487 0.009 -0.013 0.157
C4 C3 #3 H1 2 2 5 1 111.676 -6.766 0.003 -0.014 0.267
H1 C3 #3 C4 5 2 2 1 111.676 -6.766 0.009 -0.025 0.159
C3 C4 #4 C5 2 2 2 1 127.056 5.506 0.003 0.011 0.250
C5 C4 #4 C3 2 2 2 1 127.056 5.506 0.000 -0.001 0.219
C3 C4 #4 H2 2 2 5 1 115.002 -3.440 0.003 -0.007 0.267
H2 C4 #4 C3 5 2 2 1 115.002 -3.440 0.007 -0.010 0.159
C5 C4 #4 H2 2 2 5 0 117.942 -3.062 0.000 0.001 0.207
H2 C4 #4 C5 5 2 2 0 117.942 -3.062 0.007 -0.009 0.157
C4 C5 #5 C6 2 2 2 1 127.265 5.715 0.000 -0.001 0.219
C6 C5 #5 C4 2 2 2 1 127.265 5.715 0.009 0.033 0.250
C4 C5 #5 H3 2 2 5 0 116.628 -4.376 0.000 0.001 0.207
H3 C5 #5 C4 5 2 2 0 116.628 -4.376 0.007 -0.012 0.157
C6 C5 #5 H3 2 2 5 1 116.107 -2.335 0.009 -0.014 0.267
H3 C5 #5 C6 5 2 2 1 116.107 -2.335 0.007 -0.007 0.159
C5 C6 #6 C7 2 2 2 1 128.459 6.909 0.009 0.040 0.250
C7 C6 #6 C5 2 2 2 1 128.459 6.909 0.013 0.049 0.219
C5 C6 #6 CL13 2 2 12 1 112.502 -5.024 0.009 -0.035 0.300
CL13 C6 #6 C5 12 2 2 1 112.502 -5.024 0.038 -0.240 0.500
C7 C6 #6 CL13 2 2 12 0 119.039 -1.093 0.013 -0.011 0.300
CL13 C6 #6 C7 12 2 2 0 119.039 -1.093 0.038 -0.052 0.500
N1 C7 #7 C6 10 2 2 0 132.192 11.364 0.023 0.201 0.300
C6 C7 #7 N1 2 2 10 0 132.192 11.364 0.013 0.111 0.300
N1 C7 #7 C8 10 2 1 0 105.831 -10.876 0.023 -0.192 0.300
C8 C7 #7 N1 1 2 10 0 105.831 -10.876 0.017 -0.141 0.300
C6 C7 #7 C8 2 2 1 0 121.977 -0.164 0.013 -0.001 0.207
C8 C7 #7 C6 1 2 2 0 121.977 -0.164 0.017 -0.001 0.203
C7 C8 #8 O9 2 1 6 0 105.869 -2.830 0.017 -0.022 0.183
O9 C8 #8 C7 6 1 2 0 105.869 -2.830 0.003 -0.009 0.387
C7 C8 #8 H4 2 1 5 0 112.276 1.984 0.017 0.020 0.234
H4 C8 #8 C7 5 1 2 0 112.276 1.984 0.002 0.001 0.088
C7 C8 #8 H5 2 1 5 0 112.270 1.978 0.017 0.020 0.234
H5 C8 #8 C7 5 1 2 0 112.270 1.978 0.002 0.001 0.088
O9 C8 #8 H4 6 1 5 0 108.008 -0.569 0.003 -0.002 0.436
H4 C8 #8 O9 5 1 6 0 108.008 -0.569 0.002 0.000 0.013
O9 C8 #8 H5 6 1 5 0 108.006 -0.571 0.003 -0.002 0.436
H5 C8 #8 O9 5 1 6 0 108.006 -0.571 0.002 0.000 0.013
H4 C8 #8 H5 5 1 5 0 110.145 1.309 0.002 0.001 0.115
H5 C8 #8 H4 5 1 5 0 110.145 1.309 0.002 0.001 0.115
C8 O9 #9 C10 1 6 3 0 108.686 0.631 0.003 -0.001 -0.153
C10 O9 #9 C8 3 6 1 0 108.686 0.631 0.014 0.006 0.252
N1 C10 #10 O9 10 3 6 0 109.985 -2.202 0.029 -0.047 0.300
O9 C10 #10 N1 6 3 10 0 109.985 -2.202 0.014 -0.023 0.300
N1 C10 #10 O11 10 3 7 0 130.080 2.928 0.029 0.074 0.353
O11 C10 #10 N1 7 3 10 0 130.080 2.928 -0.001 -0.007 0.771
O9 C10 #10 O11 6 3 7 0 119.935 -4.490 0.014 -0.078 0.494
O11 C10 #10 O9 7 3 6 0 119.935 -4.490 -0.001 0.008 0.578
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0017
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C7 C10 #10 2 10 2 3 0.000 0.000 -0.020
C2 N1 C10 C7 #7 2 10 3 2 0.000 0.000 -0.020
C7 N1 C10 C2 #2 2 10 3 2 0.000 0.000 -0.020
N1 C2 C3 CL12 #12 10 2 2 12 0.000 0.000 0.020
N1 C2 CL12 C3 #3 10 2 12 2 0.000 0.000 0.020
C3 C2 CL12 N1 #1 2 2 12 10 0.000 0.000 0.020
C2 C3 C4 H1 #14 2 2 2 5 0.000 0.000 0.013
C2 C3 H1 C4 #4 2 2 5 2 0.000 0.000 0.013
C4 C3 H1 C2 #2 2 2 5 2 0.000 0.000 0.013
C3 C4 C5 H2 #15 2 2 2 5 0.000 0.000 0.013
C3 C4 H2 C5 #5 2 2 5 2 0.000 0.000 0.013
C5 C4 H2 C3 #3 2 2 5 2 0.000 0.000 0.013
C4 C5 C6 H3 #16 2 2 2 5 0.000 0.000 0.013
C4 C5 H3 C6 #6 2 2 5 2 0.000 0.000 0.013
C6 C5 H3 C4 #4 2 2 5 2 0.000 0.000 0.013
C5 C6 C7 CL13 #13 2 2 2 12 0.000 0.000 0.020
C5 C6 CL13 C7 #7 2 2 12 2 0.000 0.000 0.020
C7 C6 CL13 C5 #5 2 2 12 2 0.000 0.000 0.020
N1 C7 C6 C8 #8 10 2 2 1 0.000 0.000 0.020
N1 C7 C8 C6 #6 10 2 1 2 0.000 0.000 0.020
C6 C7 C8 N1 #1 2 2 1 10 0.000 0.000 0.020
N1 C10 O9 O11 #11 10 3 6 7 0.000 0.000 0.130
N1 C10 O11 O9 #9 10 3 7 6 0.000 0.000 0.130
O9 C10 O11 N1 #1 6 3 7 10 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 10 2 2 2 0 -0.006 0.000 0.000 12.000 0.000
N1 C2 #2 C3 #3 H1 10 2 2 5 0 -179.995 0.000 0.000 12.000 0.000
N1 C7 #7 C6 #6 C5 10 2 2 2 0 -0.001 0.000 0.000 12.000 0.000
N1 C7 #7 C6 #6 CL13 10 2 2 12 0 -179.998 0.000 0.000 12.000 0.000
N1 C7 #7 C8 #8 O9 10 2 1 6 5 -0.002 0.000 0.000 0.000 0.000
N1 C7 #7 C8 #8 H4 10 2 1 5 0 117.628 0.000 0.000 0.000 0.000
N1 C7 #7 C8 #8 H5 10 2 1 5 0 -117.627 0.000 0.000 0.000 0.000
N1 C10 #10 O9 #9 C8 10 3 6 1 5 0.003 0.000 0.000 3.600 0.000
C2 N1 #1 C7 #7 C6 2 10 2 2 0 0.000 0.000 0.000 6.000 0.000
C2 N1 #1 C7 #7 C8 2 10 2 1 0 -179.998 0.000 0.000 6.000 0.000
C2 N1 #1 C10 #10 O9 2 10 3 6 0 179.998 0.000 0.000 6.000 0.000
C2 N1 #1 C10 #10 O11 2 10 3 7 0 0.002 0.000 0.000 6.000 0.000
C2 C3 #3 C4 #4 C5 2 2 2 2 1 0.008 0.971 0.094 1.621 0.877
C2 C3 #3 C4 #4 H2 2 2 2 5 1 -179.998 0.000 0.317 1.421 -0.870
C3 C2 #2 N1 #1 C7 2 2 10 2 0 0.002 0.000 0.000 6.000 0.000
C3 C2 #2 N1 #1 C10 2 2 10 3 0 -180.000 0.000 0.000 6.000 0.000
C3 C4 #4 C5 #5 C6 2 2 2 2 0 -0.007 0.000 0.000 12.000 0.000
C3 C4 #4 C5 #5 H3 2 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C4 C3 #3 C2 #2 CL12 2 2 2 12 0 179.997 0.000 0.000 12.000 0.000
C4 C5 #5 C6 #6 C7 2 2 2 2 1 0.004 0.971 0.094 1.621 0.877
C4 C5 #5 C6 #6 CL13 2 2 2 12 1 -179.999 0.000 0.000 1.800 0.000
C5 C4 #4 C3 #3 H1 2 2 2 5 1 179.998 0.000 0.317 1.421 -0.870
C5 C6 #6 C7 #7 C8 2 2 2 1 0 179.997 0.000 0.000 12.000 0.000
C6 C5 #5 C4 #4 H2 2 2 2 5 0 179.999 0.000 0.000 12.000 0.000
C6 C7 #7 N1 #1 C10 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000
C6 C7 #7 C8 #8 O9 2 2 1 6 0 180.000 0.000 0.425 0.168 -0.875
C6 C7 #7 C8 #8 H4 2 2 1 5 0 -62.370 0.043 0.501 -0.410 -0.535
C6 C7 #7 C8 #8 H5 2 2 1 5 0 62.375 0.043 0.501 -0.410 -0.535
C7 N1 #1 C2 #2 CL12 2 10 2 12 0 180.000 0.000 0.000 6.000 0.000
C7 N1 #1 C10 #10 O9 2 10 3 6 0 -0.004 0.000 0.000 6.000 0.000
C7 N1 #1 C10 #10 O11 2 10 3 7 0 -179.999 0.000 0.000 6.000 0.000
C7 C6 #6 C5 #5 H3 2 2 2 5 1 179.999 0.000 0.317 1.421 -0.870
C7 C8 #8 O9 #9 C10 2 1 6 3 5 0.000 0.400 0.000 -0.200 0.400
C8 C7 #7 N1 #1 C10 1 2 10 3 5 0.003 0.000 0.000 6.000 0.000
C8 C7 #7 C6 #6 CL13 1 2 2 12 0 0.000 0.000 0.000 12.000 0.000
C8 O9 #9 C10 #10 O11 1 6 3 7 0 179.999 0.000 0.682 7.184 -0.935
C10 N1 #1 C2 #2 CL12 3 10 2 12 0 -0.002 0.000 0.000 6.000 0.000
C10 O9 #9 C8 #8 H4 3 6 1 5 0 -120.451 -0.163 0.572 0.000 -0.304
C10 O9 #9 C8 #8 H5 3 6 1 5 0 120.442 -0.163 0.572 0.000 -0.304
CL12 C2 #2 C3 #3 H1 12 2 2 5 0 0.007 0.000 0.000 12.000 0.000
CL13 C6 #6 C5 #5 H3 12 2 2 5 1 -0.004 0.000 0.000 1.800 0.000
H1 C3 #3 C4 #4 H2 5 2 2 5 1 -0.008 -0.406 -0.406 1.767 0.000
H2 C4 #4 C5 #5 H3 5 2 2 5 0 0.004 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.6958
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-9.311 19.052 41.757 -22.705 -28.364 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 3.165 0.601 1.278 -0.677 3.230 4.055 0.068
C5 #5 N1 #1 3.173 0.579 1.245 -0.666 3.222 4.055 0.068
C5 #5 C2 #2 3.114 1.200 2.131 -0.930 -2.940 4.193 0.068
C6 #6 C2 #2 3.078 1.385 2.387 -1.001 2.775 4.193 0.068
C6 #6 C3 #3 3.068 1.446 2.470 -1.024 -1.678 4.193 0.068
C7 #7 C3 #3 3.031 1.667 2.771 -1.105 0.354 4.193 0.068
C7 #7 C4 #4 3.083 1.359 2.351 -0.991 0.348 4.193 0.068
C8 #8 C2 #2 3.652 -0.011 0.260 -0.272 7.005 4.075 0.067
C8 #8 C3 #3 4.465 -0.053 0.020 -0.073 -4.614 4.075 0.067
C8 #8 C4 #4 4.576 -0.047 0.015 -0.062 -4.503 4.075 0.067
C8 #8 C5 #5 3.868 -0.058 0.128 -0.187 -3.987 4.075 0.067
O9 #9 C2 #2 3.603 -0.033 0.190 -0.223 -7.300 3.936 0.063
O9 #9 C6 #6 3.614 -0.036 0.183 -0.219 -4.092 3.936 0.063
C10 #10 C3 #3 3.751 -0.036 0.201 -0.237 -7.665 4.095 0.067
C10 #10 C4 #4 4.561 -0.050 0.016 -0.066 -8.426 4.095 0.067
C10 #10 C5 #5 4.507 -0.052 0.019 -0.071 -8.525 4.095 0.067
C10 #10 C6 #6 3.601 0.020 0.329 -0.309 7.450 4.095 0.067
O11 #11 C2 #2 3.002 0.703 1.384 -0.681 -11.582 3.916 0.061
O11 #11 C3 #3 4.345 -0.046 0.016 -0.062 6.461 3.916 0.061
O11 #11 C7 #7 3.468 0.006 0.274 -0.268 1.178 3.916 0.061
O11 #11 C8 #8 3.421 -0.033 0.208 -0.241 -17.104 3.747 0.067
CL12 #12 C4 #4 4.014 -0.132 0.204 -0.335 1.287 4.142 0.136
CL12 #12 C5 #5 4.819 -0.082 0.019 -0.101 1.432 4.142 0.136
CL12 #12 C6 #6 4.810 -0.083 0.019 -0.102 -1.339 4.142 0.136
CL12 #12 C7 #7 4.009 -0.131 0.207 -0.338 0.251 4.142 0.136
CL12 #12 O9 #9 4.384 -0.090 0.026 -0.115 4.508 3.866 0.132
CL12 #12 C10 #10 3.024 2.171 3.947 -1.776 -8.849 4.038 0.136
CL12 #12 O11 #11 2.799 2.902 4.901 -2.000 9.300 3.845 0.128
CL13 #13 N1 #1 4.046 -0.138 0.119 -0.257 2.367 3.995 0.139
CL13 #13 C2 #2 4.818 -0.082 0.019 -0.101 -2.378 4.142 0.136
CL13 #13 C3 #3 4.788 -0.085 0.020 -0.105 1.441 4.142 0.136
CL13 #13 C4 #4 3.966 -0.126 0.237 -0.362 1.302 4.142 0.136
CL13 #13 C8 #8 3.005 2.188 3.968 -1.780 -4.773 4.017 0.136
CL13 #13 O9 #9 4.408 -0.088 0.024 -0.111 4.484 3.866 0.132
CL13 #13 C10 #10 4.863 -0.068 0.012 -0.080 -7.381 4.038 0.136
H1 #14 N1 #1 3.408 -0.027 0.052 -0.080 -3.003 3.563 0.030
H1 #14 C5 #5 3.360 0.002 0.111 -0.108 -1.644 3.793 0.025
H1 #14 CL12 #12 2.625 1.664 2.650 -0.986 -1.955 3.713 0.053
H2 #15 C2 #2 3.420 -0.007 0.089 -0.096 2.681 3.793 0.025
H2 #15 C6 #6 3.437 -0.009 0.084 -0.093 1.500 3.793 0.025
H2 #15 H1 #14 2.297 0.219 0.447 -0.228 2.387 2.970 0.022
H3 #16 C3 #3 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025
H3 #16 C7 #7 3.425 -0.008 0.088 -0.096 -0.314 3.793 0.025
H3 #16 CL13 #13 2.671 1.369 2.253 -0.884 -1.922 3.713 0.053
H3 #16 H2 #15 2.332 0.174 0.381 -0.207 2.352 2.970 0.022
H4 #17 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030
H4 #17 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025
H4 #17 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027
H4 #17 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053
H5 #18 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030
H5 #18 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025
H5 #18 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027
H5 #18 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE 981051410
New Structure Name/Conformational Index: DHOADS01
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 15
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 16
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 C5A C6 #6 CR C7 #7 C=C C8 #8 C=C
C9 #9 CR C10 #10 CR N1 #11 NPYD N2 #12 NPYD
N3 #13 NC=N N4 #14 N5B N5 #15 NPYL O1 #16 OR
O2 #17 OR H1 #18 HC H2 #19 HNCN H3 #20 HNCN
H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 63 C6 #6 1 C7 #7 2 C8 #8 2
C9 #9 1 C10 #10 1 N1 #11 38 N2 #12 38
N3 #13 40 N4 #14 66 N5 #15 39 O1 #16 6
O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 28
H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000
N3 #13 0.000 N4 #14 0.000 N5 #15 0.000 O1 #16 0.000
O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000
H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.470 C2 #2 0.105 C3 #3 0.227 C4 #4 0.410
C5 #5 0.037 C6 #6 0.674 C7 #7 -0.288 C8 #8 -0.288
C9 #9 0.418 C10 #10 0.280 N1 #11 -0.620 N2 #12 -0.567
N3 #13 -0.900 N4 #14 -0.565 N5 #15 0.048 O1 #16 -0.560
O2 #17 -0.680 H1 #18 0.150 H2 #19 0.400 H3 #20 0.400
H4 #21 0.150 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 37.43736
Bond Stretching 1.89386
Angle Bending 10.49361
Out-of-Plane Bending 0.42070
Stretch-Bend -0.02483
Bond Torsion
Rotatable Bonds 3.15385
Ring Bonds -0.91289
Total Torsion 2.24096
Nonbonded
vdW Repulsion 42.55238
vdW Attraction -24.93517
Net vdW 17.61721
Electrostatic 4.79585
RMS gradient = 3.30E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #11 37 38 0 1.351 1.333 0.018 0.129 5.737
C1 #1 N2 #12 37 38 0 1.349 1.333 0.016 0.106 5.737
C1 #1 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306
C2 #2 C3 #3 63 64 0 1.385 1.377 0.008 0.036 7.118
C2 #2 N2 #12 63 38 0 1.343 1.330 0.013 0.093 7.299
C2 #2 N5 #15 63 39 0 1.369 1.364 0.005 0.010 6.301
C3 #3 C4 #4 64 37 0 1.405 1.379 0.026 0.282 6.161
C3 #3 N4 #14 64 66 0 1.380 1.369 0.011 0.040 4.456
C4 #4 N1 #11 37 38 0 1.353 1.333 0.020 0.155 5.737
C4 #4 N3 #13 37 40 0 1.389 1.398 -0.009 0.039 6.168
C5 #5 N4 #14 63 66 0 1.318 1.313 0.005 0.012 8.326
C5 #5 N5 #15 63 39 0 1.369 1.364 0.005 0.013 6.301
C5 #5 H4 #21 63 5 0 1.083 1.080 0.003 0.003 5.531
C6 #6 C7 #7 1 2 0 1.488 1.482 0.006 0.011 4.539
C6 #6 N5 #15 1 39 0 1.451 1.445 0.006 0.015 6.114
C6 #6 O1 #16 1 6 0 1.448 1.418 0.030 0.306 5.047
C6 #6 H5 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #7 C8 #8 2 2 0 1.332 1.333 -0.001 0.001 9.505
C7 #7 H6 #23 2 5 0 1.081 1.083 -0.002 0.002 5.170
C8 #8 C9 #9 2 1 0 1.486 1.482 0.004 0.005 4.539
C8 #8 H7 #24 2 5 0 1.081 1.083 -0.002 0.002 5.170
C9 #9 C10 #10 1 1 0 1.531 1.508 0.023 0.161 4.258
C9 #9 O1 #16 1 6 0 1.452 1.418 0.034 0.384 5.047
C9 #9 H8 #25 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #10 O2 #17 1 6 0 1.428 1.418 0.010 0.037 5.047
C10 #10 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #10 H10 #27 1 5 0 1.094 1.093 0.001 0.001 4.766
N3 #13 H2 #19 40 28 0 1.011 1.018 -0.007 0.024 6.576
N3 #13 H3 #20 40 28 0 1.014 1.018 -0.004 0.008 6.576
O2 #17 H11 #28 6 21 0 0.976 0.972 0.004 0.011 7.794
TOTAL BOND STRAIN ENERGY = 1.8939
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 N2 38 37 38 0 128.464 128.938 -0.474 0.004 0.725
N1 C1 #1 H1 38 37 5 0 115.613 115.588 0.025 0.000 0.693
N2 C1 #1 H1 38 37 5 0 115.923 115.588 0.335 0.002 0.693
C3 C2 #2 N2 64 63 38 0 127.329 126.513 0.816 0.013 0.910
C3 C2 #2 N5 64 63 39 0 104.904 107.255 -2.351 0.100 0.813
N2 C2 #2 N5 38 63 39 0 127.766 124.814 2.952 0.191 1.022
C2 C3 #3 C4 63 64 37 0 116.620 117.966 -1.346 0.036 0.906
C2 C3 #3 N4 63 64 66 0 110.822 111.621 -0.799 0.015 1.038
C4 C3 #3 N4 37 64 66 0 132.553 130.337 2.216 0.090 0.845
C3 C4 #4 N1 64 37 38 0 118.520 116.605 1.915 0.085 1.070
C3 C4 #4 N3 64 37 40 0 123.220 123.541 -0.321 0.002 0.931
N1 C4 #4 N3 38 37 40 0 118.251 123.755 -5.504 0.706 1.024
N4 C5 #5 N5 66 63 39 0 112.047 110.865 1.182 0.031 1.012
N4 C5 #5 H4 66 63 5 0 125.295 125.134 0.161 0.000 0.643
N5 C5 #5 H4 39 63 5 0 122.659 121.127 1.532 0.031 0.617
C7 C6 #6 N5 2 1 39 0 112.811 109.513 3.298 0.262 1.124
C7 C6 #6 O1 2 1 6 0 105.151 108.699 -3.548 0.304 1.074
C7 C6 #6 H5 2 1 5 0 112.181 110.292 1.889 0.049 0.632
N5 C6 #6 O1 39 1 6 0 109.586 106.464 3.122 0.310 1.485
N5 C6 #6 H5 39 1 5 0 108.644 106.299 2.345 0.096 0.811
O1 C6 #6 H5 6 1 5 0 108.323 108.577 -0.254 0.001 0.781
C6 C7 #7 C8 1 2 2 0 110.242 122.141 -11.899 2.259 0.672
C6 C7 #7 H6 1 2 5 0 123.943 120.108 3.835 0.140 0.446
C8 C7 #7 H6 2 2 5 0 125.792 121.004 4.788 0.260 0.535
C7 C8 #8 C9 2 2 1 0 109.809 122.141 -12.332 2.433 0.672
C7 C8 #8 H7 2 2 5 0 125.569 121.004 4.565 0.237 0.535
C9 C8 #8 H7 1 2 5 0 124.592 120.108 4.484 0.190 0.446
C8 C9 #9 C10 2 1 1 0 114.066 109.445 4.621 0.333 0.736
C8 C9 #9 O1 2 1 6 0 105.361 108.699 -3.338 0.268 1.074
C8 C9 #9 H8 2 1 5 0 111.154 110.292 0.862 0.010 0.632
C10 C9 #9 O1 1 1 6 0 108.238 108.133 0.105 0.000 0.992
C10 C9 #9 H8 1 1 5 0 110.391 110.549 -0.158 0.000 0.636
O1 C9 #9 H8 6 1 5 0 107.244 108.577 -1.333 0.031 0.781
C9 C10 #10 O2 1 1 6 0 110.098 108.133 1.965 0.083 0.992
C9 C10 #10 H9 1 1 5 0 111.342 110.549 0.793 0.009 0.636
C9 C10 #10 H10 1 1 5 0 111.238 110.549 0.689 0.007 0.636
O2 C10 #10 H9 6 1 5 0 107.274 108.577 -1.303 0.029 0.781
O2 C10 #10 H10 6 1 5 0 108.077 108.577 -0.500 0.004 0.781
H9 C10 #10 H10 5 1 5 0 108.672 108.836 -0.164 0.000 0.516
C1 N1 #11 C4 37 38 37 0 118.348 115.406 2.942 0.202 1.085
C1 N2 #12 C2 37 38 63 0 110.708 110.181 0.527 0.007 1.230
C4 N3 #13 H2 37 40 28 0 112.338 110.288 2.050 0.060 0.662
C4 N3 #13 H3 37 40 28 0 113.490 110.288 3.202 0.145 0.662
H2 N3 #13 H3 28 40 28 0 117.978 109.160 8.818 0.896 0.560
C3 N4 #14 C5 64 66 63 0 104.732 103.779 0.953 0.024 1.206
C2 N5 #15 C5 63 39 63 0 107.488 109.599 -2.111 0.114 1.152
C2 N5 #15 C6 63 39 1 0 124.870 123.380 1.490 0.041 0.854
C5 N5 #15 C6 63 39 1 0 127.638 123.380 4.258 0.329 0.854
C6 O1 #16 C9 1 6 1 0 108.316 106.926 1.390 0.050 1.197
C10 O2 #17 H11 1 6 21 0 106.185 106.503 -0.318 0.002 0.793
TOTAL ANGLE STRAIN ENERGY = 10.4936
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 N2 38 37 38 0 128.464 -0.474 0.018 0.011 -0.516
N2 C1 #1 N1 38 37 38 0 128.464 -0.474 0.016 0.010 -0.516
N1 C1 #1 H1 38 37 5 0 115.613 0.025 0.018 0.000 0.389
H1 C1 #1 N1 5 37 38 0 115.613 0.025 0.003 0.000 0.267
N2 C1 #1 H1 38 37 5 0 115.923 0.335 0.016 0.005 0.389
H1 C1 #1 N2 5 37 38 0 115.923 0.335 0.003 0.001 0.267
C3 C2 #2 N2 64 63 38 0 127.329 0.816 0.008 0.005 0.300
N2 C2 #2 C3 38 63 64 0 127.329 0.816 0.013 0.008 0.300
C3 C2 #2 N5 64 63 39 0 104.904 -2.351 0.008 -0.020 0.409
N5 C2 #2 C3 39 63 64 0 104.904 -2.351 0.005 -0.012 0.422
N2 C2 #2 N5 38 63 39 0 127.766 2.952 0.013 0.030 0.300
N5 C2 #2 N2 39 63 38 0 127.766 2.952 0.005 0.011 0.300
C2 C3 #3 C4 63 64 37 0 116.620 -1.346 0.008 -0.008 0.299
C4 C3 #3 C2 37 64 63 0 116.620 -1.346 0.026 -0.005 0.059
C2 C3 #3 N4 63 64 66 0 110.822 -0.799 0.008 -0.003 0.171
N4 C3 #3 C2 66 64 63 0 110.822 -0.799 0.011 -0.002 0.078
C4 C3 #3 N4 37 64 66 0 132.553 2.216 0.026 0.043 0.300
N4 C3 #3 C4 66 64 37 0 132.553 2.216 0.011 0.019 0.300
C3 C4 #4 N1 64 37 38 0 118.520 1.915 0.026 0.037 0.300
N1 C4 #4 C3 38 37 64 0 118.520 1.915 0.020 0.028 0.300
C3 C4 #4 N3 64 37 40 0 123.220 -0.321 0.026 -0.006 0.300
N3 C4 #4 C3 40 37 64 0 123.220 -0.321 -0.009 0.002 0.300
N1 C4 #4 N3 38 37 40 0 118.251 -5.504 0.020 -0.082 0.300
N3 C4 #4 N1 40 37 38 0 118.251 -5.504 -0.009 0.039 0.300
N4 C5 #5 N5 66 63 39 0 112.047 1.182 0.005 0.007 0.525
N5 C5 #5 N4 39 63 66 0 112.047 1.182 0.005 0.007 0.436
N4 C5 #5 H4 66 63 5 0 125.295 0.161 0.005 0.001 0.464
H4 C5 #5 N4 5 63 66 0 125.295 0.161 0.003 0.000 0.110
N5 C5 #5 H4 39 63 5 0 122.659 1.532 0.005 0.014 0.654
H4 C5 #5 N5 5 63 39 0 122.659 1.532 0.003 0.000 0.009
C7 C6 #6 N5 2 1 39 0 112.811 3.298 0.006 0.014 0.300
N5 C6 #6 C7 39 1 2 0 112.811 3.298 0.006 0.015 0.300
C7 C6 #6 O1 2 1 6 0 105.151 -3.548 0.006 -0.009 0.183
O1 C6 #6 C7 6 1 2 0 105.151 -3.548 0.030 -0.103 0.387
C7 C6 #6 H5 2 1 5 0 112.181 1.889 0.006 0.006 0.234
H5 C6 #6 C7 5 1 2 0 112.181 1.889 0.002 0.001 0.088
N5 C6 #6 O1 39 1 6 0 109.586 3.122 0.006 0.014 0.300
O1 C6 #6 N5 6 1 39 0 109.586 3.122 0.030 0.070 0.300
N5 C6 #6 H5 39 1 5 0 108.644 2.345 0.006 0.021 0.607
H5 C6 #6 N5 5 1 39 0 108.644 2.345 0.002 0.001 0.092
O1 C6 #6 H5 6 1 5 0 108.323 -0.254 0.030 -0.008 0.436
H5 C6 #6 O1 5 1 6 0 108.323 -0.254 0.002 0.000 0.013
C6 C7 #7 C8 1 2 2 0 110.242 -11.899 0.006 -0.035 0.203
C8 C7 #7 C6 2 2 1 0 110.242 -11.899 -0.001 0.005 0.207
C6 C7 #7 H6 1 2 5 0 123.943 3.835 0.006 0.012 0.215
H6 C7 #7 C6 5 2 1 0 123.943 3.835 -0.002 -0.003 0.128
C8 C7 #7 H6 2 2 5 0 125.792 4.788 -0.001 -0.002 0.207
H6 C7 #7 C8 5 2 2 0 125.792 4.788 -0.002 -0.004 0.157
C7 C8 #8 C9 2 2 1 0 109.809 -12.332 -0.001 0.006 0.207
C9 C8 #8 C7 1 2 2 0 109.809 -12.332 0.004 -0.025 0.203
C7 C8 #8 H7 2 2 5 0 125.569 4.565 -0.001 -0.002 0.207
H7 C8 #8 C7 5 2 2 0 125.569 4.565 -0.002 -0.004 0.157
C9 C8 #8 H7 1 2 5 0 124.592 4.484 0.004 0.010 0.215
H7 C8 #8 C9 5 2 1 0 124.592 4.484 -0.002 -0.003 0.128
C8 C9 #9 C10 2 1 1 0 114.066 4.621 0.004 0.009 0.197
C10 C9 #9 C8 1 1 2 0 114.066 4.621 0.023 0.037 0.136
C8 C9 #9 O1 2 1 6 0 105.361 -3.338 0.004 -0.006 0.183
O1 C9 #9 C8 6 1 2 0 105.361 -3.338 0.034 -0.109 0.387
C8 C9 #9 H8 2 1 5 0 111.154 0.862 0.004 0.002 0.234
H8 C9 #9 C8 5 1 2 0 111.154 0.862 0.003 0.001 0.088
C10 C9 #9 O1 1 1 6 0 108.238 0.105 0.023 0.001 0.173
O1 C9 #9 C10 6 1 1 0 108.238 0.105 0.034 0.004 0.417
C10 C9 #9 H8 1 1 5 0 110.391 -0.158 0.023 -0.002 0.227
H8 C9 #9 C10 5 1 1 0 110.391 -0.158 0.003 0.000 0.070
O1 C9 #9 H8 6 1 5 0 107.244 -1.333 0.034 -0.049 0.436
H8 C9 #9 O1 5 1 6 0 107.244 -1.333 0.003 0.000 0.013
C9 C10 #10 O2 1 1 6 0 110.098 1.965 0.023 0.020 0.173
O2 C10 #10 C9 6 1 1 0 110.098 1.965 0.010 0.021 0.417
C9 C10 #10 H9 1 1 5 0 111.342 0.793 0.023 0.011 0.227
H9 C10 #10 C9 5 1 1 0 111.342 0.793 0.002 0.000 0.070
C9 C10 #10 H10 1 1 5 0 111.238 0.689 0.023 0.009 0.227
H10 C10 #10 C9 5 1 1 0 111.238 0.689 0.001 0.000 0.070
O2 C10 #10 H9 6 1 5 0 107.274 -1.303 0.010 -0.015 0.436
H9 C10 #10 O2 5 1 6 0 107.274 -1.303 0.002 0.000 0.013
O2 C10 #10 H10 6 1 5 0 108.077 -0.500 0.010 -0.006 0.436
H10 C10 #10 O2 5 1 6 0 108.077 -0.500 0.001 0.000 0.013
H9 C10 #10 H10 5 1 5 0 108.672 -0.164 0.002 0.000 0.115
H10 C10 #10 H9 5 1 5 0 108.672 -0.164 0.001 0.000 0.115
C1 N1 #11 C4 37 38 37 0 118.348 2.942 0.018 -0.045 -0.342
C4 N1 #11 C1 37 38 37 0 118.348 2.942 0.020 -0.050 -0.342
C1 N2 #12 C2 37 38 63 0 110.708 0.527 0.016 0.006 0.300
C2 N2 #12 C1 63 38 37 0 110.708 0.527 0.013 0.005 0.300
C4 N3 #13 H2 37 40 28 0 112.338 2.050 -0.009 -0.020 0.423
H2 N3 #13 C4 28 40 37 0 112.338 2.050 -0.007 -0.007 0.186
C4 N3 #13 H3 37 40 28 0 113.490 3.202 -0.009 -0.032 0.423
H3 N3 #13 C4 28 40 37 0 113.490 3.202 -0.004 -0.006 0.186
H2 N3 #13 H3 28 40 28 0 117.978 8.818 -0.007 -0.015 0.094
H3 N3 #13 H2 28 40 28 0 117.978 8.818 -0.004 -0.009 0.094
C3 N4 #14 C5 64 66 63 0 104.732 0.953 0.011 -0.005 -0.173
C5 N4 #14 C3 63 66 64 0 104.732 0.953 0.005 0.002 0.213
C2 N5 #15 C5 63 39 63 0 107.488 -2.111 0.005 -0.012 0.469
C5 N5 #15 C2 63 39 63 0 107.488 -2.111 0.005 -0.013 0.469
C2 N5 #15 C6 63 39 1 0 124.870 1.490 0.005 0.009 0.500
C6 N5 #15 C2 1 39 63 0 124.870 1.490 0.006 0.007 0.313
C5 N5 #15 C6 63 39 1 0 127.638 4.258 0.005 0.029 0.500
C6 N5 #15 C5 1 39 63 0 127.638 4.258 0.006 0.020 0.313
C6 O1 #16 C9 1 6 1 0 108.316 1.390 0.030 0.032 0.309
C9 O1 #16 C6 1 6 1 0 108.316 1.390 0.034 0.036 0.309
C10 O2 #17 H11 1 6 21 0 106.185 -0.318 0.010 -0.002 0.256
H11 O2 #17 C10 21 6 1 0 106.185 -0.318 0.004 -0.001 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0248
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 N2 H1 #18 38 37 38 5 0.150 0.000 0.084
N1 C1 H1 N2 #12 38 37 5 38 -0.130 0.000 0.084
N2 C1 H1 N1 #11 38 37 5 38 0.130 0.000 0.084
C3 C2 N2 N5 #15 64 63 38 39 -0.384 0.000 0.050
C3 C2 N5 N2 #12 64 63 39 38 0.316 0.000 0.050
N2 C2 N5 C3 #3 38 63 39 64 -0.386 0.000 0.050
C2 C3 C4 N4 #14 63 64 37 66 0.681 0.000 0.040
C2 C3 N4 C4 #4 63 64 66 37 -0.652 0.000 0.040
C4 C3 N4 C2 #2 37 64 66 63 0.827 0.001 0.040
C3 C4 N1 N3 #13 64 37 38 40 0.901 0.001 0.035
C3 C4 N3 N1 #11 64 37 40 38 -0.946 0.001 0.035
N1 C4 N3 C3 #3 38 37 40 64 0.898 0.001 0.035
N4 C5 N5 H4 #21 66 63 39 5 0.000 0.000 0.068
N4 C5 H4 N5 #15 66 63 5 39 0.000 0.000 0.068
N5 C5 H4 N4 #14 39 63 5 66 0.000 0.000 0.068
C6 C7 C8 H6 #23 1 2 2 5 -1.387 0.001 0.013
C6 C7 H6 C8 #8 1 2 5 2 1.569 0.001 0.013
C8 C7 H6 C6 #6 2 2 5 1 -1.605 0.001 0.013
C7 C8 C9 H7 #24 2 2 1 5 -1.553 0.001 0.013
C7 C8 H7 C9 #9 2 2 5 1 1.797 0.001 0.013
C9 C8 H7 C7 #7 1 2 5 2 -1.775 0.001 0.013
C4 N3 H2 H3 #20 37 40 28 28 38.700 0.131 0.004
C4 N3 H3 H2 #19 37 40 28 28 -39.093 0.134 0.004
H2 N3 H3 C4 #4 28 40 28 37 40.909 0.147 0.004
C2 N5 C5 C6 #6 63 39 63 1 0.518 0.000 0.012
C2 N5 C6 C5 #5 63 39 1 63 -0.602 0.000 0.012
C5 N5 C6 C2 #2 63 39 1 63 0.624 0.000 0.012
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4207
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #11 C4 #4 C3 37 38 37 64 0 1.330 0.004 0.000 7.000 0.000
C1 N1 #11 C4 #4 N3 37 38 37 40 0 -179.692 0.000 0.000 7.000 0.000
C1 N2 #12 C2 #2 C3 37 38 63 64 0 -0.061 0.000 0.000 7.000 0.000
C1 N2 #12 C2 #2 N5 37 38 63 39 0 -179.576 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 N1 63 64 37 38 0 -1.119 0.003 0.000 7.000 0.000
C2 C3 #3 C4 #4 N3 63 64 37 40 0 179.957 0.000 0.000 7.000 0.000
C2 C3 #3 N4 #14 C5 63 64 66 63 0 -0.822 0.001 0.000 7.000 0.000
C2 N2 #12 C1 #1 N1 63 38 37 38 0 0.293 0.000 0.000 7.000 0.000
C2 N2 #12 C1 #1 H1 63 38 37 5 0 -179.873 0.000 0.000 7.000 0.000
C2 N5 #15 C5 #5 N4 63 39 63 66 0 0.002 0.000 0.000 4.000 0.000
C2 N5 #15 C5 #5 H4 63 39 63 5 0 179.961 0.000 0.000 4.000 0.000
C2 N5 #15 C6 #6 C7 63 39 1 2 0 86.145 0.000 0.000 0.000 0.000
C2 N5 #15 C6 #6 O1 63 39 1 6 0 -157.072 0.000 0.000 0.000 0.000
C2 N5 #15 C6 #6 H5 63 39 1 5 0 -38.895 -0.031 0.000 0.000 -0.113
C3 C2 #2 N5 #15 C5 64 63 39 63 0 -0.498 0.000 0.000 4.000 0.000
C3 C2 #2 N5 #15 C6 64 63 39 1 0 -179.867 0.000 0.000 4.000 0.000
C3 C4 #4 N3 #13 H2 64 37 40 28 0 157.006 0.610 0.000 4.000 0.000
C3 C4 #4 N3 #13 H3 64 37 40 28 0 19.986 0.467 0.000 4.000 0.000
C3 N4 #14 C5 #5 N5 64 66 63 39 0 0.496 0.001 0.000 7.000 0.000
C3 N4 #14 C5 #5 H4 64 66 63 5 0 -179.462 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 N2 37 64 63 38 0 0.494 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.903 0.000 0.000 7.000 0.000
C4 C3 #3 N4 #14 C5 37 64 66 63 0 -179.937 0.000 0.000 7.000 0.000
C4 N1 #11 C1 #1 N2 37 38 37 38 0 -0.966 0.002 0.000 7.000 0.000
C4 N1 #11 C1 #1 H1 37 38 37 5 0 179.199 0.001 0.000 7.000 0.000
C5 N5 #15 C2 #2 N2 63 39 63 38 0 179.103 0.001 0.000 4.000 0.000
C5 N5 #15 C6 #6 C7 63 39 1 2 0 -93.095 0.000 0.000 0.000 0.000
C5 N5 #15 C6 #6 O1 63 39 1 6 0 23.688 0.000 0.000 0.000 0.000
C5 N5 #15 C6 #6 H5 63 39 1 5 0 141.865 -0.080 0.000 0.000 -0.113
C6 C7 #7 C8 #8 C9 1 2 2 1 5 0.114 0.000 0.000 12.000 0.000
C6 C7 #7 C8 #8 H7 1 2 2 5 0 178.204 0.012 0.000 12.000 0.000
C6 N5 #15 C2 #2 N2 1 39 63 38 0 -0.266 0.000 0.000 4.000 0.000
C6 N5 #15 C5 #5 N4 1 39 63 66 0 179.349 0.001 0.000 4.000 0.000
C6 N5 #15 C5 #5 H4 1 39 63 5 0 -0.693 0.001 0.000 4.000 0.000
C6 O1 #16 C9 #9 C8 1 6 1 2 5 10.385 0.365 0.000 -0.200 0.400
C6 O1 #16 C9 #9 C10 1 6 1 1 0 132.783 0.971 -0.681 0.755 0.755
C6 O1 #16 C9 #9 H8 1 6 1 5 0 -108.113 1.001 0.571 0.319 0.570
C7 C6 #6 O1 #16 C9 2 1 6 1 5 -10.290 0.365 0.000 -0.200 0.400
C7 C8 #8 C9 #9 C10 2 2 1 1 0 -125.072 -0.540 -0.494 0.274 -0.630
C7 C8 #8 C9 #9 O1 2 2 1 6 5 -6.507 -0.631 0.000 0.000 -0.650
C7 C8 #8 C9 #9 H8 2 2 1 5 0 109.338 -0.692 0.501 -0.410 -0.535
C8 C7 #7 C6 #6 N5 2 2 1 39 0 125.718 -0.636 0.000 0.000 -0.650
C8 C7 #7 C6 #6 O1 2 2 1 6 5 6.335 -0.632 0.000 0.000 -0.650
C8 C7 #7 C6 #6 H5 2 2 1 5 0 -111.188 -0.704 0.501 -0.410 -0.535
C8 C9 #9 C10 #10 O2 2 1 1 6 0 179.474 0.000 0.000 0.000 0.300
C8 C9 #9 C10 #10 H9 2 1 1 5 0 60.629 -0.073 0.321 -0.411 0.144
C8 C9 #9 C10 #10 H10 2 1 1 5 0 -60.745 -0.074 0.321 -0.411 0.144
C9 C8 #8 C7 #7 H6 1 2 2 5 0 -178.176 0.012 0.000 12.000 0.000
C9 C10 #10 O2 #17 H11 1 1 6 21 0 -48.679 0.173 0.000 0.270 0.237
C9 O1 #16 C6 #6 N5 1 6 1 39 0 -131.802 0.182 0.000 0.000 0.200
C9 O1 #16 C6 #6 H5 1 6 1 5 0 109.821 1.001 0.571 0.319 0.570
C10 C9 #9 C8 #8 H7 1 1 2 5 0 56.815 0.061 0.075 0.000 0.358
N1 C4 #4 C3 #3 N4 38 37 64 66 0 177.956 0.009 0.000 7.000 0.000
N1 C4 #4 N3 #13 H2 38 37 40 28 0 -21.920 0.557 0.000 4.000 0.000
N1 C4 #4 N3 #13 H3 38 37 40 28 0 -158.940 0.517 0.000 4.000 0.000
N2 C2 #2 C3 #3 N4 38 63 64 66 0 -178.778 0.003 0.000 7.000 0.000
N3 C4 #4 C3 #3 N4 40 37 64 66 0 -0.968 0.002 0.000 7.000 0.000
N4 C3 #3 C2 #2 N5 66 64 63 39 0 0.825 0.001 0.000 7.000 0.000
N5 C6 #6 C7 #7 H6 39 1 2 5 0 -55.954 0.000 0.000 0.000 0.000
O1 C6 #6 C7 #7 H6 6 1 2 5 0 -175.337 0.007 0.000 0.136 0.396
O1 C9 #9 C8 #8 H7 6 1 2 5 0 175.380 0.007 0.000 0.136 0.396
O1 C9 #9 C10 #10 O2 6 1 1 6 0 62.562 1.403 0.408 1.397 0.961
O1 C9 #9 C10 #10 H9 6 1 1 5 0 -56.284 0.236 -0.654 1.072 0.279
O1 C9 #9 C10 #10 H10 6 1 1 5 0 -177.657 0.003 -0.654 1.072 0.279
O2 C10 #10 C9 #9 H8 6 1 1 5 0 -54.533 0.200 -0.654 1.072 0.279
H5 C6 #6 C7 #7 H6 5 1 2 5 0 67.139 -0.549 -0.523 -0.228 0.208
H6 C7 #7 C8 #8 H7 5 2 2 5 0 -0.086 0.000 0.000 12.000 0.000
H7 C8 #8 C9 #9 H8 5 2 1 5 0 -68.776 -0.544 -0.523 -0.228 0.208
H8 C9 #9 C10 #10 H9 5 1 1 5 0 -173.379 -0.008 0.284 -1.386 0.314
H8 C9 #9 C10 #10 H10 5 1 1 5 0 65.248 -0.936 0.284 -1.386 0.314
H9 C10 #10 O2 #17 H11 5 1 6 21 0 72.629 0.172 0.596 -0.276 0.346
H10 C10 #10 O2 #17 H11 5 1 6 21 0 -170.360 0.018 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 2.2410
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.567 17.617 42.552 -24.935 4.796 3.154
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #3 C1 #1 2.666 6.140 8.638 -2.498 9.794 4.193 0.068
C5 #5 C1 #1 4.364 -0.064 0.040 -0.104 1.291 4.193 0.068
C5 #5 C4 #4 3.527 0.142 0.560 -0.418 1.042 4.193 0.068
C6 #6 C1 #1 4.343 -0.058 0.029 -0.088 23.940 4.075 0.067
C6 #6 C3 #3 3.595 0.014 0.315 -0.301 10.461 4.075 0.067
C7 #7 C2 #2 3.291 0.551 1.203 -0.652 -2.264 4.193 0.068
C7 #7 C3 #3 4.369 -0.064 0.040 -0.104 -4.921 4.193 0.068
C7 #7 C5 #5 3.379 0.354 0.904 -0.550 -0.764 4.193 0.068
C8 #8 C2 #2 4.476 -0.059 0.029 -0.088 -2.229 4.193 0.068
C8 #8 C5 #5 4.035 -0.064 0.111 -0.174 -0.855 4.193 0.068
C9 #9 C5 #5 3.868 -0.058 0.128 -0.187 1.294 4.075 0.067
C10 #10 C5 #5 4.158 -0.065 0.051 -0.117 0.806 4.075 0.067
C10 #10 C6 #6 3.523 -0.009 0.271 -0.280 13.150 3.938 0.068
C10 #10 C7 #7 3.479 0.090 0.462 -0.372 -5.695 4.075 0.067
N1 #11 C2 #2 2.672 3.692 5.439 -1.747 -5.979 3.995 0.065
N1 #11 C5 #5 4.444 -0.049 0.016 -0.065 -1.672 3.995 0.065
N2 #12 C4 #4 2.836 1.984 3.181 -1.197 -20.063 3.995 0.065
N2 #12 C5 #5 3.519 0.016 0.315 -0.299 -1.444 3.995 0.065
N2 #12 C6 #6 3.024 0.538 1.190 -0.652 -30.955 3.843 0.069
N2 #12 C7 #7 3.607 -0.021 0.234 -0.254 14.836 3.995 0.065
N3 #13 C1 #1 3.585 0.010 0.313 -0.303 -28.985 4.055 0.068
N3 #13 C2 #2 3.678 -0.027 0.230 -0.257 -6.338 4.055 0.068
N3 #13 C5 #5 4.332 -0.059 0.029 -0.088 -2.490 4.055 0.068
N3 #13 N2 #12 4.223 -0.054 0.019 -0.074 39.654 3.816 0.072
N4 #14 C1 #1 4.022 -0.062 0.051 -0.113 -21.666 3.955 0.063
N4 #14 C6 #6 3.630 -0.062 0.118 -0.180 -25.775 3.795 0.067
N4 #14 C7 #7 4.423 -0.046 0.015 -0.060 12.094 3.955 0.063
N4 #14 N1 #11 3.711 -0.071 0.065 -0.136 23.212 3.680 0.072
N4 #14 N2 #12 3.578 -0.070 0.103 -0.173 22.003 3.680 0.072
N4 #14 N3 #13 3.103 0.240 0.737 -0.496 40.192 3.767 0.070
N5 #15 C1 #1 3.545 0.055 0.408 -0.353 1.550 4.095 0.069
N5 #15 C4 #4 3.500 0.090 0.472 -0.383 1.369 4.095 0.069
N5 #15 C8 #8 3.407 0.189 0.644 -0.455 -0.988 4.095 0.069
N5 #15 C9 #9 3.463 0.033 0.368 -0.335 1.411 3.961 0.070
N5 #15 C10 #10 4.246 -0.060 0.028 -0.089 1.030 3.961 0.070
N5 #15 N1 #11 4.018 -0.067 0.043 -0.110 -2.409 3.869 0.071
O1 #16 C2 #2 3.652 -0.044 0.161 -0.204 -3.971 3.936 0.063
O1 #16 C3 #3 4.482 -0.042 0.011 -0.053 -9.323 3.936 0.063
O1 #16 C5 #5 2.831 1.634 2.689 -1.055 -1.767 3.936 0.063
O1 #16 N4 #14 4.113 -0.048 0.012 -0.061 25.250 3.590 0.074
O2 #17 C6 #6 4.235 -0.048 0.015 -0.063 -35.506 3.771 0.068
O2 #17 C8 #8 3.767 -0.058 0.109 -0.167 12.788 3.936 0.063
O2 #17 O1 #16 2.851 0.441 1.083 -0.642 32.691 3.558 0.076
H1 #18 C2 #2 3.206 0.045 0.192 -0.147 1.209 3.793 0.025
H1 #18 C3 #3 3.752 -0.025 0.028 -0.053 2.977 3.793 0.025
H1 #18 C4 #4 3.283 0.020 0.146 -0.126 4.596 3.793 0.025
H2 #19 C3 #3 3.278 -0.030 0.050 -0.080 6.801 3.403 0.031
H2 #19 N1 #11 2.460 -0.017 0.027 -0.044 -24.609 2.540 0.018
H3 #20 C3 #3 2.600 0.380 0.739 -0.358 8.542 3.403 0.031
H4 #21 C2 #2 3.242 0.032 0.169 -0.137 1.196 3.793 0.025
H4 #21 C3 #3 3.191 0.051 0.202 -0.151 2.618 3.793 0.025
H4 #21 C6 #6 2.850 0.198 0.454 -0.255 8.681 3.599 0.028
H4 #21 C7 #7 3.591 -0.021 0.049 -0.070 -3.943 3.793 0.025
H4 #21 C8 #8 3.884 -0.024 0.018 -0.042 -3.649 3.793 0.025
H4 #21 C9 #9 3.460 -0.026 0.046 -0.073 5.935 3.599 0.028
H4 #21 C10 #10 3.391 -0.023 0.060 -0.083 4.054 3.599 0.028
H4 #21 O1 #16 2.611 0.285 0.624 -0.339 -10.484 3.325 0.035
H5 #22 C2 #2 2.683 0.775 1.235 -0.460 0.000 3.793 0.025
H5 #22 C3 #3 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025
H5 #22 C5 #5 3.313 0.012 0.131 -0.119 0.000 3.793 0.025
H5 #22 C8 #8 3.014 0.163 0.382 -0.218 0.000 3.793 0.025
H5 #22 C9 #9 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H5 #22 N2 #12 2.783 0.163 0.421 -0.257 0.000 3.450 0.032
H6 #23 C2 #2 3.316 0.011 0.129 -0.118 1.560 3.793 0.025
H6 #23 C5 #5 3.877 -0.024 0.019 -0.043 0.463 3.793 0.025
H6 #23 C9 #9 3.356 -0.021 0.068 -0.089 4.587 3.599 0.028
H6 #23 N2 #12 3.365 -0.031 0.044 -0.075 -8.270 3.450 0.032
H6 #23 N5 #15 2.880 0.198 0.454 -0.256 0.607 3.633 0.028
H6 #23 O1 #16 3.369 -0.035 0.030 -0.065 -6.118 3.325 0.035
H6 #23 H5 #22 2.720 -0.012 0.065 -0.077 0.000 2.970 0.022
H7 #24 C6 #6 3.362 -0.021 0.066 -0.088 7.378 3.599 0.028
H7 #24 C10 #10 2.967 0.094 0.290 -0.197 3.467 3.599 0.028
H7 #24 O1 #16 3.377 -0.035 0.029 -0.064 -6.105 3.325 0.035
H7 #24 H6 #23 2.593 0.011 0.115 -0.104 2.120 2.970 0.022
H8 #25 C6 #6 2.976 0.088 0.281 -0.193 0.000 3.599 0.028
H8 #25 C7 #7 2.984 0.192 0.425 -0.233 0.000 3.793 0.025
H8 #25 O2 #17 2.652 0.220 0.526 -0.306 0.000 3.325 0.035
H8 #25 H7 #24 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022
H9 #26 C5 #5 3.539 -0.018 0.059 -0.077 0.000 3.793 0.025
H9 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028
H9 #26 C7 #7 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025
H9 #26 C8 #8 2.821 0.427 0.762 -0.334 0.000 3.793 0.025
H9 #26 N5 #15 3.907 -0.024 0.011 -0.035 0.000 3.633 0.028
H9 #26 O1 #16 2.658 0.212 0.514 -0.302 0.000 3.325 0.035
H9 #26 H4 #21 2.679 -0.006 0.078 -0.085 0.000 2.970 0.022
H9 #26 H8 #25 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H10 #27 C7 #7 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025
H10 #27 C8 #8 2.819 0.430 0.765 -0.335 0.000 3.793 0.025
H10 #27 O1 #16 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035
H10 #27 H7 #24 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022
H10 #27 H8 #25 2.560 0.021 0.134 -0.113 0.000 2.970 0.022
H11 #28 C9 #9 2.475 0.467 0.874 -0.407 16.501 3.276 0.033
H11 #28 O1 #16 2.367 -0.018 0.032 -0.050 -30.774 2.469 0.019
H11 #28 H8 #25 2.742 -0.021 0.027 -0.048 0.000 2.792 0.021
H11 #28 H9 #26 2.343 0.047 0.179 -0.132 0.000 2.792 0.021
H11 #28 H10 #27 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET 981051410
New Structure Name/Conformational Index: DICKIJ
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 3 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
SUBRING 3 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI C2 #2 C5A C3 #3 C5B C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C5B
C13 #13 C5A C14 #14 CR N15 #15 NIM+ C16 #16 CIM+
N17 #17 NIM+ C18 #18 C5 C19 #19 C5 H2 #20 HC
H3 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC
H8 #25 HC H9 #26 HC H141 #27 HC H142 #28 HC
H16 #29 HC H17 #30 HIM+ H18 #31 HC H19 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 C2 #2 63 C3 #3 64 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 64
C13 #13 63 C14 #14 1 N15 #15 81 C16 #16 80
N17 #17 81 C18 #18 78 C19 #19 78 H2 #20 5
H3 #21 5 H5 #22 5 H6 #23 5 H7 #24 5
H8 #25 5 H9 #26 5 H141 #27 5 H142 #28 5
H16 #29 5 H17 #30 36 H18 #31 5 H19 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 N15 #15 0.500 C16 #16 0.000
N17 #17 0.500 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000
H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000
H8 #25 0.000 H9 #26 0.000 H141 #27 0.000 H142 #28 0.000
H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.080 C2 #2 -0.110 C3 #3 -0.150 C4 #4 -0.143
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.040 C14 #14 0.657 N15 #15 -0.764 C16 #16 0.650
N17 #17 -0.700 C18 #18 0.200 C19 #19 0.200 H2 #20 0.150
H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150
H8 #25 0.150 H9 #26 0.150 H141 #27 0.000 H142 #28 0.000
H16 #29 0.150 H17 #30 0.450 H18 #31 0.150 H19 #32 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 69.01572
Bond Stretching 6.31505
Angle Bending 10.03787
Out-of-Plane Bending 0.00645
Stretch-Bend -2.34604
Bond Torsion
Rotatable Bonds 0.34785
Ring Bonds 0.05772
Total Torsion 0.40557
Nonbonded
vdW Repulsion 66.24442
vdW Attraction -35.43157
Net vdW 30.81285
Electrostatic 23.78397
RMS gradient = 3.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 44 63 0 1.696 1.717 -0.021 0.121 3.589
S1 #1 C13 #13 44 63 0 1.735 1.717 0.018 0.085 3.589
C2 #2 C3 #3 63 64 0 1.373 1.377 -0.004 0.010 7.118
C2 #2 H2 #20 63 5 0 1.083 1.080 0.003 0.003 5.531
C3 #3 C12 #12 64 64 0 1.443 1.418 0.025 0.190 4.313
C3 #3 H3 #21 64 5 0 1.083 1.080 0.003 0.003 5.506
C4 #4 C5 #5 37 37 0 1.412 1.374 0.038 0.539 5.573
C4 #4 C12 #12 37 64 0 1.426 1.379 0.047 0.896 6.161
C4 #4 C14 #14 37 1 0 1.511 1.486 0.025 0.213 4.957
C5 #5 C11 #11 37 37 0 1.394 1.374 0.020 0.150 5.573
C5 #5 H5 #22 37 5 0 1.091 1.084 0.007 0.016 5.306
C6 #6 C7 #7 37 37 0 1.396 1.374 0.022 0.184 5.573
C6 #6 C11 #11 37 37 0 1.404 1.374 0.030 0.350 5.573
C6 #6 H6 #23 37 5 0 1.088 1.084 0.004 0.007 5.306
C7 #7 C8 #8 37 37 0 1.391 1.374 0.017 0.112 5.573
C7 #7 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306
C8 #8 C9 #9 37 37 0 1.395 1.374 0.021 0.171 5.573
C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #9 C10 #10 37 37 0 1.413 1.374 0.039 0.577 5.573
C9 #9 H9 #26 37 5 0 1.088 1.084 0.004 0.005 5.306
C10 #10 C11 #11 37 37 0 1.411 1.374 0.037 0.513 5.573
C10 #10 C13 #13 37 63 0 1.432 1.372 0.060 1.407 6.095
C12 #12 C13 #13 64 63 0 1.404 1.377 0.027 0.356 7.118
C14 #14 N15 #15 1 81 0 1.469 1.441 0.028 0.234 4.512
C14 #14 H141 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C14 #14 H142 #28 1 5 0 1.096 1.093 0.003 0.003 4.766
N15 #15 C16 #16 81 80 0 1.344 1.335 0.009 0.047 8.237
N15 #15 C19 #19 81 78 0 1.390 1.381 0.009 0.027 5.046
C16 #16 N17 #17 80 81 0 1.336 1.335 0.001 0.001 8.237
C16 #16 H16 #29 80 5 0 1.085 1.076 0.009 0.029 5.633
N17 #17 C18 #18 81 78 0 1.374 1.381 -0.007 0.019 5.046
N17 #17 H17 #30 81 36 0 1.018 1.016 0.002 0.002 6.980
C18 #18 C19 #19 78 78 0 1.366 1.374 -0.008 0.023 5.573
C18 #18 H18 #31 78 5 0 1.076 1.080 -0.004 0.007 5.506
C19 #19 H19 #32 78 5 0 1.077 1.080 -0.003 0.004 5.506
TOTAL BOND STRAIN ENERGY = 6.3150
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C13 63 44 63 0 93.130 88.495 4.635 0.894 1.962
S1 C2 #2 C3 44 63 64 0 111.838 108.480 3.358 0.206 0.853
S1 C2 #2 H2 44 63 5 0 120.232 126.141 -5.909 0.313 0.393
C3 C2 #2 H2 64 63 5 0 127.929 131.721 -3.792 0.187 0.577
C2 C3 #3 C12 63 64 64 0 113.403 108.239 5.164 0.488 0.866
C2 C3 #3 H3 63 64 5 0 121.364 126.170 -4.806 0.262 0.501
C12 C3 #3 H3 64 64 5 0 125.227 127.405 -2.178 0.058 0.546
C5 C4 #4 C12 37 37 64 0 118.996 112.567 6.429 0.366 0.423
C5 C4 #4 C14 37 37 1 0 117.895 120.419 -2.524 0.114 0.803
C12 C4 #4 C14 64 37 1 0 123.088 124.073 -0.985 0.018 0.821
C4 C5 #5 C11 37 37 37 0 122.124 119.977 2.147 0.067 0.669
C4 C5 #5 H5 37 37 5 0 119.060 120.571 -1.511 0.028 0.563
C11 C5 #5 H5 37 37 5 0 118.815 120.571 -1.756 0.039 0.563
C7 C6 #6 C11 37 37 37 0 120.844 119.977 0.867 0.011 0.669
C7 C6 #6 H6 37 37 5 0 118.321 120.571 -2.250 0.063 0.563
C11 C6 #6 H6 37 37 5 0 120.835 120.571 0.264 0.001 0.563
C6 C7 #7 C8 37 37 37 0 120.075 119.977 0.098 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.089 120.571 -0.482 0.003 0.563
C8 C7 #7 H7 37 37 5 0 119.835 120.571 -0.736 0.007 0.563
C7 C8 #8 C9 37 37 37 0 119.997 119.977 0.020 0.000 0.669
C7 C8 #8 H8 37 37 5 0 120.056 120.571 -0.515 0.003 0.563
C9 C8 #8 H8 37 37 5 0 119.947 120.571 -0.624 0.005 0.563
C8 C9 #9 C10 37 37 37 0 120.586 119.977 0.609 0.005 0.669
C8 C9 #9 H9 37 37 5 0 118.092 120.571 -2.479 0.077 0.563
C10 C9 #9 H9 37 37 5 0 121.321 120.571 0.750 0.007 0.563
C9 C10 #10 C11 37 37 37 0 119.250 119.977 -0.727 0.008 0.669
C9 C10 #10 C13 37 37 63 0 122.185 111.243 10.942 1.159 0.478
C11 C10 #10 C13 37 37 63 0 118.565 111.243 7.322 0.533 0.478
C5 C11 #11 C6 37 37 37 0 120.997 119.977 1.020 0.015 0.669
C5 C11 #11 C10 37 37 37 0 119.755 119.977 -0.222 0.001 0.669
C6 C11 #11 C10 37 37 37 0 119.248 119.977 -0.729 0.008 0.669
C3 C12 #12 C4 64 64 37 0 130.177 136.087 -5.910 0.681 0.854
C3 C12 #12 C13 64 64 63 0 110.981 108.239 2.742 0.140 0.866
C4 C12 #12 C13 37 64 63 0 118.842 117.966 0.876 0.015 0.906
S1 C13 #13 C10 44 63 37 0 127.639 133.930 -6.291 0.692 0.764
S1 C13 #13 C12 44 63 64 0 110.646 108.480 2.166 0.086 0.853
C10 C13 #13 C12 37 63 64 0 121.715 122.881 -1.166 0.020 0.679
C4 C14 #14 N15 37 1 81 0 108.997 107.040 1.957 0.097 1.176
C4 C14 #14 H141 37 1 5 0 112.520 109.491 3.029 0.123 0.627
C4 C14 #14 H142 37 1 5 0 110.026 109.491 0.535 0.004 0.627
N15 C14 #14 H141 81 1 5 0 107.744 107.870 -0.126 0.000 0.721
N15 C14 #14 H142 81 1 5 0 109.778 107.870 1.908 0.057 0.721
H141 C14 #14 H142 5 1 5 0 107.725 108.836 -1.111 0.014 0.516
C14 N15 #15 C16 1 81 80 0 124.787 126.324 -1.537 0.047 0.895
C14 N15 #15 C19 1 81 78 0 125.948 126.535 -0.587 0.007 0.879
C16 N15 #15 C19 80 81 78 0 109.261 110.556 -1.295 0.036 0.957
N15 C16 #16 N17 81 80 81 0 106.953 108.609 -1.656 0.073 1.205
N15 C16 #16 H16 81 80 5 0 127.048 125.682 1.366 0.026 0.651
N17 C16 #16 H16 81 80 5 0 126.000 125.682 0.318 0.001 0.651
C16 N17 #17 C18 80 81 78 0 110.672 110.556 0.116 0.000 0.957
C16 N17 #17 H17 80 81 36 0 123.854 124.787 -0.933 0.011 0.575
C18 N17 #17 H17 78 81 36 0 125.471 124.658 0.813 0.008 0.578
N17 C18 #18 C19 81 78 78 0 106.273 105.130 1.143 0.037 1.302
N17 C18 #18 H18 81 78 5 0 119.064 109.881 9.183 0.938 0.542
C19 C18 #18 H18 78 78 5 0 134.663 128.000 6.663 0.507 0.546
N15 C19 #19 C18 81 78 78 0 106.840 105.130 1.710 0.082 1.302
N15 C19 #19 H19 81 78 5 0 119.431 109.881 9.550 1.011 0.542
C18 C19 #19 H19 78 78 5 0 133.729 128.000 5.729 0.377 0.546
TOTAL ANGLE STRAIN ENERGY = 10.0379
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C13 63 44 63 0 93.130 4.635 -0.021 -0.146 0.591
C13 S1 #1 C2 63 44 63 0 93.130 4.635 0.018 0.127 0.591
S1 C2 #2 C3 44 63 64 0 111.838 3.358 -0.021 -0.104 0.581
C3 C2 #2 S1 64 63 44 0 111.838 3.358 -0.004 -0.016 0.426
S1 C2 #2 H2 44 63 5 0 120.232 -5.909 -0.021 0.140 0.446
H2 C2 #2 S1 5 63 44 0 120.232 -5.909 0.003 0.001 -0.015
C3 C2 #2 H2 64 63 5 0 127.929 -3.792 -0.004 0.015 0.370
H2 C2 #2 C3 5 63 64 0 127.929 -3.792 0.003 -0.001 0.055
C2 C3 #3 C12 63 64 64 0 113.403 5.164 -0.004 -0.012 0.206
C12 C3 #3 C2 64 64 63 0 113.403 5.164 0.025 0.010 0.030
C2 C3 #3 H3 63 64 5 0 121.364 -4.806 -0.004 0.018 0.345
H3 C3 #3 C2 5 64 63 0 121.364 -4.806 0.003 -0.003 0.086
C12 C3 #3 H3 64 64 5 0 125.227 -2.178 0.025 -0.051 0.369
H3 C3 #3 C12 5 64 64 0 125.227 -2.178 0.003 -0.001 0.085
C5 C4 #4 C12 37 37 64 0 118.996 6.429 0.038 -0.141 -0.229
C12 C4 #4 C5 64 37 37 0 118.996 6.429 0.047 -0.174 -0.229
C5 C4 #4 C14 37 37 1 0 117.895 -2.524 0.038 -0.075 0.311
C14 C4 #4 C5 1 37 37 0 117.895 -2.524 0.025 -0.077 0.485
C12 C4 #4 C14 64 37 1 0 123.088 -0.985 0.047 -0.035 0.300
C14 C4 #4 C12 1 37 64 0 123.088 -0.985 0.025 -0.019 0.300
C4 C5 #5 C11 37 37 37 0 122.124 2.147 0.038 -0.084 -0.411
C11 C5 #5 C4 37 37 37 0 122.124 2.147 0.020 -0.044 -0.411
C4 C5 #5 H5 37 37 5 0 119.060 -1.511 0.038 -0.036 0.250
H5 C5 #5 C4 5 37 37 0 119.060 -1.511 0.007 -0.007 0.279
C11 C5 #5 H5 37 37 5 0 118.815 -1.756 0.020 -0.022 0.250
H5 C5 #5 C11 5 37 37 0 118.815 -1.756 0.007 -0.008 0.279
C7 C6 #6 C11 37 37 37 0 120.844 0.867 0.022 -0.020 -0.411
C11 C6 #6 C7 37 37 37 0 120.844 0.867 0.030 -0.027 -0.411
C7 C6 #6 H6 37 37 5 0 118.321 -2.250 0.022 -0.031 0.250
H6 C6 #6 C7 5 37 37 0 118.321 -2.250 0.004 -0.007 0.279
C11 C6 #6 H6 37 37 5 0 120.835 0.264 0.030 0.005 0.250
H6 C6 #6 C11 5 37 37 0 120.835 0.264 0.004 0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.075 0.098 0.022 -0.002 -0.411
C8 C7 #7 C6 37 37 37 0 120.075 0.098 0.017 -0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.089 -0.482 0.022 -0.007 0.250
H7 C7 #7 C6 5 37 37 0 120.089 -0.482 0.004 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 119.835 -0.736 0.017 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 119.835 -0.736 0.004 -0.002 0.279
C7 C8 #8 C9 37 37 37 0 119.997 0.020 0.017 0.000 -0.411
C9 C8 #8 C7 37 37 37 0 119.997 0.020 0.021 0.000 -0.411
C7 C8 #8 H8 37 37 5 0 120.056 -0.515 0.017 -0.005 0.250
H8 C8 #8 C7 5 37 37 0 120.056 -0.515 0.004 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.947 -0.624 0.021 -0.008 0.250
H8 C8 #8 C9 5 37 37 0 119.947 -0.624 0.004 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 120.586 0.609 0.021 -0.013 -0.411
C10 C9 #9 C8 37 37 37 0 120.586 0.609 0.039 -0.025 -0.411
C8 C9 #9 H9 37 37 5 0 118.092 -2.479 0.021 -0.033 0.250
H9 C9 #9 C8 5 37 37 0 118.092 -2.479 0.004 -0.006 0.279
C10 C9 #9 H9 37 37 5 0 121.321 0.750 0.039 0.019 0.250
H9 C9 #9 C10 5 37 37 0 121.321 0.750 0.004 0.002 0.279
C9 C10 #10 C11 37 37 37 0 119.250 -0.727 0.039 0.030 -0.411
C11 C10 #10 C9 37 37 37 0 119.250 -0.727 0.037 0.028 -0.411
C9 C10 #10 C13 37 37 63 0 122.185 10.942 0.039 -0.188 -0.173
C13 C10 #10 C9 63 37 37 0 122.185 10.942 0.060 -0.355 -0.215
C11 C10 #10 C13 37 37 63 0 118.565 7.322 0.037 -0.118 -0.173
C13 C10 #10 C11 63 37 37 0 118.565 7.322 0.060 -0.238 -0.215
C5 C11 #11 C6 37 37 37 0 120.997 1.020 0.020 -0.021 -0.411
C6 C11 #11 C5 37 37 37 0 120.997 1.020 0.030 -0.032 -0.411
C5 C11 #11 C10 37 37 37 0 119.755 -0.222 0.020 0.005 -0.411
C10 C11 #11 C5 37 37 37 0 119.755 -0.222 0.037 0.009 -0.411
C6 C11 #11 C10 37 37 37 0 119.248 -0.729 0.030 0.023 -0.411
C10 C11 #11 C6 37 37 37 0 119.248 -0.729 0.037 0.028 -0.411
C3 C12 #12 C4 64 64 37 0 130.177 -5.910 0.025 -0.142 0.377
C4 C12 #12 C3 37 64 64 0 130.177 -5.910 0.047 -0.194 0.277
C3 C12 #12 C13 64 64 63 0 110.981 2.742 0.025 0.005 0.030
C13 C12 #12 C3 63 64 64 0 110.981 2.742 0.027 0.038 0.206
C4 C12 #12 C13 37 64 63 0 118.842 0.876 0.047 0.006 0.059
C13 C12 #12 C4 63 64 37 0 118.842 0.876 0.027 0.018 0.299
S1 C13 #13 C10 44 63 37 0 127.639 -6.291 0.018 -0.146 0.500
C10 C13 #13 S1 37 63 44 0 127.639 -6.291 0.060 -0.285 0.300
S1 C13 #13 C12 44 63 64 0 110.646 2.166 0.018 0.058 0.581
C12 C13 #13 S1 64 63 44 0 110.646 2.166 0.027 0.063 0.426
C10 C13 #13 C12 37 63 64 0 121.715 -1.166 0.060 0.008 -0.045
C12 C13 #13 C10 64 63 37 0 121.715 -1.166 0.027 -0.039 0.497
C4 C14 #14 N15 37 1 81 0 108.997 1.957 0.025 0.037 0.300
N15 C14 #14 C4 81 1 37 0 108.997 1.957 0.028 0.041 0.300
C4 C14 #14 H141 37 1 5 0 112.520 3.029 0.025 0.055 0.287
H141 C14 #14 C4 5 1 37 0 112.520 3.029 0.001 0.000 0.074
C4 C14 #14 H142 37 1 5 0 110.026 0.535 0.025 0.010 0.287
H142 C14 #14 C4 5 1 37 0 110.026 0.535 0.003 0.000 0.074
N15 C14 #14 H141 81 1 5 0 107.744 -0.126 0.028 -0.003 0.300
H141 C14 #14 N15 5 1 81 0 107.744 -0.126 0.001 0.000 0.100
N15 C14 #14 H142 81 1 5 0 109.778 1.908 0.028 0.040 0.300
H142 C14 #14 N15 5 1 81 0 109.778 1.908 0.003 0.001 0.100
H141 C14 #14 H142 5 1 5 0 107.725 -1.111 0.001 0.000 0.115
H142 C14 #14 H141 5 1 5 0 107.725 -1.111 0.003 -0.001 0.115
C14 N15 #15 C16 1 81 80 0 124.787 -1.537 0.028 -0.032 0.300
C16 N15 #15 C14 80 81 1 0 124.787 -1.537 0.009 -0.010 0.300
C14 N15 #15 C19 1 81 78 0 125.948 -0.587 0.028 -0.012 0.300
C19 N15 #15 C14 78 81 1 0 125.948 -0.587 0.009 -0.004 0.300
C16 N15 #15 C19 80 81 78 0 109.261 -1.295 0.009 -0.012 0.419
C19 N15 #15 C16 78 81 80 0 109.261 -1.295 0.009 -0.010 0.366
N15 C16 #16 N17 81 80 81 0 106.953 -1.656 0.009 -0.027 0.732
N17 C16 #16 N15 81 80 81 0 106.953 -1.656 0.001 -0.005 0.732
N15 C16 #16 H16 81 80 5 0 127.048 1.366 0.009 0.021 0.691
H16 C16 #16 N15 5 80 81 0 127.048 1.366 0.009 -0.003 -0.101
N17 C16 #16 H16 81 80 5 0 126.000 0.318 0.001 0.001 0.691
H16 C16 #16 N17 5 80 81 0 126.000 0.318 0.009 -0.001 -0.101
C16 N17 #17 C18 80 81 78 0 110.672 0.116 0.001 0.000 0.419
C18 N17 #17 C16 78 81 80 0 110.672 0.116 -0.007 -0.001 0.366
C16 N17 #17 H17 80 81 36 0 123.854 -0.933 0.001 -0.001 0.422
H17 N17 #17 C16 36 81 80 0 123.854 -0.933 0.002 0.000 0.018
C18 N17 #17 H17 78 81 36 0 125.471 0.813 -0.007 -0.005 0.368
H17 N17 #17 C18 36 81 78 0 125.471 0.813 0.002 0.000 0.021
N17 C18 #18 C19 81 78 78 0 106.273 1.143 -0.007 -0.007 0.314
C19 C18 #18 N17 78 78 81 0 106.273 1.143 -0.008 0.009 -0.398
N17 C18 #18 H18 81 78 5 0 119.064 9.183 -0.007 -0.042 0.250
H18 C18 #18 N17 5 78 81 0 119.064 9.183 -0.004 -0.008 0.083
C19 C18 #18 H18 78 78 5 0 134.663 6.663 -0.008 -0.032 0.250
H18 C18 #18 C19 5 78 78 0 134.663 6.663 -0.004 -0.019 0.279
N15 C19 #19 C18 81 78 78 0 106.840 1.710 0.009 0.012 0.314
C18 C19 #19 N15 78 78 81 0 106.840 1.710 -0.008 0.013 -0.398
N15 C19 #19 H19 81 78 5 0 119.431 9.550 0.009 0.053 0.250
H19 C19 #19 N15 5 78 81 0 119.431 9.550 -0.003 -0.006 0.083
C18 C19 #19 H19 78 78 5 0 133.729 5.729 -0.008 -0.027 0.250
H19 C19 #19 C18 5 78 78 0 133.729 5.729 -0.003 -0.012 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = -2.3460
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C2 C3 H2 #20 44 63 64 5 0.279 0.000 0.014
S1 C2 H2 C3 #3 44 63 5 64 -0.299 0.000 0.014
C3 C2 H2 S1 #1 64 63 5 44 0.328 0.000 0.014
C2 C3 C12 H3 #21 63 64 64 5 0.697 0.000 0.006
C2 C3 H3 C12 #12 63 64 5 64 -0.749 0.000 0.006
C12 C3 H3 C2 #2 64 64 5 63 0.783 0.000 0.006
C5 C4 C12 C14 #14 37 37 64 1 1.414 0.002 0.035
C5 C4 C14 C12 #12 37 37 1 64 -1.399 0.002 0.035
C12 C4 C14 C5 #5 64 37 1 37 1.476 0.002 0.035
C4 C5 C11 H5 #22 37 37 37 5 -0.104 0.000 0.015
C4 C5 H5 C11 #11 37 37 5 37 0.101 0.000 0.015
C11 C5 H5 C4 #4 37 37 5 37 -0.101 0.000 0.015
C7 C6 C11 H6 #23 37 37 37 5 -0.258 0.000 0.015
C7 C6 H6 C11 #11 37 37 5 37 0.251 0.000 0.015
C11 C6 H6 C7 #7 37 37 5 37 -0.258 0.000 0.015
C6 C7 C8 H7 #24 37 37 37 5 0.234 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 -0.234 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.234 0.000 0.015
C7 C8 C9 H8 #25 37 37 37 5 0.259 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 -0.259 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 0.259 0.000 0.015
C8 C9 C10 H9 #26 37 37 37 5 0.257 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 -0.250 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.259 0.000 0.015
C9 C10 C11 C13 #13 37 37 37 63 0.062 0.000 0.035
C9 C10 C13 C11 #11 37 37 63 37 -0.064 0.000 0.035
C11 C10 C13 C9 #9 37 37 63 37 0.062 0.000 0.035
C5 C11 C6 C10 #10 37 37 37 37 0.103 0.000 0.035
C5 C11 C10 C6 #6 37 37 37 37 -0.101 0.000 0.035
C6 C11 C10 C5 #5 37 37 37 37 0.101 0.000 0.035
C3 C12 C4 C13 #13 64 64 37 63 0.232 0.000 -0.011
C3 C12 C13 C4 #4 64 64 63 37 -0.189 0.000 -0.011
C4 C12 C13 C3 #3 37 64 63 64 0.202 0.000 -0.011
S1 C13 C10 C12 #12 44 63 37 64 -0.207 0.000 0.050
S1 C13 C12 C10 #10 44 63 64 37 0.175 0.000 0.050
C10 C13 C12 S1 #1 37 63 64 44 -0.193 0.000 0.050
C14 N15 C16 C19 #19 1 81 80 78 -0.659 0.000 0.025
C14 N15 C19 C16 #16 1 81 78 80 0.669 0.000 0.025
C16 N15 C19 C14 #14 80 81 78 1 -0.573 0.000 0.025
N15 C16 N17 H16 #29 81 80 81 5 -0.116 0.000 0.057
N15 C16 H16 N17 #17 81 80 5 81 0.139 0.000 0.057
N17 C16 H16 N15 #15 81 80 5 81 -0.137 0.000 0.057
C16 N17 C18 H17 #30 80 81 78 36 -0.449 0.000 0.016
C16 N17 H17 C18 #18 80 81 36 78 0.505 0.000 0.016
C18 N17 H17 C16 #16 78 81 36 80 -0.515 0.000 0.016
N17 C18 C19 H18 #31 81 78 78 5 0.000 0.000 0.046
N17 C18 H18 C19 #19 81 78 5 78 -0.058 0.000 0.046
C19 C18 H18 N17 #17 78 78 5 81 0.072 0.000 0.046
N15 C19 C18 H19 #32 81 78 78 5 0.131 0.000 0.046
N15 C19 H19 C18 #18 81 78 5 78 -0.144 0.000 0.046
C18 C19 H19 N15 #15 78 78 5 81 0.173 0.000 0.046
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0065
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 C3 #3 C12 44 63 64 64 0 -0.226 0.000 0.000 7.000 0.000
S1 C2 #2 C3 #3 H3 44 63 64 5 0 -179.410 0.001 0.000 7.000 0.000
S1 C13 #13 C10 #10 C9 44 63 37 37 0 -0.294 0.000 0.000 7.000 0.000
S1 C13 #13 C10 #10 C11 44 63 37 37 0 179.778 0.000 0.000 7.000 0.000
S1 C13 #13 C12 #12 C3 44 63 64 64 0 0.451 0.000 0.000 7.000 0.000
S1 C13 #13 C12 #12 C4 44 63 64 37 0 -179.333 0.001 0.000 7.000 0.000
C2 S1 #1 C13 #13 C10 63 44 63 37 0 179.720 0.000 0.000 7.000 0.000
C2 S1 #1 C13 #13 C12 63 44 63 64 0 -0.501 0.001 0.000 7.000 0.000
C2 C3 #3 C12 #12 C4 63 64 64 37 0 179.599 0.000 0.000 7.000 0.000
C2 C3 #3 C12 #12 C13 63 64 64 63 0 -0.153 0.000 0.000 7.000 0.000
C3 C2 #2 S1 #1 C13 64 63 44 63 0 0.417 0.000 0.000 7.000 0.000
C3 C12 #12 C4 #4 C5 64 64 37 37 0 179.588 0.000 0.000 7.000 0.000
C3 C12 #12 C4 #4 C14 64 64 37 1 0 -2.100 0.009 0.000 7.000 0.000
C3 C12 #12 C13 #13 C10 64 64 63 37 0 -179.755 0.000 0.000 7.000 0.000
C4 C5 #5 C11 #11 C6 37 37 37 37 0 179.941 0.000 0.000 7.000 0.000
C4 C5 #5 C11 #11 C10 37 37 37 37 0 0.059 0.000 0.000 7.000 0.000
C4 C12 #12 C3 #3 H3 37 64 64 5 0 -1.254 0.003 0.000 7.000 0.000
C4 C12 #12 C13 #13 C10 37 64 63 37 0 0.461 0.000 0.000 7.000 0.000
C4 C14 #14 N15 #15 C16 37 1 81 80 0 49.880 0.000 0.000 0.000 0.000
C4 C14 #14 N15 #15 C19 37 1 81 78 0 -130.935 0.000 0.000 0.000 0.000
C5 C4 #4 C12 #12 C13 37 37 64 63 0 -0.677 0.001 0.000 7.000 0.000
C5 C4 #4 C14 #14 N15 37 37 1 81 0 69.903 0.013 0.000 0.000 0.200
C5 C4 #4 C14 #14 H141 37 37 1 5 0 -170.646 0.012 0.000 -0.420 0.391
C5 C4 #4 C14 #14 H142 37 37 1 5 0 -50.519 -0.227 0.000 -0.420 0.391
C5 C11 #11 C6 #6 C7 37 37 37 37 0 -179.793 0.000 0.000 7.000 0.000
C5 C11 #11 C6 #6 H6 37 37 37 5 0 0.507 0.001 0.000 7.000 0.000
C5 C11 #11 C10 #10 C9 37 37 37 37 0 179.785 0.000 0.000 7.000 0.000
C5 C11 #11 C10 #10 C13 37 37 37 63 0 -0.286 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.751 0.000 0.000 7.000 0.000
C6 C11 #11 C5 #5 H5 37 37 37 5 0 0.060 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 -0.099 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C13 37 37 37 63 0 179.831 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 C10 37 37 37 37 0 0.090 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.670 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 -0.015 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.692 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.036 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C13 37 37 37 63 0 -179.891 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 179.680 0.000 0.000 7.000 0.000
C9 C10 #10 C13 #13 C12 37 37 63 64 0 179.949 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000
C10 C11 #11 C5 #5 H5 37 37 37 5 0 -179.822 0.000 0.000 7.000 0.000
C10 C11 #11 C6 #6 H6 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000
C11 C5 #5 C4 #4 C12 37 37 37 64 0 0.429 0.000 0.000 7.000 0.000
C11 C5 #5 C4 #4 C14 37 37 37 1 0 -177.971 0.009 0.000 7.000 0.000
C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.745 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000
C11 C10 #10 C13 #13 C12 37 37 63 64 0 0.022 0.000 0.000 7.000 0.000
C12 C3 #3 C2 #2 H2 64 64 63 5 0 179.420 0.001 0.000 7.000 0.000
C12 C4 #4 C5 #5 H5 64 37 37 5 0 -179.690 0.000 0.000 7.000 0.000
C12 C4 #4 C14 #14 N15 64 37 1 81 0 -108.426 0.182 0.000 0.000 0.200
C12 C4 #4 C14 #14 H141 64 37 1 5 0 11.025 0.184 0.000 0.000 0.200
C12 C4 #4 C14 #14 H142 64 37 1 5 0 131.151 0.183 0.000 0.000 0.200
C13 S1 #1 C2 #2 H2 63 44 63 5 0 -179.260 0.001 0.000 7.000 0.000
C13 C10 #10 C9 #9 H9 63 37 37 5 0 -0.191 0.000 0.000 7.000 0.000
C13 C12 #12 C3 #3 H3 63 64 64 5 0 178.994 0.002 0.000 7.000 0.000
C13 C12 #12 C4 #4 C14 63 64 37 1 0 177.636 0.012 0.000 7.000 0.000
C14 C4 #4 C5 #5 H5 1 37 37 5 0 1.910 0.008 0.000 7.000 0.000
C14 N15 #15 C16 #16 N17 1 81 80 81 0 179.613 0.000 0.000 4.000 0.000
C14 N15 #15 C16 #16 H16 1 81 80 5 0 -0.532 0.000 0.000 4.000 0.000
C14 N15 #15 C19 #19 C18 1 81 78 78 0 -179.695 0.000 0.000 4.000 0.000
C14 N15 #15 C19 #19 H19 1 81 78 5 0 0.456 0.000 0.000 4.000 0.000
N15 C16 #16 N17 #17 C18 81 80 81 78 0 -0.103 0.000 0.000 4.000 0.000
N15 C16 #16 N17 #17 H17 81 80 81 36 0 179.357 0.001 0.000 4.000 0.000
N15 C19 #19 C18 #18 N17 81 78 78 81 0 0.327 0.000 0.000 7.000 0.000
N15 C19 #19 C18 #18 H18 81 78 78 5 0 -179.747 0.000 0.000 7.000 0.000
C16 N15 #15 C14 #14 H141 80 81 1 5 0 -72.496 0.000 0.000 0.000 0.000
C16 N15 #15 C14 #14 H142 80 81 1 5 0 170.455 0.000 0.000 0.000 0.000
C16 N15 #15 C19 #19 C18 80 81 78 78 0 -0.403 0.000 0.000 4.000 0.000
C16 N15 #15 C19 #19 H19 80 81 78 5 0 179.747 0.000 0.000 4.000 0.000
C16 N17 #17 C18 #18 C19 80 81 78 78 0 -0.147 0.000 0.000 4.000 0.000
C16 N17 #17 C18 #18 H18 80 81 78 5 0 179.914 0.000 0.000 4.000 0.000
N17 C16 #16 N15 #15 C19 81 80 81 78 0 0.311 0.000 0.000 4.000 0.000
N17 C18 #18 C19 #19 H19 81 78 78 5 0 -179.854 0.000 0.000 7.000 0.000
C18 N17 #17 C16 #16 H16 78 81 80 5 0 -179.959 0.000 0.000 4.000 0.000
C19 N15 #15 C14 #14 H141 78 81 1 5 0 106.690 0.000 0.000 0.000 0.000
C19 N15 #15 C14 #14 H142 78 81 1 5 0 -10.360 0.000 0.000 0.000 0.000
C19 N15 #15 C16 #16 H16 78 81 80 5 0 -179.834 0.000 0.000 4.000 0.000
C19 C18 #18 N17 #17 H17 78 78 81 36 0 -179.596 0.000 0.000 4.000 0.000
H2 C2 #2 C3 #3 H3 5 63 64 5 0 0.236 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.032 0.000 0.000 7.000 0.000
H16 C16 #16 N17 #17 H17 5 80 81 36 0 -0.499 0.000 0.000 4.000 0.000
H17 N17 #17 C18 #18 H18 36 81 78 5 0 0.465 0.000 0.000 4.000 0.000
H18 C18 #18 C19 #19 H19 5 78 78 5 0 0.072 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.4056
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
54.945 30.813 66.244 -35.432 23.784 0.348
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 S1 #1 3.945 -0.081 0.377 -0.459 0.716 4.286 0.134
C4 #4 C2 #2 3.739 -0.004 0.282 -0.286 1.038 4.193 0.068
C5 #5 S1 #1 4.513 -0.122 0.069 -0.191 0.873 4.286 0.134
C5 #5 C2 #2 4.769 -0.046 0.013 -0.058 1.137 4.193 0.068
C5 #5 C3 #3 3.836 -0.036 0.206 -0.242 1.442 4.193 0.068
C6 #6 C4 #4 3.739 -0.004 0.282 -0.286 1.415 4.193 0.068
C7 #7 C5 #5 3.712 0.008 0.307 -0.300 1.489 4.193 0.068
C8 #8 S1 #1 4.644 -0.111 0.047 -0.158 0.849 4.286 0.134
C8 #8 C5 #5 4.207 -0.068 0.065 -0.133 1.755 4.193 0.068
C9 #9 S1 #1 3.250 1.798 3.404 -1.606 0.906 4.286 0.134
C9 #9 C2 #2 4.708 -0.048 0.015 -0.063 1.152 4.193 0.068
C9 #9 C3 #3 4.832 -0.043 0.011 -0.053 1.530 4.193 0.068
C9 #9 C4 #4 4.258 -0.067 0.056 -0.123 1.659 4.193 0.068
C9 #9 C5 #5 3.711 0.008 0.308 -0.300 1.490 4.193 0.068
C9 #9 C6 #6 2.788 4.055 5.935 -1.881 1.975 4.193 0.068
C10 #10 C2 #2 3.911 -0.051 0.163 -0.214 0.000 4.193 0.068
C10 #10 C3 #3 3.706 0.011 0.314 -0.303 0.000 4.193 0.068
C10 #10 C4 #4 2.845 3.320 4.974 -1.654 0.000 4.193 0.068
C10 #10 C7 #7 2.810 3.759 5.549 -1.790 0.000 4.193 0.068
C11 #11 S1 #1 4.106 -0.124 0.230 -0.354 0.000 4.286 0.134
C11 #11 C3 #3 4.275 -0.067 0.053 -0.120 0.000 4.193 0.068
C11 #11 C8 #8 2.813 3.717 5.494 -1.777 0.000 4.193 0.068
C12 #12 C6 #6 4.250 -0.067 0.057 -0.124 0.000 4.193 0.068
C12 #12 C9 #9 3.776 -0.018 0.250 -0.268 0.000 4.193 0.068
C12 #12 C11 #11 2.845 3.317 4.970 -1.653 0.000 4.193 0.068
C13 #13 C5 #5 2.788 4.054 5.935 -1.881 -0.527 4.193 0.068
C13 #13 C6 #6 3.729 0.000 0.291 -0.291 -0.395 4.193 0.068
C13 #13 C7 #7 4.242 -0.067 0.058 -0.126 -0.464 4.193 0.068
C13 #13 C8 #8 3.762 -0.013 0.262 -0.275 -0.392 4.193 0.068
C14 #14 C2 #2 4.531 -0.050 0.017 -0.066 -5.243 4.075 0.067
C14 #14 C3 #3 3.187 0.573 1.228 -0.655 -7.589 4.075 0.067
C14 #14 C10 #10 4.354 -0.058 0.028 -0.086 0.000 4.075 0.067
C14 #14 C11 #11 3.809 -0.051 0.156 -0.207 0.000 4.075 0.067
C14 #14 C13 #13 3.847 -0.056 0.137 -0.194 1.681 4.075 0.067
N15 #15 C3 #3 4.059 -0.063 0.049 -0.112 9.262 3.975 0.064
N15 #15 C5 #5 3.052 0.726 1.438 -0.712 9.200 3.975 0.064
N15 #15 C11 #11 4.321 -0.053 0.022 -0.074 0.000 3.975 0.064
N15 #15 C12 #12 3.473 0.031 0.340 -0.309 0.000 3.975 0.064
C16 #16 C3 #3 4.059 -0.066 0.065 -0.131 -7.880 4.055 0.066
C16 #16 C4 #4 2.944 1.545 2.593 -1.047 -7.760 4.055 0.066
C16 #16 C5 #5 3.563 0.021 0.327 -0.306 -8.961 4.055 0.066
C16 #16 C11 #11 4.569 -0.046 0.014 -0.060 0.000 4.055 0.066
C16 #16 C12 #12 3.605 0.001 0.285 -0.284 0.000 4.055 0.066
C16 #16 C13 #13 4.587 -0.046 0.013 -0.059 1.862 4.055 0.066
N17 #17 C4 #4 4.154 -0.060 0.036 -0.096 7.934 3.975 0.064
N17 #17 C5 #5 4.527 -0.043 0.012 -0.055 7.617 3.975 0.064
N17 #17 C14 #14 3.576 -0.053 0.156 -0.210 -31.615 3.819 0.068
C18 #18 C4 #4 4.509 -0.058 0.026 -0.084 -2.091 4.193 0.068
C18 #18 C5 #5 4.739 -0.047 0.014 -0.061 -2.080 4.193 0.068
C18 #18 C14 #14 3.639 -0.006 0.272 -0.278 8.877 4.075 0.067
C19 #19 C4 #4 3.622 0.059 0.411 -0.351 -1.946 4.193 0.068
C19 #19 C5 #5 3.921 -0.052 0.158 -0.210 -2.509 4.193 0.068
C19 #19 C12 #12 4.809 -0.044 0.011 -0.055 0.000 4.193 0.068
H2 #20 C12 #12 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025
H2 #20 C13 #13 3.546 -0.019 0.057 -0.076 0.416 3.793 0.025
H3 #21 S1 #1 3.582 -0.021 0.141 -0.163 -0.823 3.929 0.044
H3 #21 C4 #4 2.995 0.181 0.409 -0.227 -1.760 3.793 0.025
H3 #21 C13 #13 3.381 -0.001 0.103 -0.104 0.436 3.793 0.025
H3 #21 C14 #14 3.042 0.052 0.219 -0.168 10.592 3.599 0.028
H3 #21 H2 #20 2.603 0.008 0.110 -0.102 2.113 2.970 0.022
H5 #22 C6 #6 2.654 0.872 1.364 -0.493 -2.072 3.793 0.025
H5 #22 C7 #7 4.046 -0.022 0.011 -0.032 -1.824 3.793 0.025
H5 #22 C10 #10 3.408 -0.006 0.093 -0.099 0.000 3.793 0.025
H5 #22 C12 #12 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025
H5 #22 C13 #13 3.879 -0.024 0.018 -0.042 0.507 3.793 0.025
H5 #22 C14 #14 2.676 0.488 0.870 -0.382 9.009 3.599 0.028
H5 #22 N15 #15 2.975 0.017 0.177 -0.159 -12.582 3.409 0.033
H5 #22 C16 #16 3.695 -0.027 0.018 -0.045 8.645 3.563 0.029
H5 #22 C19 #19 3.462 -0.012 0.077 -0.089 2.837 3.793 0.025
H6 #23 C5 #5 2.693 0.744 1.194 -0.450 -2.043 3.793 0.025
H6 #23 C8 #8 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H6 #23 C9 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #23 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025
H6 #23 H5 #22 2.448 0.073 0.224 -0.152 2.991 2.970 0.022
H7 #24 C9 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #24 C10 #10 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025
H7 #24 C11 #11 3.419 -0.007 0.090 -0.097 0.000 3.793 0.025
H7 #24 H6 #23 2.458 0.067 0.215 -0.148 2.235 2.970 0.022
H8 #25 C6 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H8 #25 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025
H8 #25 C11 #11 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025
H8 #25 H7 #24 2.477 0.056 0.196 -0.140 2.218 2.970 0.022
H9 #26 S1 #1 2.872 0.959 1.635 -0.676 -1.364 3.929 0.044
H9 #26 C6 #6 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H9 #26 C7 #7 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025
H9 #26 C11 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H9 #26 C13 #13 2.756 0.568 0.956 -0.387 0.533 3.793 0.025
H9 #26 H8 #25 2.450 0.071 0.222 -0.151 2.241 2.970 0.022
H141 #27 C3 #3 2.792 0.486 0.842 -0.357 0.000 3.793 0.025
H141 #27 C5 #5 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025
H141 #27 C12 #12 2.723 0.655 1.074 -0.419 0.000 3.793 0.025
H141 #27 C16 #16 2.865 0.156 0.393 -0.237 0.000 3.563 0.029
H141 #27 C19 #19 3.143 0.074 0.241 -0.167 0.000 3.793 0.025
H141 #27 H3 #21 2.309 0.202 0.423 -0.220 0.000 2.970 0.022
H142 #28 C3 #3 4.024 -0.022 0.011 -0.033 0.000 3.793 0.025
H142 #28 C5 #5 2.733 0.627 1.036 -0.409 0.000 3.793 0.025
H142 #28 C12 #12 3.348 0.005 0.115 -0.111 0.000 3.793 0.025
H142 #28 C16 #16 3.364 -0.024 0.059 -0.084 0.000 3.563 0.029
H142 #28 C18 #18 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025
H142 #28 C19 #19 2.664 0.838 1.319 -0.481 0.000 3.793 0.025
H142 #28 H5 #22 2.582 0.014 0.121 -0.107 0.000 2.970 0.022
H16 #29 C3 #3 3.412 -0.006 0.092 -0.098 -2.158 3.793 0.025
H16 #29 C4 #4 2.891 0.308 0.594 -0.286 -2.431 3.793 0.025
H16 #29 C5 #5 3.651 -0.023 0.040 -0.063 -2.019 3.793 0.025
H16 #29 C12 #12 3.111 0.092 0.270 -0.178 0.000 3.793 0.025
H16 #29 C13 #13 3.973 -0.023 0.013 -0.036 0.495 3.793 0.025
H16 #29 C14 #14 2.856 0.192 0.444 -0.252 8.454 3.599 0.028
H16 #29 C18 #18 3.275 0.022 0.150 -0.128 2.247 3.793 0.025
H16 #29 C19 #19 3.282 0.020 0.146 -0.126 2.242 3.793 0.025
H16 #29 H141 #27 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022
H17 #30 N15 #15 3.132 -0.036 0.038 -0.074 -26.910 3.146 0.036
H17 #30 C19 #19 3.177 -0.024 0.075 -0.098 6.947 3.403 0.031
H17 #30 H16 #29 2.541 -0.010 0.069 -0.078 6.488 2.792 0.021
H18 #31 N15 #15 3.281 -0.031 0.053 -0.084 -8.567 3.409 0.033
H18 #31 C16 #16 3.226 -0.010 0.099 -0.110 7.412 3.563 0.029
H18 #31 H17 #30 2.490 -0.001 0.088 -0.089 6.620 2.792 0.021
H19 #32 C4 #4 3.976 -0.023 0.013 -0.036 -1.775 3.793 0.025
H19 #32 C14 #14 2.792 0.272 0.563 -0.291 8.642 3.599 0.028
H19 #32 C16 #16 3.233 -0.011 0.097 -0.109 7.397 3.563 0.029
H19 #32 N17 #17 3.260 -0.030 0.058 -0.088 -7.901 3.409 0.033
H19 #32 H142 #28 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H19 #32 H18 #31 2.867 -0.021 0.034 -0.054 1.921 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-PHENYL-FUROXAN 981051410
New Structure Name/Conformational Index: DICPUA
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
N1 #9 N5AX N2 #10 N5A O1 #11 OFUR O2 #12 OXN
H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
N1 #9 82 N2 #10 65 O1 #11 59 O2 #12 32
H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.136 C2 #2 0.139 C3 #3 0.054 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
N1 #9 0.953 N2 #10 -0.410 O1 #11 -0.117 O2 #12 -0.633
H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150
H7 #17 0.150 H8 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 39.00858
Bond Stretching 1.53601
Angle Bending 2.82795
Out-of-Plane Bending 0.00381
Stretch-Bend 0.20011
Bond Torsion
Rotatable Bonds 1.90660
Ring Bonds 0.01720
Total Torsion 1.92381
Nonbonded
vdW Repulsion 32.91745
vdW Attraction -16.11013
Net vdW 16.80732
Electrostatic 15.70957
RMS gradient = 3.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 64 64 0 1.412 1.418 -0.006 0.012 4.313
C1 #1 C3 #3 64 37 1 1.452 1.432 0.020 0.148 5.265
C1 #1 N1 #9 64 82 0 1.344 1.346 -0.002 0.001 6.794
C2 #2 N2 #10 64 65 0 1.332 1.335 -0.003 0.007 8.258
C2 #2 H2 #13 64 5 0 1.082 1.080 0.002 0.001 5.506
C3 #3 C4 #4 37 37 0 1.402 1.374 0.028 0.290 5.573
C3 #3 C8 #8 37 37 0 1.404 1.374 0.030 0.330 5.573
C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.219 5.573
C4 #4 H4 #14 37 5 0 1.089 1.084 0.005 0.008 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.130 5.573
C5 #5 H5 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.127 5.573
C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.214 5.573
C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #8 H8 #18 37 5 0 1.088 1.084 0.004 0.005 5.306
N1 #9 O1 #11 82 59 0 1.439 1.431 0.008 0.019 3.855
N1 #9 O2 #12 82 32 0 1.253 1.252 0.001 0.001 8.594
N2 #10 O1 #11 65 59 0 1.393 1.388 0.005 0.009 4.756
TOTAL BOND STRAIN ENERGY = 1.5360
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 130.433 128.673 1.760 0.052 0.772
C2 C1 #1 N1 64 64 82 0 105.561 108.553 -2.992 0.242 1.210
C3 C1 #1 N1 37 64 82 1 124.002 119.086 4.916 0.512 1.000
C1 C2 #2 N2 64 64 65 0 112.824 113.570 -0.746 0.011 0.916
C1 C2 #2 H2 64 64 5 0 128.848 127.405 1.443 0.025 0.546
N2 C2 #2 H2 65 64 5 0 118.327 118.412 -0.085 0.000 0.664
C1 C3 #3 C4 64 37 37 1 121.727 118.973 2.754 0.149 0.912
C1 C3 #3 C8 64 37 37 1 119.715 118.973 0.742 0.011 0.912
C4 C3 #3 C8 37 37 37 0 118.550 119.977 -1.427 0.030 0.669
C3 C4 #4 C5 37 37 37 0 120.642 119.977 0.665 0.006 0.669
C3 C4 #4 H4 37 37 5 0 121.474 120.571 0.903 0.010 0.563
C5 C4 #4 H4 37 37 5 0 117.884 120.571 -2.687 0.091 0.563
C4 C5 #5 C6 37 37 37 0 120.192 119.977 0.215 0.001 0.669
C4 C5 #5 H5 37 37 5 0 119.824 120.571 -0.747 0.007 0.563
C6 C5 #5 H5 37 37 5 0 119.984 120.571 -0.587 0.004 0.563
C5 C6 #6 C7 37 37 37 0 119.811 119.977 -0.166 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.047 120.571 -0.524 0.003 0.563
C7 C6 #6 H6 37 37 5 0 120.142 120.571 -0.429 0.002 0.563
C6 C7 #7 C8 37 37 37 0 120.091 119.977 0.114 0.000 0.669
C6 C7 #7 H7 37 37 5 0 119.886 120.571 -0.685 0.006 0.563
C8 C7 #7 H7 37 37 5 0 120.022 120.571 -0.549 0.004 0.563
C3 C8 #8 C7 37 37 37 0 120.713 119.977 0.736 0.008 0.669
C3 C8 #8 H8 37 37 5 0 121.198 120.571 0.627 0.005 0.563
C7 C8 #8 H8 37 37 5 0 118.084 120.571 -2.487 0.078 0.563
C1 N1 #9 O1 64 82 59 0 108.129 105.660 2.469 0.205 1.563
C1 N1 #9 O2 64 82 32 0 135.953 131.706 4.247 0.412 1.075
O1 N1 #9 O2 59 82 32 0 115.915 114.660 1.255 0.057 1.666
C2 N2 #10 O1 64 65 59 0 105.612 103.452 2.160 0.180 1.788
N1 O1 #11 N2 82 59 65 0 107.874 103.624 4.250 0.716 1.864
TOTAL ANGLE STRAIN ENERGY = 2.8279
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 130.433 1.760 -0.006 -0.008 0.300
C3 C1 #1 C2 37 64 64 1 130.433 1.760 0.020 0.027 0.300
C2 C1 #1 N1 64 64 82 0 105.561 -2.992 -0.006 0.014 0.300
N1 C1 #1 C2 82 64 64 0 105.561 -2.992 -0.002 0.004 0.300
C3 C1 #1 N1 37 64 82 1 124.002 4.916 0.020 0.075 0.300
N1 C1 #1 C3 82 64 37 1 124.002 4.916 -0.002 -0.006 0.300
C1 C2 #2 N2 64 64 65 0 112.824 -0.746 -0.006 0.001 0.079
N2 C2 #2 C1 65 64 64 0 112.824 -0.746 -0.003 0.003 0.403
C1 C2 #2 H2 64 64 5 0 128.848 1.443 -0.006 -0.008 0.369
H2 C2 #2 C1 5 64 64 0 128.848 1.443 0.002 0.001 0.085
N2 C2 #2 H2 65 64 5 0 118.327 -0.085 -0.003 0.000 0.436
H2 C2 #2 N2 5 64 65 0 118.327 -0.085 0.002 0.000 0.051
C1 C3 #3 C4 64 37 37 2 121.727 2.754 0.020 0.042 0.300
C4 C3 #3 C1 37 37 64 2 121.727 2.754 0.028 0.057 0.300
C1 C3 #3 C8 64 37 37 2 119.715 0.742 0.020 0.011 0.300
C8 C3 #3 C1 37 37 64 2 119.715 0.742 0.030 0.017 0.300
C4 C3 #3 C8 37 37 37 0 118.550 -1.427 0.028 0.041 -0.411
C8 C3 #3 C4 37 37 37 0 118.550 -1.427 0.030 0.044 -0.411
C3 C4 #4 C5 37 37 37 0 120.642 0.665 0.028 -0.019 -0.411
C5 C4 #4 C3 37 37 37 0 120.642 0.665 0.024 -0.016 -0.411
C3 C4 #4 H4 37 37 5 0 121.474 0.903 0.028 0.016 0.250
H4 C4 #4 C3 5 37 37 0 121.474 0.903 0.005 0.003 0.279
C5 C4 #4 H4 37 37 5 0 117.884 -2.687 0.024 -0.040 0.250
H4 C4 #4 C5 5 37 37 0 117.884 -2.687 0.005 -0.009 0.279
C4 C5 #5 C6 37 37 37 0 120.192 0.215 0.024 -0.005 -0.411
C6 C5 #5 C4 37 37 37 0 120.192 0.215 0.018 -0.004 -0.411
C4 C5 #5 H5 37 37 5 0 119.824 -0.747 0.024 -0.011 0.250
H5 C5 #5 C4 5 37 37 0 119.824 -0.747 0.004 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 119.984 -0.587 0.018 -0.007 0.250
H5 C5 #5 C6 5 37 37 0 119.984 -0.587 0.004 -0.001 0.279
C5 C6 #6 C7 37 37 37 0 119.811 -0.166 0.018 0.003 -0.411
C7 C6 #6 C5 37 37 37 0 119.811 -0.166 0.018 0.003 -0.411
C5 C6 #6 H6 37 37 5 0 120.047 -0.524 0.018 -0.006 0.250
H6 C6 #6 C5 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279
C7 C6 #6 H6 37 37 5 0 120.142 -0.429 0.018 -0.005 0.250
H6 C6 #6 C7 5 37 37 0 120.142 -0.429 0.003 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.091 0.114 0.018 -0.002 -0.411
C8 C7 #7 C6 37 37 37 0 120.091 0.114 0.024 -0.003 -0.411
C6 C7 #7 H7 37 37 5 0 119.886 -0.685 0.018 -0.008 0.250
H7 C7 #7 C6 5 37 37 0 119.886 -0.685 0.003 -0.002 0.279
C8 C7 #7 H7 37 37 5 0 120.022 -0.549 0.024 -0.008 0.250
H7 C7 #7 C8 5 37 37 0 120.022 -0.549 0.003 -0.001 0.279
C3 C8 #8 C7 37 37 37 0 120.713 0.736 0.030 -0.022 -0.411
C7 C8 #8 C3 37 37 37 0 120.713 0.736 0.024 -0.018 -0.411
C3 C8 #8 H8 37 37 5 0 121.198 0.627 0.030 0.012 0.250
H8 C8 #8 C3 5 37 37 0 121.198 0.627 0.004 0.002 0.279
C7 C8 #8 H8 37 37 5 0 118.084 -2.487 0.024 -0.037 0.250
H8 C8 #8 C7 5 37 37 0 118.084 -2.487 0.004 -0.007 0.279
C1 N1 #9 O1 64 82 59 0 108.129 2.469 -0.002 -0.003 0.300
O1 N1 #9 C1 59 82 64 0 108.129 2.469 0.008 0.015 0.300
C1 N1 #9 O2 64 82 32 0 135.953 4.247 -0.002 -0.006 0.300
O2 N1 #9 C1 32 82 64 0 135.953 4.247 0.001 0.005 0.300
O1 N1 #9 O2 59 82 32 0 115.915 1.255 0.008 0.008 0.300
O2 N1 #9 O1 32 82 59 0 115.915 1.255 0.001 0.001 0.300
C2 N2 #10 O1 64 65 59 0 105.612 2.160 -0.003 -0.011 0.594
O1 N2 #10 C2 59 65 64 0 105.612 2.160 0.005 0.033 1.177
N1 O1 #11 N2 82 59 65 0 107.874 4.250 0.008 0.027 0.300
N2 O1 #11 N1 65 59 82 0 107.874 4.250 0.005 0.017 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2001
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 N1 #9 64 64 37 82 -0.705 0.000 0.040
C2 C1 N1 C3 #3 64 64 82 37 0.557 0.000 0.040
C3 C1 N1 C2 #2 37 64 82 64 -0.647 0.000 0.040
C1 C2 N2 H2 #13 64 64 65 5 0.288 0.000 0.052
C1 C2 H2 N2 #10 64 64 5 65 -0.340 0.000 0.052
N2 C2 H2 C1 #1 65 64 5 64 0.301 0.000 0.052
C1 C3 C4 C8 #8 64 37 37 37 -0.904 0.001 0.035
C1 C3 C8 C4 #4 64 37 37 37 0.885 0.001 0.035
C4 C3 C8 C1 #1 37 37 37 64 -0.875 0.001 0.035
C3 C4 C5 H4 #14 37 37 37 5 0.226 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 -0.228 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.220 0.000 0.015
C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #16 37 37 37 5 -0.101 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.101 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 -0.101 0.000 0.015
C6 C7 C8 H7 #17 37 37 37 5 -0.180 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.180 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.180 0.000 0.015
C3 C8 C7 H8 #18 37 37 37 5 0.716 0.000 0.015
C3 C8 H8 C7 #7 37 37 5 37 -0.719 0.000 0.015
C7 C8 H8 C3 #3 37 37 5 37 0.697 0.000 0.015
C1 N1 O1 O2 #12 64 82 59 32 0.466 0.000 0.000
C1 N1 O2 O1 #11 64 82 32 59 -0.637 0.000 0.000
O1 N1 O2 C1 #1 59 82 32 64 0.493 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0038
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 N2 #10 O1 64 64 65 59 0 0.096 0.000 0.000 7.000 0.000
C1 C3 #3 C4 #4 C5 64 37 37 37 0 179.295 0.001 0.000 7.000 0.000
C1 C3 #3 C4 #4 H4 64 37 37 5 0 -0.440 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 C7 64 37 37 37 0 -179.313 0.001 0.000 7.000 0.000
C1 C3 #3 C8 #8 H8 64 37 37 5 0 1.523 0.005 0.000 7.000 0.000
C1 N1 #9 O1 #11 N2 64 82 59 65 0 -0.032 0.000 0.000 3.600 0.000
C2 C1 #1 C3 #3 C4 64 64 37 37 1 -148.938 0.479 0.000 1.800 0.000
C2 C1 #1 C3 #3 C8 64 64 37 37 1 30.021 0.451 0.000 1.800 0.000
C2 C1 #1 N1 #9 O1 64 64 82 59 0 0.086 0.000 0.000 6.000 0.000
C2 C1 #1 N1 #9 O2 64 64 82 32 0 -179.244 0.001 0.000 6.000 0.000
C2 N2 #10 O1 #11 N1 64 65 59 82 0 -0.039 0.000 0.000 7.000 0.000
C3 C1 #1 C2 #2 N2 37 64 64 65 0 -179.386 0.001 0.000 7.000 0.000
C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.983 0.002 0.000 7.000 0.000
C3 C1 #1 N1 #9 O1 37 64 82 59 0 179.414 0.001 0.000 6.000 0.000
C3 C1 #1 N1 #9 O2 37 64 82 32 0 0.085 0.000 0.000 6.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.166 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.160 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 H7 37 37 37 5 0 -179.632 0.000 0.000 7.000 0.000
C4 C3 #3 C1 #1 N1 37 37 64 82 1 31.912 0.503 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000
C4 C3 #3 C8 #8 H8 37 37 37 5 0 -179.485 0.001 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.881 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C8 37 37 37 37 0 0.324 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.578 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.348 0.001 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.965 0.000 0.000 7.000 0.000
C8 C3 #3 C1 #1 N1 37 37 64 82 1 -149.129 0.474 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 37 37 37 5 0 -179.411 0.001 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 N2 82 64 64 65 0 -0.118 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 H2 82 64 64 5 0 -179.748 0.000 0.000 7.000 0.000
N2 O1 #11 N1 #9 O2 65 59 82 32 0 179.449 0.000 0.000 3.600 0.000
O1 N2 #10 C2 #2 H2 59 65 64 5 0 179.769 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.459 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.081 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.086 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.443 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.9238
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
34.423 16.807 32.917 -16.110 15.710 1.907
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.796 -0.025 0.235 -0.259 -1.348 4.193 0.068
C5 #5 C1 #1 3.772 -0.016 0.254 -0.271 1.329 4.193 0.068
C6 #6 C1 #1 4.264 -0.067 0.055 -0.121 1.570 4.193 0.068
C6 #6 C3 #3 2.812 3.723 5.502 -1.779 -0.705 4.193 0.068
C7 #7 C1 #1 3.757 -0.011 0.266 -0.277 1.335 4.193 0.068
C7 #7 C2 #2 4.502 -0.058 0.027 -0.085 -1.519 4.193 0.068
C7 #7 C4 #4 2.787 4.062 5.945 -1.883 1.975 4.193 0.068
C8 #8 C2 #2 3.124 1.153 2.065 -0.912 -1.634 4.193 0.068
C8 #8 C5 #5 2.785 4.095 5.989 -1.893 1.977 4.193 0.068
N1 #9 C4 #4 3.009 1.126 2.023 -0.897 -11.637 4.035 0.067
N1 #9 C5 #5 4.386 -0.055 0.023 -0.078 -10.701 4.035 0.067
N1 #9 C8 #8 3.670 -0.029 0.220 -0.249 -9.571 4.035 0.067
N2 #10 C3 #3 3.698 -0.033 0.215 -0.247 -1.470 4.055 0.068
N2 #10 C8 #8 4.390 -0.056 0.024 -0.081 4.596 4.055 0.068
O1 #11 C3 #3 3.660 -0.047 0.143 -0.189 -0.424 3.916 0.061
O1 #11 C4 #4 4.383 -0.044 0.014 -0.058 1.316 3.916 0.061
O2 #12 C2 #2 3.444 0.038 0.355 -0.317 -6.262 3.955 0.064
O2 #12 C3 #3 3.075 0.605 1.262 -0.658 -2.724 3.955 0.064
O2 #12 C4 #4 3.098 0.541 1.168 -0.628 10.017 3.955 0.064
O2 #12 C5 #5 4.386 -0.048 0.017 -0.065 7.107 3.955 0.064
O2 #12 C8 #8 4.371 -0.049 0.018 -0.067 7.132 3.955 0.064
O2 #12 N2 #10 3.442 -0.037 0.223 -0.260 18.495 3.767 0.072
H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025
H2 #13 C8 #8 3.123 0.085 0.258 -0.174 -2.355 3.793 0.025
H2 #13 N1 #9 3.252 -0.019 0.084 -0.103 10.781 3.526 0.030
H2 #13 O1 #11 3.192 -0.035 0.051 -0.086 -1.349 3.280 0.036
H4 #14 C1 #1 2.751 0.582 0.974 -0.392 -1.814 3.793 0.025
H4 #14 C6 #6 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H4 #14 C7 #7 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #14 C8 #8 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H4 #14 N1 #9 2.797 0.209 0.482 -0.274 16.671 3.526 0.030
H4 #14 O2 #12 2.556 0.457 0.868 -0.411 -12.097 3.368 0.034
H5 #15 C3 #3 3.415 -0.006 0.091 -0.097 0.582 3.793 0.025
H5 #15 C7 #7 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H5 #15 C8 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #15 H4 #14 2.448 0.073 0.224 -0.151 2.243 2.970 0.022
H6 #16 C3 #3 3.900 -0.024 0.017 -0.041 0.681 3.793 0.025
H6 #16 C4 #4 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H6 #16 C8 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #16 H5 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H7 #17 C3 #3 3.418 -0.007 0.090 -0.097 0.582 3.793 0.025
H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H7 #17 C5 #5 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H7 #17 H6 #16 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H8 #18 C1 #1 2.707 0.700 1.135 -0.434 -1.843 3.793 0.025
H8 #18 C2 #2 2.877 0.329 0.623 -0.294 2.362 3.793 0.025
H8 #18 C4 #4 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H8 #18 C5 #5 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #18 C6 #6 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025
H8 #18 H2 #13 2.603 0.008 0.110 -0.102 2.816 2.970 0.022
H8 #18 H7 #17 2.454 0.069 0.218 -0.149 2.238 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-PHENYL-FUROXAN 981051410
New Structure Name/Conformational Index: DICRAI
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB
N1 #9 N5A N2 #10 N5AX O1 #11 OFUR O2 #12 OXN
H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37
N1 #9 65 N2 #10 82 O1 #11 59 O2 #12 32
H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.235 C2 #2 -0.232 C3 #3 0.054 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150
N1 #9 -0.410 N2 #10 0.953 O1 #11 -0.117 O2 #12 -0.633
H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150
H7 #17 0.150 H8 #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.87060
Bond Stretching 2.04550
Angle Bending 2.59780
Out-of-Plane Bending 0.00000
Stretch-Bend -0.06184
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 32.64092
vdW Attraction -15.33556
Net vdW 17.30536
Electrostatic 0.98379
RMS gradient = 3.09E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 64 64 0 1.413 1.418 -0.005 0.009 4.313
C1 #1 C3 #3 64 37 1 1.468 1.432 0.036 0.446 5.265
C1 #1 N1 #9 64 65 0 1.342 1.335 0.007 0.030 8.258
C2 #2 N2 #10 64 82 0 1.331 1.346 -0.015 0.121 6.794
C2 #2 H2 #13 64 5 0 1.076 1.080 -0.004 0.007 5.506
C3 #3 C4 #4 37 37 0 1.404 1.374 0.030 0.337 5.573
C3 #3 C8 #8 37 37 0 1.405 1.374 0.031 0.353 5.573
C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.238 5.573
C4 #4 H4 #14 37 5 0 1.086 1.084 0.002 0.002 5.306
C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.131 5.573
C5 #5 H5 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.124 5.573
C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.216 5.573
C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C8 #8 H8 #18 37 5 0 1.089 1.084 0.005 0.009 5.306
N1 #9 O1 #11 65 59 0 1.388 1.388 0.000 0.000 4.756
N2 #10 O1 #11 82 59 0 1.426 1.431 -0.005 0.007 3.855
N2 #10 O2 #12 82 32 0 1.250 1.252 -0.002 0.003 8.594
TOTAL BOND STRAIN ENERGY = 2.0455
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 128.419 128.673 -0.254 0.001 0.772
C2 C1 #1 N1 64 64 65 0 109.946 113.570 -3.624 0.270 0.916
C3 C1 #1 N1 37 64 65 1 121.636 122.866 -1.230 0.032 0.942
C1 C2 #2 N2 64 64 82 0 107.366 108.553 -1.187 0.038 1.210
C1 C2 #2 H2 64 64 5 0 130.644 127.405 3.239 0.123 0.546
N2 C2 #2 H2 82 64 5 0 121.990 122.000 -0.010 0.000 0.597
C1 C3 #3 C4 64 37 37 1 121.194 118.973 2.221 0.097 0.912
C1 C3 #3 C8 64 37 37 1 120.556 118.973 1.583 0.050 0.912
C4 C3 #3 C8 37 37 37 0 118.249 119.977 -1.728 0.044 0.669
C3 C4 #4 C5 37 37 37 0 120.760 119.977 0.783 0.009 0.669
C3 C4 #4 H4 37 37 5 0 121.427 120.571 0.856 0.009 0.563
C5 C4 #4 H4 37 37 5 0 117.813 120.571 -2.758 0.096 0.563
C4 C5 #5 C6 37 37 37 0 120.176 119.977 0.199 0.001 0.669
C4 C5 #5 H5 37 37 5 0 119.982 120.571 -0.589 0.004 0.563
C6 C5 #5 H5 37 37 5 0 119.842 120.571 -0.729 0.007 0.563
C5 C6 #6 C7 37 37 37 0 119.827 119.977 -0.150 0.000 0.669
C5 C6 #6 H6 37 37 5 0 120.134 120.571 -0.437 0.002 0.563
C7 C6 #6 H6 37 37 5 0 120.039 120.571 -0.532 0.004 0.563
C6 C7 #7 C8 37 37 37 0 120.048 119.977 0.071 0.000 0.669
C6 C7 #7 H7 37 37 5 0 120.093 120.571 -0.478 0.003 0.563
C8 C7 #7 H7 37 37 5 0 119.858 120.571 -0.713 0.006 0.563
C3 C8 #8 C7 37 37 37 0 120.940 119.977 0.963 0.014 0.669
C3 C8 #8 H8 37 37 5 0 120.622 120.571 0.051 0.000 0.563
C7 C8 #8 H8 37 37 5 0 118.438 120.571 -2.133 0.057 0.563
C1 N1 #9 O1 64 65 59 0 107.140 103.452 3.688 0.520 1.788
C2 N2 #10 O1 64 82 59 0 108.171 105.660 2.511 0.212 1.563
C2 N2 #10 O2 64 82 32 0 134.432 131.706 2.726 0.172 1.075
O1 N2 #10 O2 59 82 32 0 117.397 114.660 2.737 0.268 1.666
N1 O1 #11 N2 65 59 82 0 107.377 103.624 3.753 0.560 1.864
TOTAL ANGLE STRAIN ENERGY = 2.5978
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C3 64 64 37 1 128.419 -0.254 -0.005 0.001 0.300
C3 C1 #1 C2 37 64 64 1 128.419 -0.254 0.036 -0.007 0.300
C2 C1 #1 N1 64 64 65 0 109.946 -3.624 -0.005 0.004 0.079
N1 C1 #1 C2 65 64 64 0 109.946 -3.624 0.007 -0.026 0.403
C3 C1 #1 N1 37 64 65 1 121.636 -1.230 0.036 -0.033 0.300
N1 C1 #1 C3 65 64 37 1 121.636 -1.230 0.007 -0.007 0.300
C1 C2 #2 N2 64 64 82 0 107.366 -1.187 -0.005 0.005 0.300
N2 C2 #2 C1 82 64 64 0 107.366 -1.187 -0.015 0.014 0.300
C1 C2 #2 H2 64 64 5 0 130.644 3.239 -0.005 -0.016 0.369
H2 C2 #2 C1 5 64 64 0 130.644 3.239 -0.004 -0.003 0.085
N2 C2 #2 H2 82 64 5 0 121.990 -0.010 -0.015 0.000 0.300
H2 C2 #2 N2 5 64 82 0 121.990 -0.010 -0.004 0.000 0.100
C1 C3 #3 C4 64 37 37 2 121.194 2.221 0.036 0.059 0.300
C4 C3 #3 C1 37 37 64 2 121.194 2.221 0.030 0.050 0.300
C1 C3 #3 C8 64 37 37 2 120.556 1.583 0.036 0.042 0.300
C8 C3 #3 C1 37 37 64 2 120.556 1.583 0.031 0.036 0.300
C4 C3 #3 C8 37 37 37 0 118.249 -1.728 0.030 0.053 -0.411
C8 C3 #3 C4 37 37 37 0 118.249 -1.728 0.031 0.055 -0.411
C3 C4 #4 C5 37 37 37 0 120.760 0.783 0.030 -0.024 -0.411
C5 C4 #4 C3 37 37 37 0 120.760 0.783 0.025 -0.020 -0.411
C3 C4 #4 H4 37 37 5 0 121.427 0.856 0.030 0.016 0.250
H4 C4 #4 C3 5 37 37 0 121.427 0.856 0.002 0.001 0.279
C5 C4 #4 H4 37 37 5 0 117.813 -2.758 0.025 -0.043 0.250
H4 C4 #4 C5 5 37 37 0 117.813 -2.758 0.002 -0.005 0.279
C4 C5 #5 C6 37 37 37 0 120.176 0.199 0.025 -0.005 -0.411
C6 C5 #5 C4 37 37 37 0 120.176 0.199 0.018 -0.004 -0.411
C4 C5 #5 H5 37 37 5 0 119.982 -0.589 0.025 -0.009 0.250
H5 C5 #5 C4 5 37 37 0 119.982 -0.589 0.003 -0.001 0.279
C6 C5 #5 H5 37 37 5 0 119.842 -0.729 0.018 -0.008 0.250
H5 C5 #5 C6 5 37 37 0 119.842 -0.729 0.003 -0.002 0.279
C5 C6 #6 C7 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411
C7 C6 #6 C5 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411
C5 C6 #6 H6 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250
H6 C6 #6 C5 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279
C7 C6 #6 H6 37 37 5 0 120.039 -0.532 0.018 -0.006 0.250
H6 C6 #6 C7 5 37 37 0 120.039 -0.532 0.003 -0.001 0.279
C6 C7 #7 C8 37 37 37 0 120.048 0.071 0.018 -0.001 -0.411
C8 C7 #7 C6 37 37 37 0 120.048 0.071 0.024 -0.002 -0.411
C6 C7 #7 H7 37 37 5 0 120.093 -0.478 0.018 -0.005 0.250
H7 C7 #7 C6 5 37 37 0 120.093 -0.478 0.003 -0.001 0.279
C8 C7 #7 H7 37 37 5 0 119.858 -0.713 0.024 -0.011 0.250
H7 C7 #7 C8 5 37 37 0 119.858 -0.713 0.003 -0.002 0.279
C3 C8 #8 C7 37 37 37 0 120.940 0.963 0.031 -0.030 -0.411
C7 C8 #8 C3 37 37 37 0 120.940 0.963 0.024 -0.024 -0.411
C3 C8 #8 H8 37 37 5 0 120.622 0.051 0.031 0.001 0.250
H8 C8 #8 C3 5 37 37 0 120.622 0.051 0.005 0.000 0.279
C7 C8 #8 H8 37 37 5 0 118.438 -2.133 0.024 -0.032 0.250
H8 C8 #8 C7 5 37 37 0 118.438 -2.133 0.005 -0.007 0.279
C1 N1 #9 O1 64 65 59 0 107.140 3.688 0.007 0.040 0.594
O1 N1 #9 C1 59 65 64 0 107.140 3.688 0.000 0.001 1.177
C2 N2 #10 O1 64 82 59 0 108.171 2.511 -0.015 -0.029 0.300
O1 N2 #10 C2 59 82 64 0 108.171 2.511 -0.005 -0.010 0.300
C2 N2 #10 O2 64 82 32 0 134.432 2.726 -0.015 -0.032 0.300
O2 N2 #10 C2 32 82 64 0 134.432 2.726 -0.002 -0.005 0.300
O1 N2 #10 O2 59 82 32 0 117.397 2.737 -0.005 -0.010 0.300
O2 N2 #10 O1 32 82 59 0 117.397 2.737 -0.002 -0.005 0.300
N1 O1 #11 N2 65 59 82 0 107.377 3.753 0.000 0.000 0.300
N2 O1 #11 N1 82 59 65 0 107.377 3.753 -0.005 -0.014 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0618
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C3 N1 #9 64 64 37 65 0.000 0.000 0.040
C2 C1 N1 C3 #3 64 64 65 37 0.000 0.000 0.040
C3 C1 N1 C2 #2 37 64 65 64 0.000 0.000 0.040
C1 C2 N2 H2 #13 64 64 82 5 0.000 0.000 0.040
C1 C2 H2 N2 #10 64 64 5 82 0.000 0.000 0.040
N2 C2 H2 C1 #1 82 64 5 64 0.000 0.000 0.040
C1 C3 C4 C8 #8 64 37 37 37 0.000 0.000 0.035
C1 C3 C8 C4 #4 64 37 37 37 0.000 0.000 0.035
C4 C3 C8 C1 #1 37 37 37 64 0.000 0.000 0.035
C3 C4 C5 H4 #14 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #16 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #17 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015
C3 C8 C7 H8 #18 37 37 37 5 0.000 0.000 0.015
C3 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015
C7 C8 H8 C3 #3 37 37 5 37 0.000 0.000 0.015
C2 N2 O1 O2 #12 64 82 59 32 0.000 0.000 0.000
C2 N2 O2 O1 #11 64 82 32 59 0.000 0.000 0.000
O1 N2 O2 C2 #2 59 82 32 64 0.000 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 N2 #10 O1 64 64 82 59 0 0.004 0.000 0.000 6.000 0.000
C1 C2 #2 N2 #10 O2 64 64 82 32 0 179.998 0.000 0.000 6.000 0.000
C1 C3 #3 C4 #4 C5 64 37 37 37 0 -179.996 0.000 0.000 7.000 0.000
C1 C3 #3 C4 #4 H4 64 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 C7 64 37 37 37 0 179.997 0.000 0.000 7.000 0.000
C1 C3 #3 C8 #8 H8 64 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
C1 N1 #9 O1 #11 N2 64 65 59 82 0 -0.004 0.000 0.000 7.000 0.000
C2 C1 #1 C3 #3 C4 64 64 37 37 1 -0.006 0.000 0.000 1.800 0.000
C2 C1 #1 C3 #3 C8 64 64 37 37 1 179.998 0.000 0.000 1.800 0.000
C2 C1 #1 N1 #9 O1 64 64 65 59 0 0.007 0.000 0.000 7.000 0.000
C2 N2 #10 O1 #11 N1 64 82 59 65 0 0.000 0.000 0.000 3.600 0.000
C3 C1 #1 C2 #2 N2 37 64 64 82 0 -179.998 0.000 0.000 7.000 0.000
C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.009 0.000 0.000 7.000 0.000
C3 C1 #1 N1 #9 O1 37 64 65 59 0 179.999 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C3 C8 #8 C7 #7 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C3 #3 C1 #1 N1 37 37 64 65 1 -179.996 0.000 0.000 1.800 0.000
C4 C3 #3 C8 #8 C7 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000
C4 C3 #3 C8 #8 H8 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C6 #6 C7 #7 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
C7 C6 #6 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C8 C3 #3 C1 #1 N1 37 37 64 65 1 0.008 0.000 0.000 1.800 0.000
C8 C3 #3 C4 #4 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 N2 65 64 64 82 0 -0.007 0.000 0.000 7.000 0.000
N1 C1 #1 C2 #2 H2 65 64 64 5 0 180.000 0.000 0.000 7.000 0.000
N1 O1 #11 N2 #10 O2 65 59 82 32 0 -179.995 0.000 0.000 3.600 0.000
O1 N2 #10 C2 #2 H2 59 82 64 5 0 179.998 0.000 0.000 6.000 0.000
O2 N2 #10 C2 #2 H2 32 82 64 5 0 -0.009 0.000 0.000 6.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
18.289 17.305 32.641 -15.336 0.984 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C2 #2 3.074 1.410 2.421 -1.011 2.774 4.193 0.068
C5 #5 C1 #1 3.786 -0.021 0.243 -0.264 -2.287 4.193 0.068
C5 #5 C2 #2 4.472 -0.059 0.029 -0.089 2.555 4.193 0.068
C6 #6 C1 #1 4.284 -0.066 0.051 -0.118 -2.698 4.193 0.068
C6 #6 C3 #3 2.817 3.667 5.428 -1.762 -0.704 4.193 0.068
C7 #7 C1 #1 3.781 -0.020 0.246 -0.266 -2.290 4.193 0.068
C7 #7 C4 #4 2.788 4.055 5.936 -1.881 1.975 4.193 0.068
C8 #8 C2 #2 3.837 -0.036 0.206 -0.242 2.230 4.193 0.068
C8 #8 C5 #5 2.784 4.106 6.002 -1.896 1.977 4.193 0.068
N1 #9 C4 #4 3.728 -0.040 0.195 -0.235 4.052 4.055 0.068
N1 #9 C7 #7 4.284 -0.061 0.033 -0.095 4.709 4.055 0.068
N1 #9 C8 #8 2.886 1.996 3.217 -1.221 5.212 4.055 0.068
N2 #10 C3 #3 3.642 -0.021 0.242 -0.262 3.472 4.035 0.067
N2 #10 C4 #4 4.352 -0.057 0.025 -0.082 -10.784 4.035 0.067
O1 #11 C3 #3 3.604 -0.037 0.172 -0.209 -0.431 3.916 0.061
O1 #11 C8 #8 4.250 -0.050 0.021 -0.071 1.357 3.916 0.061
O2 #12 C1 #1 3.453 0.033 0.345 -0.312 -10.567 3.955 0.064
O2 #12 N1 #9 3.429 -0.033 0.233 -0.266 18.563 3.767 0.072
H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025
H2 #13 C4 #4 3.025 0.154 0.367 -0.213 -2.429 3.793 0.025
H2 #13 N1 #9 3.306 -0.021 0.076 -0.097 -4.561 3.563 0.030
H2 #13 O1 #11 3.262 -0.036 0.039 -0.075 -1.321 3.280 0.036
H2 #13 O2 #12 2.775 0.116 0.359 -0.242 -8.370 3.368 0.034
H4 #14 C1 #1 2.750 0.584 0.977 -0.393 3.133 3.793 0.025
H4 #14 C2 #2 2.782 0.507 0.872 -0.365 -4.080 3.793 0.025
H4 #14 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025
H4 #14 C7 #7 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4 #14 C8 #8 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #14 H2 #13 2.369 0.135 0.322 -0.187 3.089 2.970 0.022
H5 #15 C3 #3 3.419 -0.007 0.090 -0.097 0.581 3.793 0.025
H5 #15 C7 #7 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #15 C8 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #15 H4 #14 2.449 0.072 0.223 -0.151 2.242 2.970 0.022
H6 #16 C3 #3 3.904 -0.024 0.017 -0.041 0.680 3.793 0.025
H6 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #16 C8 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #16 H5 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H7 #17 C3 #3 3.420 -0.007 0.089 -0.097 0.581 3.793 0.025
H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #17 C5 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H7 #17 H6 #16 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H8 #18 C1 #1 2.725 0.650 1.066 -0.417 3.161 3.793 0.025
H8 #18 C4 #4 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H8 #18 C5 #5 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #18 C6 #6 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H8 #18 N1 #9 2.572 0.744 1.233 -0.489 -7.783 3.563 0.030
H8 #18 H7 #17 2.458 0.067 0.214 -0.148 2.235 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K) 981051410
New Structure Name/Conformational Index: DICYIX
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
SI1 #1 SI N1 #2 NR C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR H11 #8 HC
H12 #9 HC H13 #10 HC H21 #11 HC H22 #12 HC
H23 #13 HC H31 #14 HC H32 #15 HC H33 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC
H52 #21 HC H53 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
SI1 #1 19 N1 #2 8 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 H11 #8 5
H12 #9 5 H13 #10 5 H21 #11 5 H22 #12 5
H23 #13 5 H31 #14 5 H32 #15 5 H33 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5
H52 #21 5 H53 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H11 #8 0.000
H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000
H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
SI1 #1 0.589 N1 #2 -0.887 C1 #3 -0.081 C2 #4 -0.081
C3 #5 -0.081 C4 #6 0.270 C5 #7 0.270 H11 #8 0.000
H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000
H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000
H52 #21 0.000 H53 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -1.45479
Bond Stretching 1.89291
Angle Bending 1.89525
Out-of-Plane Bending 0.00000
Stretch-Bend -2.04123
Bond Torsion
Rotatable Bonds -0.15510
Ring Bonds 0.00000
Total Torsion -0.15510
Nonbonded
vdW Repulsion 16.77182
vdW Attraction -11.23844
Net vdW 5.53338
Electrostatic -8.58000
RMS gradient = 1.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
SI1 #1 N1 #2 19 8 0 1.747 1.700 0.047 0.617 4.254
SI1 #1 C1 #3 19 1 0 1.871 1.830 0.041 0.318 2.866
SI1 #1 C2 #4 19 1 0 1.870 1.830 0.040 0.299 2.866
SI1 #1 C3 #5 19 1 0 1.871 1.830 0.041 0.317 2.866
N1 #2 C4 #6 8 1 0 1.472 1.451 0.021 0.157 5.084
N1 #2 C5 #7 8 1 0 1.472 1.451 0.021 0.158 5.084
C1 #3 H11 #8 1 5 0 1.094 1.093 0.001 0.001 4.766
C1 #3 H12 #9 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #3 H13 #10 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H21 #11 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H22 #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 H23 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #5 H31 #14 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H32 #15 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #5 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #6 H41 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #6 H42 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C4 #6 H43 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #7 H51 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #7 H52 #21 1 5 0 1.096 1.093 0.003 0.004 4.766
C5 #7 H53 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 1.8929
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C1 8 19 1 0 109.536 111.521 -1.985 0.063 0.716
N1 SI1 #1 C2 8 19 1 0 108.789 111.521 -2.732 0.119 0.716
N1 SI1 #1 C3 8 19 1 0 109.535 111.521 -1.986 0.063 0.716
C1 SI1 #1 C2 1 19 1 0 109.917 113.339 -3.422 0.162 0.616
C1 SI1 #1 C3 1 19 1 0 109.135 113.339 -4.204 0.246 0.616
C2 SI1 #1 C3 1 19 1 0 109.916 113.339 -3.423 0.162 0.616
SI1 N1 #2 C4 19 8 1 0 120.632 122.759 -2.127 0.078 0.779
SI1 N1 #2 C5 19 8 1 0 120.634 122.759 -2.125 0.078 0.779
C4 N1 #2 C5 1 8 1 0 107.987 107.018 0.969 0.022 1.090
SI1 C1 #3 H11 19 1 5 0 110.544 113.195 -2.651 0.071 0.450
SI1 C1 #3 H12 19 1 5 0 111.182 113.195 -2.013 0.041 0.450
SI1 C1 #3 H13 19 1 5 0 110.895 113.195 -2.300 0.053 0.450
H11 C1 #3 H12 5 1 5 0 107.844 108.836 -0.992 0.011 0.516
H11 C1 #3 H13 5 1 5 0 108.020 108.836 -0.816 0.008 0.516
H12 C1 #3 H13 5 1 5 0 108.233 108.836 -0.603 0.004 0.516
SI1 C2 #4 H21 19 1 5 0 110.663 113.195 -2.532 0.064 0.450
SI1 C2 #4 H22 19 1 5 0 110.954 113.195 -2.241 0.050 0.450
SI1 C2 #4 H23 19 1 5 0 110.950 113.195 -2.245 0.050 0.450
H21 C2 #4 H22 5 1 5 0 108.014 108.836 -0.822 0.008 0.516
H21 C2 #4 H23 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
H22 C2 #4 H23 5 1 5 0 108.130 108.836 -0.706 0.006 0.516
SI1 C3 #5 H31 19 1 5 0 110.544 113.195 -2.651 0.071 0.450
SI1 C3 #5 H32 19 1 5 0 110.895 113.195 -2.300 0.053 0.450
SI1 C3 #5 H33 19 1 5 0 111.183 113.195 -2.012 0.040 0.450
H31 C3 #5 H32 5 1 5 0 108.022 108.836 -0.814 0.008 0.516
H31 C3 #5 H33 5 1 5 0 107.841 108.836 -0.995 0.011 0.516
H32 C3 #5 H33 5 1 5 0 108.234 108.836 -0.602 0.004 0.516
N1 C4 #6 H41 8 1 5 0 111.514 110.297 1.217 0.021 0.653
N1 C4 #6 H42 8 1 5 0 111.252 110.297 0.955 0.013 0.653
N1 C4 #6 H43 8 1 5 0 111.483 110.297 1.186 0.020 0.653
H41 C4 #6 H42 5 1 5 0 105.745 108.836 -3.091 0.110 0.516
H41 C4 #6 H43 5 1 5 0 108.222 108.836 -0.614 0.004 0.516
H42 C4 #6 H43 5 1 5 0 108.389 108.836 -0.447 0.002 0.516
N1 C5 #7 H51 8 1 5 0 111.512 110.297 1.215 0.021 0.653
N1 C5 #7 H52 8 1 5 0 111.478 110.297 1.181 0.020 0.653
N1 C5 #7 H53 8 1 5 0 111.257 110.297 0.960 0.013 0.653
H51 C5 #7 H52 5 1 5 0 108.221 108.836 -0.615 0.004 0.516
H51 C5 #7 H53 5 1 5 0 105.750 108.836 -3.086 0.110 0.516
H52 C5 #7 H53 5 1 5 0 108.388 108.836 -0.448 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 1.8952
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 SI1 #1 C1 8 19 1 0 109.536 -1.985 0.047 -0.070 0.300
C1 SI1 #1 N1 1 19 8 0 109.536 -1.985 0.041 -0.061 0.300
N1 SI1 #1 C2 8 19 1 0 108.789 -2.732 0.047 -0.097 0.300
C2 SI1 #1 N1 1 19 8 0 108.789 -2.732 0.040 -0.082 0.300
N1 SI1 #1 C3 8 19 1 0 109.535 -1.986 0.047 -0.070 0.300
C3 SI1 #1 N1 1 19 8 0 109.535 -1.986 0.041 -0.061 0.300
C1 SI1 #1 C2 1 19 1 0 109.917 -3.422 0.041 -0.105 0.300
C2 SI1 #1 C1 1 19 1 0 109.917 -3.422 0.040 -0.102 0.300
C1 SI1 #1 C3 1 19 1 0 109.135 -4.204 0.041 -0.130 0.300
C3 SI1 #1 C1 1 19 1 0 109.135 -4.204 0.041 -0.129 0.300
C2 SI1 #1 C3 1 19 1 0 109.916 -3.423 0.040 -0.102 0.300
C3 SI1 #1 C2 1 19 1 0 109.916 -3.423 0.041 -0.105 0.300
SI1 N1 #2 C4 19 8 1 0 120.632 -2.127 0.047 -0.126 0.500
C4 N1 #2 SI1 1 8 19 0 120.632 -2.127 0.021 -0.034 0.300
SI1 N1 #2 C5 19 8 1 0 120.634 -2.125 0.047 -0.125 0.500
C5 N1 #2 SI1 1 8 19 0 120.634 -2.125 0.021 -0.034 0.300
C4 N1 #2 C5 1 8 1 0 107.987 0.969 0.021 0.016 0.312
C5 N1 #2 C4 1 8 1 0 107.987 0.969 0.021 0.016 0.312
SI1 C1 #3 H11 19 1 5 0 110.544 -2.651 0.041 -0.095 0.350
H11 C1 #3 SI1 5 1 19 0 110.544 -2.651 0.001 0.000 0.050
SI1 C1 #3 H12 19 1 5 0 111.182 -2.013 0.041 -0.072 0.350
H12 C1 #3 SI1 5 1 19 0 111.182 -2.013 0.001 0.000 0.050
SI1 C1 #3 H13 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350
H13 C1 #3 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050
H11 C1 #3 H12 5 1 5 0 107.844 -0.992 0.001 0.000 0.115
H12 C1 #3 H11 5 1 5 0 107.844 -0.992 0.001 0.000 0.115
H11 C1 #3 H13 5 1 5 0 108.020 -0.816 0.001 0.000 0.115
H13 C1 #3 H11 5 1 5 0 108.020 -0.816 0.001 0.000 0.115
H12 C1 #3 H13 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
H13 C1 #3 H12 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
SI1 C2 #4 H21 19 1 5 0 110.663 -2.532 0.040 -0.088 0.350
H21 C2 #4 SI1 5 1 19 0 110.663 -2.532 0.001 0.000 0.050
SI1 C2 #4 H22 19 1 5 0 110.954 -2.241 0.040 -0.078 0.350
H22 C2 #4 SI1 5 1 19 0 110.954 -2.241 0.001 0.000 0.050
SI1 C2 #4 H23 19 1 5 0 110.950 -2.245 0.040 -0.078 0.350
H23 C2 #4 SI1 5 1 19 0 110.950 -2.245 0.001 0.000 0.050
H21 C2 #4 H22 5 1 5 0 108.014 -0.822 0.001 0.000 0.115
H22 C2 #4 H21 5 1 5 0 108.014 -0.822 0.001 0.000 0.115
H21 C2 #4 H23 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H23 C2 #4 H21 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H22 C2 #4 H23 5 1 5 0 108.130 -0.706 0.001 0.000 0.115
H23 C2 #4 H22 5 1 5 0 108.130 -0.706 0.001 0.000 0.115
SI1 C3 #5 H31 19 1 5 0 110.544 -2.651 0.041 -0.095 0.350
H31 C3 #5 SI1 5 1 19 0 110.544 -2.651 0.001 0.000 0.050
SI1 C3 #5 H32 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350
H32 C3 #5 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050
SI1 C3 #5 H33 19 1 5 0 111.183 -2.012 0.041 -0.072 0.350
H33 C3 #5 SI1 5 1 19 0 111.183 -2.012 0.001 0.000 0.050
H31 C3 #5 H32 5 1 5 0 108.022 -0.814 0.001 0.000 0.115
H32 C3 #5 H31 5 1 5 0 108.022 -0.814 0.001 0.000 0.115
H31 C3 #5 H33 5 1 5 0 107.841 -0.995 0.001 0.000 0.115
H33 C3 #5 H31 5 1 5 0 107.841 -0.995 0.001 0.000 0.115
H32 C3 #5 H33 5 1 5 0 108.234 -0.602 0.001 0.000 0.115
H33 C3 #5 H32 5 1 5 0 108.234 -0.602 0.001 0.000 0.115
N1 C4 #6 H41 8 1 5 0 111.514 1.217 0.021 0.023 0.358
H41 C4 #6 N1 5 1 8 0 111.514 1.217 0.003 0.000 0.027
N1 C4 #6 H42 8 1 5 0 111.252 0.955 0.021 0.018 0.358
H42 C4 #6 N1 5 1 8 0 111.252 0.955 0.004 0.000 0.027
N1 C4 #6 H43 8 1 5 0 111.483 1.186 0.021 0.023 0.358
H43 C4 #6 N1 5 1 8 0 111.483 1.186 0.003 0.000 0.027
H41 C4 #6 H42 5 1 5 0 105.745 -3.091 0.003 -0.003 0.115
H42 C4 #6 H41 5 1 5 0 105.745 -3.091 0.004 -0.003 0.115
H41 C4 #6 H43 5 1 5 0 108.222 -0.614 0.003 -0.001 0.115
H43 C4 #6 H41 5 1 5 0 108.222 -0.614 0.003 -0.001 0.115
H42 C4 #6 H43 5 1 5 0 108.389 -0.447 0.004 0.000 0.115
H43 C4 #6 H42 5 1 5 0 108.389 -0.447 0.003 0.000 0.115
N1 C5 #7 H51 8 1 5 0 111.512 1.215 0.021 0.023 0.358
H51 C5 #7 N1 5 1 8 0 111.512 1.215 0.003 0.000 0.027
N1 C5 #7 H52 8 1 5 0 111.478 1.181 0.021 0.023 0.358
H52 C5 #7 N1 5 1 8 0 111.478 1.181 0.003 0.000 0.027
N1 C5 #7 H53 8 1 5 0 111.257 0.960 0.021 0.018 0.358
H53 C5 #7 N1 5 1 8 0 111.257 0.960 0.003 0.000 0.027
H51 C5 #7 H52 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115
H52 C5 #7 H51 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115
H51 C5 #7 H53 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115
H53 C5 #7 H51 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115
H52 C5 #7 H53 5 1 5 0 108.388 -0.448 0.003 0.000 0.115
H53 C5 #7 H52 5 1 5 0 108.388 -0.448 0.003 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -2.0412
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
SI1 N1 C4 C5 #7 19 8 1 1 -33.456 0.000 0.000
SI1 N1 C5 C4 #6 19 8 1 1 33.457 0.000 0.000
C4 N1 C5 SI1 #1 1 8 1 19 -29.917 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
SI1 N1 #2 C4 #6 H41 19 8 1 5 0 -47.185 -0.107 0.000 -0.300 0.500
SI1 N1 #2 C4 #6 H42 19 8 1 5 0 -164.977 0.053 0.000 -0.300 0.500
SI1 N1 #2 C4 #6 H43 19 8 1 5 0 73.904 -0.214 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H51 19 8 1 5 0 47.180 -0.107 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H52 19 8 1 5 0 -73.902 -0.214 0.000 -0.300 0.500
SI1 N1 #2 C5 #7 H53 19 8 1 5 0 164.981 0.053 0.000 -0.300 0.500
N1 SI1 #1 C1 #3 H11 8 19 1 5 0 -176.046 0.002 0.000 0.000 0.150
N1 SI1 #1 C1 #3 H12 8 19 1 5 0 64.208 0.002 0.000 0.000 0.150
N1 SI1 #1 C1 #3 H13 8 19 1 5 0 -56.264 0.001 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H21 8 19 1 5 0 -179.998 0.000 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H22 8 19 1 5 0 60.112 0.000 0.000 0.000 0.150
N1 SI1 #1 C2 #4 H23 8 19 1 5 0 -60.115 0.000 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H31 8 19 1 5 0 176.048 0.002 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H32 8 19 1 5 0 56.265 0.001 0.000 0.000 0.150
N1 SI1 #1 C3 #5 H33 8 19 1 5 0 -64.208 0.002 0.000 0.000 0.150
C1 SI1 #1 N1 #2 C4 1 19 8 1 0 169.757 0.016 0.000 0.000 0.225
C1 SI1 #1 N1 #2 C5 1 19 8 1 0 -50.089 0.015 0.000 0.000 0.225
C1 SI1 #1 C2 #4 H21 1 19 1 5 0 -60.067 0.000 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -179.957 0.000 0.000 0.000 0.150
C1 SI1 #1 C2 #4 H23 1 19 1 5 0 59.816 0.000 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H31 1 19 1 5 0 56.137 0.002 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.647 0.001 0.000 0.000 0.150
C1 SI1 #1 C3 #5 H33 1 19 1 5 0 175.880 0.002 0.000 0.000 0.150
C2 SI1 #1 N1 #2 C4 1 19 8 1 0 -70.075 0.015 0.000 0.000 0.225
C2 SI1 #1 N1 #2 C5 1 19 8 1 0 70.079 0.015 0.000 0.000 0.225
C2 SI1 #1 C1 #3 H11 1 19 1 5 0 64.478 0.002 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H12 1 19 1 5 0 -55.269 0.002 0.000 0.000 0.150
C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -175.741 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -64.476 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H32 1 19 1 5 0 175.741 0.002 0.000 0.000 0.150
C2 SI1 #1 C3 #5 H33 1 19 1 5 0 55.268 0.002 0.000 0.000 0.150
C3 SI1 #1 N1 #2 C4 1 19 8 1 0 50.091 0.015 0.000 0.000 0.225
C3 SI1 #1 N1 #2 C5 1 19 8 1 0 -169.755 0.016 0.000 0.000 0.225
C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -56.134 0.002 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -175.881 0.002 0.000 0.000 0.150
C3 SI1 #1 C1 #3 H13 1 19 1 5 0 63.647 0.001 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H21 1 19 1 5 0 60.073 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H22 1 19 1 5 0 -59.818 0.000 0.000 0.000 0.150
C3 SI1 #1 C2 #4 H23 1 19 1 5 0 179.955 0.000 0.000 0.000 0.150
C4 N1 #2 C5 #7 H51 1 8 1 5 0 -168.246 0.040 0.393 -0.385 0.562
C4 N1 #2 C5 #7 H52 1 8 1 5 0 70.673 -0.039 0.393 -0.385 0.562
C4 N1 #2 C5 #7 H53 1 8 1 5 0 -50.445 0.127 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H41 1 8 1 5 0 168.240 0.040 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H42 1 8 1 5 0 50.448 0.127 0.393 -0.385 0.562
C5 N1 #2 C4 #6 H43 1 8 1 5 0 -70.672 -0.039 0.393 -0.385 0.562
TOTAL TORSION STRAIN ENERGY = -0.1551
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.202 5.533 16.772 -11.238 -8.580 -0.155
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 C1 #3 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068
C4 #6 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068
C4 #6 C3 #5 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068
C5 #7 C1 #3 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068
C5 #7 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068
C5 #7 C3 #5 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068
H11 #8 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028
H11 #8 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028
H11 #8 C3 #5 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028
H12 #9 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028
H12 #9 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H12 #9 C5 #7 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H13 #10 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028
H13 #10 C3 #5 3.290 -0.015 0.086 -0.101 0.000 3.599 0.028
H13 #10 C5 #7 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H21 #11 N1 #2 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028
H21 #11 C1 #3 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H21 #11 C3 #5 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028
H21 #11 H11 #8 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H22 #12 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028
H22 #12 C3 #5 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028
H22 #12 C4 #6 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #13 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028
H23 #13 C1 #3 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028
H23 #13 C5 #7 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H23 #13 H12 #9 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H31 #14 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028
H31 #14 C1 #3 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028
H31 #14 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028
H31 #14 H11 #8 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022
H31 #14 H21 #11 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022
H32 #15 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028
H32 #15 C1 #3 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028
H32 #15 C4 #6 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028
H33 #16 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028
H33 #16 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028
H33 #16 C4 #6 3.196 0.001 0.123 -0.122 0.000 3.599 0.028
H33 #16 H22 #12 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022
H41 #17 SI1 #1 2.976 1.299 2.006 -0.707 0.000 4.290 0.033
H41 #17 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028
H41 #17 C3 #5 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H41 #17 C5 #7 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H41 #17 H32 #15 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022
H41 #17 H33 #16 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H42 #18 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033
H42 #18 C5 #7 2.566 0.809 1.309 -0.500 0.000 3.599 0.028
H43 #19 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033
H43 #19 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H43 #19 C5 #7 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H43 #19 H22 #12 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H51 #20 SI1 #1 2.976 1.299 2.005 -0.707 0.000 4.290 0.033
H51 #20 C1 #3 2.919 0.130 0.349 -0.219 0.000 3.599 0.028
H51 #20 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028
H51 #20 C4 #6 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028
H51 #20 H12 #9 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H51 #20 H13 #10 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022
H52 #21 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033
H52 #21 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028
H52 #21 C4 #6 2.734 0.367 0.700 -0.333 0.000 3.599 0.028
H52 #21 H23 #13 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022
H52 #21 H42 #18 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
H52 #21 H43 #19 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H53 #22 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033
H53 #22 C4 #6 2.566 0.809 1.309 -0.499 0.000 3.599 0.028
H53 #22 H42 #18 2.260 0.277 0.530 -0.253 0.000 2.970 0.022
H53 #22 H43 #19 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY 981051410
New Structure Name/Conformational Index: DICYOD
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL
O1 #5 O=C O2 #6 O=CN N1 #7 N=C N2 #8 NC=N
C1 #9 C=O C2 #10 CR C3 #11 C=ON C4 #12 C=N
C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR
H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC
H63 #21 HC H71 #22 HC H72 #23 HC H81 #24 HC
H82 #25 HC H83 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12
O1 #5 7 O2 #6 7 N1 #7 9 N2 #8 40
C1 #9 3 C2 #10 1 C3 #11 3 C4 #12 3
C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1
H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5
H63 #21 5 H71 #22 5 H72 #23 5 H81 #24 5
H82 #25 5 H83 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000
O1 #5 0.000 O2 #6 0.000 N1 #7 0.000 N2 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.209 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.209
O1 #5 -0.570 O2 #6 -0.570 N1 #7 -0.661 N2 #8 -0.788
C1 #9 0.718 C2 #10 0.702 C3 #11 0.720 C4 #12 0.709
C5 #13 0.369 C6 #14 0.000 C7 #15 0.369 C8 #16 0.000
H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000
H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000
H82 #25 0.000 H83 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 14.86819
Bond Stretching 2.29521
Angle Bending 7.87683
Out-of-Plane Bending 0.19974
Stretch-Bend 0.44621
Bond Torsion
Rotatable Bonds 2.83032
Ring Bonds 0.00000
Total Torsion 2.83032
Nonbonded
vdW Repulsion 55.67966
vdW Attraction -35.18160
Net vdW 20.49805
Electrostatic -19.27817
RMS gradient = 2.91E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #9 12 3 0 1.759 1.715 0.044 0.432 3.449
CL2 #2 C2 #10 12 1 0 1.804 1.773 0.031 0.193 2.974
CL3 #3 C2 #10 12 1 0 1.796 1.773 0.023 0.112 2.974
CL4 #4 C4 #12 12 3 0 1.730 1.715 0.015 0.054 3.449
O1 #5 C1 #9 7 3 0 1.231 1.222 0.009 0.076 12.950
O2 #6 C3 #11 7 3 0 1.229 1.222 0.007 0.040 12.950
N1 #7 C3 #11 9 3 1 1.378 1.364 0.014 0.084 6.273
N1 #7 C4 #12 9 3 0 1.301 1.290 0.011 0.079 10.077
N2 #8 C4 #12 40 3 0 1.388 1.370 0.018 0.131 6.110
N2 #8 C5 #13 40 1 0 1.465 1.446 0.019 0.121 4.922
N2 #8 C7 #15 40 1 0 1.468 1.446 0.022 0.160 4.922
C1 #9 C2 #10 3 1 0 1.523 1.492 0.031 0.281 4.190
C2 #10 C3 #11 1 3 0 1.530 1.492 0.038 0.408 4.190
C5 #13 C6 #14 1 1 0 1.521 1.508 0.013 0.051 4.258
C5 #13 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #13 H52 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #14 H61 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #14 H62 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H63 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #15 C8 #16 1 1 0 1.521 1.508 0.013 0.049 4.258
C7 #15 H71 #22 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #15 H72 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #16 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #16 H82 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #16 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.2952
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 N1 #7 C4 3 9 3 1 119.414 111.488 7.926 1.566 1.204
C4 N2 #8 C5 3 40 1 0 124.580 118.319 6.261 0.827 1.007
C4 N2 #8 C7 3 40 1 0 120.106 118.319 1.787 0.070 1.007
C5 N2 #8 C7 1 40 1 0 115.292 113.703 1.589 0.058 1.064
CL1 C1 #9 O1 12 3 7 0 122.618 130.049 -7.431 1.253 0.984
CL1 C1 #9 C2 12 3 1 0 113.649 113.972 -0.323 0.002 1.007
O1 C1 #9 C2 7 3 1 0 123.702 124.410 -0.708 0.010 0.938
CL2 C2 #10 CL3 12 1 12 0 107.219 110.422 -3.203 0.252 1.096
CL2 C2 #10 C1 12 1 3 0 110.314 106.064 4.250 0.436 1.136
CL2 C2 #10 C3 12 1 3 0 107.830 106.064 1.766 0.077 1.136
CL3 C2 #10 C1 12 1 3 0 108.071 106.064 2.007 0.099 1.136
CL3 C2 #10 C3 12 1 3 0 111.358 106.064 5.294 0.672 1.136
C1 C2 #10 C3 3 1 3 0 111.951 111.746 0.205 0.001 0.974
O2 C3 #11 N1 7 3 9 1 122.014 127.084 -5.070 0.669 1.147
O2 C3 #11 C2 7 3 1 0 123.318 124.410 -1.092 0.025 0.938
N1 C3 #11 C2 9 3 1 1 114.488 115.132 -0.644 0.009 1.038
CL4 C4 #12 N1 12 3 9 0 121.478 118.046 3.432 0.266 1.056
CL4 C4 #12 N2 12 3 40 0 116.888 115.284 1.604 0.061 1.095
N1 C4 #12 N2 9 3 40 0 121.609 128.078 -6.469 0.809 0.844
N2 C5 #13 C6 40 1 1 0 110.657 108.678 1.979 0.096 1.130
N2 C5 #13 H51 40 1 5 0 110.074 109.870 0.204 0.001 0.719
N2 C5 #13 H52 40 1 5 0 111.634 109.870 1.764 0.048 0.719
C6 C5 #13 H51 1 1 5 0 108.727 110.549 -1.822 0.047 0.636
C6 C5 #13 H52 1 1 5 0 110.569 110.549 0.020 0.000 0.636
H51 C5 #13 H52 5 1 5 0 104.999 108.836 -3.837 0.171 0.516
C5 C6 #14 H61 1 1 5 0 111.663 110.549 1.114 0.017 0.636
C5 C6 #14 H62 1 1 5 0 110.224 110.549 -0.325 0.001 0.636
C5 C6 #14 H63 1 1 5 0 111.033 110.549 0.484 0.003 0.636
H61 C6 #14 H62 5 1 5 0 108.092 108.836 -0.744 0.006 0.516
H61 C6 #14 H63 5 1 5 0 107.627 108.836 -1.209 0.017 0.516
H62 C6 #14 H63 5 1 5 0 108.066 108.836 -0.770 0.007 0.516
N2 C7 #15 C8 40 1 1 0 110.646 108.678 1.968 0.095 1.130
N2 C7 #15 H71 40 1 5 0 110.763 109.870 0.893 0.012 0.719
N2 C7 #15 H72 40 1 5 0 110.385 109.870 0.515 0.004 0.719
C8 C7 #15 H71 1 1 5 0 110.041 110.549 -0.508 0.004 0.636
C8 C7 #15 H72 1 1 5 0 109.237 110.549 -1.312 0.024 0.636
H71 C7 #15 H72 5 1 5 0 105.645 108.836 -3.191 0.118 0.516
C7 C8 #16 H81 1 1 5 0 111.401 110.549 0.852 0.010 0.636
C7 C8 #16 H82 1 1 5 0 110.255 110.549 -0.294 0.001 0.636
C7 C8 #16 H83 1 1 5 0 111.106 110.549 0.557 0.004 0.636
H81 C8 #16 H82 5 1 5 0 108.072 108.836 -0.764 0.007 0.516
H81 C8 #16 H83 5 1 5 0 107.736 108.836 -1.100 0.014 0.516
H82 C8 #16 H83 5 1 5 0 108.144 108.836 -0.692 0.005 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8768
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 N1 #7 C4 3 9 3 1 119.414 7.926 0.014 0.083 0.300
C4 N1 #7 C3 3 9 3 1 119.414 7.926 0.011 0.063 0.300
C4 N2 #8 C5 3 40 1 0 124.580 6.261 0.018 0.083 0.300
C5 N2 #8 C4 1 40 3 0 124.580 6.261 0.019 0.089 0.300
C4 N2 #8 C7 3 40 1 0 120.106 1.787 0.018 0.024 0.300
C7 N2 #8 C4 1 40 3 0 120.106 1.787 0.022 0.029 0.300
C5 N2 #8 C7 1 40 1 0 115.292 1.589 0.019 0.023 0.300
C7 N2 #8 C5 1 40 1 0 115.292 1.589 0.022 0.026 0.300
CL1 C1 #9 O1 12 3 7 0 122.618 -7.431 0.044 -0.407 0.500
O1 C1 #9 CL1 7 3 12 0 122.618 -7.431 0.009 -0.051 0.300
CL1 C1 #9 C2 12 3 1 0 113.649 -0.323 0.044 -0.018 0.500
C2 C1 #9 CL1 1 3 12 0 113.649 -0.323 0.031 -0.008 0.300
O1 C1 #9 C2 7 3 1 0 123.702 -0.708 0.009 -0.014 0.856
C2 C1 #9 O1 1 3 7 0 123.702 -0.708 0.031 -0.009 0.154
CL2 C2 #10 CL3 12 1 12 0 107.219 -3.203 0.031 -0.127 0.508
CL3 C2 #10 CL2 12 1 12 0 107.219 -3.203 0.023 -0.096 0.508
CL2 C2 #10 C1 12 1 3 0 110.314 4.250 0.031 0.165 0.500
C1 C2 #10 CL2 3 1 12 0 110.314 4.250 0.031 0.101 0.300
CL2 C2 #10 C3 12 1 3 0 107.830 1.766 0.031 0.069 0.500
C3 C2 #10 CL2 3 1 12 0 107.830 1.766 0.038 0.051 0.300
CL3 C2 #10 C1 12 1 3 0 108.071 2.007 0.023 0.059 0.500
C1 C2 #10 CL3 3 1 12 0 108.071 2.007 0.031 0.048 0.300
CL3 C2 #10 C3 12 1 3 0 111.358 5.294 0.023 0.156 0.500
C3 C2 #10 CL3 3 1 12 0 111.358 5.294 0.038 0.152 0.300
C1 C2 #10 C3 3 1 3 0 111.951 0.205 0.031 0.005 0.300
C3 C2 #10 C1 3 1 3 0 111.951 0.205 0.038 0.006 0.300
O2 C3 #11 N1 7 3 9 2 122.014 -5.070 0.007 -0.025 0.300
N1 C3 #11 O2 9 3 7 2 122.014 -5.070 0.014 -0.053 0.300
O2 C3 #11 C2 7 3 1 0 123.318 -1.092 0.007 -0.015 0.856
C2 C3 #11 O2 1 3 7 0 123.318 -1.092 0.038 -0.016 0.154
N1 C3 #11 C2 9 3 1 2 114.488 -0.644 0.014 -0.007 0.300
C2 C3 #11 N1 1 3 9 2 114.488 -0.644 0.038 -0.019 0.300
CL4 C4 #12 N1 12 3 9 0 121.478 3.432 0.015 0.064 0.500
N1 C4 #12 CL4 9 3 12 0 121.478 3.432 0.011 0.027 0.300
CL4 C4 #12 N2 12 3 40 0 116.888 1.604 0.015 0.030 0.500
N2 C4 #12 CL4 40 3 12 0 116.888 1.604 0.018 0.021 0.300
N1 C4 #12 N2 9 3 40 0 121.609 -6.469 0.011 -0.116 0.680
N2 C4 #12 N1 40 3 9 0 121.609 -6.469 0.018 -0.074 0.260
N2 C5 #13 C6 40 1 1 0 110.657 1.979 0.019 0.028 0.300
C6 C5 #13 N2 1 1 40 0 110.657 1.979 0.013 0.020 0.300
N2 C5 #13 H51 40 1 5 0 110.074 0.204 0.019 0.003 0.335
H51 C5 #13 N2 5 1 40 0 110.074 0.204 0.004 0.000 0.023
N2 C5 #13 H52 40 1 5 0 111.634 1.764 0.019 0.028 0.335
H52 C5 #13 N2 5 1 40 0 111.634 1.764 0.002 0.000 0.023
C6 C5 #13 H51 1 1 5 0 108.727 -1.822 0.013 -0.014 0.227
H51 C5 #13 C6 5 1 1 0 108.727 -1.822 0.004 -0.001 0.070
C6 C5 #13 H52 1 1 5 0 110.569 0.020 0.013 0.000 0.227
H52 C5 #13 C6 5 1 1 0 110.569 0.020 0.002 0.000 0.070
H51 C5 #13 H52 5 1 5 0 104.999 -3.837 0.004 -0.005 0.115
H52 C5 #13 H51 5 1 5 0 104.999 -3.837 0.002 -0.002 0.115
C5 C6 #14 H61 1 1 5 0 111.663 1.114 0.013 0.008 0.227
H61 C6 #14 C5 5 1 1 0 111.663 1.114 0.001 0.000 0.070
C5 C6 #14 H62 1 1 5 0 110.224 -0.325 0.013 -0.002 0.227
H62 C6 #14 C5 5 1 1 0 110.224 -0.325 0.001 0.000 0.070
C5 C6 #14 H63 1 1 5 0 111.033 0.484 0.013 0.004 0.227
H63 C6 #14 C5 5 1 1 0 111.033 0.484 0.002 0.000 0.070
H61 C6 #14 H62 5 1 5 0 108.092 -0.744 0.001 0.000 0.115
H62 C6 #14 H61 5 1 5 0 108.092 -0.744 0.001 0.000 0.115
H61 C6 #14 H63 5 1 5 0 107.627 -1.209 0.001 0.000 0.115
H63 C6 #14 H61 5 1 5 0 107.627 -1.209 0.002 -0.001 0.115
H62 C6 #14 H63 5 1 5 0 108.066 -0.770 0.001 0.000 0.115
H63 C6 #14 H62 5 1 5 0 108.066 -0.770 0.002 0.000 0.115
N2 C7 #15 C8 40 1 1 0 110.646 1.968 0.022 0.032 0.300
C8 C7 #15 N2 1 1 40 0 110.646 1.968 0.013 0.019 0.300
N2 C7 #15 H71 40 1 5 0 110.763 0.893 0.022 0.016 0.335
H71 C7 #15 N2 5 1 40 0 110.763 0.893 0.003 0.000 0.023
N2 C7 #15 H72 40 1 5 0 110.385 0.515 0.022 0.009 0.335
H72 C7 #15 N2 5 1 40 0 110.385 0.515 0.004 0.000 0.023
C8 C7 #15 H71 1 1 5 0 110.041 -0.508 0.013 -0.004 0.227
H71 C7 #15 C8 5 1 1 0 110.041 -0.508 0.003 0.000 0.070
C8 C7 #15 H72 1 1 5 0 109.237 -1.312 0.013 -0.010 0.227
H72 C7 #15 C8 5 1 1 0 109.237 -1.312 0.004 -0.001 0.070
H71 C7 #15 H72 5 1 5 0 105.645 -3.191 0.003 -0.003 0.115
H72 C7 #15 H71 5 1 5 0 105.645 -3.191 0.004 -0.004 0.115
C7 C8 #16 H81 1 1 5 0 111.401 0.852 0.013 0.006 0.227
H81 C8 #16 C7 5 1 1 0 111.401 0.852 0.002 0.000 0.070
C7 C8 #16 H82 1 1 5 0 110.255 -0.294 0.013 -0.002 0.227
H82 C8 #16 C7 5 1 1 0 110.255 -0.294 0.001 0.000 0.070
C7 C8 #16 H83 1 1 5 0 111.106 0.557 0.013 0.004 0.227
H83 C8 #16 C7 5 1 1 0 111.106 0.557 0.002 0.000 0.070
H81 C8 #16 H82 5 1 5 0 108.072 -0.764 0.002 0.000 0.115
H82 C8 #16 H81 5 1 5 0 108.072 -0.764 0.001 0.000 0.115
H81 C8 #16 H83 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115
H83 C8 #16 H81 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115
H82 C8 #16 H83 5 1 5 0 108.144 -0.692 0.001 0.000 0.115
H83 C8 #16 H82 5 1 5 0 108.144 -0.692 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4462
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N2 C5 C7 #15 3 40 1 1 -1.561 0.000 -0.005
C4 N2 C7 C5 #13 3 40 1 1 1.486 0.000 -0.005
C5 N2 C7 C4 #12 1 40 1 3 -1.422 0.000 -0.005
CL1 C1 O1 C2 #10 12 3 7 1 -1.778 0.009 0.130
CL1 C1 C2 O1 #5 12 3 1 7 1.635 0.008 0.130
O1 C1 C2 CL1 #1 7 3 1 12 -1.800 0.009 0.130
O2 C3 N1 C2 #10 7 3 9 1 -4.308 0.053 0.130
O2 C3 C2 N1 #7 7 3 1 9 4.371 0.054 0.130
N1 C3 C2 O2 #6 9 3 1 7 -4.013 0.046 0.130
CL4 C4 N1 N2 #8 12 3 9 40 -1.603 0.007 0.130
CL4 C4 N2 N1 #7 12 3 40 9 1.533 0.007 0.130
N1 C4 N2 CL4 #4 9 3 40 12 -1.606 0.007 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1997
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #9 C2 #10 CL2 12 3 1 12 0 170.808 0.027 0.000 0.400 0.300
CL1 C1 #9 C2 #10 CL3 12 3 1 12 0 -72.266 0.393 0.000 0.400 0.300
CL1 C1 #9 C2 #10 C3 12 3 1 3 0 50.727 0.257 0.000 0.400 0.300
CL2 C2 #10 C1 #9 O1 12 1 3 7 0 -11.156 0.382 0.000 0.400 0.400
CL2 C2 #10 C3 #11 O2 12 1 3 7 0 119.829 0.701 0.000 0.400 0.400
CL2 C2 #10 C3 #11 N1 12 1 3 9 2 -64.976 0.416 0.000 0.500 0.350
CL3 C2 #10 C1 #9 O1 12 1 3 7 0 105.769 0.717 0.000 0.400 0.400
CL3 C2 #10 C3 #11 O2 12 1 3 7 0 2.462 0.399 0.000 0.400 0.400
CL3 C2 #10 C3 #11 N1 12 1 3 9 2 177.658 0.002 0.000 0.500 0.350
CL4 C4 #12 N1 #7 C3 12 3 9 3 0 -3.192 0.050 0.000 16.000 0.000
CL4 C4 #12 N2 #8 C5 12 3 40 1 0 2.423 0.007 0.000 3.900 0.000
CL4 C4 #12 N2 #8 C7 12 3 40 1 0 -179.382 0.000 0.000 3.900 0.000
O1 C1 #9 C2 #10 C3 7 3 1 3 0 -131.238 0.593 0.000 0.400 0.400
O2 C3 #11 N1 #7 C4 7 3 9 3 1 -66.373 1.511 0.000 1.800 0.000
O2 C3 #11 C2 #10 C1 7 3 1 3 0 -118.649 0.708 0.000 0.400 0.400
N1 C3 #11 C2 #10 C1 9 3 1 3 2 56.546 0.351 0.000 0.500 0.350
N1 C4 #12 N2 #8 C5 9 3 40 1 0 -179.377 0.000 0.000 3.900 0.000
N1 C4 #12 N2 #8 C7 9 3 40 1 0 -1.182 0.002 0.000 3.900 0.000
N2 C4 #12 N1 #7 C3 40 3 9 3 0 178.691 0.008 0.000 16.000 0.000
N2 C5 #13 C6 #14 H61 40 1 1 5 0 60.588 0.000 0.000 0.000 0.300
N2 C5 #13 C6 #14 H62 40 1 1 5 0 -179.251 0.000 0.000 0.000 0.300
N2 C5 #13 C6 #14 H63 40 1 1 5 0 -59.532 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H81 40 1 1 5 0 60.824 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H82 40 1 1 5 0 -179.191 0.000 0.000 0.000 0.300
N2 C7 #15 C8 #16 H83 40 1 1 5 0 -59.308 0.000 0.000 0.000 0.300
C2 C3 #11 N1 #7 C4 1 3 9 3 1 118.362 1.394 0.000 1.800 0.000
C4 N2 #8 C5 #13 C6 3 40 1 1 0 -87.969 0.112 0.000 0.000 0.250
C4 N2 #8 C5 #13 H51 3 40 1 5 0 151.827 0.113 0.000 0.000 0.250
C4 N2 #8 C5 #13 H52 3 40 1 5 0 35.636 0.089 0.000 0.000 0.250
C4 N2 #8 C7 #15 C8 3 40 1 1 0 -84.522 0.090 0.000 0.000 0.250
C4 N2 #8 C7 #15 H71 3 40 1 5 0 37.788 0.075 0.000 0.000 0.250
C4 N2 #8 C7 #15 H72 3 40 1 5 0 154.439 0.096 0.000 0.000 0.250
C5 N2 #8 C7 #15 C8 1 40 1 1 0 93.834 0.150 0.000 0.000 0.250
C5 N2 #8 C7 #15 H71 1 40 1 5 0 -143.856 0.165 0.000 0.000 0.250
C5 N2 #8 C7 #15 H72 1 40 1 5 0 -27.205 0.143 0.000 0.000 0.250
C6 C5 #13 N2 #8 C7 1 1 40 1 0 93.758 0.149 0.000 0.000 0.250
C7 N2 #8 C5 #13 H51 1 40 1 5 0 -26.446 0.148 0.000 0.000 0.250
C7 N2 #8 C5 #13 H52 1 40 1 5 0 -142.637 0.172 0.000 0.000 0.250
H51 C5 #13 C6 #14 H61 5 1 1 5 0 -178.406 0.000 0.284 -1.386 0.314
H51 C5 #13 C6 #14 H62 5 1 1 5 0 -58.245 -0.785 0.284 -1.386 0.314
H51 C5 #13 C6 #14 H63 5 1 1 5 0 61.474 -0.860 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H61 5 1 1 5 0 -63.628 -0.905 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H62 5 1 1 5 0 56.533 -0.742 0.284 -1.386 0.314
H52 C5 #13 C6 #14 H63 5 1 1 5 0 176.251 -0.003 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H81 5 1 1 5 0 -61.907 -0.869 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H82 5 1 1 5 0 58.078 -0.781 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H83 5 1 1 5 0 177.961 -0.001 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H81 5 1 1 5 0 -177.459 -0.001 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H82 5 1 1 5 0 -57.474 -0.766 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H83 5 1 1 5 0 62.409 -0.880 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 2.8303
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
4.050 20.498 55.680 -35.182 -19.278 2.830
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL2 #2 CL1 #1 4.358 -0.243 0.121 -0.364 3.425 4.089 0.276
CL3 #3 CL1 #1 3.406 0.737 2.550 -1.813 4.368 4.089 0.276
CL4 #4 CL2 #2 3.739 -0.143 0.847 -0.990 5.312 4.089 0.276
CL4 #4 CL3 #3 5.005 -0.127 0.019 -0.146 3.982 4.089 0.276
O1 #5 CL2 #2 2.922 1.677 3.198 -1.521 13.853 3.845 0.128
O1 #5 CL3 #3 3.543 -0.080 0.358 -0.438 11.457 3.845 0.128
O2 #6 CL1 #1 3.626 -0.107 0.269 -0.377 10.762 3.845 0.128
O2 #6 CL2 #2 3.655 -0.114 0.243 -0.357 11.111 3.845 0.128
O2 #6 CL3 #3 2.932 1.598 3.085 -1.487 13.806 3.845 0.128
O2 #6 CL4 #4 3.061 0.828 1.956 -1.127 12.715 3.845 0.128
N1 #7 CL1 #1 3.507 0.007 0.604 -0.597 12.896 3.952 0.137
N1 #7 CL2 #2 3.121 1.012 2.281 -1.269 15.055 3.952 0.137
N1 #7 CL3 #3 4.020 -0.135 0.110 -0.246 11.731 3.952 0.137
N1 #7 O1 #5 3.730 -0.070 0.055 -0.126 33.100 3.655 0.072
N2 #8 CL2 #2 4.585 -0.090 0.023 -0.113 16.377 3.995 0.139
N2 #8 O2 #6 4.229 -0.047 0.013 -0.060 34.863 3.717 0.070
C1 #9 O2 #6 3.484 -0.042 0.180 -0.222 -28.840 3.776 0.066
C1 #9 N1 #7 2.958 0.900 1.716 -0.816 -39.297 3.892 0.069
C2 #10 CL4 #4 3.938 -0.135 0.175 -0.309 -12.216 4.017 0.136
C3 #11 CL1 #1 3.092 1.602 3.141 -1.539 -11.928 4.038 0.136
C3 #11 CL4 #4 2.895 3.701 6.048 -2.347 -12.728 4.038 0.136
C3 #11 O1 #5 3.564 -0.055 0.136 -0.192 -28.284 3.776 0.066
C3 #11 N2 #8 3.604 -0.037 0.212 -0.249 -38.683 3.938 0.070
C4 #12 CL1 #1 4.808 -0.073 0.014 -0.087 -10.129 4.038 0.136
C4 #12 CL2 #2 3.566 0.024 0.638 -0.614 -18.884 4.038 0.136
C4 #12 CL3 #3 4.923 -0.064 0.010 -0.074 -13.729 4.038 0.136
C4 #12 O2 #6 2.922 0.661 1.352 -0.691 -33.862 3.776 0.066
C4 #12 C1 #9 4.143 -0.064 0.041 -0.105 40.320 3.984 0.068
C4 #12 C2 #10 3.428 0.055 0.403 -0.347 35.645 3.961 0.068
C5 #13 CL4 #4 3.021 2.043 3.765 -1.722 -6.257 4.017 0.136
C5 #13 N1 #7 3.710 -0.065 0.117 -0.182 -16.159 3.867 0.069
C6 #14 CL4 #4 3.538 0.034 0.655 -0.622 0.000 4.017 0.136
C6 #14 N1 #7 4.452 -0.044 0.011 -0.055 0.000 3.867 0.069
C6 #14 C4 #12 3.316 0.160 0.591 -0.431 0.000 3.961 0.068
C7 #15 CL4 #4 4.044 -0.136 0.125 -0.260 -4.692 4.017 0.136
C7 #15 N1 #7 2.810 1.601 2.693 -1.092 -21.244 3.867 0.069
C7 #15 C3 #11 4.188 -0.061 0.033 -0.094 20.826 3.961 0.068
C7 #15 C6 #14 3.308 0.147 0.568 -0.421 0.000 3.938 0.068
C8 #16 CL4 #4 4.753 -0.075 0.015 -0.090 0.000 4.017 0.136
C8 #16 N1 #7 3.361 0.045 0.391 -0.345 0.000 3.867 0.069
C8 #16 C4 #12 3.230 0.285 0.795 -0.510 0.000 3.961 0.068
C8 #16 C5 #13 3.309 0.146 0.566 -0.421 0.000 3.938 0.068
C8 #16 C6 #14 4.495 -0.045 0.012 -0.057 0.000 3.938 0.068
H51 #17 CL4 #4 4.038 -0.043 0.018 -0.061 0.000 3.713 0.053
H51 #17 C4 #12 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027
H51 #17 C7 #15 2.543 0.895 1.424 -0.529 0.000 3.599 0.028
H51 #17 C8 #16 3.065 0.041 0.201 -0.160 0.000 3.599 0.028
H52 #18 CL4 #4 2.674 1.351 2.228 -0.877 0.000 3.713 0.053
H52 #18 C4 #12 2.740 0.398 0.739 -0.341 0.000 3.633 0.027
H52 #18 C7 #15 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H61 #19 CL4 #4 3.022 0.229 0.629 -0.401 0.000 3.713 0.053
H61 #19 N2 #8 2.740 0.329 0.655 -0.326 0.000 3.563 0.030
H61 #19 C4 #12 3.145 0.022 0.163 -0.140 0.000 3.633 0.027
H61 #19 C7 #15 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028
H61 #19 H51 #17 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H61 #19 H52 #18 2.548 0.025 0.141 -0.117 0.000 2.970 0.022
H62 #20 N2 #8 3.404 -0.027 0.053 -0.080 0.000 3.563 0.030
H62 #20 H51 #17 2.466 0.062 0.206 -0.144 0.000 2.970 0.022
H62 #20 H52 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H63 #21 N2 #8 2.723 0.360 0.699 -0.340 0.000 3.563 0.030
H63 #21 C4 #12 3.714 -0.027 0.021 -0.047 0.000 3.633 0.027
H63 #21 C7 #15 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H63 #21 H51 #17 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H63 #21 H52 #18 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022
H71 #22 N1 #7 2.544 0.691 1.171 -0.480 0.000 3.489 0.031
H71 #22 C3 #11 3.851 -0.025 0.013 -0.037 0.000 3.633 0.027
H71 #22 C4 #12 2.657 0.587 1.002 -0.415 0.000 3.633 0.027
H71 #22 C5 #13 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028
H72 #23 C4 #12 3.348 -0.017 0.077 -0.094 0.000 3.633 0.027
H72 #23 C5 #13 2.553 0.857 1.374 -0.516 0.000 3.599 0.028
H72 #23 C6 #14 3.068 0.040 0.198 -0.158 0.000 3.599 0.028
H72 #23 H51 #17 2.328 0.178 0.388 -0.209 0.000 2.970 0.022
H72 #23 H63 #21 2.602 0.009 0.111 -0.102 0.000 2.970 0.022
H81 #24 N1 #7 2.886 0.097 0.311 -0.214 0.000 3.489 0.031
H81 #24 N2 #8 2.739 0.330 0.657 -0.327 0.000 3.563 0.030
H81 #24 C4 #12 3.031 0.070 0.249 -0.178 0.000 3.633 0.027
H81 #24 C5 #13 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028
H81 #24 H71 #22 2.526 0.033 0.156 -0.124 0.000 2.970 0.022
H81 #24 H72 #23 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #25 N2 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H82 #25 H71 #22 2.485 0.052 0.189 -0.138 0.000 2.970 0.022
H82 #25 H72 #23 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
H83 #26 N2 #8 2.723 0.359 0.698 -0.339 0.000 3.563 0.030
H83 #26 C4 #12 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027
H83 #26 C5 #13 3.108 0.025 0.171 -0.146 0.000 3.599 0.028
H83 #26 H51 #17 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H83 #26 H71 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H83 #26 H72 #23 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE 981051410
New Structure Name/Conformational Index: DIDYOE
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 O=CO
O5 #5 OC=O N2 #6 N=C C3 #7 C=N C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 COO
C9 #13 CR H2 #14 HOR H3 #15 HOR H31 #16 HC
H41 #17 HC H42 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7
O5 #5 6 N2 #6 9 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 3
C9 #13 1 H2 #14 21 H3 #15 21 H31 #16 5
H41 #17 5 H42 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H91 #22 5 H92 #23 5 H93 #24 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
O5 #5 0.000 N2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H31 #16 0.000
H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.217 O2 #2 -0.680 O3 #3 -0.680 O4 #4 -0.570
O5 #5 -0.430 N2 #6 -0.513 C3 #7 0.329 C4 #8 0.061
C5 #9 0.280 C6 #10 0.280 C7 #11 0.341 C8 #12 0.659
C9 #13 0.280 H2 #14 0.400 H3 #15 0.400 H31 #16 0.060
H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 60.09140
Bond Stretching 1.91734
Angle Bending 5.78356
Out-of-Plane Bending 0.10630
Stretch-Bend 0.39606
Bond Torsion
Rotatable Bonds 3.36384
Ring Bonds 4.01377
Total Torsion 7.37761
Nonbonded
vdW Repulsion 32.74163
vdW Attraction -19.98768
Net vdW 12.75395
Electrostatic 31.75659
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N2 #6 6 9 0 1.415 1.395 0.020 0.127 4.491
O1 #1 C5 #9 6 1 0 1.436 1.418 0.018 0.116 5.047
O2 #2 C6 #10 6 1 0 1.441 1.418 0.023 0.186 5.047
O2 #2 H2 #14 6 21 0 0.981 0.972 0.009 0.042 7.794
O3 #3 C7 #11 6 1 0 1.438 1.418 0.020 0.140 5.047
O3 #3 H3 #15 6 21 0 0.978 0.972 0.006 0.019 7.794
O4 #4 C8 #12 7 3 0 1.223 1.222 0.001 0.001 12.950
O5 #5 C8 #12 6 3 0 1.370 1.355 0.015 0.089 5.801
O5 #5 C9 #13 6 1 0 1.429 1.418 0.011 0.043 5.047
N2 #6 C3 #7 9 3 0 1.289 1.290 -0.001 0.001 10.077
C3 #7 C4 #8 3 1 0 1.478 1.492 -0.014 0.057 4.190
C3 #7 H31 #16 3 5 0 1.099 1.101 -0.002 0.002 4.650
C4 #8 C5 #9 1 1 0 1.514 1.508 0.006 0.010 4.258
C4 #8 H41 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766
C4 #8 H42 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 C6 #10 1 1 0 1.540 1.508 0.032 0.296 4.258
C5 #9 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #10 C7 #11 1 1 0 1.538 1.508 0.030 0.261 4.258
C6 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #11 C8 #12 1 3 0 1.535 1.492 0.043 0.519 4.190
C7 #11 H7 #21 1 5 0 1.095 1.093 0.002 0.002 4.766
C9 #13 H91 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #13 H92 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #13 H93 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.9173
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O1 #1 C5 9 6 1 0 107.905 106.496 1.409 0.070 1.628
C6 O2 #2 H2 1 6 21 0 105.280 106.503 -1.223 0.026 0.793
C7 O3 #3 H3 1 6 21 0 105.546 106.503 -0.957 0.016 0.793
C8 O5 #5 C9 3 6 1 0 113.748 108.055 5.693 0.630 0.923
O1 N2 #6 C3 6 9 3 0 106.702 106.872 -0.170 0.001 1.579
N2 C3 #7 C4 9 3 1 0 115.592 119.788 -4.196 0.389 0.978
N2 C3 #7 H31 9 3 5 0 123.464 119.491 3.973 0.210 0.623
C4 C3 #7 H31 1 3 5 0 120.897 117.280 3.617 0.226 0.808
C3 C4 #8 C5 3 1 1 0 98.232 107.517 -9.285 1.564 0.777
C3 C4 #8 H41 3 1 5 0 112.112 108.385 3.727 0.193 0.650
C3 C4 #8 H42 3 1 5 0 108.192 108.385 -0.193 0.001 0.650
C5 C4 #8 H41 1 1 5 0 115.198 110.549 4.649 0.292 0.636
C5 C4 #8 H42 1 1 5 0 112.676 110.549 2.127 0.062 0.636
H41 C4 #8 H42 5 1 5 0 109.803 108.836 0.967 0.011 0.516
O1 C5 #9 C4 6 1 1 0 104.593 108.133 -3.540 0.279 0.992
O1 C5 #9 C6 6 1 1 0 109.999 108.133 1.866 0.075 0.992
O1 C5 #9 H5 6 1 5 0 109.174 108.577 0.597 0.006 0.781
C4 C5 #9 C6 1 1 1 0 113.246 109.608 3.638 0.241 0.851
C4 C5 #9 H5 1 1 5 0 109.564 110.549 -0.985 0.014 0.636
C6 C5 #9 H5 1 1 5 0 110.083 110.549 -0.466 0.003 0.636
O2 C6 #10 C5 6 1 1 0 108.424 108.133 0.291 0.002 0.992
O2 C6 #10 C7 6 1 1 0 109.174 108.133 1.041 0.023 0.992
O2 C6 #10 H6 6 1 5 0 107.912 108.577 -0.665 0.008 0.781
C5 C6 #10 C7 1 1 1 0 111.310 109.608 1.702 0.053 0.851
C5 C6 #10 H6 1 1 5 0 109.447 110.549 -1.102 0.017 0.636
C7 C6 #10 H6 1 1 5 0 110.486 110.549 -0.063 0.000 0.636
O3 C7 #11 C6 6 1 1 0 107.475 108.133 -0.658 0.009 0.992
O3 C7 #11 C8 6 1 3 0 113.203 104.112 9.091 0.896 0.528
O3 C7 #11 H7 6 1 5 0 107.907 108.577 -0.670 0.008 0.781
C6 C7 #11 C8 1 1 3 0 110.368 107.517 2.851 0.136 0.777
C6 C7 #11 H7 1 1 5 0 111.943 110.549 1.394 0.027 0.636
C8 C7 #11 H7 3 1 5 0 105.992 108.385 -2.393 0.083 0.650
O4 C8 #12 O5 7 3 6 0 124.753 124.425 0.328 0.003 1.155
O4 C8 #12 C7 7 3 1 0 125.700 124.410 1.290 0.034 0.938
O5 C8 #12 C7 6 3 1 0 109.474 109.716 -0.242 0.001 1.043
O5 C9 #13 H91 6 1 5 0 108.012 108.577 -0.565 0.005 0.781
O5 C9 #13 H92 6 1 5 0 110.555 108.577 1.978 0.066 0.781
O5 C9 #13 H93 6 1 5 0 110.435 108.577 1.858 0.058 0.781
H91 C9 #13 H92 5 1 5 0 108.438 108.836 -0.398 0.002 0.516
H91 C9 #13 H93 5 1 5 0 108.470 108.836 -0.366 0.002 0.516
H92 C9 #13 H93 5 1 5 0 110.840 108.836 2.004 0.045 0.516
TOTAL ANGLE STRAIN ENERGY = 5.7836
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O1 #1 C5 9 6 1 0 107.905 1.409 0.020 0.021 0.300
C5 O1 #1 N2 1 6 9 0 107.905 1.409 0.018 0.019 0.300
C6 O2 #2 H2 1 6 21 0 105.280 -1.223 0.023 -0.018 0.256
H2 O2 #2 C6 21 6 1 0 105.280 -1.223 0.009 -0.004 0.143
C7 O3 #3 H3 1 6 21 0 105.546 -0.957 0.020 -0.012 0.256
H3 O3 #3 C7 21 6 1 0 105.546 -0.957 0.006 -0.002 0.143
C8 O5 #5 C9 3 6 1 0 113.748 5.693 0.015 0.053 0.252
C9 O5 #5 C8 1 6 3 0 113.748 5.693 0.011 -0.024 -0.153
O1 N2 #6 C3 6 9 3 0 106.702 -0.170 0.020 -0.003 0.300
C3 N2 #6 O1 3 9 6 0 106.702 -0.170 -0.001 0.000 0.300
N2 C3 #7 C4 9 3 1 0 115.592 -4.196 -0.001 0.003 0.300
C4 C3 #7 N2 1 3 9 0 115.592 -4.196 -0.014 0.043 0.300
N2 C3 #7 H31 9 3 5 0 123.464 3.973 -0.001 -0.007 0.669
H31 C3 #7 N2 5 3 9 0 123.464 3.973 -0.002 -0.001 0.037
C4 C3 #7 H31 1 3 5 0 120.897 3.617 -0.014 -0.040 0.321
H31 C3 #7 C4 5 3 1 0 120.897 3.617 -0.002 -0.004 0.183
C3 C4 #8 C5 3 1 1 0 98.232 -9.285 -0.014 0.029 0.092
C5 C4 #8 C3 1 1 3 0 98.232 -9.285 0.006 -0.028 0.211
C3 C4 #8 H41 3 1 5 0 112.112 3.727 -0.014 -0.020 0.157
H41 C4 #8 C3 5 1 3 0 112.112 3.727 -0.002 -0.002 0.115
C3 C4 #8 H42 3 1 5 0 108.192 -0.193 -0.014 0.001 0.157
H42 C4 #8 C3 5 1 3 0 108.192 -0.193 0.001 0.000 0.115
C5 C4 #8 H41 1 1 5 0 115.198 4.649 0.006 0.015 0.227
H41 C4 #8 C5 5 1 1 0 115.198 4.649 -0.002 -0.002 0.070
C5 C4 #8 H42 1 1 5 0 112.676 2.127 0.006 0.007 0.227
H42 C4 #8 C5 5 1 1 0 112.676 2.127 0.001 0.000 0.070
H41 C4 #8 H42 5 1 5 0 109.803 0.967 -0.002 -0.001 0.115
H42 C4 #8 H41 5 1 5 0 109.803 0.967 0.001 0.000 0.115
O1 C5 #9 C4 6 1 1 0 104.593 -3.540 0.018 -0.068 0.417
C4 C5 #9 O1 1 1 6 0 104.593 -3.540 0.006 -0.009 0.173
O1 C5 #9 C6 6 1 1 0 109.999 1.866 0.018 0.036 0.417
C6 C5 #9 O1 1 1 6 0 109.999 1.866 0.032 0.026 0.173
O1 C5 #9 H5 6 1 5 0 109.174 0.597 0.018 0.012 0.436
H5 C5 #9 O1 5 1 6 0 109.174 0.597 0.003 0.000 0.013
C4 C5 #9 C6 1 1 1 0 113.246 3.638 0.006 0.011 0.206
C6 C5 #9 C4 1 1 1 0 113.246 3.638 0.032 0.060 0.206
C4 C5 #9 H5 1 1 5 0 109.564 -0.985 0.006 -0.003 0.227
H5 C5 #9 C4 5 1 1 0 109.564 -0.985 0.003 -0.001 0.070
C6 C5 #9 H5 1 1 5 0 110.083 -0.466 0.032 -0.009 0.227
H5 C5 #9 C6 5 1 1 0 110.083 -0.466 0.003 0.000 0.070
O2 C6 #10 C5 6 1 1 0 108.424 0.291 0.023 0.007 0.417
C5 C6 #10 O2 1 1 6 0 108.424 0.291 0.032 0.004 0.173
O2 C6 #10 C7 6 1 1 0 109.174 1.041 0.023 0.025 0.417
C7 C6 #10 O2 1 1 6 0 109.174 1.041 0.030 0.014 0.173
O2 C6 #10 H6 6 1 5 0 107.912 -0.665 0.023 -0.017 0.436
H6 C6 #10 O2 5 1 6 0 107.912 -0.665 0.003 0.000 0.013
C5 C6 #10 C7 1 1 1 0 111.310 1.702 0.032 0.028 0.206
C7 C6 #10 C5 1 1 1 0 111.310 1.702 0.030 0.026 0.206
C5 C6 #10 H6 1 1 5 0 109.447 -1.102 0.032 -0.020 0.227
H6 C6 #10 C5 5 1 1 0 109.447 -1.102 0.003 -0.001 0.070
C7 C6 #10 H6 1 1 5 0 110.486 -0.063 0.030 -0.001 0.227
H6 C6 #10 C7 5 1 1 0 110.486 -0.063 0.003 0.000 0.070
O3 C7 #11 C6 6 1 1 0 107.475 -0.658 0.020 -0.014 0.417
C6 C7 #11 O3 1 1 6 0 107.475 -0.658 0.030 -0.009 0.173
O3 C7 #11 C8 6 1 3 0 113.203 9.091 0.020 0.208 0.456
C8 C7 #11 O3 3 1 6 0 113.203 9.091 0.043 -0.036 -0.036
O3 C7 #11 H7 6 1 5 0 107.907 -0.670 0.020 -0.015 0.436
H7 C7 #11 O3 5 1 6 0 107.907 -0.670 0.002 0.000 0.013
C6 C7 #11 C8 1 1 3 0 110.368 2.851 0.030 0.045 0.211
C8 C7 #11 C6 3 1 1 0 110.368 2.851 0.043 0.029 0.092
C6 C7 #11 H7 1 1 5 0 111.943 1.394 0.030 0.024 0.227
H7 C7 #11 C6 5 1 1 0 111.943 1.394 0.002 0.001 0.070
C8 C7 #11 H7 3 1 5 0 105.992 -2.393 0.043 -0.041 0.157
H7 C7 #11 C8 5 1 3 0 105.992 -2.393 0.002 -0.002 0.115
O4 C8 #12 O5 7 3 6 0 124.753 0.328 0.001 0.000 0.578
O5 C8 #12 O4 6 3 7 0 124.753 0.328 0.015 0.006 0.494
O4 C8 #12 C7 7 3 1 0 125.700 1.290 0.001 0.002 0.856
C7 C8 #12 O4 1 3 7 0 125.700 1.290 0.043 0.022 0.154
O5 C8 #12 C7 6 3 1 0 109.474 -0.242 0.015 -0.007 0.732
C7 C8 #12 O5 1 3 6 0 109.474 -0.242 0.043 -0.009 0.338
O5 C9 #13 H91 6 1 5 0 108.012 -0.565 0.011 -0.007 0.436
H91 C9 #13 O5 5 1 6 0 108.012 -0.565 0.000 0.000 0.013
O5 C9 #13 H92 6 1 5 0 110.555 1.978 0.011 0.024 0.436
H92 C9 #13 O5 5 1 6 0 110.555 1.978 0.002 0.000 0.013
O5 C9 #13 H93 6 1 5 0 110.435 1.858 0.011 0.022 0.436
H93 C9 #13 O5 5 1 6 0 110.435 1.858 0.001 0.000 0.013
H91 C9 #13 H92 5 1 5 0 108.438 -0.398 0.000 0.000 0.115
H92 C9 #13 H91 5 1 5 0 108.438 -0.398 0.002 0.000 0.115
H91 C9 #13 H93 5 1 5 0 108.470 -0.366 0.000 0.000 0.115
H93 C9 #13 H91 5 1 5 0 108.470 -0.366 0.001 0.000 0.115
H92 C9 #13 H93 5 1 5 0 110.840 2.004 0.002 0.001 0.115
H93 C9 #13 H92 5 1 5 0 110.840 2.004 0.001 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3961
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 C3 C4 H31 #16 9 3 1 5 2.076 0.012 0.130
N2 C3 H31 C4 #8 9 3 5 1 -2.244 0.014 0.130
C4 C3 H31 N2 #6 1 3 5 9 2.182 0.014 0.130
O4 C8 O5 C7 #11 7 3 6 1 2.772 0.024 0.141
O4 C8 C7 O5 #5 7 3 1 6 -2.805 0.024 0.141
O5 C8 C7 O4 #4 6 3 1 7 2.416 0.018 0.141
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1063
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N2 #6 C3 #7 C4 6 9 3 1 5 -0.475 0.001 0.000 12.000 0.000
O1 N2 #6 C3 #7 H31 6 9 3 5 0 -177.987 0.020 0.000 16.000 0.000
O1 C5 #9 C4 #8 C3 6 1 1 3 5 -23.965 1.042 0.200 -0.800 1.500
O1 C5 #9 C4 #8 H41 6 1 1 5 0 -143.201 0.508 -0.654 1.072 0.279
O1 C5 #9 C4 #8 H42 6 1 1 5 0 89.758 0.881 -0.654 1.072 0.279
O1 C5 #9 C6 #10 O2 6 1 1 6 0 -179.414 0.000 0.408 1.397 0.961
O1 C5 #9 C6 #10 C7 6 1 1 1 0 -59.313 0.780 -0.688 1.757 0.477
O1 C5 #9 C6 #10 H6 6 1 1 5 0 63.107 0.380 -0.654 1.072 0.279
O2 C6 #10 C5 #9 C4 6 1 1 1 0 63.960 0.928 -0.688 1.757 0.477
O2 C6 #10 C5 #9 H5 6 1 1 5 0 -59.070 0.294 -0.654 1.072 0.279
O2 C6 #10 C7 #11 O3 6 1 1 6 0 44.656 1.186 0.408 1.397 0.961
O2 C6 #10 C7 #11 C8 6 1 1 3 0 -79.225 -0.431 -0.679 -0.029 0.000
O2 C6 #10 C7 #11 H7 6 1 1 5 0 162.974 0.129 -0.654 1.072 0.279
O3 C7 #11 C6 #10 C5 6 1 1 1 0 -75.001 1.276 -0.688 1.757 0.477
O3 C7 #11 C6 #10 H6 6 1 1 5 0 163.180 0.126 -0.654 1.072 0.279
O3 C7 #11 C8 #12 O4 6 1 3 7 0 -160.216 0.038 -0.395 0.730 -0.139
O3 C7 #11 C8 #12 O5 6 1 3 6 0 22.759 0.745 0.447 0.652 0.318
O4 C8 #12 O5 #5 C9 7 3 6 1 0 2.377 -0.237 0.682 7.184 -0.935
O4 C8 #12 C7 #11 C6 7 3 1 1 0 -39.708 0.870 0.825 0.139 0.325
O4 C8 #12 C7 #11 H7 7 3 1 5 0 81.695 -0.911 0.659 -1.407 0.308
O5 C8 #12 C7 #11 C6 6 3 1 1 0 143.267 0.005 -0.117 -0.333 0.202
O5 C8 #12 C7 #11 H7 6 3 1 5 0 -95.330 -0.408 0.000 -0.624 0.330
N2 O1 #1 C5 #9 C4 9 6 1 1 5 26.183 0.201 0.000 -0.200 0.400
N2 O1 #1 C5 #9 C6 9 6 1 1 0 -95.739 0.130 0.000 0.000 0.200
N2 O1 #1 C5 #9 H5 9 6 1 5 0 143.369 0.134 0.000 0.000 0.200
N2 C3 #7 C4 #8 C5 9 3 1 1 5 15.787 0.000 0.000 0.000 0.000
N2 C3 #7 C4 #8 H41 9 3 1 5 0 137.328 0.426 0.000 0.400 0.300
N2 C3 #7 C4 #8 H42 9 3 1 5 0 -101.444 0.619 0.000 0.400 0.300
C3 N2 #6 O1 #1 C5 3 9 6 1 5 -16.569 0.293 0.000 3.600 0.000
C3 C4 #8 C5 #9 C6 3 1 1 1 0 95.801 -0.032 0.066 -0.156 0.143
C3 C4 #8 C5 #9 H5 3 1 1 5 0 -140.882 -0.006 -0.256 0.058 0.000
C4 C5 #9 C6 #10 C7 1 1 1 1 0 -175.938 0.007 0.103 0.681 0.332
C4 C5 #9 C6 #10 H6 1 1 1 5 0 -53.518 0.110 0.639 -0.630 0.264
C5 C4 #8 C3 #7 H31 1 1 3 5 0 -166.632 0.095 -0.072 0.316 0.674
C5 C6 #10 O2 #2 H2 1 1 6 21 0 82.643 0.340 0.000 0.270 0.237
C5 C6 #10 C7 #11 C8 1 1 1 3 0 161.117 0.018 0.066 -0.156 0.143
C5 C6 #10 C7 #11 H7 1 1 1 5 0 43.317 0.303 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H41 1 1 1 5 0 -23.434 0.689 0.639 -0.630 0.264
C6 C5 #9 C4 #8 H42 1 1 1 5 0 -150.475 0.017 0.639 -0.630 0.264
C6 C7 #11 O3 #3 H3 1 1 6 21 0 -166.637 0.042 0.000 0.270 0.237
C7 C6 #10 O2 #2 H2 1 1 6 21 0 -38.782 0.172 0.000 0.270 0.237
C7 C6 #10 C5 #9 H5 1 1 1 5 0 61.032 -0.008 0.639 -0.630 0.264
C7 C8 #12 O5 #5 C9 1 3 6 1 0 179.436 0.001 -1.244 5.482 0.365
C8 O5 #5 C9 #13 H91 3 6 1 5 0 178.615 0.000 0.572 0.000 -0.304
C8 O5 #5 C9 #13 H92 3 6 1 5 0 60.118 0.428 0.572 0.000 -0.304
C8 O5 #5 C9 #13 H93 3 6 1 5 0 -62.919 0.414 0.572 0.000 -0.304
C8 C7 #11 O3 #3 H3 3 1 6 21 0 -44.500 -2.187 -1.652 -1.660 0.283
C8 C7 #11 C6 #10 H6 3 1 1 5 0 39.298 -0.204 -0.256 0.058 0.000
H2 O2 #2 C6 #10 H6 21 6 1 5 0 -158.901 0.079 0.596 -0.276 0.346
H3 O3 #3 C7 #11 H7 21 6 1 5 0 72.470 0.172 0.596 -0.276 0.346
H31 C3 #7 C4 #8 H41 5 3 1 5 0 -45.091 -0.304 -0.822 0.501 1.008
H31 C3 #7 C4 #8 H42 5 3 1 5 0 76.137 0.132 -0.822 0.501 1.008
H41 C4 #8 C5 #9 H5 5 1 1 5 0 99.882 -0.993 0.284 -1.386 0.314
H42 C4 #8 C5 #9 H5 5 1 1 5 0 -27.159 0.160 0.284 -1.386 0.314
H5 C5 #9 C6 #10 H6 5 1 1 5 0 -176.548 -0.002 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H7 5 1 1 5 0 -78.502 -1.093 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 7.3776
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.874 12.754 32.742 -19.988 31.757 3.364
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.683 -0.073 0.049 -0.122 9.844 3.558 0.076
O3 #3 O1 #1 3.694 -0.072 0.047 -0.119 13.089 3.558 0.076
O3 #3 O2 #2 2.655 1.272 2.287 -1.016 42.579 3.558 0.076
O4 #4 O2 #2 3.563 -0.076 0.067 -0.142 35.620 3.526 0.076
O4 #4 O3 #3 3.623 -0.074 0.054 -0.127 26.279 3.526 0.076
O5 #5 O2 #2 3.924 -0.059 0.021 -0.080 24.436 3.558 0.076
O5 #5 O3 #3 2.610 1.574 2.706 -1.132 27.376 3.558 0.076
C3 #7 O2 #2 3.997 -0.061 0.035 -0.096 -18.358 3.799 0.067
C4 #8 O2 #2 2.976 0.505 1.136 -0.631 -3.414 3.771 0.068
C5 #9 O3 #3 3.053 0.326 0.861 -0.535 -15.282 3.771 0.068
C5 #9 O4 #4 4.317 -0.042 0.010 -0.052 -12.135 3.747 0.067
C6 #10 O4 #4 2.935 0.558 1.207 -0.649 -13.317 3.747 0.067
C6 #10 O5 #5 3.622 -0.064 0.113 -0.177 -8.166 3.771 0.068
C6 #10 N2 #6 3.170 0.261 0.765 -0.504 -11.110 3.867 0.069
C6 #10 C3 #7 3.163 0.415 0.999 -0.583 7.140 3.961 0.068
C7 #11 O1 #1 2.934 0.630 1.321 -0.691 -6.175 3.771 0.068
C7 #11 N2 #6 3.974 -0.067 0.049 -0.116 -14.437 3.867 0.069
C7 #11 C3 #7 4.368 -0.052 0.019 -0.071 8.433 3.961 0.068
C7 #11 C4 #8 3.903 -0.068 0.076 -0.144 1.310 3.938 0.068
C8 #12 O1 #1 4.180 -0.052 0.019 -0.072 -11.227 3.799 0.067
C8 #12 O2 #2 3.110 0.260 0.753 -0.493 -35.317 3.799 0.067
C8 #12 C5 #9 3.869 -0.067 0.092 -0.158 11.727 3.961 0.068
C9 #13 O3 #3 4.022 -0.060 0.029 -0.089 -15.528 3.771 0.068
C9 #13 O4 #4 2.660 2.014 3.231 -1.217 -14.667 3.747 0.067
C9 #13 C7 #11 3.692 -0.054 0.153 -0.207 6.355 3.938 0.068
H2 #14 O3 #3 2.062 0.047 0.169 -0.122 -42.762 2.469 0.019
H2 #14 C4 #8 3.524 -0.028 0.013 -0.041 2.267 3.276 0.033
H2 #14 C5 #9 2.731 0.087 0.303 -0.216 10.032 3.276 0.033
H2 #14 C7 #11 2.392 0.720 1.225 -0.505 13.909 3.276 0.033
H2 #14 C8 #12 3.203 -0.032 0.048 -0.079 26.910 3.299 0.033
H3 #15 O5 #5 2.147 0.012 0.106 -0.094 -25.998 2.469 0.019
H3 #15 C6 #10 3.225 -0.033 0.040 -0.073 8.516 3.276 0.033
H3 #15 C8 #12 2.509 0.423 0.808 -0.386 25.655 3.299 0.033
H3 #15 C9 #13 3.513 -0.028 0.013 -0.042 10.438 3.276 0.033
H31 #16 O1 #1 3.234 -0.034 0.050 -0.085 -0.987 3.325 0.035
H31 #16 C5 #9 3.315 -0.017 0.079 -0.096 1.244 3.599 0.028
H41 #17 O1 #1 3.253 -0.035 0.047 -0.081 0.000 3.325 0.035
H41 #17 O2 #2 2.638 0.241 0.558 -0.317 0.000 3.325 0.035
H41 #17 N2 #6 3.176 -0.014 0.101 -0.115 0.000 3.489 0.031
H41 #17 C6 #10 2.665 0.515 0.908 -0.392 0.000 3.599 0.028
H41 #17 H31 #16 2.566 0.019 0.131 -0.112 0.000 2.970 0.022
H42 #18 O1 #1 2.866 0.034 0.219 -0.185 0.000 3.325 0.035
H42 #18 N2 #6 2.926 0.070 0.266 -0.196 0.000 3.489 0.031
H42 #18 C6 #10 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H42 #18 H31 #16 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022
H5 #19 O2 #2 2.666 0.201 0.497 -0.296 0.000 3.325 0.035
H5 #19 O3 #3 2.761 0.100 0.337 -0.236 0.000 3.325 0.035
H5 #19 N2 #6 3.178 -0.014 0.100 -0.114 0.000 3.489 0.031
H5 #19 C3 #7 3.151 0.020 0.159 -0.139 0.000 3.633 0.027
H5 #19 C7 #11 2.795 0.268 0.558 -0.289 0.000 3.599 0.028
H5 #19 H2 #14 2.594 -0.015 0.053 -0.068 0.000 2.792 0.021
H5 #19 H41 #17 2.809 -0.018 0.044 -0.062 0.000 2.970 0.022
H5 #19 H42 #18 2.352 0.152 0.348 -0.196 0.000 2.970 0.022
H6 #20 O1 #1 2.715 0.144 0.408 -0.264 0.000 3.325 0.035
H6 #20 O3 #3 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H6 #20 O4 #4 2.539 0.362 0.742 -0.380 0.000 3.280 0.036
H6 #20 N2 #6 2.977 0.043 0.218 -0.175 0.000 3.489 0.031
H6 #20 C3 #7 2.938 0.135 0.353 -0.218 0.000 3.633 0.027
H6 #20 C4 #8 2.749 0.342 0.664 -0.322 0.000 3.599 0.028
H6 #20 C8 #12 2.621 0.691 1.144 -0.453 0.000 3.633 0.027
H6 #20 H2 #14 2.823 -0.021 0.018 -0.039 0.000 2.792 0.021
H6 #20 H41 #17 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022
H6 #20 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022
H7 #21 O1 #1 2.522 0.471 0.894 -0.423 0.000 3.325 0.035
H7 #21 O2 #2 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035
H7 #21 O4 #4 2.881 0.012 0.180 -0.168 0.000 3.280 0.036
H7 #21 O5 #5 2.879 0.028 0.208 -0.180 0.000 3.325 0.035
H7 #21 N2 #6 3.621 -0.030 0.019 -0.049 0.000 3.489 0.031
H7 #21 C5 #9 2.693 0.450 0.816 -0.367 0.000 3.599 0.028
H7 #21 H3 #15 2.352 0.043 0.172 -0.129 0.000 2.792 0.021
H7 #21 H5 #19 2.968 -0.022 0.022 -0.043 0.000 2.970 0.022
H7 #21 H6 #20 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H91 #22 C8 #12 3.261 -0.006 0.105 -0.111 0.000 3.633 0.027
H92 #23 O4 #4 2.652 0.178 0.465 -0.287 0.000 3.280 0.036
H92 #23 C8 #12 2.633 0.655 1.094 -0.440 0.000 3.633 0.027
H93 #24 O4 #4 2.661 0.168 0.449 -0.281 0.000 3.280 0.036
H93 #24 C8 #12 2.652 0.600 1.020 -0.420 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-DINITRODIPHENYL-SULFOXIDE 981051410
New Structure Name/Conformational Index: DIFSIU
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O O1 #2 O=S O2 #3 O2N O3 #4 O2N
O4 #5 O2N O5 #6 O2N N1 #7 NO2 N2 #8 NO2
C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB
C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB
C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB
H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 O1 #2 7 O2 #3 32 O3 #4 32
O4 #5 32 O5 #6 32 N1 #7 45 N2 #8 45
C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37
C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37
C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37
H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000
C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000
H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.372 O1 #2 -0.500 O2 #3 -0.520 O3 #4 -0.520
O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.907 N2 #8 0.907
C1 #9 0.064 C2 #10 0.133 C3 #11 -0.150 C4 #12 -0.150
C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.064 C8 #16 0.133
C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150
H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.150
H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.35148
Bond Stretching 4.13243
Angle Bending 6.89488
Out-of-Plane Bending 0.05274
Stretch-Bend 1.50781
Bond Torsion
Rotatable Bonds 14.82917
Ring Bonds 0.27746
Total Torsion 15.10662
Nonbonded
vdW Repulsion 81.63701
vdW Attraction -43.21485
Net vdW 38.42216
Electrostatic 17.23483
RMS gradient = 3.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 17 7 0 1.502 1.500 0.002 0.003 8.770
S1 #1 C1 #9 17 37 0 1.828 1.787 0.041 0.338 3.098
S1 #1 C7 #15 17 37 0 1.820 1.787 0.033 0.229 3.098
O2 #3 N1 #7 32 45 0 1.236 1.233 0.003 0.005 9.420
O3 #4 N1 #7 32 45 0 1.237 1.233 0.004 0.010 9.420
O4 #5 N2 #8 32 45 0 1.237 1.233 0.004 0.009 9.420
O5 #6 N2 #8 32 45 0 1.238 1.233 0.005 0.015 9.420
N1 #7 C2 #10 45 37 0 1.447 1.431 0.016 0.081 4.705
N2 #8 C8 #16 45 37 0 1.457 1.431 0.026 0.215 4.705
C1 #9 C2 #10 37 37 0 1.402 1.374 0.028 0.299 5.573
C1 #9 C6 #14 37 37 0 1.406 1.374 0.032 0.375 5.573
C2 #10 C3 #11 37 37 0 1.404 1.374 0.030 0.346 5.573
C3 #11 C4 #12 37 37 0 1.392 1.374 0.018 0.130 5.573
C3 #11 H3 #21 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #12 C5 #13 37 37 0 1.393 1.374 0.019 0.144 5.573
C4 #12 H4 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #13 C6 #14 37 37 0 1.400 1.374 0.026 0.250 5.573
C5 #13 H5 #23 37 5 0 1.089 1.084 0.005 0.008 5.306
C6 #14 H6 #24 37 5 0 1.090 1.084 0.006 0.014 5.306
C7 #15 C8 #16 37 37 0 1.404 1.374 0.030 0.343 5.573
C7 #15 C12 #20 37 37 0 1.406 1.374 0.032 0.389 5.573
C8 #16 C9 #17 37 37 0 1.405 1.374 0.031 0.372 5.573
C9 #17 C10 #18 37 37 0 1.393 1.374 0.019 0.143 5.573
C9 #17 H9 #25 37 5 0 1.089 1.084 0.005 0.010 5.306
C10 #18 C11 #19 37 37 0 1.393 1.374 0.019 0.138 5.573
C10 #18 H10 #26 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #19 C12 #20 37 37 0 1.398 1.374 0.024 0.225 5.573
C11 #19 H11 #27 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #20 H12 #28 37 5 0 1.089 1.084 0.005 0.011 5.306
TOTAL BOND STRAIN ENERGY = 4.1324
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 C1 7 17 37 0 104.684 104.313 0.371 0.005 1.500
O1 S1 #1 C7 7 17 37 0 103.999 104.313 -0.314 0.003 1.500
C1 S1 #1 C7 37 17 37 0 95.719 91.633 4.086 0.529 1.487
O2 N1 #7 O3 32 45 32 0 125.811 128.036 -2.225 0.162 1.467
O2 N1 #7 C2 32 45 37 0 117.282 117.857 -0.575 0.009 1.298
O3 N1 #7 C2 32 45 37 0 116.899 117.857 -0.958 0.026 1.298
O4 N2 #8 O5 32 45 32 0 125.306 128.036 -2.730 0.244 1.467
O4 N2 #8 C8 32 45 37 0 117.632 117.857 -0.225 0.001 1.298
O5 N2 #8 C8 32 45 37 0 117.025 117.857 -0.832 0.020 1.298
S1 C1 #9 C2 17 37 37 0 123.878 119.408 4.470 0.395 0.930
S1 C1 #9 C6 17 37 37 0 118.844 119.408 -0.564 0.007 0.930
C2 C1 #9 C6 37 37 37 0 117.272 119.977 -2.705 0.109 0.669
N1 C2 #10 C1 45 37 37 0 120.981 112.337 8.644 1.714 1.114
N1 C2 #10 C3 45 37 37 0 116.983 112.337 4.646 0.510 1.114
C1 C2 #10 C3 37 37 37 0 122.036 119.977 2.059 0.061 0.669
C2 C3 #11 C4 37 37 37 0 119.381 119.977 -0.596 0.005 0.669
C2 C3 #11 H3 37 37 5 0 120.993 120.571 0.422 0.002 0.563
C4 C3 #11 H3 37 37 5 0 119.625 120.571 -0.946 0.011 0.563
C3 C4 #12 C5 37 37 37 0 119.755 119.977 -0.222 0.001 0.669
C3 C4 #12 H4 37 37 5 0 120.226 120.571 -0.345 0.001 0.563
C5 C4 #12 H4 37 37 5 0 120.017 120.571 -0.554 0.004 0.563
C4 C5 #13 C6 37 37 37 0 120.370 119.977 0.393 0.002 0.669
C4 C5 #13 H5 37 37 5 0 119.954 120.571 -0.617 0.005 0.563
C6 C5 #13 H5 37 37 5 0 119.676 120.571 -0.895 0.010 0.563
C1 C6 #14 C5 37 37 37 0 121.157 119.977 1.180 0.020 0.669
C1 C6 #14 H6 37 37 5 0 120.375 120.571 -0.196 0.000 0.563
C5 C6 #14 H6 37 37 5 0 118.468 120.571 -2.103 0.055 0.563
S1 C7 #15 C8 17 37 37 0 122.928 119.408 3.520 0.246 0.930
S1 C7 #15 C12 17 37 37 0 119.293 119.408 -0.115 0.000 0.930
C8 C7 #15 C12 37 37 37 0 117.772 119.977 -2.205 0.072 0.669
N2 C8 #16 C7 45 37 37 0 121.804 112.337 9.467 2.044 1.114
N2 C8 #16 C9 45 37 37 0 116.865 112.337 4.528 0.485 1.114
C7 C8 #16 C9 37 37 37 0 121.310 119.977 1.333 0.026 0.669
C8 C9 #17 C10 37 37 37 0 119.702 119.977 -0.275 0.001 0.669
C8 C9 #17 H9 37 37 5 0 120.922 120.571 0.351 0.002 0.563
C10 C9 #17 H9 37 37 5 0 119.372 120.571 -1.199 0.018 0.563
C9 C10 #18 C11 37 37 37 0 119.825 119.977 -0.152 0.000 0.669
C9 C10 #18 H10 37 37 5 0 120.106 120.571 -0.465 0.003 0.563
C11 C10 #18 H10 37 37 5 0 120.061 120.571 -0.510 0.003 0.563
C10 C11 #19 C12 37 37 37 0 120.272 119.977 0.295 0.001 0.669
C10 C11 #19 H11 37 37 5 0 119.906 120.571 -0.665 0.005 0.563
C12 C11 #19 H11 37 37 5 0 119.821 120.571 -0.750 0.007 0.563
C7 C12 #20 C11 37 37 37 0 121.046 119.977 1.069 0.017 0.669
C7 C12 #20 H12 37 37 5 0 120.382 120.571 -0.189 0.000 0.563
C11 C12 #20 H12 37 37 5 0 118.570 120.571 -2.001 0.050 0.563
TOTAL ANGLE STRAIN ENERGY = 6.8949
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 C1 7 17 37 0 104.684 0.371 0.002 0.001 0.300
C1 S1 #1 O1 37 17 7 0 104.684 0.371 0.041 0.011 0.300
O1 S1 #1 C7 7 17 37 0 103.999 -0.314 0.002 -0.001 0.300
C7 S1 #1 O1 37 17 7 0 103.999 -0.314 0.033 -0.008 0.300
C1 S1 #1 C7 37 17 37 0 95.719 4.086 0.041 0.125 0.300
C7 S1 #1 C1 37 17 37 0 95.719 4.086 0.033 0.102 0.300
O2 N1 #7 O3 32 45 32 0 125.811 -2.225 0.003 -0.005 0.300
O3 N1 #7 O2 32 45 32 0 125.811 -2.225 0.004 -0.007 0.300
O2 N1 #7 C2 32 45 37 0 117.282 -0.575 0.003 -0.001 0.300
C2 N1 #7 O2 37 45 32 0 117.282 -0.575 0.016 -0.007 0.300
O3 N1 #7 C2 32 45 37 0 116.899 -0.958 0.004 -0.003 0.300
C2 N1 #7 O3 37 45 32 0 116.899 -0.958 0.016 -0.011 0.300
O4 N2 #8 O5 32 45 32 0 125.306 -2.730 0.004 -0.008 0.300
O5 N2 #8 O4 32 45 32 0 125.306 -2.730 0.005 -0.010 0.300
O4 N2 #8 C8 32 45 37 0 117.632 -0.225 0.004 -0.001 0.300
C8 N2 #8 O4 37 45 32 0 117.632 -0.225 0.026 -0.004 0.300
O5 N2 #8 C8 32 45 37 0 117.025 -0.832 0.005 -0.003 0.300
C8 N2 #8 O5 37 45 32 0 117.025 -0.832 0.026 -0.016 0.300
S1 C1 #9 C2 17 37 37 0 123.878 4.470 0.041 0.228 0.500
C2 C1 #9 S1 37 37 17 0 123.878 4.470 0.028 0.095 0.300
S1 C1 #9 C6 17 37 37 0 118.844 -0.564 0.041 -0.029 0.500
C6 C1 #9 S1 37 37 17 0 118.844 -0.564 0.032 -0.013 0.300
C2 C1 #9 C6 37 37 37 0 117.272 -2.705 0.028 0.078 -0.411
C6 C1 #9 C2 37 37 37 0 117.272 -2.705 0.032 0.088 -0.411
N1 C2 #10 C1 45 37 37 0 120.981 8.644 0.016 0.102 0.300
C1 C2 #10 N1 37 37 45 0 120.981 8.644 0.028 0.183 0.300
N1 C2 #10 C3 45 37 37 0 116.983 4.646 0.016 0.055 0.300
C3 C2 #10 N1 37 37 45 0 116.983 4.646 0.030 0.106 0.300
C1 C2 #10 C3 37 37 37 0 122.036 2.059 0.028 -0.060 -0.411
C3 C2 #10 C1 37 37 37 0 122.036 2.059 0.030 -0.064 -0.411
C2 C3 #11 C4 37 37 37 0 119.381 -0.596 0.030 0.019 -0.411
C4 C3 #11 C2 37 37 37 0 119.381 -0.596 0.018 0.011 -0.411
C2 C3 #11 H3 37 37 5 0 120.993 0.422 0.030 0.008 0.250
H3 C3 #11 C2 5 37 37 0 120.993 0.422 0.005 0.001 0.279
C4 C3 #11 H3 37 37 5 0 119.625 -0.946 0.018 -0.011 0.250
H3 C3 #11 C4 5 37 37 0 119.625 -0.946 0.005 -0.003 0.279
C3 C4 #12 C5 37 37 37 0 119.755 -0.222 0.018 0.004 -0.411
C5 C4 #12 C3 37 37 37 0 119.755 -0.222 0.019 0.004 -0.411
C3 C4 #12 H4 37 37 5 0 120.226 -0.345 0.018 -0.004 0.250
H4 C4 #12 C3 5 37 37 0 120.226 -0.345 0.004 -0.001 0.279
C5 C4 #12 H4 37 37 5 0 120.017 -0.554 0.019 -0.007 0.250
H4 C4 #12 C5 5 37 37 0 120.017 -0.554 0.004 -0.002 0.279
C4 C5 #13 C6 37 37 37 0 120.370 0.393 0.019 -0.008 -0.411
C6 C5 #13 C4 37 37 37 0 120.370 0.393 0.026 -0.010 -0.411
C4 C5 #13 H5 37 37 5 0 119.954 -0.617 0.019 -0.007 0.250
H5 C5 #13 C4 5 37 37 0 119.954 -0.617 0.005 -0.002 0.279
C6 C5 #13 H5 37 37 5 0 119.676 -0.895 0.026 -0.014 0.250
H5 C5 #13 C6 5 37 37 0 119.676 -0.895 0.005 -0.003 0.279
C1 C6 #14 C5 37 37 37 0 121.157 1.180 0.032 -0.038 -0.411
C5 C6 #14 C1 37 37 37 0 121.157 1.180 0.026 -0.031 -0.411
C1 C6 #14 H6 37 37 5 0 120.375 -0.196 0.032 -0.004 0.250
H6 C6 #14 C1 5 37 37 0 120.375 -0.196 0.006 -0.001 0.279
C5 C6 #14 H6 37 37 5 0 118.468 -2.103 0.026 -0.034 0.250
H6 C6 #14 C5 5 37 37 0 118.468 -2.103 0.006 -0.009 0.279
S1 C7 #15 C8 17 37 37 0 122.928 3.520 0.033 0.146 0.500
C8 C7 #15 S1 37 37 17 0 122.928 3.520 0.030 0.080 0.300
S1 C7 #15 C12 17 37 37 0 119.293 -0.115 0.033 -0.005 0.500
C12 C7 #15 S1 37 37 17 0 119.293 -0.115 0.032 -0.003 0.300
C8 C7 #15 C12 37 37 37 0 117.772 -2.205 0.030 0.069 -0.411
C12 C7 #15 C8 37 37 37 0 117.772 -2.205 0.032 0.073 -0.411
N2 C8 #16 C7 45 37 37 0 121.804 9.467 0.026 0.185 0.300
C7 C8 #16 N2 37 37 45 0 121.804 9.467 0.030 0.215 0.300
N2 C8 #16 C9 45 37 37 0 116.865 4.528 0.026 0.088 0.300
C9 C8 #16 N2 37 37 45 0 116.865 4.528 0.031 0.107 0.300
C7 C8 #16 C9 37 37 37 0 121.310 1.333 0.030 -0.041 -0.411
C9 C8 #16 C7 37 37 37 0 121.310 1.333 0.031 -0.043 -0.411
C8 C9 #17 C10 37 37 37 0 119.702 -0.275 0.031 0.009 -0.411
C10 C9 #17 C8 37 37 37 0 119.702 -0.275 0.019 0.005 -0.411
C8 C9 #17 H9 37 37 5 0 120.922 0.351 0.031 0.007 0.250
H9 C9 #17 C8 5 37 37 0 120.922 0.351 0.005 0.001 0.279
C10 C9 #17 H9 37 37 5 0 119.372 -1.199 0.019 -0.014 0.250
H9 C9 #17 C10 5 37 37 0 119.372 -1.199 0.005 -0.004 0.279
C9 C10 #18 C11 37 37 37 0 119.825 -0.152 0.019 0.003 -0.411
C11 C10 #18 C9 37 37 37 0 119.825 -0.152 0.019 0.003 -0.411
C9 C10 #18 H10 37 37 5 0 120.106 -0.465 0.019 -0.006 0.250
H10 C10 #18 C9 5 37 37 0 120.106 -0.465 0.004 -0.001 0.279
C11 C10 #18 H10 37 37 5 0 120.061 -0.510 0.019 -0.006 0.250
H10 C10 #18 C11 5 37 37 0 120.061 -0.510 0.004 -0.001 0.279
C10 C11 #19 C12 37 37 37 0 120.272 0.295 0.019 -0.006 -0.411
C12 C11 #19 C10 37 37 37 0 120.272 0.295 0.024 -0.007 -0.411
C10 C11 #19 H11 37 37 5 0 119.906 -0.665 0.019 -0.008 0.250
H11 C11 #19 C10 5 37 37 0 119.906 -0.665 0.004 -0.002 0.279
C12 C11 #19 H11 37 37 5 0 119.821 -0.750 0.024 -0.011 0.250
H11 C11 #19 C12 5 37 37 0 119.821 -0.750 0.004 -0.002 0.279
C7 C12 #20 C11 37 37 37 0 121.046 1.069 0.032 -0.035 -0.411
C11 C12 #20 C7 37 37 37 0 121.046 1.069 0.024 -0.027 -0.411
C7 C12 #20 H12 37 37 5 0 120.382 -0.189 0.032 -0.004 0.250
H12 C12 #20 C7 5 37 37 0 120.382 -0.189 0.005 -0.001 0.279
C11 C12 #20 H12 37 37 5 0 118.570 -2.001 0.024 -0.030 0.250
H12 C12 #20 C11 5 37 37 0 118.570 -2.001 0.005 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5078
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 S1 C1 C7 #15 7 17 37 37 -72.926 0.000 0.000
O1 S1 C7 C1 #9 7 17 37 37 72.365 0.000 0.000
C1 S1 C7 O1 #2 37 17 37 7 -68.330 0.000 0.000
O2 N1 O3 C2 #10 32 45 32 37 0.948 0.003 0.150
O2 N1 C2 O3 #4 32 45 37 32 -0.865 0.002 0.150
O3 N1 C2 O2 #3 32 45 37 32 0.862 0.002 0.150
O4 N2 O5 C8 #16 32 45 32 37 2.003 0.013 0.150
O4 N2 C8 O5 #6 32 45 37 32 -1.845 0.011 0.150
O5 N2 C8 O4 #5 32 45 37 32 1.835 0.011 0.150
S1 C1 C2 C6 #14 17 37 37 37 -0.837 0.001 0.035
S1 C1 C6 C2 #10 17 37 37 37 0.793 0.000 0.035
C2 C1 C6 S1 #1 37 37 37 17 -0.782 0.000 0.035
N1 C2 C1 C3 #11 45 37 37 37 0.194 0.000 0.035
N1 C2 C3 C1 #9 45 37 37 37 -0.186 0.000 0.035
C1 C2 C3 N1 #7 37 37 37 45 0.196 0.000 0.035
C2 C3 C4 H3 #21 37 37 37 5 0.375 0.000 0.015
C2 C3 H3 C4 #12 37 37 5 37 -0.382 0.000 0.015
C4 C3 H3 C2 #10 37 37 5 37 0.376 0.000 0.015
C3 C4 C5 H4 #22 37 37 37 5 0.447 0.000 0.015
C3 C4 H4 C5 #13 37 37 5 37 -0.449 0.000 0.015
C5 C4 H4 C3 #11 37 37 5 37 0.448 0.000 0.015
C4 C5 C6 H5 #23 37 37 37 5 0.075 0.000 0.015
C4 C5 H5 C6 #14 37 37 5 37 -0.075 0.000 0.015
C6 C5 H5 C4 #12 37 37 5 37 0.075 0.000 0.015
C1 C6 C5 H6 #24 37 37 37 5 0.180 0.000 0.015
C1 C6 H6 C5 #13 37 37 5 37 -0.179 0.000 0.015
C5 C6 H6 C1 #9 37 37 5 37 0.175 0.000 0.015
S1 C7 C8 C12 #20 17 37 37 37 0.819 0.001 0.035
S1 C7 C12 C8 #16 17 37 37 37 -0.788 0.000 0.035
C8 C7 C12 S1 #1 37 37 37 17 0.776 0.000 0.035
N2 C8 C7 C9 #17 45 37 37 37 -1.443 0.002 0.035
N2 C8 C9 C7 #15 45 37 37 37 1.374 0.001 0.035
C7 C8 C9 N2 #8 37 37 37 45 -1.435 0.002 0.035
C8 C9 C10 H9 #25 37 37 37 5 -0.584 0.000 0.015
C8 C9 H9 C10 #18 37 37 5 37 0.592 0.000 0.015
C10 C9 H9 C8 #16 37 37 5 37 -0.582 0.000 0.015
C9 C10 C11 H10 #26 37 37 37 5 -0.853 0.000 0.015
C9 C10 H10 C11 #19 37 37 5 37 0.855 0.000 0.015
C11 C10 H10 C9 #17 37 37 5 37 -0.855 0.000 0.015
C10 C11 C12 H11 #27 37 37 37 5 -0.303 0.000 0.015
C10 C11 H11 C12 #20 37 37 5 37 0.301 0.000 0.015
C12 C11 H11 C10 #18 37 37 5 37 -0.301 0.000 0.015
C7 C12 C11 H12 #28 37 37 37 5 0.502 0.000 0.015
C7 C12 H12 C11 #19 37 37 5 37 -0.499 0.000 0.015
C11 C12 H12 C7 #15 37 37 5 37 0.490 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0527
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #9 C2 #10 N1 17 37 37 45 0 1.344 0.004 0.000 7.000 0.000
S1 C1 #9 C2 #10 C3 17 37 37 37 0 -178.885 0.003 0.000 7.000 0.000
S1 C1 #9 C6 #14 C5 17 37 37 37 0 179.245 0.001 0.000 7.000 0.000
S1 C1 #9 C6 #14 H6 17 37 37 5 0 -0.546 0.001 0.000 7.000 0.000
S1 C7 #15 C8 #16 N2 17 37 37 45 0 -3.858 0.032 0.000 7.000 0.000
S1 C7 #15 C8 #16 C9 17 37 37 37 0 177.831 0.010 0.000 7.000 0.000
S1 C7 #15 C12 #20 C11 17 37 37 37 0 -178.175 0.007 0.000 7.000 0.000
S1 C7 #15 C12 #20 H12 17 37 37 5 0 2.407 0.012 0.000 7.000 0.000
O1 S1 #1 C1 #9 C2 7 17 37 37 0 177.825 0.002 0.000 1.423 0.000
O1 S1 #1 C1 #9 C6 7 17 37 37 0 -3.131 0.004 0.000 1.423 0.000
O1 S1 #1 C7 #15 C8 7 17 37 37 0 133.113 0.758 0.000 1.423 0.000
O1 S1 #1 C7 #15 C12 7 17 37 37 0 -45.948 0.735 0.000 1.423 0.000
O2 N1 #7 C2 #10 C1 32 45 37 37 0 55.007 1.208 0.000 1.800 0.000
O2 N1 #7 C2 #10 C3 32 45 37 37 0 -124.776 1.214 0.000 1.800 0.000
O3 N1 #7 C2 #10 C1 32 45 37 37 0 -124.023 1.236 0.000 1.800 0.000
O3 N1 #7 C2 #10 C3 32 45 37 37 0 56.194 1.243 0.000 1.800 0.000
O4 N2 #8 C8 #16 C7 32 45 37 37 0 -46.260 0.940 0.000 1.800 0.000
O4 N2 #8 C8 #16 C9 32 45 37 37 0 132.123 0.990 0.000 1.800 0.000
O5 N2 #8 C8 #16 C7 32 45 37 37 0 135.812 0.875 0.000 1.800 0.000
O5 N2 #8 C8 #16 C9 32 45 37 37 0 -45.806 0.925 0.000 1.800 0.000
N1 C2 #10 C1 #9 C6 45 37 37 37 0 -177.715 0.011 0.000 7.000 0.000
N1 C2 #10 C3 #11 C4 45 37 37 37 0 178.620 0.004 0.000 7.000 0.000
N1 C2 #10 C3 #11 H3 45 37 37 5 0 -0.942 0.002 0.000 7.000 0.000
N2 C8 #16 C7 #15 C12 45 37 37 37 0 175.217 0.049 0.000 7.000 0.000
N2 C8 #16 C9 #17 C10 45 37 37 37 0 -176.952 0.020 0.000 7.000 0.000
N2 C8 #16 C9 #17 H9 45 37 37 5 0 2.367 0.012 0.000 7.000 0.000
C1 S1 #1 C7 #15 C8 37 17 37 37 0 -120.177 1.063 0.000 1.423 0.000
C1 S1 #1 C7 #15 C12 37 17 37 37 0 60.762 1.084 0.000 1.423 0.000
C1 C2 #10 C3 #11 C4 37 37 37 37 0 -1.160 0.003 0.000 7.000 0.000
C1 C2 #10 C3 #11 H3 37 37 37 5 0 179.278 0.001 0.000 7.000 0.000
C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.361 0.000 0.000 7.000 0.000
C1 C6 #14 C5 #13 H5 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000
C2 C1 #9 S1 #1 C7 37 37 17 37 0 71.710 1.283 0.000 1.423 0.000
C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.647 0.006 0.000 7.000 0.000
C2 C1 #9 C6 #14 H6 37 37 37 5 0 178.562 0.004 0.000 7.000 0.000
C2 C3 #11 C4 #12 C5 37 37 37 37 0 -0.211 0.000 0.000 7.000 0.000
C2 C3 #11 C4 #12 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C3 C2 #10 C1 #9 C6 37 37 37 37 0 2.057 0.009 0.000 7.000 0.000
C3 C4 #12 C5 #13 C6 37 37 37 37 0 0.599 0.001 0.000 7.000 0.000
C3 C4 #12 C5 #13 H5 37 37 37 5 0 -179.314 0.001 0.000 7.000 0.000
C4 C5 #13 C6 #14 H6 37 37 37 5 0 -179.844 0.000 0.000 7.000 0.000
C5 C4 #12 C3 #11 H3 37 37 37 5 0 179.357 0.001 0.000 7.000 0.000
C6 C1 #9 S1 #1 C7 37 37 17 37 0 -109.246 1.268 0.000 1.423 0.000
C6 C5 #13 C4 #12 H4 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000
C7 C8 #16 C9 #17 C10 37 37 37 37 0 1.440 0.004 0.000 7.000 0.000
C7 C8 #16 C9 #17 H9 37 37 37 5 0 -179.242 0.001 0.000 7.000 0.000
C7 C12 #20 C11 #19 C10 37 37 37 37 0 -0.687 0.001 0.000 7.000 0.000
C7 C12 #20 C11 #19 H11 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000
C8 C7 #15 C12 #20 C11 37 37 37 37 0 2.716 0.016 0.000 7.000 0.000
C8 C7 #15 C12 #20 H12 37 37 37 5 0 -176.702 0.023 0.000 7.000 0.000
C8 C9 #17 C10 #18 C11 37 37 37 37 0 0.686 0.001 0.000 7.000 0.000
C8 C9 #17 C10 #18 H10 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000
C9 C8 #16 C7 #15 C12 37 37 37 37 0 -3.094 0.020 0.000 7.000 0.000
C9 C10 #18 C11 #19 C12 37 37 37 37 0 -1.057 0.002 0.000 7.000 0.000
C9 C10 #18 C11 #19 H11 37 37 37 5 0 178.594 0.004 0.000 7.000 0.000
C10 C11 #19 C12 #20 H12 37 37 37 5 0 178.741 0.003 0.000 7.000 0.000
C11 C10 #18 C9 #17 H9 37 37 37 5 0 -178.643 0.004 0.000 7.000 0.000
C12 C11 #19 C10 #18 H10 37 37 37 5 0 179.928 0.000 0.000 7.000 0.000
H3 C3 #11 C4 #12 H4 5 37 37 5 0 -0.126 0.000 0.000 7.000 0.000
H4 C4 #12 C5 #13 H5 5 37 37 5 0 0.170 0.000 0.000 7.000 0.000
H5 C5 #13 C6 #14 H6 5 37 37 5 0 0.069 0.000 0.000 7.000 0.000
H9 C9 #17 C10 #18 H10 5 37 37 5 0 0.371 0.000 0.000 7.000 0.000
H10 C10 #18 C11 #19 H11 5 37 37 5 0 -0.421 0.000 0.000 7.000 0.000
H11 C11 #19 C12 #20 H12 5 37 37 5 0 -0.910 0.002 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 15.1066
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
70.486 38.422 81.637 -43.215 17.235 14.829
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #3 S1 #1 3.109 1.169 2.446 -1.277 -20.332 3.997 0.125
O3 #4 S1 #1 4.080 -0.123 0.096 -0.219 -15.553 3.997 0.125
O4 #5 S1 #1 3.019 1.781 3.325 -1.544 -20.933 3.997 0.125
O4 #5 O1 #2 3.933 -0.058 0.021 -0.079 21.677 3.559 0.076
O4 #5 O2 #3 3.709 -0.074 0.056 -0.130 23.890 3.620 0.076
O5 #6 S1 #1 4.189 -0.116 0.068 -0.184 -15.154 3.997 0.125
O5 #6 O2 #3 3.465 -0.070 0.133 -0.203 25.548 3.620 0.076
O5 #6 O3 #4 3.687 -0.075 0.060 -0.135 24.026 3.620 0.076
N1 #7 S1 #1 3.178 1.604 3.147 -1.542 26.034 4.150 0.137
N1 #7 O4 #5 4.269 -0.053 0.018 -0.071 -36.260 3.850 0.070
N1 #7 O5 #6 3.774 -0.069 0.090 -0.159 -40.957 3.850 0.070
N2 #8 S1 #1 3.176 1.617 3.165 -1.548 26.049 4.150 0.137
N2 #8 O1 #2 4.309 -0.046 0.013 -0.059 -34.551 3.805 0.067
N2 #8 O2 #3 3.384 0.021 0.346 -0.324 -45.607 3.850 0.070
N2 #8 O3 #4 3.877 -0.070 0.064 -0.134 -39.886 3.850 0.070
N2 #8 N1 #7 3.678 -0.036 0.225 -0.261 73.272 4.028 0.072
C1 #9 O2 #3 2.935 1.148 2.035 -0.886 -2.776 3.955 0.064
C1 #9 O3 #4 3.404 0.066 0.407 -0.342 -2.400 3.955 0.064
C1 #9 O4 #5 4.543 -0.041 0.011 -0.052 -2.406 3.955 0.064
C1 #9 N2 #8 4.355 -0.062 0.033 -0.096 4.376 4.115 0.069
C2 #10 O1 #2 3.973 -0.060 0.050 -0.111 -4.117 3.916 0.061
C2 #10 N2 #8 4.489 -0.056 0.022 -0.078 8.826 4.115 0.069
C3 #11 S1 #1 4.166 -0.134 0.161 -0.295 -3.297 4.225 0.135
C3 #11 O2 #3 3.371 0.092 0.456 -0.364 5.678 3.955 0.064
C3 #11 O3 #4 2.870 1.516 2.541 -1.024 6.654 3.955 0.064
C4 #12 S1 #1 4.658 -0.104 0.038 -0.142 -3.936 4.225 0.135
C4 #12 O3 #4 4.202 -0.057 0.029 -0.087 6.092 3.955 0.064
C4 #12 N1 #7 3.713 -0.021 0.249 -0.270 -9.003 4.115 0.069
C4 #12 C1 #9 2.831 3.485 5.191 -1.706 -0.830 4.193 0.068
C5 #13 S1 #1 4.111 -0.131 0.191 -0.322 -3.340 4.225 0.135
C5 #13 O1 #2 4.288 -0.048 0.019 -0.067 5.741 3.916 0.061
C5 #13 N1 #7 4.218 -0.067 0.050 -0.118 -10.585 4.115 0.069
C5 #13 C2 #10 2.773 4.273 6.219 -1.947 -1.760 4.193 0.068
C6 #14 O1 #2 2.896 1.136 1.994 -0.858 6.341 3.916 0.061
C6 #14 O2 #3 4.250 -0.055 0.025 -0.080 6.023 3.955 0.064
C6 #14 N1 #7 3.740 -0.030 0.229 -0.258 -8.941 4.115 0.069
C6 #14 C3 #11 2.792 3.999 5.862 -1.864 1.972 4.193 0.068
C7 #15 O2 #3 3.688 -0.048 0.155 -0.203 -2.957 3.955 0.064
C7 #15 O3 #4 3.750 -0.056 0.126 -0.182 -2.908 3.955 0.064
C7 #15 O4 #5 2.914 1.258 2.186 -0.929 -2.796 3.955 0.064
C7 #15 O5 #6 3.484 0.016 0.309 -0.294 -2.345 3.955 0.064
C7 #15 N1 #7 3.380 0.251 0.748 -0.498 5.620 4.115 0.069
C7 #15 C2 #10 3.331 0.453 1.056 -0.603 0.627 4.193 0.068
C7 #15 C3 #11 4.557 -0.056 0.023 -0.079 -0.692 4.193 0.068
C7 #15 C5 #13 4.808 -0.044 0.011 -0.055 -0.656 4.193 0.068
C7 #15 C6 #14 3.672 0.028 0.350 -0.322 -0.642 4.193 0.068
C8 #16 O1 #2 3.814 -0.060 0.085 -0.145 -4.286 3.916 0.061
C8 #16 O2 #3 3.765 -0.057 0.120 -0.177 -6.020 3.955 0.064
C8 #16 O3 #4 3.679 -0.046 0.160 -0.206 -6.158 3.955 0.064
C8 #16 N1 #7 3.602 0.029 0.359 -0.330 10.969 4.115 0.069
C8 #16 C1 #9 3.808 -0.028 0.226 -0.254 0.550 4.193 0.068
C8 #16 C2 #10 4.069 -0.066 0.099 -0.165 1.426 4.193 0.068
C9 #17 S1 #1 4.147 -0.133 0.171 -0.304 -3.311 4.225 0.135
C9 #17 O3 #4 4.231 -0.056 0.027 -0.083 6.051 3.955 0.064
C9 #17 O4 #5 3.423 0.052 0.381 -0.329 5.593 3.955 0.064
C9 #17 O5 #6 2.812 1.919 3.085 -1.167 6.788 3.955 0.064
C9 #17 N1 #7 4.515 -0.055 0.021 -0.075 -9.896 4.115 0.069
C10 #18 S1 #1 4.645 -0.105 0.039 -0.145 -3.947 4.225 0.135
C10 #18 O5 #6 4.171 -0.058 0.032 -0.091 6.137 3.955 0.064
C10 #18 N2 #8 3.726 -0.025 0.240 -0.265 -8.974 4.115 0.069
C10 #18 C7 #15 2.826 3.555 5.283 -1.727 -0.831 4.193 0.068
C11 #19 S1 #1 4.106 -0.131 0.193 -0.324 -3.343 4.225 0.135
C11 #19 O1 #2 4.412 -0.043 0.013 -0.056 5.582 3.916 0.061
C11 #19 N2 #8 4.237 -0.067 0.048 -0.114 -10.539 4.115 0.069
C11 #19 C1 #9 4.387 -0.063 0.038 -0.101 -0.718 4.193 0.068
C11 #19 C2 #10 4.815 -0.044 0.011 -0.055 -1.362 4.193 0.068
C11 #19 C8 #16 2.782 4.132 6.037 -1.904 -1.754 4.193 0.068
C12 #20 O1 #2 3.064 0.519 1.117 -0.597 5.998 3.916 0.061
C12 #20 O3 #4 4.402 -0.048 0.016 -0.064 5.818 3.955 0.064
C12 #20 O4 #5 4.239 -0.055 0.026 -0.082 6.039 3.955 0.064
C12 #20 N1 #7 4.211 -0.068 0.051 -0.119 -10.603 4.115 0.069
C12 #20 N2 #8 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069
C12 #20 C1 #9 3.142 1.071 1.950 -0.879 -0.749 4.193 0.068
C12 #20 C2 #10 3.827 -0.033 0.212 -0.246 -1.709 4.193 0.068
C12 #20 C3 #11 4.767 -0.046 0.013 -0.058 1.551 4.193 0.068
C12 #20 C5 #13 4.634 -0.052 0.018 -0.070 1.595 4.193 0.068
C12 #20 C6 #14 3.666 0.031 0.357 -0.325 2.011 4.193 0.068
C12 #20 C9 #17 2.791 4.015 5.883 -1.869 1.973 4.193 0.068
H3 #21 O2 #3 3.603 -0.030 0.014 -0.044 -7.090 3.368 0.034
H3 #21 O3 #4 2.742 0.149 0.411 -0.262 -9.278 3.368 0.034
H3 #21 N1 #7 2.645 0.699 1.157 -0.458 12.571 3.667 0.028
H3 #21 C1 #9 3.441 -0.010 0.083 -0.093 0.685 3.793 0.025
H3 #21 C5 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #21 C6 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H4 #22 C1 #9 3.919 -0.024 0.016 -0.040 0.803 3.793 0.025
H4 #22 C2 #10 3.405 -0.005 0.094 -0.099 1.438 3.793 0.025
H4 #22 C6 #14 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025
H4 #22 H3 #21 2.478 0.055 0.195 -0.140 2.216 2.970 0.022
H5 #23 C1 #9 3.424 -0.008 0.088 -0.096 0.688 3.793 0.025
H5 #23 C2 #10 3.861 -0.024 0.020 -0.044 1.694 3.793 0.025
H5 #23 C3 #11 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H5 #23 H4 #22 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H6 #24 S1 #1 2.914 0.632 1.197 -0.566 4.688 3.841 0.047
H6 #24 O1 #2 2.438 0.633 1.126 -0.493 -10.010 3.280 0.036
H6 #24 C2 #10 3.397 -0.004 0.097 -0.101 1.442 3.793 0.025
H6 #24 C3 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025
H6 #24 C4 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H6 #24 C7 #15 3.890 -0.024 0.018 -0.042 0.809 3.793 0.025
H6 #24 C12 #20 3.776 -0.025 0.026 -0.051 -1.953 3.793 0.025
H6 #24 H5 #23 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
H9 #25 O4 #5 3.680 -0.028 0.011 -0.039 -6.944 3.368 0.034
H9 #25 O5 #6 2.617 0.327 0.681 -0.354 -9.713 3.368 0.034
H9 #25 N2 #8 2.649 0.687 1.141 -0.454 12.553 3.667 0.028
H9 #25 C7 #15 3.437 -0.009 0.084 -0.093 0.686 3.793 0.025
H9 #25 C11 #19 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H9 #25 C12 #20 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H10 #26 C7 #15 3.914 -0.024 0.016 -0.040 0.804 3.793 0.025
H10 #26 C8 #16 3.409 -0.006 0.093 -0.099 1.436 3.793 0.025
H10 #26 C12 #20 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025
H10 #26 H9 #25 2.473 0.058 0.200 -0.142 2.221 2.970 0.022
H11 #27 C7 #15 3.423 -0.008 0.088 -0.096 0.688 3.793 0.025
H11 #27 C8 #16 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025
H11 #27 C9 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H11 #27 H10 #26 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H12 #28 S1 #1 2.921 0.612 1.170 -0.558 4.678 3.841 0.047
H12 #28 O1 #2 2.782 0.060 0.272 -0.211 -8.795 3.280 0.036
H12 #28 C1 #9 2.977 0.200 0.437 -0.237 1.053 3.793 0.025
H12 #28 C2 #10 3.888 -0.024 0.018 -0.042 1.682 3.793 0.025
H12 #28 C5 #13 4.002 -0.022 0.012 -0.035 -1.844 3.793 0.025
H12 #28 C6 #14 3.070 0.119 0.313 -0.194 -2.395 3.793 0.025
H12 #28 C8 #16 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025
H12 #28 C9 #17 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H12 #28 C10 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H12 #28 H6 #24 2.996 -0.021 0.019 -0.041 2.453 2.970 0.022
H12 #28 H11 #27 2.461 0.065 0.212 -0.147 2.232 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C) 981051410
New Structure Name/Conformational Index: DIGCOL
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM N1 #3 NC=S C1 #4 CS2M
H1 #5 HNCS N1E #6 NC=S C1E #7 CS2M H1E #8 HNCS
S1E #9 S2CM S2E #10 S2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 N1 #3 10 C1 #4 41
H1 #5 28 N1E #6 10 C1E #7 41 H1E #8 28
S1E #9 72 S2E #10 72
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 C1 #4 0.000
H1 #5 0.000 N1E #6 0.000 C1E #7 0.000 H1E #8 0.000
S1E #9 -0.500 S2E #10 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.666 C1 #4 0.796
H1 #5 0.370 N1E #6 -0.666 C1E #7 0.796 H1E #8 0.370
S1E #9 -0.750 S2E #10 -0.750
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 34.17033
Bond Stretching 2.21518
Angle Bending 8.30319
Out-of-Plane Bending 0.00000
Stretch-Bend -0.60389
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 17.89054
vdW Attraction -8.93356
Net vdW 8.95697
Electrostatic 15.29888
RMS gradient = 3.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #4 72 41 0 1.704 1.678 0.026 0.212 4.519
S2 #2 C1 #4 72 41 0 1.706 1.678 0.028 0.235 4.519
N1 #3 C1 #4 10 41 0 1.339 1.325 0.014 0.104 7.466
N1 #3 H1 #5 10 28 0 1.019 1.015 0.004 0.006 6.663
N1 #3 N1E #6 10 10 0 1.440 1.374 0.066 1.099 3.977
N1E #6 C1E #7 10 41 0 1.339 1.325 0.014 0.104 7.466
N1E #6 H1E #8 10 28 0 1.019 1.015 0.004 0.006 6.663
C1E #7 S1E #9 41 72 0 1.704 1.678 0.026 0.212 4.519
C1E #7 S2E #10 41 72 0 1.706 1.678 0.028 0.235 4.519
TOTAL BOND STRAIN ENERGY = 2.2152
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #3 H1 41 10 28 0 124.112 128.067 -3.955 0.197 0.560
C1 N1 #3 N1E 41 10 10 0 122.108 113.743 8.365 1.787 1.237
H1 N1 #3 N1E 28 10 10 0 113.780 114.715 -0.935 0.014 0.735
S1 C1 #4 S2 72 41 72 0 123.160 130.128 -6.968 1.018 0.912
S1 C1 #4 N1 72 41 10 0 114.435 121.240 -6.805 1.105 1.039
S2 C1 #4 N1 72 41 10 0 122.405 121.240 1.165 0.031 1.039
N1 N1E #6 C1E 10 10 41 0 122.108 113.743 8.365 1.787 1.237
N1 N1E #6 H1E 10 10 28 0 113.780 114.715 -0.935 0.014 0.735
C1E N1E #6 H1E 41 10 28 0 124.112 128.067 -3.955 0.197 0.560
N1E C1E #7 S1E 10 41 72 0 114.435 121.240 -6.805 1.105 1.039
N1E C1E #7 S2E 10 41 72 0 122.405 121.240 1.165 0.031 1.039
S1E C1E #7 S2E 72 41 72 0 123.160 130.128 -6.968 1.018 0.912
TOTAL ANGLE STRAIN ENERGY = 8.3032
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #3 H1 41 10 28 0 124.112 -3.955 0.014 -0.042 0.300
H1 N1 #3 C1 28 10 41 0 124.112 -3.955 0.004 -0.004 0.100
C1 N1 #3 N1E 41 10 10 0 122.108 8.365 0.014 0.089 0.300
N1E N1 #3 C1 10 10 41 0 122.108 8.365 0.066 0.417 0.300
H1 N1 #3 N1E 28 10 10 0 113.780 -0.935 0.004 -0.001 0.100
N1E N1 #3 H1 10 10 28 0 113.780 -0.935 0.066 -0.047 0.300
S1 C1 #4 S2 72 41 72 0 123.160 -6.968 0.026 -0.229 0.500
S2 C1 #4 S1 72 41 72 0 123.160 -6.968 0.028 -0.242 0.500
S1 C1 #4 N1 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500
N1 C1 #4 S1 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300
S2 C1 #4 N1 72 41 10 0 122.405 1.165 0.028 0.040 0.500
N1 C1 #4 S2 10 41 72 0 122.405 1.165 0.014 0.012 0.300
N1 N1E #6 C1E 10 10 41 0 122.108 8.365 0.066 0.417 0.300
C1E N1E #6 N1 41 10 10 0 122.108 8.365 0.014 0.089 0.300
N1 N1E #6 H1E 10 10 28 0 113.780 -0.935 0.066 -0.047 0.300
H1E N1E #6 N1 28 10 10 0 113.780 -0.935 0.004 -0.001 0.100
C1E N1E #6 H1E 41 10 28 0 124.112 -3.955 0.014 -0.042 0.300
H1E N1E #6 C1E 28 10 41 0 124.112 -3.955 0.004 -0.004 0.100
N1E C1E #7 S1E 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300
S1E C1E #7 N1E 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500
N1E C1E #7 S2E 10 41 72 0 122.405 1.165 0.014 0.012 0.300
S2E C1E #7 N1E 72 41 10 0 122.405 1.165 0.028 0.040 0.500
S1E C1E #7 S2E 72 41 72 0 123.160 -6.968 0.026 -0.229 0.500
S2E C1E #7 S1E 72 41 72 0 123.160 -6.968 0.028 -0.242 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6039
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 H1 N1E #6 41 10 28 10 0.000 0.000 -0.020
C1 N1 N1E H1 #5 41 10 10 28 0.000 0.000 -0.020
H1 N1 N1E C1 #4 28 10 10 41 0.000 0.000 -0.020
S1 C1 S2 N1 #3 72 41 72 10 0.000 0.000 0.180
S1 C1 N1 S2 #2 72 41 10 72 0.000 0.000 0.180
S2 C1 N1 S1 #1 72 41 10 72 0.000 0.000 0.180
N1 N1E C1E H1E #8 10 10 41 28 0.000 0.000 -0.020
N1 N1E H1E C1E #7 10 10 28 41 0.000 0.000 -0.020
C1E N1E H1E N1 #3 41 10 28 10 0.000 0.000 -0.020
N1E C1E S1E S2E #10 10 41 72 72 0.000 0.000 0.180
N1E C1E S2E S1E #9 10 41 72 72 0.000 0.000 0.180
S1E C1E S2E N1E #6 72 41 72 10 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 N1 #3 H1 72 41 10 28 0 -0.006 0.000 0.000 6.000 0.000
S1 C1 #4 N1 #3 N1E 72 41 10 10 0 179.999 0.000 0.000 6.000 0.000
S2 C1 #4 N1 #3 H1 72 41 10 28 0 179.999 0.000 0.000 6.000 0.000
S2 C1 #4 N1 #3 N1E 72 41 10 10 0 0.005 0.000 0.000 6.000 0.000
N1 N1E #6 C1E #7 S1E 10 10 41 72 0 179.997 0.000 0.000 6.000 0.000
N1 N1E #6 C1E #7 S2E 10 10 41 72 0 -0.001 0.000 0.000 6.000 0.000
C1 N1 #3 N1E #6 C1E 41 10 10 41 0 180.000 0.000 0.000 0.000 0.000
C1 N1 #3 N1E #6 H1E 41 10 10 28 0 -0.005 0.000 0.000 0.000 0.000
H1 N1 #3 N1E #6 C1E 28 10 10 41 0 0.005 0.000 0.000 0.000 0.000
H1 N1 #3 N1E #6 H1E 28 10 10 28 0 -180.000 0.000 0.000 0.000 0.000
H1E N1E #6 C1E #7 S1E 28 10 41 72 0 0.003 0.000 0.000 6.000 0.000
H1E N1E #6 C1E #7 S2E 28 10 41 72 0 -179.995 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
24.256 8.957 17.891 -8.934 15.299 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H1 #5 S1 #1 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028
N1E #6 S1 #1 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118
N1E #6 S2 #2 3.027 4.755 7.303 -2.548 40.434 4.379 0.118
C1E #7 S1 #1 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119
C1E #7 S2 #2 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119
C1E #7 C1 #4 3.653 -0.038 0.201 -0.239 42.610 3.984 0.068
C1E #7 H1 #5 2.571 0.298 0.628 -0.330 27.990 3.299 0.033
H1E #8 S2 #2 2.525 0.024 0.167 -0.143 -35.779 2.924 0.028
H1E #8 C1 #4 2.571 0.298 0.628 -0.330 27.990 3.299 0.033
S1E #9 S2 #2 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268
S1E #9 N1 #3 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118
S1E #9 C1 #4 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119
S1E #9 H1E #8 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028
S2E #10 S1 #1 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268
S2E #10 S2 #2 5.527 -0.152 0.032 -0.183 33.492 4.695 0.268
S2E #10 N1 #3 3.027 4.755 7.303 -2.548 40.434 4.379 0.118
S2E #10 C1 #4 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119
S2E #10 H1 #5 2.525 0.024 0.167 -0.143 -35.779 2.924 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C) 981051410
New Structure Name/Conformational Index: DIGCUR
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S11 #1 S=C S21 #2 S S31 #3 S C11 #4 CR
C21 #5 CSS C31 #6 CR H11 #7 HC H21 #8 HC
H31 #9 HC H41 #10 HC H51 #11 HC C31A #12 CR
S31A #13 S H41A #14 HC H51A #15 HC C21A #16 CSS
S11A #17 S=C S21A #18 S C11A #19 CR H11A #20 HC
H21A #21 HC H31A #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S11 #1 16 S21 #2 15 S31 #3 15 C11 #4 1
C21 #5 3 C31 #6 1 H11 #7 5 H21 #8 5
H31 #9 5 H41 #10 5 H51 #11 5 C31A #12 1
S31A #13 15 H41A #14 5 H51A #15 5 C21A #16 3
S11A #17 16 S21A #18 15 C11A #19 1 H11A #20 5
H21A #21 5 H31A #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S11 #1 0.000 S21 #2 0.000 S31 #3 0.000 C11 #4 0.000
C21 #5 0.000 C31 #6 0.000 H11 #7 0.000 H21 #8 0.000
H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.000
S31A #13 0.000 H41A #14 0.000 H51A #15 0.000 C21A #16 0.000
S11A #17 0.000 S21A #18 0.000 C11A #19 0.000 H11A #20 0.000
H21A #21 0.000 H31A #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S11 #1 -0.380 S21 #2 -0.371 S31 #3 -0.371 C11 #4 0.230
C21 #5 0.662 C31 #6 0.230 H11 #7 0.000 H21 #8 0.000
H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.230
S31A #13 -0.371 H41A #14 0.000 H51A #15 0.000 C21A #16 0.662
S11A #17 -0.380 S21A #18 -0.371 C11A #19 0.230 H11A #20 0.000
H21A #21 0.000 H31A #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -17.62973
Bond Stretching 0.39197
Angle Bending 2.32995
Out-of-Plane Bending 0.00723
Stretch-Bend 0.06962
Bond Torsion
Rotatable Bonds 10.83467
Ring Bonds 0.00000
Total Torsion 10.83467
Nonbonded
vdW Repulsion 22.65524
vdW Attraction -17.52422
Net vdW 5.13102
Electrostatic -36.39420
RMS gradient = 1.49E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S11 #1 C21 #5 16 3 0 1.672 1.665 0.007 0.016 4.735
S21 #2 C11 #4 15 1 0 1.807 1.805 0.002 0.001 2.893
S21 #2 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536
S31 #3 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536
S31 #3 C31 #6 15 1 0 1.824 1.805 0.019 0.070 2.893
C11 #4 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #4 H21 #8 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #4 H31 #9 1 5 0 1.093 1.093 0.000 0.000 4.766
C31 #6 H41 #10 1 5 0 1.095 1.093 0.002 0.001 4.766
C31 #6 H51 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C31 #6 C31A #12 1 1 0 1.528 1.508 0.020 0.115 4.258
C31A #12 S31A #13 1 15 0 1.824 1.805 0.019 0.070 2.893
C31A #12 H41A #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C31A #12 H51A #15 1 5 0 1.094 1.093 0.001 0.001 4.766
S31A #13 C21A #16 15 3 0 1.758 1.748 0.010 0.025 3.536
C21A #16 S11A #17 3 16 0 1.672 1.665 0.007 0.016 4.735
C21A #16 S21A #18 3 15 0 1.758 1.748 0.010 0.024 3.536
S21A #18 C11A #19 15 1 0 1.807 1.805 0.002 0.001 2.893
C11A #19 H11A #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C11A #19 H21A #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11A #19 H31A #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.3920
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C11 S21 #2 C21 1 15 3 0 98.915 97.326 1.589 0.073 1.325
C21 S31 #3 C31 3 15 1 0 100.742 97.326 3.416 0.331 1.325
S21 C11 #4 H11 15 1 5 0 109.171 109.609 -0.438 0.002 0.576
S21 C11 #4 H21 15 1 5 0 110.744 109.609 1.135 0.016 0.576
S21 C11 #4 H31 15 1 5 0 110.718 109.609 1.109 0.015 0.576
H11 C11 #4 H21 5 1 5 0 108.419 108.836 -0.417 0.002 0.516
H11 C11 #4 H31 5 1 5 0 108.444 108.836 -0.392 0.002 0.516
H21 C11 #4 H31 5 1 5 0 109.283 108.836 0.447 0.002 0.516
S11 C21 #5 S21 16 3 15 0 122.677 124.329 -1.652 0.059 0.981
S11 C21 #5 S31 16 3 15 0 123.639 124.329 -0.690 0.010 0.981
S21 C21 #5 S31 15 3 15 0 113.681 115.620 -1.939 0.093 1.109
S31 C31 #6 H41 15 1 5 0 109.832 109.609 0.223 0.001 0.576
S31 C31 #6 H51 15 1 5 0 105.827 109.609 -3.782 0.185 0.576
S31 C31 #6 C31A 15 1 1 0 111.980 107.397 4.583 0.331 0.743
H41 C31 #6 H51 5 1 5 0 107.203 108.836 -1.633 0.031 0.516
H41 C31 #6 C31A 5 1 1 0 111.438 110.549 0.889 0.011 0.636
H51 C31 #6 C31A 5 1 1 0 110.304 110.549 -0.245 0.001 0.636
C31 C31A #12 S31A 1 1 15 0 111.980 107.397 4.583 0.331 0.743
C31 C31A #12 H41A 1 1 5 0 111.438 110.549 0.889 0.011 0.636
C31 C31A #12 H51A 1 1 5 0 110.300 110.549 -0.249 0.001 0.636
S31A C31A #12 H41A 15 1 5 0 109.831 109.609 0.222 0.001 0.576
S31A C31A #12 H51A 15 1 5 0 105.828 109.609 -3.781 0.185 0.576
H41A C31A #12 H51A 5 1 5 0 107.206 108.836 -1.630 0.030 0.516
C31A S31A #13 C21A 1 15 3 0 100.740 97.326 3.414 0.330 1.325
S31A C21A #16 S11A 15 3 16 0 123.633 124.329 -0.696 0.010 0.981
S31A C21A #16 S21A 15 3 15 0 113.682 115.620 -1.938 0.093 1.109
S11A C21A #16 S21A 16 3 15 0 122.681 124.329 -1.648 0.059 0.981
C21A S21A #18 C11A 3 15 1 0 98.916 97.326 1.590 0.073 1.325
S21A C11A #19 H11A 15 1 5 0 109.166 109.609 -0.443 0.002 0.576
S21A C11A #19 H21A 15 1 5 0 110.744 109.609 1.135 0.016 0.576
S21A C11A #19 H31A 15 1 5 0 110.716 109.609 1.107 0.015 0.576
H11A C11A #19 H21A 5 1 5 0 108.416 108.836 -0.420 0.002 0.516
H11A C11A #19 H31A 5 1 5 0 108.448 108.836 -0.388 0.002 0.516
H21A C11A #19 H31A 5 1 5 0 109.288 108.836 0.452 0.002 0.516
TOTAL ANGLE STRAIN ENERGY = 2.3300
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C11 S21 #2 C21 1 15 3 0 98.915 1.589 0.002 0.003 0.300
C21 S21 #2 C11 3 15 1 0 98.915 1.589 0.010 0.012 0.300
C21 S31 #3 C31 3 15 1 0 100.742 3.416 0.010 0.026 0.300
C31 S31 #3 C21 1 15 3 0 100.742 3.416 0.019 0.048 0.300
S21 C11 #4 H11 15 1 5 0 109.171 -0.438 0.002 -0.001 0.255
H11 C11 #4 S21 5 1 15 0 109.171 -0.438 0.000 0.000 0.018
S21 C11 #4 H21 15 1 5 0 110.744 1.135 0.002 0.002 0.255
H21 C11 #4 S21 5 1 15 0 110.744 1.135 0.000 0.000 0.018
S21 C11 #4 H31 15 1 5 0 110.718 1.109 0.002 0.002 0.255
H31 C11 #4 S21 5 1 15 0 110.718 1.109 0.000 0.000 0.018
H11 C11 #4 H21 5 1 5 0 108.419 -0.417 0.000 0.000 0.115
H21 C11 #4 H11 5 1 5 0 108.419 -0.417 0.000 0.000 0.115
H11 C11 #4 H31 5 1 5 0 108.444 -0.392 0.000 0.000 0.115
H31 C11 #4 H11 5 1 5 0 108.444 -0.392 0.000 0.000 0.115
H21 C11 #4 H31 5 1 5 0 109.283 0.447 0.000 0.000 0.115
H31 C11 #4 H21 5 1 5 0 109.283 0.447 0.000 0.000 0.115
S11 C21 #5 S21 16 3 15 0 122.677 -1.652 0.007 -0.014 0.500
S21 C21 #5 S11 15 3 16 0 122.677 -1.652 0.010 -0.021 0.500
S11 C21 #5 S31 16 3 15 0 123.639 -0.690 0.007 -0.006 0.500
S31 C21 #5 S11 15 3 16 0 123.639 -0.690 0.010 -0.009 0.500
S21 C21 #5 S31 15 3 15 0 113.681 -1.939 0.010 -0.024 0.500
S31 C21 #5 S21 15 3 15 0 113.681 -1.939 0.010 -0.025 0.500
S31 C31 #6 H41 15 1 5 0 109.832 0.223 0.019 0.003 0.255
H41 C31 #6 S31 5 1 15 0 109.832 0.223 0.002 0.000 0.018
S31 C31 #6 H51 15 1 5 0 105.827 -3.782 0.019 -0.045 0.255
H51 C31 #6 S31 5 1 15 0 105.827 -3.782 0.001 0.000 0.018
S31 C31 #6 C31A 15 1 1 0 111.980 4.583 0.019 0.047 0.217
C31A C31 #6 S31 1 1 15 0 111.980 4.583 0.020 0.032 0.139
H41 C31 #6 H51 5 1 5 0 107.203 -1.633 0.002 -0.001 0.115
H51 C31 #6 H41 5 1 5 0 107.203 -1.633 0.001 -0.001 0.115
H41 C31 #6 C31A 5 1 1 0 111.438 0.889 0.002 0.000 0.070
C31A C31 #6 H41 1 1 5 0 111.438 0.889 0.020 0.010 0.227
H51 C31 #6 C31A 5 1 1 0 110.304 -0.245 0.001 0.000 0.070
C31A C31 #6 H51 1 1 5 0 110.304 -0.245 0.020 -0.003 0.227
C31 C31A #12 S31A 1 1 15 0 111.980 4.583 0.020 0.032 0.139
S31A C31A #12 C31 15 1 1 0 111.980 4.583 0.019 0.047 0.217
C31 C31A #12 H41A 1 1 5 0 111.438 0.889 0.020 0.010 0.227
H41A C31A #12 C31 5 1 1 0 111.438 0.889 0.002 0.000 0.070
C31 C31A #12 H51A 1 1 5 0 110.300 -0.249 0.020 -0.003 0.227
H51A C31A #12 C31 5 1 1 0 110.300 -0.249 0.001 0.000 0.070
S31A C31A #12 H41A 15 1 5 0 109.831 0.222 0.019 0.003 0.255
H41A C31A #12 S31A 5 1 15 0 109.831 0.222 0.002 0.000 0.018
S31A C31A #12 H51A 15 1 5 0 105.828 -3.781 0.019 -0.045 0.255
H51A C31A #12 S31A 5 1 15 0 105.828 -3.781 0.001 0.000 0.018
H41A C31A #12 H51A 5 1 5 0 107.206 -1.630 0.002 -0.001 0.115
H51A C31A #12 H41A 5 1 5 0 107.206 -1.630 0.001 -0.001 0.115
C31A S31A #13 C21A 1 15 3 0 100.740 3.414 0.019 0.048 0.300
C21A S31A #13 C31A 3 15 1 0 100.740 3.414 0.010 0.026 0.300
S31A C21A #16 S11A 15 3 16 0 123.633 -0.696 0.010 -0.009 0.500
S11A C21A #16 S31A 16 3 15 0 123.633 -0.696 0.007 -0.006 0.500
S31A C21A #16 S21A 15 3 15 0 113.682 -1.938 0.010 -0.025 0.500
S21A C21A #16 S31A 15 3 15 0 113.682 -1.938 0.010 -0.024 0.500
S11A C21A #16 S21A 16 3 15 0 122.681 -1.648 0.007 -0.014 0.500
S21A C21A #16 S11A 15 3 16 0 122.681 -1.648 0.010 -0.020 0.500
C21A S21A #18 C11A 3 15 1 0 98.916 1.590 0.010 0.012 0.300
C11A S21A #18 C21A 1 15 3 0 98.916 1.590 0.002 0.003 0.300
S21A C11A #19 H11A 15 1 5 0 109.166 -0.443 0.002 -0.001 0.255
H11A C11A #19 S21A 5 1 15 0 109.166 -0.443 0.000 0.000 0.018
S21A C11A #19 H21A 15 1 5 0 110.744 1.135 0.002 0.002 0.255
H21A C11A #19 S21A 5 1 15 0 110.744 1.135 0.000 0.000 0.018
S21A C11A #19 H31A 15 1 5 0 110.716 1.107 0.002 0.002 0.255
H31A C11A #19 S21A 5 1 15 0 110.716 1.107 0.000 0.000 0.018
H11A C11A #19 H21A 5 1 5 0 108.416 -0.420 0.000 0.000 0.115
H21A C11A #19 H11A 5 1 5 0 108.416 -0.420 0.000 0.000 0.115
H11A C11A #19 H31A 5 1 5 0 108.448 -0.388 0.000 0.000 0.115
H31A C11A #19 H11A 5 1 5 0 108.448 -0.388 0.000 0.000 0.115
H21A C11A #19 H31A 5 1 5 0 109.288 0.452 0.000 0.000 0.115
H31A C11A #19 H21A 5 1 5 0 109.288 0.452 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0696
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S11 C21 S21 S31 #3 16 3 15 15 0.661 0.001 0.130
S11 C21 S31 S21 #2 16 3 15 15 -0.669 0.001 0.130
S21 C21 S31 S11 #1 15 3 15 16 0.608 0.001 0.130
S31A C21A S11A S21A #18 15 3 16 15 -0.677 0.001 0.130
S31A C21A S21A S11A #17 15 3 15 16 0.615 0.001 0.130
S11A C21A S21A S31A #13 16 3 15 15 -0.669 0.001 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0072
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S11 C21 #5 S21 #2 C11 16 3 15 1 0 -88.151 1.422 0.000 1.423 0.000
S11 C21 #5 S31 #3 C31 16 3 15 1 0 -71.843 1.285 0.000 1.423 0.000
S21 C21 #5 S31 #3 C31 15 3 15 1 0 108.887 1.274 0.000 1.423 0.000
S31 C21 #5 S21 #2 C11 15 3 15 1 0 91.127 1.422 0.000 1.423 0.000
S31 C31 #6 C31A #12 S31A 15 1 1 15 0 180.000 0.000 -0.177 0.000 0.049
S31 C31 #6 C31A #12 H41A 15 1 1 5 0 -56.528 0.441 1.142 -0.644 0.367
S31 C31 #6 C31A #12 H51A 15 1 1 5 0 62.425 0.331 1.142 -0.644 0.367
C21 S21 #2 C11 #4 H11 3 15 1 5 0 -178.808 0.000 0.000 0.000 0.400
C21 S21 #2 C11 #4 H21 3 15 1 5 0 61.892 0.001 0.000 0.000 0.400
C21 S21 #2 C11 #4 H31 3 15 1 5 0 -59.493 0.000 0.000 0.000 0.400
C21 S31 #3 C31 #6 H41 3 15 1 5 0 52.474 0.015 0.000 0.000 0.400
C21 S31 #3 C31 #6 H51 3 15 1 5 0 167.879 0.039 0.000 0.000 0.400
C21 S31 #3 C31 #6 C31A 3 15 1 1 0 -71.898 0.038 0.000 0.000 0.400
C31 C31A #12 S31A #13 C21A 1 1 15 3 0 71.894 0.038 0.000 0.000 0.400
H41 C31 #6 C31A #12 S31A 5 1 1 15 0 56.528 0.441 1.142 -0.644 0.367
H41 C31 #6 C31A #12 H41A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314
H41 C31 #6 C31A #12 H51A 5 1 1 5 0 -61.047 -0.850 0.284 -1.386 0.314
H51 C31 #6 C31A #12 S31A 5 1 1 15 0 -62.423 0.331 1.142 -0.644 0.367
H51 C31 #6 C31A #12 H41A 5 1 1 5 0 61.049 -0.850 0.284 -1.386 0.314
H51 C31 #6 C31A #12 H51A 5 1 1 5 0 -179.998 0.000 0.284 -1.386 0.314
C31A S31A #13 C21A #16 S11A 1 15 3 16 0 71.848 1.285 0.000 1.423 0.000
C31A S31A #13 C21A #16 S21A 1 15 3 15 0 -108.890 1.274 0.000 1.423 0.000
S31A C21A #16 S21A #18 C11A 15 3 15 1 0 -91.126 1.422 0.000 1.423 0.000
H41A C31A #12 S31A #13 C21A 5 1 15 3 0 -52.478 0.015 0.000 0.000 0.400
H51A C31A #12 S31A #13 C21A 5 1 15 3 0 -167.888 0.039 0.000 0.000 0.400
C21A S21A #18 C11A #19 H11A 3 15 1 5 0 178.812 0.000 0.000 0.000 0.400
C21A S21A #18 C11A #19 H21A 3 15 1 5 0 -61.895 0.001 0.000 0.000 0.400
C21A S21A #18 C11A #19 H31A 3 15 1 5 0 59.496 0.000 0.000 0.000 0.400
S11A C21A #16 S21A #18 C11A 16 3 15 1 0 88.144 1.422 0.000 1.423 0.000
TOTAL TORSION STRAIN ENERGY = 10.8347
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.429 5.131 22.655 -17.524 -36.394 10.835
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C11 #4 S11 #1 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118
C11 #4 S31 #3 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128
C31 #6 S11 #1 3.569 0.485 1.367 -0.883 -6.014 4.372 0.118
C31 #6 S21 #2 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128
H11 #7 C21 #5 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027
H21 #8 S11 #1 3.385 0.165 0.455 -0.290 0.000 4.159 0.038
H21 #8 S31 #3 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044
H21 #8 C21 #5 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H31 #9 S11 #1 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038
H31 #9 S31 #3 3.313 0.087 0.357 -0.270 0.000 3.929 0.044
H31 #9 C21 #5 2.888 0.182 0.425 -0.243 0.000 3.633 0.027
H41 #10 S11 #1 3.127 0.573 1.055 -0.482 0.000 4.159 0.038
H41 #10 S21 #2 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044
H41 #10 C21 #5 2.871 0.201 0.454 -0.253 0.000 3.633 0.027
H51 #11 S11 #1 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038
H51 #11 C21 #5 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027
C31A #12 S11 #1 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118
C31A #12 S21 #2 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128
C31A #12 C21 #5 3.299 0.181 0.625 -0.445 11.322 3.961 0.068
S31A #13 S11 #1 5.545 -0.120 0.018 -0.139 8.367 4.529 0.263
S31A #13 S21 #2 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268
S31A #13 S31 #3 4.451 -0.264 0.212 -0.475 7.616 4.369 0.268
S31A #13 C21 #5 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129
S31A #13 H41 #10 2.968 0.629 1.176 -0.547 0.000 3.929 0.044
S31A #13 H51 #11 3.002 0.538 1.046 -0.508 0.000 3.929 0.044
H41A #14 S21 #2 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044
H41A #14 S31 #3 2.968 0.629 1.176 -0.547 0.000 3.929 0.044
H41A #14 C21 #5 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027
H41A #14 H41 #10 3.094 -0.020 0.013 -0.033 0.000 2.970 0.022
H41A #14 H51 #11 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H51A #15 S11 #1 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038
H51A #15 S21 #2 3.185 0.208 0.556 -0.348 0.000 3.929 0.044
H51A #15 S31 #3 3.002 0.538 1.046 -0.509 0.000 3.929 0.044
H51A #15 C21 #5 2.899 0.171 0.408 -0.238 0.000 3.633 0.027
H51A #15 H41 #10 2.531 0.031 0.153 -0.122 0.000 2.970 0.022
H51A #15 H51 #11 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
C21A #16 S31 #3 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129
C21A #16 C31 #6 3.299 0.181 0.626 -0.445 11.322 3.961 0.068
C21A #16 H41 #10 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027
C21A #16 H51 #11 2.899 0.171 0.409 -0.238 0.000 3.633 0.027
C21A #16 H41A #14 2.871 0.201 0.454 -0.253 0.000 3.633 0.027
C21A #16 H51A #15 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027
S11A #17 S31 #3 5.545 -0.120 0.018 -0.139 8.368 4.529 0.263
S11A #17 C31 #6 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118
S11A #17 H51 #11 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038
S11A #17 C31A #12 3.569 0.485 1.368 -0.883 -6.015 4.372 0.118
S11A #17 H41A #14 3.127 0.573 1.056 -0.482 0.000 4.159 0.038
S11A #17 H51A #15 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038
S21A #18 S31 #3 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268
S21A #18 C31 #6 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128
S21A #18 H41 #10 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044
S21A #18 H51 #11 3.185 0.208 0.556 -0.348 0.000 3.929 0.044
S21A #18 C31A #12 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128
S21A #18 H41A #14 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044
C11A #19 S31A #13 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128
C11A #19 S11A #17 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118
H11A #20 C21A #16 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027
H21A #21 S31A #13 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044
H21A #21 C21A #16 2.911 0.159 0.390 -0.231 0.000 3.633 0.027
H21A #21 S11A #17 3.385 0.165 0.455 -0.290 0.000 4.159 0.038
H31A #22 S31A #13 3.313 0.087 0.357 -0.270 0.000 3.929 0.044
H31A #22 C21A #16 2.888 0.182 0.425 -0.243 0.000 3.633 0.027
H31A #22 S11A #17 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
OBAFLUORIN ACETONITRILE SOLVATE 981051410
New Structure Name/Conformational Index: DIGLEK
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CO O2 #2 OC=O O11 #3 O=CN O13 #4 OC=C
O14 #5 OC=C O15 #6 O2N O16 #7 O2N N1 #8 NC=O
N2 #9 NO2 C1 #10 COO C2 #11 CR4R C3 #12 CR4R
C4 #13 CR C5 #14 CB C6 #15 CB C7 #16 CB
C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 C=ON
C12 #21 CB C13 #22 CB C14 #23 CB C15 #24 CB
C16 #25 CB C17 #26 CB H2 #27 HC H3 #28 HC
H41 #29 HC H42 #30 HC H6 #31 HC H7 #32 HC
H9 #33 HC H10 #34 HC H15 #35 HC H16 #36 HC
H17 #37 HC H1 #38 HNCO H14 #39 HOCC H13 #40 HOCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O11 #3 7 O13 #4 6
O14 #5 6 O15 #6 32 O16 #7 32 N1 #8 10
N2 #9 45 C1 #10 3 C2 #11 20 C3 #12 20
C4 #13 1 C5 #14 37 C6 #15 37 C7 #16 37
C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 3
C12 #21 37 C13 #22 37 C14 #23 37 C15 #24 37
C16 #25 37 C17 #26 37 H2 #27 5 H3 #28 5
H41 #29 5 H42 #30 5 H6 #31 5 H7 #32 5
H9 #33 5 H10 #34 5 H15 #35 5 H16 #36 5
H17 #37 5 H1 #38 28 H14 #39 29 H13 #40 29
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O11 #3 0.000 O13 #4 0.000
O14 #5 0.000 O15 #6 0.000 O16 #7 0.000 N1 #8 0.000
N2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000
C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000
C12 #21 0.000 C13 #22 0.000 C14 #23 0.000 C15 #24 0.000
C16 #25 0.000 C17 #26 0.000 H2 #27 0.000 H3 #28 0.000
H41 #29 0.000 H42 #30 0.000 H6 #31 0.000 H7 #32 0.000
H9 #33 0.000 H10 #34 0.000 H15 #35 0.000 H16 #36 0.000
H17 #37 0.000 H1 #38 0.000 H14 #39 0.000 H13 #40 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.408 O11 #3 -0.570 O13 #4 -0.532
O14 #5 -0.532 O15 #6 -0.520 O16 #7 -0.520 N1 #8 -0.655
N2 #9 0.907 C1 #10 0.667 C2 #11 0.278 C3 #12 0.258
C4 #13 0.143 C5 #14 -0.143 C6 #15 -0.150 C7 #16 -0.150
C8 #17 0.133 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.544
C12 #21 0.086 C13 #22 0.083 C14 #23 0.083 C15 #24 -0.150
C16 #25 -0.150 C17 #26 -0.150 H2 #27 0.000 H3 #28 0.000
H41 #29 0.000 H42 #30 0.000 H6 #31 0.150 H7 #32 0.150
H9 #33 0.150 H10 #34 0.150 H15 #35 0.150 H16 #36 0.150
H17 #37 0.150 H1 #38 0.370 H14 #39 0.450 H13 #40 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 87.73653
Bond Stretching 5.41270
Angle Bending 13.60758
Out-of-Plane Bending 0.08715
Stretch-Bend 0.24989
Bond Torsion
Rotatable Bonds 2.04098
Ring Bonds 2.24634
Total Torsion 4.28733
Nonbonded
vdW Repulsion 100.70802
vdW Attraction -55.84608
Net vdW 44.86195
Electrostatic 19.22993
RMS gradient = 4.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #10 7 3 0 1.209 1.222 -0.013 0.151 12.950
O2 #2 C1 #10 6 3 0 1.356 1.355 0.001 0.000 5.801
O2 #2 C3 #12 6 20 0 1.468 1.433 0.035 0.451 5.623
O11 #3 C11 #20 7 3 0 1.229 1.222 0.007 0.051 12.950
O13 #4 C13 #22 6 37 0 1.375 1.376 -0.001 0.001 5.614
O13 #4 H13 #40 6 29 0 0.986 0.973 0.013 0.087 7.839
O14 #5 C14 #23 6 37 0 1.365 1.376 -0.011 0.048 5.614
O14 #5 H14 #39 6 29 0 0.979 0.973 0.006 0.019 7.839
O15 #6 N2 #9 32 45 0 1.239 1.233 0.006 0.026 9.420
O16 #7 N2 #9 32 45 0 1.240 1.233 0.007 0.031 9.420
N1 #8 C2 #11 10 20 0 1.485 1.456 0.029 0.250 4.240
N1 #8 C11 #20 10 3 0 1.379 1.369 0.010 0.039 5.829
N1 #8 H1 #38 10 28 0 1.013 1.015 -0.002 0.002 6.663
N2 #9 C8 #17 45 37 0 1.468 1.431 0.037 0.426 4.705
C1 #10 C2 #11 3 20 0 1.545 1.530 0.015 0.055 3.298
C2 #11 C3 #12 20 20 0 1.550 1.526 0.024 0.144 3.663
C2 #11 H2 #27 20 5 0 1.097 1.093 0.004 0.005 4.852
C3 #12 C4 #13 20 1 0 1.531 1.504 0.027 0.226 4.650
C3 #12 H3 #28 20 5 0 1.098 1.093 0.005 0.009 4.852
C4 #13 C5 #14 1 37 0 1.511 1.486 0.025 0.213 4.957
C4 #13 H41 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C4 #13 H42 #30 1 5 0 1.097 1.093 0.004 0.007 4.766
C5 #14 C6 #15 37 37 0 1.403 1.374 0.029 0.319 5.573
C5 #14 C10 #19 37 37 0 1.405 1.374 0.031 0.367 5.573
C6 #15 C7 #16 37 37 0 1.398 1.374 0.024 0.217 5.573
C6 #15 H6 #31 37 5 0 1.088 1.084 0.004 0.007 5.306
C7 #16 C8 #17 37 37 0 1.400 1.374 0.026 0.250 5.573
C7 #16 H7 #32 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #17 C9 #18 37 37 0 1.399 1.374 0.025 0.236 5.573
C9 #18 C10 #19 37 37 0 1.397 1.374 0.023 0.207 5.573
C9 #18 H9 #33 37 5 0 1.088 1.084 0.004 0.007 5.306
C10 #19 H10 #34 37 5 0 1.089 1.084 0.005 0.008 5.306
C11 #20 C12 #21 3 37 1 1.486 1.457 0.029 0.252 4.488
C12 #21 C13 #22 37 37 0 1.402 1.374 0.028 0.303 5.573
C12 #21 C17 #26 37 37 0 1.404 1.374 0.030 0.342 5.573
C13 #22 C14 #23 37 37 0 1.393 1.374 0.019 0.142 5.573
C14 #23 C15 #24 37 37 0 1.387 1.374 0.013 0.069 5.573
C15 #24 C16 #25 37 37 0 1.394 1.374 0.020 0.158 5.573
C15 #24 H15 #35 37 5 0 1.087 1.084 0.003 0.003 5.306
C16 #25 C17 #26 37 37 0 1.400 1.374 0.026 0.265 5.573
C16 #25 H16 #36 37 5 0 1.088 1.084 0.004 0.006 5.306
C17 #26 H17 #37 37 5 0 1.086 1.084 0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 5.4127
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O2 #2 C3 3 6 20 4 92.736 91.216 1.520 0.088 1.748
C13 O13 #4 H13 37 6 29 0 107.230 105.409 1.821 0.052 0.726
C14 O14 #5 H14 37 6 29 0 105.236 105.409 -0.173 0.000 0.726
C2 N1 #8 C11 20 10 3 0 120.622 122.540 -1.918 0.077 0.936
C2 N1 #8 H1 20 10 28 0 119.378 123.394 -4.016 0.202 0.555
C11 N1 #8 H1 3 10 28 0 119.961 120.277 -0.316 0.001 0.575
O15 N2 #9 O16 32 45 32 0 124.479 128.036 -3.557 0.417 1.467
O15 N2 #9 C8 32 45 37 0 117.815 117.857 -0.042 0.000 1.298
O16 N2 #9 C8 32 45 37 0 117.705 117.857 -0.152 0.001 1.298
O1 C1 #10 O2 7 3 6 0 128.540 124.425 4.115 0.417 1.155
O1 C1 #10 C2 7 3 20 0 137.353 129.492 7.861 0.913 0.713
O2 C1 #10 C2 6 3 20 4 94.078 93.130 0.948 0.029 1.495
N1 C2 #11 C1 10 20 3 0 116.202 113.988 2.214 0.107 1.016
N1 C2 #11 C3 10 20 20 0 117.991 113.170 4.821 0.508 1.032
N1 C2 #11 H2 10 20 5 0 111.727 112.010 -0.283 0.001 0.663
C1 C2 #11 C3 3 20 20 4 82.706 88.961 -6.255 1.364 1.524
C1 C2 #11 H2 3 20 5 0 111.178 112.989 -1.811 0.045 0.624
C3 C2 #11 H2 20 20 5 0 114.079 113.940 0.139 0.000 0.564
O2 C3 #12 C2 6 20 20 4 89.612 93.413 -3.801 0.466 1.433
O2 C3 #12 C4 6 20 1 0 108.555 110.677 -2.122 0.123 1.231
O2 C3 #12 H3 6 20 5 0 108.962 111.352 -2.390 0.104 0.818
C2 C3 #12 C4 20 20 1 0 123.094 113.313 9.781 0.981 0.502
C2 C3 #12 H3 20 20 5 0 112.028 113.940 -1.912 0.046 0.564
C4 C3 #12 H3 1 20 5 0 111.634 114.057 -2.423 0.055 0.417
C3 C4 #13 C5 20 1 37 0 112.738 107.428 5.310 0.626 1.052
C3 C4 #13 H41 20 1 5 0 109.822 111.000 -1.178 0.022 0.706
C3 C4 #13 H42 20 1 5 0 109.655 111.000 -1.345 0.028 0.706
C5 C4 #13 H41 37 1 5 0 108.117 109.491 -1.374 0.026 0.627
C5 C4 #13 H42 37 1 5 0 109.912 109.491 0.421 0.002 0.627
H41 C4 #13 H42 5 1 5 0 106.389 108.836 -2.447 0.069 0.516
C4 C5 #14 C6 1 37 37 0 121.394 120.419 0.975 0.017 0.803
C4 C5 #14 C10 1 37 37 0 119.659 120.419 -0.760 0.010 0.803
C6 C5 #14 C10 37 37 37 0 118.914 119.977 -1.063 0.017 0.669
C5 C6 #15 C7 37 37 37 0 120.668 119.977 0.691 0.007 0.669
C5 C6 #15 H6 37 37 5 0 120.844 120.571 0.273 0.001 0.563
C7 C6 #15 H6 37 37 5 0 118.488 120.571 -2.083 0.054 0.563
C6 C7 #16 C8 37 37 37 0 119.630 119.977 -0.347 0.002 0.669
C6 C7 #16 H7 37 37 5 0 119.119 120.571 -1.452 0.026 0.563
C8 C7 #16 H7 37 37 5 0 121.250 120.571 0.679 0.006 0.563
N2 C8 #17 C7 45 37 37 0 119.755 112.337 7.418 1.274 1.114
N2 C8 #17 C9 45 37 37 0 119.793 112.337 7.456 1.287 1.114
C7 C8 #17 C9 37 37 37 0 120.452 119.977 0.475 0.003 0.669
C8 C9 #18 C10 37 37 37 0 119.482 119.977 -0.495 0.004 0.669
C8 C9 #18 H9 37 37 5 0 121.233 120.571 0.662 0.005 0.563
C10 C9 #18 H9 37 37 5 0 119.282 120.571 -1.289 0.021 0.563
C5 C10 #19 C9 37 37 37 0 120.810 119.977 0.833 0.010 0.669
C5 C10 #19 H10 37 37 5 0 120.553 120.571 -0.018 0.000 0.563
C9 C10 #19 H10 37 37 5 0 118.636 120.571 -1.935 0.047 0.563
O11 C11 #20 N1 7 3 10 0 122.526 127.152 -4.626 0.439 0.907
O11 C11 #20 C12 7 3 37 1 119.257 119.968 -0.711 0.008 0.734
N1 C11 #20 C12 10 3 37 1 118.147 112.495 5.652 0.741 1.101
C11 C12 #21 C13 3 37 37 1 118.961 114.475 4.486 0.341 0.798
C11 C12 #21 C17 3 37 37 1 122.043 114.475 7.568 0.949 0.798
C13 C12 #21 C17 37 37 37 0 118.996 119.977 -0.981 0.014 0.669
O13 C13 #22 C12 6 37 37 0 123.606 116.495 7.111 1.020 0.968
O13 C13 #22 C14 6 37 37 0 116.376 116.495 -0.119 0.000 0.968
C12 C13 #22 C14 37 37 37 0 120.017 119.977 0.040 0.000 0.669
O14 C14 #23 C13 6 37 37 0 120.163 116.495 3.668 0.278 0.968
O14 C14 #23 C15 6 37 37 0 118.781 116.495 2.286 0.109 0.968
C13 C14 #23 C15 37 37 37 0 121.056 119.977 1.079 0.017 0.669
C14 C15 #24 C16 37 37 37 0 119.370 119.977 -0.607 0.005 0.669
C14 C15 #24 H15 37 37 5 0 119.955 120.571 -0.616 0.005 0.563
C16 C15 #24 H15 37 37 5 0 120.671 120.571 0.100 0.000 0.563
C15 C16 #25 C17 37 37 37 0 120.258 119.977 0.281 0.001 0.669
C15 C16 #25 H16 37 37 5 0 119.604 120.571 -0.967 0.012 0.563
C17 C16 #25 H16 37 37 5 0 120.137 120.571 -0.434 0.002 0.563
C12 C17 #26 C16 37 37 37 0 120.265 119.977 0.288 0.001 0.669
C12 C17 #26 H17 37 37 5 0 121.757 120.571 1.186 0.017 0.563
C16 C17 #26 H17 37 37 5 0 117.957 120.571 -2.614 0.086 0.563
TOTAL ANGLE STRAIN ENERGY = 13.6076
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O2 #2 C3 3 6 20 4 92.736 1.520 0.001 0.002 0.456
C3 O2 #2 C1 20 6 3 4 92.736 1.520 0.035 0.050 0.379
C13 O13 #4 H13 37 6 29 0 107.230 1.821 -0.001 -0.001 0.241
H13 O13 #4 C13 29 6 37 0 107.230 1.821 0.013 0.007 0.130
C14 O14 #5 H14 37 6 29 0 105.236 -0.173 -0.011 0.001 0.241
H14 O14 #5 C14 29 6 37 0 105.236 -0.173 0.006 0.000 0.130
C2 N1 #8 C11 20 10 3 0 120.622 -1.918 0.029 -0.043 0.300
C11 N1 #8 C2 3 10 20 0 120.622 -1.918 0.010 -0.014 0.300
C2 N1 #8 H1 20 10 28 0 119.378 -4.016 0.029 -0.089 0.300
H1 N1 #8 C2 28 10 20 0 119.378 -4.016 -0.002 0.002 0.100
C11 N1 #8 H1 3 10 28 0 119.961 -0.316 0.010 -0.001 0.137
H1 N1 #8 C11 28 10 3 0 119.961 -0.316 -0.002 0.000 0.066
O15 N2 #9 O16 32 45 32 0 124.479 -3.557 0.006 -0.017 0.300
O16 N2 #9 O15 32 45 32 0 124.479 -3.557 0.007 -0.018 0.300
O15 N2 #9 C8 32 45 37 0 117.815 -0.042 0.006 0.000 0.300
C8 N2 #9 O15 37 45 32 0 117.815 -0.042 0.037 -0.001 0.300
O16 N2 #9 C8 32 45 37 0 117.705 -0.152 0.007 -0.001 0.300
C8 N2 #9 O16 37 45 32 0 117.705 -0.152 0.037 -0.004 0.300
O1 C1 #10 O2 7 3 6 0 128.540 4.115 -0.013 -0.075 0.578
O2 C1 #10 O1 6 3 7 0 128.540 4.115 0.001 0.005 0.494
O1 C1 #10 C2 7 3 20 0 137.353 7.861 -0.013 -0.214 0.865
C2 C1 #10 O1 20 3 7 0 137.353 7.861 0.015 -0.055 -0.181
O2 C1 #10 C2 6 3 20 4 94.078 0.948 0.001 0.003 1.179
C2 C1 #10 O2 20 3 6 4 94.078 0.948 0.015 0.028 0.752
N1 C2 #11 C1 10 20 3 0 116.202 2.214 0.029 0.049 0.300
C1 C2 #11 N1 3 20 10 0 116.202 2.214 0.015 0.026 0.300
N1 C2 #11 C3 10 20 20 0 117.991 4.821 0.029 0.107 0.300
C3 C2 #11 N1 20 20 10 0 117.991 4.821 0.024 0.087 0.300
N1 C2 #11 H2 10 20 5 0 111.727 -0.283 0.029 -0.006 0.300
H2 C2 #11 N1 5 20 10 0 111.727 -0.283 0.004 0.000 0.100
C1 C2 #11 C3 3 20 20 4 82.706 -6.255 0.015 -0.147 0.607
C3 C2 #11 C1 20 20 3 4 82.706 -6.255 0.024 -0.164 0.437
C1 C2 #11 H2 3 20 5 0 111.178 -1.811 0.015 0.003 -0.049
H2 C2 #11 C1 5 20 3 0 111.178 -1.811 0.004 -0.003 0.171
C3 C2 #11 H2 20 20 5 0 114.079 0.139 0.024 0.001 0.079
H2 C2 #11 C3 5 20 20 0 114.079 0.139 0.004 0.000 0.101
O2 C3 #12 C2 6 20 20 4 89.612 -3.801 0.035 -0.272 0.823
C2 C3 #12 O2 20 20 6 4 89.612 -3.801 0.024 -0.090 0.396
O2 C3 #12 C4 6 20 1 0 108.555 -2.122 0.035 -0.055 0.300
C4 C3 #12 O2 1 20 6 0 108.555 -2.122 0.027 -0.043 0.300
O2 C3 #12 H3 6 20 5 0 108.962 -2.390 0.035 -0.065 0.312
H3 C3 #12 O2 5 20 6 0 108.962 -2.390 0.005 -0.002 0.051
C2 C3 #12 C4 20 20 1 0 123.094 9.781 0.024 0.002 0.004
C4 C3 #12 C2 1 20 20 0 123.094 9.781 0.027 0.117 0.179
C2 C3 #12 H3 20 20 5 0 112.028 -1.912 0.024 -0.009 0.079
H3 C3 #12 C2 5 20 20 0 112.028 -1.912 0.005 -0.002 0.101
C4 C3 #12 H3 1 20 5 0 111.634 -2.423 0.027 -0.047 0.290
H3 C3 #12 C4 5 20 1 0 111.634 -2.423 0.005 -0.003 0.098
C3 C4 #13 C5 20 1 37 0 112.738 5.310 0.027 0.107 0.300
C5 C4 #13 C3 37 1 20 0 112.738 5.310 0.025 0.100 0.300
C3 C4 #13 H41 20 1 5 0 109.822 -1.178 0.027 -0.026 0.327
H41 C4 #13 C3 5 1 20 0 109.822 -1.178 0.004 -0.001 0.069
C3 C4 #13 H42 20 1 5 0 109.655 -1.345 0.027 -0.030 0.327
H42 C4 #13 C3 5 1 20 0 109.655 -1.345 0.004 -0.001 0.069
C5 C4 #13 H41 37 1 5 0 108.117 -1.374 0.025 -0.025 0.287
H41 C4 #13 C5 5 1 37 0 108.117 -1.374 0.004 -0.001 0.074
C5 C4 #13 H42 37 1 5 0 109.912 0.421 0.025 0.008 0.287
H42 C4 #13 C5 5 1 37 0 109.912 0.421 0.004 0.000 0.074
H41 C4 #13 H42 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115
H42 C4 #13 H41 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115
C4 C5 #14 C6 1 37 37 0 121.394 0.975 0.025 0.030 0.485
C6 C5 #14 C4 37 37 1 0 121.394 0.975 0.029 0.022 0.311
C4 C5 #14 C10 1 37 37 0 119.659 -0.760 0.025 -0.023 0.485
C10 C5 #14 C4 37 37 1 0 119.659 -0.760 0.031 -0.019 0.311
C6 C5 #14 C10 37 37 37 0 118.914 -1.063 0.029 0.032 -0.411
C10 C5 #14 C6 37 37 37 0 118.914 -1.063 0.031 0.034 -0.411
C5 C6 #15 C7 37 37 37 0 120.668 0.691 0.029 -0.021 -0.411
C7 C6 #15 C5 37 37 37 0 120.668 0.691 0.024 -0.017 -0.411
C5 C6 #15 H6 37 37 5 0 120.844 0.273 0.029 0.005 0.250
H6 C6 #15 C5 5 37 37 0 120.844 0.273 0.004 0.001 0.279
C7 C6 #15 H6 37 37 5 0 118.488 -2.083 0.024 -0.031 0.250
H6 C6 #15 C7 5 37 37 0 118.488 -2.083 0.004 -0.006 0.279
C6 C7 #16 C8 37 37 37 0 119.630 -0.347 0.024 0.009 -0.411
C8 C7 #16 C6 37 37 37 0 119.630 -0.347 0.026 0.009 -0.411
C6 C7 #16 H7 37 37 5 0 119.119 -1.452 0.024 -0.022 0.250
H7 C7 #16 C6 5 37 37 0 119.119 -1.452 0.004 -0.004 0.279
C8 C7 #16 H7 37 37 5 0 121.250 0.679 0.026 0.011 0.250
H7 C7 #16 C8 5 37 37 0 121.250 0.679 0.004 0.002 0.279
N2 C8 #17 C7 45 37 37 0 119.755 7.418 0.037 0.206 0.300
C7 C8 #17 N2 37 37 45 0 119.755 7.418 0.026 0.143 0.300
N2 C8 #17 C9 45 37 37 0 119.793 7.456 0.037 0.207 0.300
C9 C8 #17 N2 37 37 45 0 119.793 7.456 0.025 0.140 0.300
C7 C8 #17 C9 37 37 37 0 120.452 0.475 0.026 -0.013 -0.411
C9 C8 #17 C7 37 37 37 0 120.452 0.475 0.025 -0.012 -0.411
C8 C9 #18 C10 37 37 37 0 119.482 -0.495 0.025 0.013 -0.411
C10 C9 #18 C8 37 37 37 0 119.482 -0.495 0.023 0.012 -0.411
C8 C9 #18 H9 37 37 5 0 121.233 0.662 0.025 0.010 0.250
H9 C9 #18 C8 5 37 37 0 121.233 0.662 0.004 0.002 0.279
C10 C9 #18 H9 37 37 5 0 119.282 -1.289 0.023 -0.019 0.250
H9 C9 #18 C10 5 37 37 0 119.282 -1.289 0.004 -0.004 0.279
C5 C10 #19 C9 37 37 37 0 120.810 0.833 0.031 -0.027 -0.411
C9 C10 #19 C5 37 37 37 0 120.810 0.833 0.023 -0.020 -0.411
C5 C10 #19 H10 37 37 5 0 120.553 -0.018 0.031 0.000 0.250
H10 C10 #19 C5 5 37 37 0 120.553 -0.018 0.005 0.000 0.279
C9 C10 #19 H10 37 37 5 0 118.636 -1.935 0.023 -0.028 0.250
H10 C10 #19 C9 5 37 37 0 118.636 -1.935 0.005 -0.006 0.279
O11 C11 #20 N1 7 3 10 0 122.526 -4.626 0.007 -0.067 0.771
N1 C11 #20 O11 10 3 7 0 122.526 -4.626 0.010 -0.040 0.353
O11 C11 #20 C12 7 3 37 2 119.257 -0.711 0.007 -0.009 0.707
C12 C11 #20 O11 37 3 7 2 119.257 -0.711 0.029 0.000 0.007
N1 C11 #20 C12 10 3 37 2 118.147 5.652 0.010 0.041 0.300
C12 C11 #20 N1 37 3 10 2 118.147 5.652 0.029 0.123 0.300
C11 C12 #21 C13 3 37 37 1 118.961 4.486 0.029 0.058 0.179
C13 C12 #21 C11 37 37 3 1 118.961 4.486 0.028 0.069 0.217
C11 C12 #21 C17 3 37 37 1 122.043 7.568 0.029 0.098 0.179
C17 C12 #21 C11 37 37 3 1 122.043 7.568 0.030 0.124 0.217
C13 C12 #21 C17 37 37 37 0 118.996 -0.981 0.028 0.029 -0.411
C17 C12 #21 C13 37 37 37 0 118.996 -0.981 0.030 0.030 -0.411
O13 C13 #22 C12 6 37 37 0 123.606 7.111 -0.001 -0.018 0.830
C12 C13 #22 O13 37 37 6 0 123.606 7.111 0.028 0.171 0.339
O13 C13 #22 C14 6 37 37 0 116.376 -0.119 -0.001 0.000 0.830
C14 C13 #22 O13 37 37 6 0 116.376 -0.119 0.019 -0.002 0.339
C12 C13 #22 C14 37 37 37 0 120.017 0.040 0.028 -0.001 -0.411
C14 C13 #22 C12 37 37 37 0 120.017 0.040 0.019 -0.001 -0.411
O14 C14 #23 C13 6 37 37 0 120.163 3.668 -0.011 -0.082 0.830
C13 C14 #23 O14 37 37 6 0 120.163 3.668 0.019 0.060 0.339
O14 C14 #23 C15 6 37 37 0 118.781 2.286 -0.011 -0.051 0.830
C15 C14 #23 O14 37 37 6 0 118.781 2.286 0.013 0.026 0.339
C13 C14 #23 C15 37 37 37 0 121.056 1.079 0.019 -0.021 -0.411
C15 C14 #23 C13 37 37 37 0 121.056 1.079 0.013 -0.015 -0.411
C14 C15 #24 C16 37 37 37 0 119.370 -0.607 0.013 0.008 -0.411
C16 C15 #24 C14 37 37 37 0 119.370 -0.607 0.020 0.013 -0.411
C14 C15 #24 H15 37 37 5 0 119.955 -0.616 0.013 -0.005 0.250
H15 C15 #24 C14 5 37 37 0 119.955 -0.616 0.003 -0.001 0.279
C16 C15 #24 H15 37 37 5 0 120.671 0.100 0.020 0.001 0.250
H15 C15 #24 C16 5 37 37 0 120.671 0.100 0.003 0.000 0.279
C15 C16 #25 C17 37 37 37 0 120.258 0.281 0.020 -0.006 -0.411
C17 C16 #25 C15 37 37 37 0 120.258 0.281 0.026 -0.008 -0.411
C15 C16 #25 H16 37 37 5 0 119.604 -0.967 0.020 -0.012 0.250
H16 C16 #25 C15 5 37 37 0 119.604 -0.967 0.004 -0.003 0.279
C17 C16 #25 H16 37 37 5 0 120.137 -0.434 0.026 -0.007 0.250
H16 C16 #25 C17 5 37 37 0 120.137 -0.434 0.004 -0.001 0.279
C12 C17 #26 C16 37 37 37 0 120.265 0.288 0.030 -0.009 -0.411
C16 C17 #26 C12 37 37 37 0 120.265 0.288 0.026 -0.008 -0.411
C12 C17 #26 H17 37 37 5 0 121.757 1.186 0.030 0.022 0.250
H17 C17 #26 C12 5 37 37 0 121.757 1.186 0.002 0.002 0.279
C16 C17 #26 H17 37 37 5 0 117.957 -2.614 0.026 -0.043 0.250
H17 C17 #26 C16 5 37 37 0 117.957 -2.614 0.002 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2499
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C11 H1 #38 20 10 3 28 1.981 -0.002 -0.020
C2 N1 H1 C11 #20 20 10 28 3 -1.956 -0.002 -0.020
C11 N1 H1 C2 #11 3 10 28 20 1.968 -0.002 -0.020
O15 N2 O16 C8 #17 32 45 32 37 -0.319 0.000 0.150
O15 N2 C8 O16 #7 32 45 37 32 0.297 0.000 0.150
O16 N2 C8 O15 #6 32 45 37 32 -0.297 0.000 0.150
O1 C1 O2 C2 #11 7 3 6 20 1.681 0.009 0.141
O1 C1 C2 O2 #2 7 3 20 6 -1.941 0.012 0.141
O2 C1 C2 O1 #1 6 3 20 7 1.318 0.005 0.141
C4 C5 C6 C10 #19 1 37 37 37 1.840 0.003 0.040
C4 C5 C10 C6 #15 1 37 37 37 -1.808 0.003 0.040
C6 C5 C10 C4 #13 37 37 37 1 1.795 0.003 0.040
C5 C6 C7 H6 #31 37 37 37 5 0.233 0.000 0.015
C5 C6 H6 C7 #16 37 37 5 37 -0.233 0.000 0.015
C7 C6 H6 C5 #14 37 37 5 37 0.228 0.000 0.015
C6 C7 C8 H7 #32 37 37 37 5 0.137 0.000 0.015
C6 C7 H7 C8 #17 37 37 5 37 -0.136 0.000 0.015
C8 C7 H7 C6 #15 37 37 5 37 0.139 0.000 0.015
N2 C8 C7 C9 #18 45 37 37 37 0.231 0.000 0.035
N2 C8 C9 C7 #16 45 37 37 37 -0.231 0.000 0.035
C7 C8 C9 N2 #9 37 37 37 45 0.232 0.000 0.035
C8 C9 C10 H9 #33 37 37 37 5 0.576 0.000 0.015
C8 C9 H9 C10 #19 37 37 5 37 -0.587 0.000 0.015
C10 C9 H9 C8 #17 37 37 5 37 0.575 0.000 0.015
C5 C10 C9 H10 #34 37 37 37 5 -0.295 0.000 0.015
C5 C10 H10 C9 #18 37 37 5 37 0.294 0.000 0.015
C9 C10 H10 C5 #14 37 37 5 37 -0.289 0.000 0.015
O11 C11 N1 C12 #21 7 3 10 37 -2.712 0.019 0.116
O11 C11 C12 N1 #8 7 3 37 10 2.621 0.017 0.116
N1 C11 C12 O11 #3 10 3 37 7 -2.593 0.017 0.116
C11 C12 C13 C17 #26 3 37 37 37 0.111 0.000 0.027
C11 C12 C17 C13 #22 3 37 37 37 -0.114 0.000 0.027
C13 C12 C17 C11 #20 37 37 37 3 0.111 0.000 0.027
O13 C13 C12 C14 #23 6 37 37 37 -0.391 0.000 0.048
O13 C13 C14 C12 #21 6 37 37 37 0.364 0.000 0.048
C12 C13 C14 O13 #4 37 37 37 6 -0.376 0.000 0.048
O14 C14 C13 C15 #24 6 37 37 37 0.096 0.000 0.048
O14 C14 C15 C13 #22 6 37 37 37 -0.095 0.000 0.048
C13 C14 C15 O14 #5 37 37 37 6 0.097 0.000 0.048
C14 C15 C16 H15 #35 37 37 37 5 0.612 0.000 0.015
C14 C15 H15 C16 #25 37 37 5 37 -0.616 0.000 0.015
C16 C15 H15 C14 #23 37 37 5 37 0.620 0.000 0.015
C15 C16 C17 H16 #36 37 37 37 5 0.356 0.000 0.015
C15 C16 H16 C17 #26 37 37 5 37 -0.354 0.000 0.015
C17 C16 H16 C15 #24 37 37 5 37 0.356 0.000 0.015
C12 C17 C16 H17 #37 37 37 37 5 -1.443 0.001 0.015
C12 C17 H17 C16 #25 37 37 5 37 1.466 0.001 0.015
C16 C17 H17 C12 #21 37 37 5 37 -1.411 0.001 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0872
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #10 O2 #2 C3 7 3 6 20 0 -170.940 0.143 0.700 6.500 -0.400
O1 C1 #10 C2 #11 N1 7 3 20 10 0 53.356 0.269 0.000 0.400 0.400
O1 C1 #10 C2 #11 C3 7 3 20 20 0 171.024 0.000 0.000 0.000 0.000
O1 C1 #10 C2 #11 H2 7 3 20 5 0 -75.925 -0.021 0.000 0.000 -0.131
O2 C1 #10 C2 #11 N1 6 3 20 10 0 -124.699 -0.295 0.000 0.000 -0.300
O2 C1 #10 C2 #11 C3 6 3 20 20 4 -7.030 -0.290 0.000 0.000 -0.300
O2 C1 #10 C2 #11 H2 6 3 20 5 0 106.020 -0.262 0.000 0.000 -0.300
O2 C3 #12 C2 #11 N1 6 20 20 10 0 122.331 0.199 0.000 0.000 0.200
O2 C3 #12 C2 #11 C1 6 20 20 3 4 6.477 0.000 0.000 0.000 0.000
O2 C3 #12 C2 #11 H2 6 20 20 5 0 -103.506 -0.066 0.000 0.000 -0.080
O2 C3 #12 C4 #13 C5 6 20 1 37 0 -173.278 0.011 0.000 0.000 0.350
O2 C3 #12 C4 #13 H41 6 20 1 5 0 66.094 0.009 0.000 0.000 0.350
O2 C3 #12 C4 #13 H42 6 20 1 5 0 -50.471 0.021 0.000 0.000 0.350
O11 C11 #20 N1 #8 C2 7 3 10 20 0 -1.857 0.006 0.000 6.000 0.000
O11 C11 #20 N1 #8 H1 7 3 10 28 0 175.856 0.023 1.435 4.975 -0.454
O11 C11 #20 C12 #21 C13 7 3 37 37 1 -20.993 0.290 0.000 2.256 0.000
O11 C11 #20 C12 #21 C17 7 3 37 37 1 159.137 0.286 0.000 2.256 0.000
O13 C13 #22 C12 #21 C11 6 37 37 3 0 2.060 0.009 0.000 7.000 0.000
O13 C13 #22 C12 #21 C17 6 37 37 37 0 -178.067 0.008 0.000 7.000 0.000
O13 C13 #22 C14 #23 O14 6 37 37 6 0 -0.852 0.002 0.000 7.000 0.000
O13 C13 #22 C14 #23 C15 6 37 37 37 0 179.036 0.002 0.000 7.000 0.000
O14 C14 #23 C13 #22 C12 6 37 37 37 0 178.728 0.003 0.000 7.000 0.000
O14 C14 #23 C15 #24 C16 6 37 37 37 0 179.635 0.000 0.000 7.000 0.000
O14 C14 #23 C15 #24 H15 6 37 37 5 0 0.342 0.000 0.000 7.000 0.000
O15 N2 #9 C8 #17 C7 32 45 37 37 0 -179.389 0.000 0.000 1.800 0.000
O15 N2 #9 C8 #17 C9 32 45 37 37 0 0.877 0.000 0.000 1.800 0.000
O16 N2 #9 C8 #17 C7 32 45 37 37 0 0.276 0.000 0.000 1.800 0.000
O16 N2 #9 C8 #17 C9 32 45 37 37 0 -179.458 0.000 0.000 1.800 0.000
N1 C2 #11 C3 #12 C4 10 20 20 1 0 10.280 0.186 0.000 0.000 0.200
N1 C2 #11 C3 #12 H3 10 20 20 5 0 -127.317 0.193 0.000 0.000 0.200
N1 C11 #20 C12 #21 C13 10 3 37 37 1 156.034 0.412 0.000 2.500 0.000
N1 C11 #20 C12 #21 C17 10 3 37 37 1 -23.835 0.408 0.000 2.500 0.000
N2 C8 #17 C7 #16 C6 45 37 37 37 0 -178.981 0.002 0.000 7.000 0.000
N2 C8 #17 C7 #16 H7 45 37 37 5 0 0.859 0.002 0.000 7.000 0.000
N2 C8 #17 C9 #18 C10 45 37 37 37 0 178.753 0.003 0.000 7.000 0.000
N2 C8 #17 C9 #18 H9 45 37 37 5 0 -0.573 0.001 0.000 7.000 0.000
C1 O2 #2 C3 #12 C2 3 6 20 20 4 -7.334 0.209 0.000 0.000 0.217
C1 O2 #2 C3 #12 C4 3 6 20 1 0 117.674 0.399 0.000 0.000 0.400
C1 O2 #2 C3 #12 H3 3 6 20 5 0 -120.554 0.400 0.000 0.000 0.400
C1 C2 #11 N1 #8 C11 3 20 10 3 0 -171.123 0.000 0.000 0.000 0.000
C1 C2 #11 N1 #8 H1 3 20 10 28 0 11.150 0.000 0.000 0.000 0.000
C1 C2 #11 C3 #12 C4 3 20 20 1 0 -105.575 0.173 0.000 0.000 0.200
C1 C2 #11 C3 #12 H3 3 20 20 5 0 116.829 0.082 0.000 0.000 0.083
C2 N1 #8 C11 #20 C12 20 10 3 37 2 -178.781 0.003 0.000 6.000 0.000
C2 C1 #10 O2 #2 C3 20 3 6 20 4 7.374 0.059 0.000 3.600 0.000
C2 C3 #12 C4 #13 C5 20 20 1 37 0 -71.141 0.029 0.000 0.000 0.350
C2 C3 #12 C4 #13 H41 20 20 1 5 0 168.231 0.033 0.000 0.000 0.361
C2 C3 #12 C4 #13 H42 20 20 1 5 0 51.665 0.017 0.000 0.000 0.361
C3 C2 #11 N1 #8 C11 20 20 10 3 0 93.062 0.000 0.000 0.000 0.000
C3 C2 #11 N1 #8 H1 20 20 10 28 0 -84.665 0.000 0.000 0.000 0.000
C3 C4 #13 C5 #14 C6 20 1 37 37 0 -54.795 0.004 0.000 0.000 0.200
C3 C4 #13 C5 #14 C10 20 1 37 37 0 127.323 0.193 0.000 0.000 0.200
C4 C3 #12 C2 #11 H2 1 20 20 5 0 144.443 0.257 0.067 0.081 0.347
C4 C5 #14 C6 #15 C7 1 37 37 37 0 179.771 0.000 0.000 7.000 0.000
C4 C5 #14 C6 #15 H6 1 37 37 5 0 0.043 0.000 0.000 7.000 0.000
C4 C5 #14 C10 #19 C9 1 37 37 37 0 -179.964 0.000 0.000 7.000 0.000
C4 C5 #14 C10 #19 H10 1 37 37 5 0 -0.307 0.000 0.000 7.000 0.000
C5 C4 #13 C3 #12 H3 37 1 20 5 0 66.599 0.010 0.000 0.000 0.350
C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.928 0.002 0.000 7.000 0.000
C5 C6 #15 C7 #16 H7 37 37 37 5 0 -178.916 0.003 0.000 7.000 0.000
C5 C10 #19 C9 #18 C8 37 37 37 37 0 -0.465 0.000 0.000 7.000 0.000
C5 C10 #19 C9 #18 H9 37 37 37 5 0 178.874 0.003 0.000 7.000 0.000
C6 C5 #14 C4 #13 H41 37 37 1 5 0 66.804 -0.343 0.000 -0.420 0.391
C6 C5 #14 C4 #13 H42 37 37 1 5 0 -177.458 0.001 0.000 -0.420 0.391
C6 C5 #14 C10 #19 C9 37 37 37 37 0 2.101 0.009 0.000 7.000 0.000
C6 C5 #14 C10 #19 H10 37 37 37 5 0 -178.241 0.007 0.000 7.000 0.000
C6 C7 #16 C8 #17 C9 37 37 37 37 0 0.751 0.001 0.000 7.000 0.000
C7 C6 #15 C5 #14 C10 37 37 37 37 0 -2.331 0.012 0.000 7.000 0.000
C7 C8 #17 C9 #18 C10 37 37 37 37 0 -0.980 0.002 0.000 7.000 0.000
C7 C8 #17 C9 #18 H9 37 37 37 5 0 179.694 0.000 0.000 7.000 0.000
C8 C7 #16 C6 #15 H6 37 37 37 5 0 -179.338 0.001 0.000 7.000 0.000
C8 C9 #18 C10 #19 H10 37 37 37 5 0 179.871 0.000 0.000 7.000 0.000
C9 C8 #17 C7 #16 H7 37 37 37 5 0 -179.409 0.001 0.000 7.000 0.000
C10 C5 #14 C4 #13 H41 37 37 1 5 0 -111.078 0.004 0.000 -0.420 0.391
C10 C5 #14 C4 #13 H42 37 37 1 5 0 4.660 0.382 0.000 -0.420 0.391
C10 C5 #14 C6 #15 H6 37 37 37 5 0 177.940 0.009 0.000 7.000 0.000
C11 N1 #8 C2 #11 H2 3 10 20 5 0 -42.107 0.000 0.000 0.000 0.000
C11 C12 #21 C13 #22 C14 3 37 37 37 0 -177.488 0.013 0.000 7.000 0.000
C11 C12 #21 C17 #26 C16 3 37 37 37 0 178.077 0.008 0.000 7.000 0.000
C11 C12 #21 C17 #26 H17 3 37 37 5 0 -3.620 0.028 0.000 7.000 0.000
C12 C11 #20 N1 #8 H1 37 3 10 28 2 -1.068 0.002 0.000 6.000 0.000
C12 C13 #22 O13 #4 H13 37 37 6 29 0 11.283 0.107 0.000 2.801 0.000
C12 C13 #22 C14 #23 C15 37 37 37 37 0 -1.384 0.004 0.000 7.000 0.000
C12 C17 #26 C16 #25 C15 37 37 37 37 0 0.179 0.000 0.000 7.000 0.000
C12 C17 #26 C16 #25 H16 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000
C13 C12 #21 C17 #26 C16 37 37 37 37 0 -1.792 0.007 0.000 7.000 0.000
C13 C12 #21 C17 #26 H17 37 37 37 5 0 176.511 0.026 0.000 7.000 0.000
C13 C14 #23 O14 #5 H14 37 37 6 29 0 -1.388 0.002 0.000 2.801 0.000
C13 C14 #23 C15 #24 C16 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000
C13 C14 #23 C15 #24 H15 37 37 37 5 0 -179.548 0.000 0.000 7.000 0.000
C14 C13 #22 O13 #4 H13 37 37 6 29 0 -169.154 0.099 0.000 2.801 0.000
C14 C13 #22 C12 #21 C17 37 37 37 37 0 2.385 0.012 0.000 7.000 0.000
C14 C15 #24 C16 #25 C17 37 37 37 37 0 0.855 0.002 0.000 7.000 0.000
C14 C15 #24 C16 #25 H16 37 37 37 5 0 -178.735 0.003 0.000 7.000 0.000
C15 C14 #23 O14 #5 H14 37 37 6 29 0 178.721 0.001 0.000 2.801 0.000
C15 C16 #25 C17 #26 H17 37 37 37 5 0 -178.188 0.007 0.000 7.000 0.000
C17 C16 #25 C15 #24 H15 37 37 37 5 0 -179.857 0.000 0.000 7.000 0.000
H2 C2 #11 N1 #8 H1 5 20 10 28 0 140.167 0.000 0.000 0.000 0.000
H2 C2 #11 C3 #12 H3 5 20 20 5 0 6.846 0.411 0.000 0.000 0.424
H3 C3 #12 C4 #13 H41 5 20 1 5 0 -54.029 0.008 0.000 0.000 0.344
H3 C3 #12 C4 #13 H42 5 20 1 5 0 -170.595 0.020 0.000 0.000 0.344
H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.819 0.001 0.000 7.000 0.000
H9 C9 #18 C10 #19 H10 5 37 37 5 0 -0.790 0.001 0.000 7.000 0.000
H15 C15 #24 C16 #25 H16 5 37 37 5 0 0.553 0.001 0.000 7.000 0.000
H16 C16 #25 C17 #26 H17 5 37 37 5 0 1.400 0.004 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.2873
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.133 44.862 100.708 -55.846 19.230 2.041
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O13 #4 O11 #3 2.599 1.480 2.575 -1.096 38.045 3.526 0.076
O14 #5 O13 #4 2.690 1.066 1.998 -0.932 25.769 3.558 0.076
O15 #6 O13 #4 3.812 -0.068 0.035 -0.103 23.811 3.590 0.076
O15 #6 O14 #5 4.059 -0.053 0.015 -0.068 22.378 3.590 0.076
O16 #7 O13 #4 4.051 -0.053 0.016 -0.069 22.421 3.590 0.076
N1 #8 O1 #1 3.271 0.019 0.341 -0.322 28.001 3.717 0.070
N1 #8 O2 #2 3.307 0.011 0.329 -0.318 19.820 3.742 0.071
N1 #8 O13 #4 4.208 -0.050 0.015 -0.066 27.202 3.742 0.071
N2 #9 O13 #4 3.540 -0.045 0.183 -0.229 -44.678 3.827 0.069
C1 #10 O11 #3 4.332 -0.042 0.011 -0.053 -28.811 3.776 0.066
C2 #11 O11 #3 2.807 1.051 1.914 -0.863 -13.813 3.747 0.067
C3 #12 O1 #1 3.245 0.052 0.391 -0.339 -11.110 3.747 0.067
C3 #12 O11 #3 3.592 -0.062 0.114 -0.175 -13.405 3.747 0.067
C4 #13 O1 #1 4.208 -0.047 0.015 -0.062 -6.378 3.747 0.067
C4 #13 O11 #3 4.093 -0.053 0.021 -0.075 -6.556 3.747 0.067
C4 #13 N1 #8 3.092 0.513 1.159 -0.645 -7.451 3.914 0.070
C4 #13 C1 #10 3.137 0.476 1.091 -0.615 7.479 3.961 0.068
C5 #14 O2 #2 3.794 -0.059 0.100 -0.159 3.792 3.936 0.063
C5 #14 O11 #3 3.541 -0.021 0.214 -0.235 7.564 3.916 0.061
C5 #14 O13 #4 4.489 -0.042 0.011 -0.053 5.590 3.936 0.063
C5 #14 N1 #8 3.294 0.306 0.829 -0.523 9.333 4.055 0.068
C5 #14 N2 #9 4.273 -0.066 0.043 -0.108 -9.998 4.115 0.069
C5 #14 C1 #10 4.273 -0.063 0.039 -0.101 -7.353 4.095 0.067
C5 #14 C2 #11 3.351 0.236 0.711 -0.475 -2.922 4.075 0.067
C6 #15 O2 #2 4.480 -0.042 0.012 -0.053 4.485 3.936 0.063
C6 #15 O11 #3 3.523 -0.015 0.227 -0.242 7.946 3.916 0.061
C6 #15 O13 #4 4.372 -0.047 0.016 -0.063 5.998 3.936 0.063
C6 #15 O16 #7 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064
C6 #15 N1 #8 4.061 -0.068 0.067 -0.134 7.936 4.055 0.068
C6 #15 N2 #9 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069
C6 #15 C2 #11 3.916 -0.062 0.110 -0.173 -3.492 4.075 0.067
C6 #15 C3 #12 3.083 0.921 1.731 -0.810 -3.075 4.075 0.067
C7 #16 O11 #3 3.816 -0.060 0.084 -0.144 7.344 3.916 0.061
C7 #16 O13 #4 3.823 -0.061 0.091 -0.152 6.849 3.936 0.063
C7 #16 O15 #6 3.585 -0.025 0.220 -0.244 5.344 3.955 0.064
C7 #16 O16 #7 2.741 2.530 3.901 -1.371 6.959 3.955 0.064
C7 #16 C3 #12 4.400 -0.056 0.025 -0.080 -2.887 4.075 0.067
C7 #16 C4 #13 3.826 -0.053 0.147 -0.201 -1.383 4.075 0.067
C8 #17 O11 #3 4.115 -0.056 0.032 -0.088 -6.044 3.916 0.061
C8 #17 O13 #4 3.342 0.100 0.464 -0.363 -6.933 3.936 0.063
C8 #17 C4 #13 4.316 -0.060 0.032 -0.091 1.451 4.075 0.067
C8 #17 C5 #14 2.805 3.815 5.623 -1.808 -1.665 4.193 0.068
C9 #18 O11 #3 4.162 -0.054 0.028 -0.082 6.741 3.916 0.061
C9 #18 O13 #4 3.516 -0.006 0.255 -0.261 7.438 3.936 0.063
C9 #18 O15 #6 2.744 2.507 3.870 -1.363 6.954 3.955 0.064
C9 #18 O16 #7 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064
C9 #18 N1 #8 4.470 -0.052 0.019 -0.072 7.217 4.055 0.068
C9 #18 C4 #13 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067
C9 #18 C6 #15 2.800 3.893 5.724 -1.831 1.966 4.193 0.068
C10 #19 O11 #3 3.888 -0.061 0.067 -0.128 7.210 3.916 0.061
C10 #19 O13 #4 4.102 -0.059 0.037 -0.096 6.388 3.936 0.063
C10 #19 O15 #6 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064
C10 #19 N1 #8 3.572 0.017 0.327 -0.310 9.008 4.055 0.068
C10 #19 N2 #9 3.759 -0.035 0.215 -0.250 -8.896 4.115 0.069
C10 #19 C2 #11 4.140 -0.066 0.054 -0.120 -3.305 4.075 0.067
C10 #19 C3 #12 3.661 -0.015 0.253 -0.267 -2.596 4.075 0.067
C10 #19 C7 #16 2.796 3.944 5.791 -1.847 1.969 4.193 0.068
C11 #20 O13 #4 2.887 0.876 1.671 -0.795 -24.554 3.799 0.067
C11 #20 C1 #10 3.850 -0.065 0.105 -0.170 23.166 3.984 0.068
C11 #20 C3 #12 3.457 0.035 0.364 -0.329 9.959 3.961 0.068
C11 #20 C4 #13 3.800 -0.063 0.115 -0.178 6.731 3.961 0.068
C11 #20 C5 #14 3.434 0.152 0.573 -0.421 -7.438 4.095 0.067
C11 #20 C6 #15 3.884 -0.059 0.130 -0.189 -6.885 4.095 0.067
C11 #20 C7 #16 4.319 -0.061 0.034 -0.094 -6.200 4.095 0.067
C11 #20 C8 #17 4.358 -0.059 0.030 -0.089 5.448 4.095 0.067
C11 #20 C9 #18 3.995 -0.066 0.092 -0.157 -6.696 4.095 0.067
C11 #20 C10 #19 3.517 0.074 0.435 -0.361 -7.594 4.095 0.067
C12 #21 O14 #5 3.670 -0.047 0.151 -0.198 -3.073 3.936 0.063
C12 #21 C2 #11 3.840 -0.055 0.141 -0.196 1.534 4.075 0.067
C12 #21 C5 #14 4.205 -0.068 0.065 -0.133 -0.965 4.193 0.068
C12 #21 C6 #15 4.762 -0.046 0.013 -0.059 -0.892 4.193 0.068
C12 #21 C8 #17 4.494 -0.058 0.028 -0.086 0.838 4.193 0.068
C12 #21 C9 #18 3.930 -0.054 0.153 -0.207 -1.079 4.193 0.068
C12 #21 C10 #19 3.770 -0.016 0.256 -0.271 -1.124 4.193 0.068
C13 #22 O11 #3 2.801 1.691 2.751 -1.061 -4.108 3.916 0.061
C13 #22 O15 #6 4.412 -0.047 0.015 -0.063 -3.192 3.955 0.064
C13 #22 N1 #8 3.692 -0.031 0.219 -0.250 -3.596 4.055 0.068
C13 #22 N2 #9 4.390 -0.061 0.030 -0.091 5.597 4.115 0.069
C13 #22 C5 #14 4.619 -0.053 0.019 -0.072 -0.842 4.193 0.068
C13 #22 C7 #16 4.625 -0.052 0.019 -0.071 -0.879 4.193 0.068
C13 #22 C8 #17 4.001 -0.061 0.123 -0.184 0.899 4.193 0.068
C13 #22 C9 #18 3.670 0.029 0.352 -0.323 -1.105 4.193 0.068
C13 #22 C10 #19 4.016 -0.063 0.117 -0.180 -1.011 4.193 0.068
C14 #23 O11 #3 4.188 -0.053 0.025 -0.078 -3.685 3.916 0.061
C14 #23 O15 #6 4.510 -0.043 0.012 -0.054 -3.124 3.955 0.064
C14 #23 C8 #17 4.756 -0.046 0.013 -0.059 0.758 4.193 0.068
C14 #23 C9 #18 4.301 -0.066 0.049 -0.115 -0.945 4.193 0.068
C14 #23 C10 #19 4.839 -0.042 0.010 -0.053 -0.841 4.193 0.068
C14 #23 C11 #20 3.771 -0.041 0.188 -0.229 2.924 4.095 0.067
C15 #24 O13 #4 3.640 -0.042 0.167 -0.209 5.390 3.936 0.063
C15 #24 C11 #20 4.296 -0.062 0.036 -0.098 -6.233 4.095 0.067
C15 #24 C12 #21 2.811 3.748 5.534 -1.787 -1.126 4.193 0.068
C16 #25 O13 #4 4.162 -0.056 0.030 -0.087 6.297 3.936 0.063
C16 #25 O14 #5 3.642 -0.042 0.166 -0.208 5.389 3.936 0.063
C16 #25 N1 #8 4.304 -0.060 0.031 -0.092 7.493 4.055 0.068
C16 #25 C11 #20 3.807 -0.048 0.167 -0.215 -5.267 4.095 0.067
C16 #25 C13 #22 2.790 4.027 5.900 -1.872 -1.085 4.193 0.068
C17 #26 O11 #3 3.601 -0.036 0.174 -0.210 5.832 3.916 0.061
C17 #26 O13 #4 3.704 -0.051 0.135 -0.186 5.300 3.936 0.063
C17 #26 O14 #5 4.146 -0.057 0.032 -0.089 6.322 3.936 0.063
C17 #26 N1 #8 2.924 1.722 2.847 -1.125 8.229 4.055 0.068
C17 #26 C2 #11 4.399 -0.056 0.025 -0.081 -3.113 4.075 0.067
C17 #26 C9 #18 4.778 -0.045 0.012 -0.058 1.548 4.193 0.068
C17 #26 C10 #19 4.476 -0.059 0.029 -0.088 1.651 4.193 0.068
C17 #26 C14 #23 2.780 4.162 6.076 -1.914 -1.089 4.193 0.068
H2 #27 O1 #1 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036
H2 #27 O2 #2 2.791 0.077 0.298 -0.220 0.000 3.325 0.035
H2 #27 O11 #3 2.646 0.185 0.477 -0.292 0.000 3.280 0.036
H2 #27 C4 #13 3.573 -0.028 0.031 -0.059 0.000 3.599 0.028
H2 #27 C5 #14 4.033 -0.022 0.011 -0.033 0.000 3.793 0.025
H2 #27 C11 #20 2.717 0.445 0.806 -0.361 0.000 3.633 0.027
H3 #28 N1 #8 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030
H3 #28 C1 #10 2.813 0.275 0.563 -0.288 0.000 3.633 0.027
H3 #28 C5 #14 2.864 0.350 0.653 -0.303 0.000 3.793 0.025
H3 #28 C6 #15 2.900 0.294 0.574 -0.280 0.000 3.793 0.025
H3 #28 H2 #27 2.412 0.097 0.264 -0.167 0.000 2.970 0.022
H41 #29 O2 #2 2.730 0.129 0.383 -0.254 0.000 3.325 0.035
H41 #29 C1 #10 3.769 -0.026 0.017 -0.043 0.000 3.633 0.027
H41 #29 C2 #11 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028
H41 #29 C6 #15 2.865 0.348 0.650 -0.302 0.000 3.793 0.025
H41 #29 C10 #19 3.160 0.065 0.226 -0.161 0.000 3.793 0.025
H41 #29 H3 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H42 #30 O2 #2 2.603 0.299 0.644 -0.345 0.000 3.325 0.035
H42 #30 N1 #8 3.011 0.055 0.233 -0.178 0.000 3.563 0.030
H42 #30 C1 #10 3.069 0.051 0.216 -0.164 0.000 3.633 0.027
H42 #30 C2 #11 2.938 0.115 0.325 -0.210 0.000 3.599 0.028
H42 #30 C6 #15 3.437 -0.009 0.084 -0.094 0.000 3.793 0.025
H42 #30 C9 #18 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025
H42 #30 C10 #19 2.589 1.134 1.711 -0.578 0.000 3.793 0.025
H42 #30 C11 #20 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027
H42 #30 H3 #28 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H6 #31 C3 #12 2.925 0.125 0.341 -0.216 4.318 3.599 0.028
H6 #31 C4 #13 2.771 0.305 0.610 -0.306 1.900 3.599 0.028
H6 #31 C8 #17 3.395 -0.004 0.098 -0.101 1.442 3.793 0.025
H6 #31 C9 #18 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H6 #31 C10 #19 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025
H6 #31 H3 #28 2.370 0.134 0.320 -0.186 0.000 2.970 0.022
H6 #31 H41 #29 2.880 -0.021 0.032 -0.053 0.000 2.970 0.022
H7 #32 O16 #7 2.456 0.762 1.293 -0.531 -10.334 3.368 0.034
H7 #32 N2 #9 2.715 0.511 0.899 -0.388 12.257 3.667 0.028
H7 #32 C5 #14 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025
H7 #32 C9 #18 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H7 #32 C10 #19 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H7 #32 H6 #31 2.447 0.074 0.226 -0.152 2.245 2.970 0.022
H9 #33 O15 #6 2.459 0.752 1.279 -0.527 -10.323 3.368 0.034
H9 #33 N2 #9 2.714 0.511 0.900 -0.388 12.257 3.667 0.028
H9 #33 C5 #14 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025
H9 #33 C6 #15 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025
H9 #33 C7 #16 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H9 #33 C13 #22 3.685 -0.024 0.035 -0.059 1.100 3.793 0.025
H9 #33 C14 #23 3.955 -0.023 0.014 -0.037 1.026 3.793 0.025
H10 #34 N1 #8 3.587 -0.030 0.027 -0.057 -8.972 3.563 0.030
H10 #34 C4 #13 2.732 0.371 0.706 -0.334 1.927 3.599 0.028
H10 #34 C6 #15 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H10 #34 C7 #16 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025
H10 #34 C8 #17 3.394 -0.003 0.098 -0.101 1.443 3.793 0.025
H10 #34 C11 #20 3.775 -0.026 0.017 -0.043 7.081 3.633 0.027
H10 #34 C12 #21 3.837 -0.024 0.021 -0.046 1.105 3.793 0.025
H10 #34 H42 #30 2.336 0.169 0.374 -0.205 0.000 2.970 0.022
H10 #34 H9 #33 2.451 0.070 0.221 -0.150 2.240 2.970 0.022
H15 #35 O14 #5 2.600 0.304 0.652 -0.348 -7.507 3.325 0.035
H15 #35 C12 #21 3.897 -0.024 0.017 -0.041 1.088 3.793 0.025
H15 #35 C13 #22 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025
H15 #35 C17 #26 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025
H16 #36 C12 #21 3.418 -0.007 0.090 -0.097 0.929 3.793 0.025
H16 #36 C13 #22 3.878 -0.024 0.018 -0.043 1.046 3.793 0.025
H16 #36 C14 #23 3.386 -0.002 0.101 -0.103 0.897 3.793 0.025
H16 #36 H15 #35 2.486 0.051 0.188 -0.137 2.210 2.970 0.022
H17 #37 N1 #8 2.680 0.445 0.821 -0.376 -11.950 3.563 0.030
H17 #37 C11 #20 2.785 0.317 0.625 -0.307 7.166 3.633 0.027
H17 #37 C13 #22 3.416 -0.007 0.091 -0.097 0.889 3.793 0.025
H17 #37 C14 #23 3.865 -0.024 0.019 -0.043 1.050 3.793 0.025
H17 #37 C15 #24 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H17 #37 H16 #36 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H1 #38 C1 #10 2.721 0.109 0.338 -0.229 22.184 3.299 0.033
H1 #38 C3 #12 3.126 -0.030 0.060 -0.090 7.483 3.276 0.033
H1 #38 C4 #13 3.350 -0.032 0.025 -0.057 5.186 3.276 0.033
H1 #38 C5 #14 3.692 -0.026 0.011 -0.037 -4.712 3.403 0.031
H1 #38 C10 #19 3.709 -0.025 0.010 -0.036 -4.903 3.403 0.031
H1 #38 C12 #21 2.622 0.338 0.677 -0.340 2.973 3.403 0.031
H1 #38 C17 #26 2.593 0.394 0.758 -0.364 -6.972 3.403 0.031
H1 #38 H42 #30 2.920 -0.020 0.012 -0.031 0.000 2.792 0.021
H1 #38 H17 #37 2.096 0.324 0.594 -0.270 8.586 2.792 0.021
H14 #39 O13 #4 2.105 0.027 0.133 -0.107 -36.929 2.469 0.019
H14 #39 C13 #22 2.337 1.355 2.063 -0.707 3.873 3.403 0.031
H14 #39 C15 #24 3.148 -0.021 0.083 -0.104 -5.256 3.403 0.031
H13 #40 O11 #3 1.746 0.532 0.866 -0.333 -47.416 2.443 0.019
H13 #40 C7 #16 3.487 -0.030 0.023 -0.053 -6.338 3.403 0.031
H13 #40 C8 #17 3.377 -0.031 0.035 -0.066 5.800 3.403 0.031
H13 #40 C9 #18 3.665 -0.027 0.012 -0.039 -6.034 3.403 0.031
H13 #40 C11 #20 2.364 0.890 1.454 -0.564 33.656 3.299 0.033
H13 #40 C12 #21 2.462 0.764 1.271 -0.508 3.846 3.403 0.031
H13 #40 C14 #23 3.159 -0.022 0.080 -0.102 2.882 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE 981051410
New Structure Name/Conformational Index: DIHTET
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O4 #1 O=CR O7 #2 O=CR N1 #3 NPYL N2 #4 N5A
C3 #5 C5B C4 #6 C=OR C5 #7 C=C C6 #8 C=C
C7 #9 C=OR C8 #10 C5A C9 #11 C5B C10 #12 CR
C11 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC
H8 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O4 #1 7 O7 #2 7 N1 #3 39 N2 #4 65
C3 #5 64 C4 #6 3 C5 #7 2 C6 #8 2
C7 #9 3 C8 #10 63 C9 #11 64 C10 #12 1
C11 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5
H8 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O4 #1 0.000 O7 #2 0.000 N1 #3 0.000 N2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O4 #1 -0.570 O7 #2 -0.570 N1 #3 0.314 N2 #4 -0.707
C3 #5 0.139 C4 #6 0.642 C5 #7 -0.136 C6 #8 -0.124
C7 #9 0.641 C8 #10 -0.237 C9 #11 -0.086 C10 #12 0.256
C11 #13 0.138 H1 #14 0.150 H2 #15 0.150 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000
H8 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.87684
Bond Stretching 1.18314
Angle Bending 6.20748
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24854
Bond Torsion
Rotatable Bonds -1.46914
Ring Bonds -0.71900
Total Torsion -2.18814
Nonbonded
vdW Repulsion 32.37164
vdW Attraction -18.31442
Net vdW 14.05722
Electrostatic -9.63141
RMS gradient = 2.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O4 #1 C4 #6 7 3 0 1.222 1.222 0.000 0.000 12.950
O7 #2 C7 #9 7 3 0 1.225 1.222 0.003 0.006 12.950
N1 #3 N2 #4 39 65 0 1.352 1.339 0.013 0.063 5.513
N1 #3 C8 #10 39 63 0 1.364 1.364 0.000 0.000 6.301
N1 #3 C10 #12 39 1 0 1.444 1.445 -0.001 0.000 6.114
N2 #4 C3 #5 65 64 0 1.338 1.335 0.003 0.006 8.258
C3 #5 C9 #11 64 64 0 1.403 1.418 -0.015 0.076 4.313
C3 #5 H1 #14 64 5 0 1.083 1.080 0.003 0.004 5.506
C4 #6 C5 #7 3 2 1 1.496 1.468 0.028 0.241 4.565
C4 #6 C9 #11 3 64 1 1.439 1.431 0.008 0.021 5.288
C5 #7 C6 #8 2 2 0 1.350 1.333 0.017 0.183 9.505
C5 #7 H2 #15 2 5 0 1.085 1.083 0.002 0.002 5.170
C6 #8 C7 #9 2 3 1 1.507 1.468 0.039 0.472 4.565
C6 #8 C11 #13 2 1 0 1.496 1.482 0.014 0.062 4.539
C7 #9 C8 #10 3 63 1 1.433 1.423 0.010 0.040 5.468
C8 #10 C9 #11 63 64 0 1.379 1.377 0.002 0.001 7.118
C10 #12 H6 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H8 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C11 #13 H3 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #13 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 1.1831
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #3 C8 65 39 63 0 112.796 112.087 0.709 0.014 1.284
N2 N1 #3 C10 65 39 1 0 119.871 118.049 1.822 0.080 1.111
C8 N1 #3 C10 63 39 1 0 127.334 123.380 3.954 0.285 0.854
N1 N2 #4 C3 39 65 64 0 104.036 101.550 2.486 0.231 1.738
N2 C3 #5 C9 65 64 64 0 112.066 113.570 -1.504 0.046 0.916
N2 C3 #5 H1 65 64 5 0 119.310 118.412 0.898 0.012 0.664
C9 C3 #5 H1 64 64 5 0 128.623 127.405 1.218 0.018 0.546
O4 C4 #6 C5 7 3 2 1 121.779 122.623 -0.844 0.015 0.936
O4 C4 #6 C9 7 3 64 1 124.857 124.133 0.724 0.012 1.071
C5 C4 #6 C9 2 3 64 2 113.364 110.084 3.280 0.238 1.033
C4 C5 #7 C6 3 2 2 1 124.680 111.297 13.383 1.940 0.545
C4 C5 #7 H2 3 2 5 1 113.868 117.291 -3.423 0.128 0.487
C6 C5 #7 H2 2 2 5 0 121.453 121.004 0.449 0.002 0.535
C5 C6 #8 C7 2 2 3 1 120.461 111.297 9.164 0.939 0.545
C5 C6 #8 C11 2 2 1 0 123.314 122.141 1.173 0.020 0.672
C7 C6 #8 C11 3 2 1 1 116.225 116.104 0.121 0.000 0.698
O7 C7 #9 C6 7 3 2 1 121.191 122.623 -1.432 0.042 0.936
O7 C7 #9 C8 7 3 63 1 124.420 126.456 -2.036 0.095 1.036
C6 C7 #9 C8 2 3 63 2 114.389 116.947 -2.558 0.134 0.918
N1 C8 #10 C7 39 63 3 1 129.510 125.395 4.115 0.324 0.900
N1 C8 #10 C9 39 63 64 0 106.196 107.255 -1.059 0.020 0.813
C7 C8 #10 C9 3 63 64 1 124.294 130.065 -5.771 0.582 0.766
C3 C9 #11 C4 64 64 3 1 132.282 128.286 3.996 0.263 0.774
C3 C9 #11 C8 64 64 63 0 104.906 108.239 -3.333 0.216 0.866
C4 C9 #11 C8 3 64 63 1 122.813 124.890 -2.077 0.079 0.828
N1 C10 #12 H6 39 1 5 0 109.460 106.299 3.161 0.174 0.811
N1 C10 #12 H7 39 1 5 0 108.447 106.299 2.148 0.081 0.811
N1 C10 #12 H8 39 1 5 0 108.446 106.299 2.147 0.081 0.811
H6 C10 #12 H7 5 1 5 0 109.752 108.836 0.916 0.009 0.516
H6 C10 #12 H8 5 1 5 0 109.752 108.836 0.916 0.009 0.516
H7 C10 #12 H8 5 1 5 0 110.949 108.836 2.113 0.050 0.516
C6 C11 #13 H3 2 1 5 0 110.521 110.292 0.229 0.001 0.632
C6 C11 #13 H4 2 1 5 0 110.520 110.292 0.228 0.001 0.632
C6 C11 #13 H5 2 1 5 0 111.809 110.292 1.517 0.032 0.632
H3 C11 #13 H4 5 1 5 0 108.616 108.836 -0.220 0.001 0.516
H3 C11 #13 H5 5 1 5 0 107.625 108.836 -1.211 0.017 0.516
H4 C11 #13 H5 5 1 5 0 107.623 108.836 -1.213 0.017 0.516
TOTAL ANGLE STRAIN ENERGY = 6.2075
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #3 C8 65 39 63 0 112.796 0.709 0.013 0.012 0.506
C8 N1 #3 N2 63 39 65 0 112.796 0.709 0.000 0.000 0.741
N2 N1 #3 C10 65 39 1 0 119.871 1.822 0.013 0.018 0.300
C10 N1 #3 N2 1 39 65 0 119.871 1.822 -0.001 -0.001 0.300
C8 N1 #3 C10 63 39 1 0 127.334 3.954 0.000 -0.002 0.500
C10 N1 #3 C8 1 39 63 0 127.334 3.954 -0.001 -0.003 0.313
N1 N2 #4 C3 39 65 64 0 104.036 2.486 0.013 0.042 0.528
C3 N2 #4 N1 64 65 39 0 104.036 2.486 0.003 0.012 0.644
N2 C3 #5 C9 65 64 64 0 112.066 -1.504 0.003 -0.005 0.403
C9 C3 #5 N2 64 64 65 0 112.066 -1.504 -0.015 0.005 0.079
N2 C3 #5 H1 65 64 5 0 119.310 0.898 0.003 0.003 0.436
H1 C3 #5 N2 5 64 65 0 119.310 0.898 0.003 0.000 0.051
C9 C3 #5 H1 64 64 5 0 128.623 1.218 -0.015 -0.017 0.369
H1 C3 #5 C9 5 64 64 0 128.623 1.218 0.003 0.001 0.085
O4 C4 #6 C5 7 3 2 1 121.779 -0.844 0.000 -0.001 0.794
C5 C4 #6 O4 2 3 7 1 121.779 -0.844 0.028 -0.013 0.214
O4 C4 #6 C9 7 3 64 2 124.857 0.724 0.000 0.000 0.300
C9 C4 #6 O4 64 3 7 2 124.857 0.724 0.008 0.004 0.300
C5 C4 #6 C9 2 3 64 3 113.364 3.280 0.028 0.069 0.300
C9 C4 #6 C5 64 3 2 3 113.364 3.280 0.008 0.019 0.300
C4 C5 #7 C6 3 2 2 2 124.680 13.383 0.028 0.105 0.112
C6 C5 #7 C4 2 2 3 2 124.680 13.383 0.017 0.087 0.155
C4 C5 #7 H2 3 2 5 1 113.868 -3.423 0.028 -0.063 0.264
H2 C5 #7 C4 5 2 3 1 113.868 -3.423 0.002 -0.003 0.156
C6 C5 #7 H2 2 2 5 0 121.453 0.449 0.017 0.004 0.207
H2 C5 #7 C6 5 2 2 0 121.453 0.449 0.002 0.000 0.157
C5 C6 #8 C7 2 2 3 2 120.461 9.164 0.017 0.059 0.155
C7 C6 #8 C5 3 2 2 2 120.461 9.164 0.039 0.102 0.112
C5 C6 #8 C11 2 2 1 0 123.314 1.173 0.017 0.010 0.207
C11 C6 #8 C5 1 2 2 0 123.314 1.173 0.014 0.008 0.203
C7 C6 #8 C11 3 2 1 2 116.225 0.121 0.039 0.004 0.292
C11 C6 #8 C7 1 2 3 2 116.225 0.121 0.014 0.001 0.244
O7 C7 #9 C6 7 3 2 1 121.191 -1.432 0.003 -0.007 0.794
C6 C7 #9 O7 2 3 7 1 121.191 -1.432 0.039 -0.030 0.214
O7 C7 #9 C8 7 3 63 2 124.420 -2.036 0.003 -0.004 0.300
C8 C7 #9 O7 63 3 7 2 124.420 -2.036 0.010 -0.016 0.300
C6 C7 #9 C8 2 3 63 3 114.389 -2.558 0.039 -0.076 0.300
C8 C7 #9 C6 63 3 2 3 114.389 -2.558 0.010 -0.020 0.300
N1 C8 #10 C7 39 63 3 1 129.510 4.115 0.000 -0.001 0.300
C7 C8 #10 N1 3 63 39 1 129.510 4.115 0.010 0.032 0.300
N1 C8 #10 C9 39 63 64 0 106.196 -1.059 0.000 0.000 0.422
C9 C8 #10 N1 64 63 39 0 106.196 -1.059 0.002 -0.002 0.409
C7 C8 #10 C9 3 63 64 1 124.294 -5.771 0.010 -0.044 0.300
C9 C8 #10 C7 64 63 3 1 124.294 -5.771 0.002 -0.007 0.300
C3 C9 #11 C4 64 64 3 1 132.282 3.996 -0.015 -0.047 0.300
C4 C9 #11 C3 3 64 64 1 132.282 3.996 0.008 0.023 0.300
C3 C9 #11 C8 64 64 63 0 104.906 -3.333 -0.015 0.004 0.030
C8 C9 #11 C3 63 64 64 0 104.906 -3.333 0.002 -0.003 0.206
C4 C9 #11 C8 3 64 63 1 122.813 -2.077 0.008 -0.012 0.300
C8 C9 #11 C4 63 64 3 1 122.813 -2.077 0.002 -0.002 0.300
N1 C10 #12 H6 39 1 5 0 109.460 3.161 -0.001 -0.004 0.607
H6 C10 #12 N1 5 1 39 0 109.460 3.161 0.000 0.000 0.092
N1 C10 #12 H7 39 1 5 0 108.447 2.148 -0.001 -0.003 0.607
H7 C10 #12 N1 5 1 39 0 108.447 2.148 0.000 0.000 0.092
N1 C10 #12 H8 39 1 5 0 108.446 2.147 -0.001 -0.003 0.607
H8 C10 #12 N1 5 1 39 0 108.446 2.147 0.000 0.000 0.092
H6 C10 #12 H7 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H7 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H6 C10 #12 H8 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H8 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115
H7 C10 #12 H8 5 1 5 0 110.949 2.113 0.000 0.000 0.115
H8 C10 #12 H7 5 1 5 0 110.949 2.113 0.000 0.000 0.115
C6 C11 #13 H3 2 1 5 0 110.521 0.229 0.014 0.002 0.234
H3 C11 #13 C6 5 1 2 0 110.521 0.229 0.002 0.000 0.088
C6 C11 #13 H4 2 1 5 0 110.520 0.228 0.014 0.002 0.234
H4 C11 #13 C6 5 1 2 0 110.520 0.228 0.002 0.000 0.088
C6 C11 #13 H5 2 1 5 0 111.809 1.517 0.014 0.012 0.234
H5 C11 #13 C6 5 1 2 0 111.809 1.517 0.002 0.001 0.088
H3 C11 #13 H4 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H4 C11 #13 H3 5 1 5 0 108.616 -0.220 0.002 0.000 0.115
H3 C11 #13 H5 5 1 5 0 107.625 -1.211 0.002 -0.001 0.115
H5 C11 #13 H3 5 1 5 0 107.625 -1.211 0.002 -0.001 0.115
H4 C11 #13 H5 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
H5 C11 #13 H4 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2485
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C8 C10 #12 65 39 63 1 0.000 0.000 0.020
N2 N1 C10 C8 #10 65 39 1 63 0.000 0.000 0.020
C8 N1 C10 N2 #4 63 39 1 65 0.000 0.000 0.020
N2 C3 C9 H1 #14 65 64 64 5 0.000 0.000 0.052
N2 C3 H1 C9 #11 65 64 5 64 0.000 0.000 0.052
C9 C3 H1 N2 #4 64 64 5 65 0.000 0.000 0.052
O4 C4 C5 C9 #11 7 3 2 64 0.000 0.000 0.130
O4 C4 C9 C5 #7 7 3 64 2 0.000 0.000 0.130
C5 C4 C9 O4 #1 2 3 64 7 0.000 0.000 0.130
C4 C5 C6 H2 #15 3 2 2 5 0.000 0.000 0.012
C4 C5 H2 C6 #8 3 2 5 2 0.000 0.000 0.012
C6 C5 H2 C4 #6 2 2 5 3 0.000 0.000 0.012
C5 C6 C7 C11 #13 2 2 3 1 0.000 0.000 0.026
C5 C6 C11 C7 #9 2 2 1 3 0.000 0.000 0.026
C7 C6 C11 C5 #7 3 2 1 2 0.000 0.000 0.026
O7 C7 C6 C8 #10 7 3 2 63 0.000 0.000 0.130
O7 C7 C8 C6 #8 7 3 63 2 0.000 0.000 0.130
C6 C7 C8 O7 #2 2 3 63 7 0.000 0.000 0.130
N1 C8 C7 C9 #11 39 63 3 64 0.000 0.000 0.050
N1 C8 C9 C7 #9 39 63 64 3 0.000 0.000 0.050
C7 C8 C9 N1 #3 3 63 64 39 0.000 0.000 0.050
C3 C9 C4 C8 #10 64 64 3 63 0.000 0.000 0.040
C3 C9 C8 C4 #6 64 64 63 3 0.000 0.000 0.040
C4 C9 C8 C3 #5 3 64 63 64 0.000 0.000 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O4 C4 #6 C5 #7 C6 7 3 2 2 1 -180.000 0.000 0.362 1.978 0.000
O4 C4 #6 C5 #7 H2 7 3 2 5 1 -0.003 0.000 0.000 2.046 0.000
O4 C4 #6 C9 #11 C3 7 3 64 64 1 0.006 0.000 0.000 2.500 0.000
O4 C4 #6 C9 #11 C8 7 3 64 63 1 179.998 0.000 0.000 2.500 0.000
O7 C7 #9 C6 #8 C5 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000
O7 C7 #9 C6 #8 C11 7 3 2 1 1 0.001 -0.719 -0.401 2.028 -0.318
O7 C7 #9 C8 #10 N1 7 3 63 39 1 0.003 0.000 0.000 2.500 0.000
O7 C7 #9 C8 #10 C9 7 3 63 64 1 179.997 0.000 0.000 2.500 0.000
N1 N2 #4 C3 #5 C9 39 65 64 64 0 -0.003 0.000 0.000 7.000 0.000
N1 N2 #4 C3 #5 H1 39 65 64 5 0 180.000 0.000 0.000 7.000 0.000
N1 C8 #10 C7 #9 C6 39 63 3 2 1 -179.998 0.000 0.000 2.500 0.000
N1 C8 #10 C9 #11 C3 39 63 64 64 0 -0.004 0.000 0.000 7.000 0.000
N1 C8 #10 C9 #11 C4 39 63 64 3 0 -179.998 0.000 0.000 7.000 0.000
N2 N1 #3 C8 #10 C7 65 39 63 3 0 179.998 0.000 0.000 4.000 0.000
N2 N1 #3 C8 #10 C9 65 39 63 64 0 0.003 0.000 0.000 4.000 0.000
N2 N1 #3 C10 #12 H6 65 39 1 5 0 0.000 0.000 0.000 0.000 0.000
N2 N1 #3 C10 #12 H7 65 39 1 5 0 -119.715 0.000 0.000 0.000 0.000
N2 N1 #3 C10 #12 H8 65 39 1 5 0 119.716 0.000 0.000 0.000 0.000
N2 C3 #5 C9 #11 C4 65 64 64 3 0 179.998 0.000 0.000 7.000 0.000
N2 C3 #5 C9 #11 C8 65 64 64 63 0 0.005 0.000 0.000 7.000 0.000
C3 N2 #4 N1 #3 C8 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000
C3 N2 #4 N1 #3 C10 64 65 39 1 0 -179.999 0.000 0.000 4.000 0.000
C3 C9 #11 C4 #6 C5 64 64 3 2 1 -179.998 0.000 0.000 2.500 0.000
C3 C9 #11 C8 #10 C7 64 64 63 3 0 -179.999 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 C7 3 2 2 3 0 -0.003 0.000 0.000 12.000 0.000
C4 C5 #7 C6 #8 C11 3 2 2 1 0 179.998 0.000 0.000 12.000 0.000
C4 C9 #11 C3 #5 H1 3 64 64 5 0 -0.005 0.000 0.000 7.000 0.000
C4 C9 #11 C8 #10 C7 3 64 63 3 0 0.007 0.000 0.000 7.000 0.000
C5 C4 #6 C9 #11 C8 2 3 64 63 1 -0.006 0.000 0.000 2.500 0.000
C5 C6 #8 C7 #9 C8 2 2 3 63 1 0.002 0.000 0.000 2.500 0.000
C5 C6 #8 C11 #13 H3 2 2 1 5 0 -119.868 -0.718 0.501 -0.410 -0.535
C5 C6 #8 C11 #13 H4 2 2 1 5 0 119.864 -0.718 0.501 -0.410 -0.535
C5 C6 #8 C11 #13 H5 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C6 C5 #7 C4 #6 C9 2 2 3 64 1 0.005 0.000 0.000 2.500 0.000
C6 C7 #9 C8 #10 C9 2 3 63 64 1 -0.004 0.000 0.000 2.500 0.000
C7 C6 #8 C5 #7 H2 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
C7 C6 #8 C11 #13 H3 3 2 1 5 2 60.132 0.000 0.000 0.000 -0.108
C7 C6 #8 C11 #13 H4 3 2 1 5 2 -60.135 0.000 0.000 0.000 -0.108
C7 C6 #8 C11 #13 H5 3 2 1 5 2 -179.999 0.000 0.000 0.000 -0.108
C7 C8 #10 N1 #3 C10 3 63 39 1 0 -0.004 0.000 0.000 4.000 0.000
C8 N1 #3 C10 #12 H6 63 39 1 5 0 -179.998 0.000 0.000 0.000 -0.113
C8 N1 #3 C10 #12 H7 63 39 1 5 0 60.287 0.000 0.000 0.000 -0.113
C8 N1 #3 C10 #12 H8 63 39 1 5 0 -60.282 0.000 0.000 0.000 -0.113
C8 C7 #9 C6 #8 C11 63 3 2 1 1 -179.998 0.000 0.000 2.500 0.000
C8 C9 #11 C3 #5 H1 63 64 64 5 0 -179.998 0.000 0.000 7.000 0.000
C9 C4 #6 C5 #7 H2 64 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C9 C8 #10 N1 #3 C10 64 63 39 1 0 -179.999 0.000 0.000 4.000 0.000
C11 C6 #8 C5 #7 H2 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -2.1881
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.957 14.057 32.372 -18.314 -9.631 -1.469
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O7 #2 2.993 0.472 1.087 -0.615 -14.647 3.776 0.068
N2 #4 O7 #2 4.302 -0.043 0.010 -0.054 30.743 3.717 0.070
C3 #5 O4 #1 3.081 0.476 1.053 -0.577 -6.293 3.916 0.061
C4 #6 O7 #2 4.190 -0.049 0.017 -0.066 -28.640 3.776 0.066
C4 #6 N1 #3 3.576 -0.014 0.269 -0.283 13.838 3.984 0.070
C4 #6 N2 #4 3.683 -0.054 0.162 -0.216 -30.255 3.938 0.070
C5 #7 O7 #2 3.588 -0.033 0.182 -0.215 5.291 3.916 0.061
C5 #7 N1 #3 4.130 -0.069 0.062 -0.130 -3.383 4.095 0.069
C5 #7 N2 #4 4.658 -0.044 0.011 -0.055 6.760 4.055 0.068
C5 #7 C3 #5 3.829 -0.034 0.211 -0.245 -1.208 4.193 0.068
C6 #8 O4 #1 3.616 -0.039 0.166 -0.205 4.795 3.916 0.061
C6 #8 N1 #3 3.798 -0.048 0.177 -0.225 -2.516 4.095 0.069
C6 #8 N2 #4 4.684 -0.042 0.010 -0.053 6.138 4.055 0.068
C6 #8 C3 #5 4.214 -0.068 0.064 -0.131 -1.338 4.193 0.068
C7 #9 O4 #1 4.188 -0.049 0.017 -0.067 -28.612 3.776 0.066
C7 #9 N2 #4 3.656 -0.049 0.177 -0.226 -30.427 3.938 0.070
C7 #9 C3 #5 3.597 0.022 0.334 -0.312 6.073 4.095 0.067
C7 #9 C4 #6 2.966 1.163 2.079 -0.916 33.943 3.984 0.068
C8 #10 O4 #1 3.604 -0.037 0.172 -0.209 9.191 3.916 0.061
C8 #10 C5 #7 2.787 4.068 5.952 -1.885 2.816 4.193 0.068
C9 #11 O7 #2 3.611 -0.038 0.168 -0.206 3.335 3.916 0.061
C9 #11 C6 #8 2.842 3.356 5.021 -1.665 0.917 4.193 0.068
C10 #12 O7 #2 3.032 0.321 0.847 -0.526 -15.696 3.747 0.067
C10 #12 C3 #5 3.499 0.074 0.433 -0.359 2.490 4.075 0.067
C10 #12 C6 #8 4.627 -0.045 0.013 -0.058 -2.247 4.075 0.067
C10 #12 C7 #9 3.152 0.442 1.040 -0.597 12.737 3.961 0.068
C10 #12 C9 #11 3.605 0.009 0.304 -0.296 -1.498 4.075 0.067
C11 #13 O7 #2 2.818 0.998 1.840 -0.842 -6.840 3.747 0.067
C11 #13 C4 #6 3.910 -0.068 0.080 -0.148 5.577 3.961 0.068
C11 #13 C8 #10 3.825 -0.053 0.148 -0.201 -2.102 4.075 0.067
C11 #13 C9 #11 4.337 -0.059 0.030 -0.088 -0.900 4.075 0.067
H1 #14 O4 #1 3.112 -0.032 0.070 -0.102 -8.979 3.280 0.036
H1 #14 N1 #3 3.149 0.022 0.166 -0.144 3.667 3.633 0.028
H1 #14 C4 #6 3.054 0.058 0.228 -0.170 7.721 3.633 0.027
H1 #14 C8 #10 3.266 0.025 0.155 -0.130 -2.665 3.793 0.025
H2 #15 O4 #1 2.579 0.286 0.630 -0.344 -8.099 3.280 0.036
H2 #15 C7 #9 3.483 -0.025 0.047 -0.072 6.773 3.633 0.027
H2 #15 C8 #10 3.871 -0.024 0.019 -0.043 -3.006 3.793 0.025
H2 #15 C9 #11 3.410 -0.006 0.093 -0.098 -0.929 3.793 0.025
H2 #15 C11 #13 2.757 0.328 0.644 -0.316 1.839 3.599 0.028
H3 #16 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036
H3 #16 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025
H3 #16 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027
H4 #17 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036
H4 #17 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025
H4 #17 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027
H5 #18 C5 #7 2.646 0.900 1.402 -0.502 0.000 3.793 0.025
H5 #18 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H5 #18 H2 #15 2.440 0.078 0.233 -0.155 0.000 2.970 0.022
H6 #19 N2 #4 2.486 1.091 1.698 -0.608 0.000 3.563 0.030
H6 #19 C3 #5 3.776 -0.025 0.026 -0.051 0.000 3.793 0.025
H6 #19 C8 #10 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025
H7 #20 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036
H7 #20 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030
H7 #20 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027
H7 #20 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025
H7 #20 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
H8 #21 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036
H8 #21 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030
H8 #21 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027
H8 #21 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025
H8 #21 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO 981051410
New Structure Name/Conformational Index: DIKGAF
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 SO2N
O1 #5 O=CN O2 #6 O2S O3 #7 O2S N1 #8 NSO2
C1 #9 CR4R C2 #10 CR4R C3 #11 CR C4 #12 CR
C5 #13 CR C6 #14 C=ON C7 #15 CR H1 #16 HC
H2 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H7 #21 HC H8 #22 HC H9 #23 HC H3 #24 HC
H10 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 18
O1 #5 7 O2 #6 32 O3 #7 32 N1 #8 43
C1 #9 20 C2 #10 20 C3 #11 1 C4 #12 1
C5 #13 1 C6 #14 3 C7 #15 1 H1 #16 5
H2 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H7 #21 5 H8 #22 5 H9 #23 5 H3 #24 5
H10 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H1 #16 0.000
H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000
H10 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 1.339
O1 #5 -0.570 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.681
C1 #9 0.099 C2 #10 0.307 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.745 C7 #15 0.931 H1 #16 0.000
H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000
H10 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -14.94345
Bond Stretching 3.23129
Angle Bending 9.60112
Out-of-Plane Bending 0.15893
Stretch-Bend 0.14665
Bond Torsion
Rotatable Bonds 8.56383
Ring Bonds 4.74216
Total Torsion 13.30599
Nonbonded
vdW Repulsion 43.94141
vdW Attraction -32.42005
Net vdW 11.52135
Electrostatic -52.90878
RMS gradient = 2.43E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C7 #15 12 1 0 1.774 1.773 0.001 0.000 2.974
CL2 #2 C7 #15 12 1 0 1.785 1.773 0.012 0.028 2.974
CL3 #3 C7 #15 12 1 0 1.803 1.773 0.030 0.177 2.974
S1 #4 O2 #6 18 32 0 1.440 1.450 -0.010 0.074 10.748
S1 #4 O3 #7 18 32 0 1.441 1.450 -0.009 0.058 10.748
S1 #4 N1 #8 18 43 0 1.663 1.710 -0.047 0.576 3.301
S1 #4 C1 #9 18 20 0 1.782 1.780 0.002 0.001 3.172
O1 #5 C6 #14 7 3 0 1.231 1.222 0.009 0.072 12.950
N1 #8 C2 #10 43 20 0 1.504 1.487 0.017 0.072 3.737
N1 #8 C6 #14 43 3 0 1.424 1.420 0.004 0.006 4.928
C1 #9 C2 #10 20 20 0 1.576 1.526 0.050 0.605 3.663
C1 #9 C3 #11 20 1 0 1.517 1.504 0.013 0.053 4.650
C1 #9 H1 #16 20 5 0 1.100 1.093 0.007 0.015 4.852
C2 #10 C4 #12 20 1 0 1.528 1.504 0.024 0.184 4.650
C2 #10 C5 #13 20 1 0 1.530 1.504 0.026 0.223 4.650
C3 #11 H2 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #11 H3 #24 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #11 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #12 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #12 H6 #20 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #12 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #13 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #14 C7 #15 3 1 0 1.556 1.492 0.064 1.074 4.190
TOTAL BOND STRAIN ENERGY = 3.2313
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #4 O3 32 18 32 0 124.294 120.924 3.370 0.382 1.569
O2 S1 #4 N1 32 18 43 0 109.399 108.548 0.851 0.025 1.569
O2 S1 #4 C1 32 18 20 0 112.482 109.292 3.190 0.302 1.383
O3 S1 #4 N1 32 18 43 0 109.493 108.548 0.945 0.031 1.569
O3 S1 #4 C1 32 18 20 0 112.819 109.292 3.527 0.368 1.383
N1 S1 #4 C1 43 18 20 4 79.038 80.297 -1.259 0.064 1.831
S1 N1 #8 C2 18 43 20 4 94.635 92.867 1.768 0.098 1.451
S1 N1 #8 C6 18 43 3 0 127.381 121.488 5.893 0.738 1.011
C2 N1 #8 C6 20 43 3 0 124.002 113.913 10.089 2.184 1.053
S1 C1 #9 C2 18 20 20 4 87.668 90.185 -2.517 0.191 1.355
S1 C1 #9 C3 18 20 1 0 116.949 115.383 1.566 0.052 0.978
S1 C1 #9 H1 18 20 5 0 109.074 111.570 -2.496 0.084 0.605
C2 C1 #9 C3 20 20 1 0 120.289 113.313 6.976 0.509 0.502
C2 C1 #9 H1 20 20 5 0 112.579 113.940 -1.361 0.023 0.564
C3 C1 #9 H1 1 20 5 0 108.716 114.057 -5.341 0.271 0.417
N1 C2 #10 C1 43 20 20 4 90.816 92.879 -2.063 0.122 1.290
N1 C2 #10 C4 43 20 1 0 110.289 110.187 0.102 0.000 1.087
N1 C2 #10 C5 43 20 1 0 114.611 110.187 4.424 0.452 1.087
C1 C2 #10 C4 20 20 1 0 112.202 113.313 -1.111 0.014 0.502
C1 C2 #10 C5 20 20 1 0 115.814 113.313 2.501 0.068 0.502
C4 C2 #10 C5 1 20 1 0 111.540 113.131 -1.591 0.053 0.943
C1 C3 #11 H2 20 1 5 0 112.281 111.000 1.281 0.025 0.706
C1 C3 #11 H3 20 1 5 0 110.452 111.000 -0.548 0.005 0.706
C1 C3 #11 H10 20 1 5 0 110.441 111.000 -0.559 0.005 0.706
H2 C3 #11 H3 5 1 5 0 108.062 108.836 -0.774 0.007 0.516
H2 C3 #11 H10 5 1 5 0 107.669 108.836 -1.167 0.016 0.516
H3 C3 #11 H10 5 1 5 0 107.776 108.836 -1.060 0.013 0.516
C2 C4 #12 H4 20 1 5 0 111.302 111.000 0.302 0.001 0.706
C2 C4 #12 H6 20 1 5 0 110.654 111.000 -0.346 0.002 0.706
C2 C4 #12 H7 20 1 5 0 111.694 111.000 0.694 0.007 0.706
H4 C4 #12 H6 5 1 5 0 107.806 108.836 -1.030 0.012 0.516
H4 C4 #12 H7 5 1 5 0 107.556 108.836 -1.280 0.019 0.516
H6 C4 #12 H7 5 1 5 0 107.650 108.836 -1.186 0.016 0.516
C2 C5 #13 H5 20 1 5 0 111.859 111.000 0.859 0.011 0.706
C2 C5 #13 H8 20 1 5 0 110.385 111.000 -0.615 0.006 0.706
C2 C5 #13 H9 20 1 5 0 112.702 111.000 1.702 0.044 0.706
H5 C5 #13 H8 5 1 5 0 106.430 108.836 -2.406 0.067 0.516
H5 C5 #13 H9 5 1 5 0 107.648 108.836 -1.188 0.016 0.516
H8 C5 #13 H9 5 1 5 0 107.517 108.836 -1.319 0.020 0.516
O1 C6 #14 N1 7 3 43 0 118.733 124.549 -5.816 0.897 1.163
O1 C6 #14 C7 7 3 1 0 122.326 124.410 -2.084 0.091 0.938
N1 C6 #14 C7 43 3 1 0 118.752 113.731 5.021 0.558 1.046
CL1 C7 #15 CL2 12 1 12 0 111.606 110.422 1.184 0.033 1.096
CL1 C7 #15 CL3 12 1 12 0 107.715 110.422 -2.707 0.179 1.096
CL1 C7 #15 C6 12 1 3 0 111.064 106.064 5.000 0.601 1.136
CL2 C7 #15 CL3 12 1 12 0 107.004 110.422 -3.418 0.287 1.096
CL2 C7 #15 C6 12 1 3 0 109.989 106.064 3.925 0.373 1.136
CL3 C7 #15 C6 12 1 3 0 109.330 106.064 3.266 0.260 1.136
TOTAL ANGLE STRAIN ENERGY = 9.6011
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #4 O3 32 18 32 0 124.294 3.370 -0.010 -0.033 0.404
O3 S1 #4 O2 32 18 32 0 124.294 3.370 -0.009 -0.029 0.404
O2 S1 #4 N1 32 18 43 0 109.399 0.851 -0.010 -0.008 0.384
N1 S1 #4 O2 43 18 32 0 109.399 0.851 -0.047 -0.028 0.281
O2 S1 #4 C1 32 18 20 0 112.482 3.190 -0.010 -0.023 0.300
C1 S1 #4 O2 20 18 32 0 112.482 3.190 0.002 0.004 0.300
O3 S1 #4 N1 32 18 43 0 109.493 0.945 -0.009 -0.008 0.384
N1 S1 #4 O3 43 18 32 0 109.493 0.945 -0.047 -0.031 0.281
O3 S1 #4 C1 32 18 20 0 112.819 3.527 -0.009 -0.023 0.300
C1 S1 #4 O3 20 18 32 0 112.819 3.527 0.002 0.005 0.300
N1 S1 #4 C1 43 18 20 4 79.038 -1.259 -0.047 0.045 0.300
C1 S1 #4 N1 20 18 43 4 79.038 -1.259 0.002 -0.002 0.300
S1 N1 #8 C2 18 43 20 4 94.635 1.768 -0.047 -0.104 0.500
C2 N1 #8 S1 20 43 18 4 94.635 1.768 0.017 0.022 0.300
S1 N1 #8 C6 18 43 3 0 127.381 5.893 -0.047 -0.348 0.500
C6 N1 #8 S1 3 43 18 0 127.381 5.893 0.004 0.018 0.300
C2 N1 #8 C6 20 43 3 0 124.002 10.089 0.017 0.126 0.300
C6 N1 #8 C2 3 43 20 0 124.002 10.089 0.004 0.031 0.300
S1 C1 #9 C2 18 20 20 4 87.668 -2.517 0.002 -0.005 0.500
C2 C1 #9 S1 20 20 18 4 87.668 -2.517 0.050 -0.095 0.300
S1 C1 #9 C3 18 20 1 0 116.949 1.566 0.002 0.003 0.500
C3 C1 #9 S1 1 20 18 0 116.949 1.566 0.013 0.015 0.300
S1 C1 #9 H1 18 20 5 0 109.074 -2.496 0.002 -0.004 0.350
H1 C1 #9 S1 5 20 18 0 109.074 -2.496 0.007 -0.002 0.050
C2 C1 #9 C3 20 20 1 0 120.289 6.976 0.050 0.004 0.004
C3 C1 #9 C2 1 20 20 0 120.289 6.976 0.013 0.040 0.179
C2 C1 #9 H1 20 20 5 0 112.579 -1.361 0.050 -0.014 0.079
H1 C1 #9 C2 5 20 20 0 112.579 -1.361 0.007 -0.002 0.101
C3 C1 #9 H1 1 20 5 0 108.716 -5.341 0.013 -0.049 0.290
H1 C1 #9 C3 5 20 1 0 108.716 -5.341 0.007 -0.009 0.098
N1 C2 #10 C1 43 20 20 4 90.816 -2.063 0.017 -0.026 0.300
C1 C2 #10 N1 20 20 43 4 90.816 -2.063 0.050 -0.078 0.300
N1 C2 #10 C4 43 20 1 0 110.289 0.102 0.017 0.001 0.300
C4 C2 #10 N1 1 20 43 0 110.289 0.102 0.024 0.002 0.300
N1 C2 #10 C5 43 20 1 0 114.611 4.424 0.017 0.055 0.300
C5 C2 #10 N1 1 20 43 0 114.611 4.424 0.026 0.088 0.300
C1 C2 #10 C4 20 20 1 0 112.202 -1.111 0.050 -0.001 0.004
C4 C2 #10 C1 1 20 20 0 112.202 -1.111 0.024 -0.012 0.179
C1 C2 #10 C5 20 20 1 0 115.814 2.501 0.050 0.001 0.004
C5 C2 #10 C1 1 20 20 0 115.814 2.501 0.026 0.030 0.179
C4 C2 #10 C5 1 20 1 0 111.540 -1.591 0.024 -0.029 0.300
C5 C2 #10 C4 1 20 1 0 111.540 -1.591 0.026 -0.032 0.300
C1 C3 #11 H2 20 1 5 0 112.281 1.281 0.013 0.013 0.327
H2 C3 #11 C1 5 1 20 0 112.281 1.281 0.001 0.000 0.069
C1 C3 #11 H3 20 1 5 0 110.452 -0.548 0.013 -0.006 0.327
H3 C3 #11 C1 5 1 20 0 110.452 -0.548 0.002 0.000 0.069
C1 C3 #11 H10 20 1 5 0 110.441 -0.559 0.013 -0.006 0.327
H10 C3 #11 C1 5 1 20 0 110.441 -0.559 0.002 0.000 0.069
H2 C3 #11 H3 5 1 5 0 108.062 -0.774 0.001 0.000 0.115
H3 C3 #11 H2 5 1 5 0 108.062 -0.774 0.002 0.000 0.115
H2 C3 #11 H10 5 1 5 0 107.669 -1.167 0.001 0.000 0.115
H10 C3 #11 H2 5 1 5 0 107.669 -1.167 0.002 -0.001 0.115
H3 C3 #11 H10 5 1 5 0 107.776 -1.060 0.002 0.000 0.115
H10 C3 #11 H3 5 1 5 0 107.776 -1.060 0.002 -0.001 0.115
C2 C4 #12 H4 20 1 5 0 111.302 0.302 0.024 0.006 0.327
H4 C4 #12 C2 5 1 20 0 111.302 0.302 0.002 0.000 0.069
C2 C4 #12 H6 20 1 5 0 110.654 -0.346 0.024 -0.007 0.327
H6 C4 #12 C2 5 1 20 0 110.654 -0.346 0.003 0.000 0.069
C2 C4 #12 H7 20 1 5 0 111.694 0.694 0.024 0.014 0.327
H7 C4 #12 C2 5 1 20 0 111.694 0.694 0.003 0.000 0.069
H4 C4 #12 H6 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115
H6 C4 #12 H4 5 1 5 0 107.806 -1.030 0.003 -0.001 0.115
H4 C4 #12 H7 5 1 5 0 107.556 -1.280 0.002 -0.001 0.115
H7 C4 #12 H4 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115
H6 C4 #12 H7 5 1 5 0 107.650 -1.186 0.003 -0.001 0.115
H7 C4 #12 H6 5 1 5 0 107.650 -1.186 0.003 -0.001 0.115
C2 C5 #13 H5 20 1 5 0 111.859 0.859 0.026 0.019 0.327
H5 C5 #13 C2 5 1 20 0 111.859 0.859 0.002 0.000 0.069
C2 C5 #13 H8 20 1 5 0 110.385 -0.615 0.026 -0.013 0.327
H8 C5 #13 C2 5 1 20 0 110.385 -0.615 0.003 0.000 0.069
C2 C5 #13 H9 20 1 5 0 112.702 1.702 0.026 0.037 0.327
H9 C5 #13 C2 5 1 20 0 112.702 1.702 0.001 0.000 0.069
H5 C5 #13 H8 5 1 5 0 106.430 -2.406 0.002 -0.001 0.115
H8 C5 #13 H5 5 1 5 0 106.430 -2.406 0.003 -0.002 0.115
H5 C5 #13 H9 5 1 5 0 107.648 -1.188 0.002 -0.001 0.115
H9 C5 #13 H5 5 1 5 0 107.648 -1.188 0.001 0.000 0.115
H8 C5 #13 H9 5 1 5 0 107.517 -1.319 0.003 -0.001 0.115
H9 C5 #13 H8 5 1 5 0 107.517 -1.319 0.001 0.000 0.115
O1 C6 #14 N1 7 3 43 0 118.733 -5.816 0.009 -0.039 0.300
N1 C6 #14 O1 43 3 7 0 118.733 -5.816 0.004 -0.018 0.300
O1 C6 #14 C7 7 3 1 0 122.326 -2.084 0.009 -0.040 0.856
C7 C6 #14 O1 1 3 7 0 122.326 -2.084 0.064 -0.051 0.154
N1 C6 #14 C7 43 3 1 0 118.752 5.021 0.004 0.015 0.300
C7 C6 #14 N1 1 3 43 0 118.752 5.021 0.064 0.240 0.300
CL1 C7 #15 CL2 12 1 12 0 111.606 1.184 0.001 0.001 0.508
CL2 C7 #15 CL1 12 1 12 0 111.606 1.184 0.012 0.017 0.508
CL1 C7 #15 CL3 12 1 12 0 107.715 -2.707 0.001 -0.002 0.508
CL3 C7 #15 CL1 12 1 12 0 107.715 -2.707 0.030 -0.102 0.508
CL1 C7 #15 C6 12 1 3 0 111.064 5.000 0.001 0.004 0.500
C6 C7 #15 CL1 3 1 12 0 111.064 5.000 0.064 0.239 0.300
CL2 C7 #15 CL3 12 1 12 0 107.004 -3.418 0.012 -0.050 0.508
CL3 C7 #15 CL2 12 1 12 0 107.004 -3.418 0.030 -0.129 0.508
CL2 C7 #15 C6 12 1 3 0 109.989 3.925 0.012 0.057 0.500
C6 C7 #15 CL2 3 1 12 0 109.989 3.925 0.064 0.188 0.300
CL3 C7 #15 C6 12 1 3 0 109.330 3.266 0.030 0.122 0.500
C6 C7 #15 CL3 3 1 12 0 109.330 3.266 0.064 0.156 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1466
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 C2 C6 #14 18 43 20 3 30.590 0.000 0.000
S1 N1 C6 C2 #10 18 43 3 20 -39.668 0.000 0.000
C2 N1 C6 S1 #4 20 43 3 18 37.723 0.000 0.000
O1 C6 N1 C7 #15 7 3 43 1 4.273 0.052 0.129
O1 C6 C7 N1 #8 7 3 1 43 -4.435 0.056 0.129
N1 C6 C7 O1 #5 43 3 1 7 4.274 0.052 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1589
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C7 #15 C6 #14 O1 12 1 3 7 0 -109.118 0.725 0.000 0.400 0.400
CL1 C7 #15 C6 #14 N1 12 1 3 43 0 75.942 0.426 0.000 0.400 0.300
CL2 C7 #15 C6 #14 O1 12 1 3 7 0 126.827 0.644 0.000 0.400 0.400
CL2 C7 #15 C6 #14 N1 12 1 3 43 0 -48.113 0.250 0.000 0.400 0.300
CL3 C7 #15 C6 #14 O1 12 1 3 7 0 9.609 0.386 0.000 0.400 0.400
CL3 C7 #15 C6 #14 N1 12 1 3 43 0 -165.331 0.068 0.000 0.400 0.300
S1 N1 #8 C2 #10 C1 18 43 20 20 4 22.867 0.203 0.000 0.000 0.297
S1 N1 #8 C2 #10 C4 18 43 20 1 0 136.958 0.242 0.000 0.000 0.297
S1 N1 #8 C2 #10 C5 18 43 20 1 0 -96.180 0.196 0.000 0.000 0.297
S1 N1 #8 C6 #14 O1 18 43 3 7 0 135.740 2.247 -0.880 5.091 -0.129
S1 N1 #8 C6 #14 C7 18 43 3 1 0 -49.135 3.327 1.712 3.309 0.233
S1 C1 #9 C2 #10 N1 18 20 20 43 4 -21.212 0.000 0.000 0.000 0.000
S1 C1 #9 C2 #10 C4 18 20 20 1 0 -133.570 0.176 0.000 0.000 0.200
S1 C1 #9 C2 #10 C5 18 20 20 1 0 96.793 0.135 0.000 0.000 0.200
S1 C1 #9 C3 #11 H2 18 20 1 5 0 -51.053 0.019 0.000 0.000 0.350
S1 C1 #9 C3 #11 H3 18 20 1 5 0 -171.744 0.016 0.000 0.000 0.350
S1 C1 #9 C3 #11 H10 18 20 1 5 0 69.130 0.020 0.000 0.000 0.350
O1 C6 #14 N1 #8 C2 7 3 43 20 0 6.093 0.051 0.000 4.500 0.000
O2 S1 #4 N1 #8 C2 32 18 43 20 0 -130.663 0.323 0.000 0.000 0.350
O2 S1 #4 N1 #8 C6 32 18 43 3 0 89.161 0.585 0.653 0.254 0.000
O2 S1 #4 C1 #9 C2 32 18 20 20 0 126.080 0.109 0.000 0.000 0.112
O2 S1 #4 C1 #9 C3 32 18 20 1 0 -110.857 0.106 0.000 0.000 0.112
O2 S1 #4 C1 #9 H1 32 18 20 5 0 12.969 0.100 0.000 0.000 0.112
O3 S1 #4 N1 #8 C2 32 18 43 20 0 90.020 0.175 0.000 0.000 0.350
O3 S1 #4 N1 #8 C6 32 18 43 3 0 -50.156 0.685 0.653 0.254 0.000
O3 S1 #4 C1 #9 C2 32 18 20 20 0 -87.231 0.048 0.000 0.000 0.112
O3 S1 #4 C1 #9 C3 32 18 20 1 0 35.832 0.039 0.000 0.000 0.112
O3 S1 #4 C1 #9 H1 32 18 20 5 0 159.658 0.029 0.000 0.000 0.112
N1 S1 #4 C1 #9 C2 43 18 20 20 4 19.463 0.085 0.000 0.000 0.112
N1 S1 #4 C1 #9 C3 43 18 20 1 0 142.525 0.077 0.000 0.000 0.112
N1 S1 #4 C1 #9 H1 43 18 20 5 0 -93.649 0.067 0.000 0.000 0.112
N1 C2 #10 C1 #9 C3 43 20 20 1 0 -141.311 0.144 0.000 0.000 0.200
N1 C2 #10 C1 #9 H1 43 20 20 5 0 88.499 0.092 0.000 0.000 0.200
N1 C2 #10 C4 #12 H4 43 20 1 5 0 71.399 0.030 0.000 0.000 0.350
N1 C2 #10 C4 #12 H6 43 20 1 5 0 -168.750 0.029 0.000 0.000 0.350
N1 C2 #10 C4 #12 H7 43 20 1 5 0 -48.836 0.029 0.000 0.000 0.350
N1 C2 #10 C5 #13 H5 43 20 1 5 0 -74.830 0.050 0.000 0.000 0.350
N1 C2 #10 C5 #13 H8 43 20 1 5 0 166.863 0.040 0.000 0.000 0.350
N1 C2 #10 C5 #13 H9 43 20 1 5 0 46.630 0.041 0.000 0.000 0.350
C1 S1 #4 N1 #8 C2 20 18 43 20 4 -20.497 0.104 0.000 0.000 0.141
C1 S1 #4 N1 #8 C6 20 18 43 3 0 -160.673 0.082 0.000 0.000 0.350
C1 C2 #10 N1 #8 C6 20 20 43 3 0 164.999 0.044 0.000 0.000 0.297
C1 C2 #10 C4 #12 H4 20 20 1 5 0 171.029 0.020 0.000 0.000 0.361
C1 C2 #10 C4 #12 H6 20 20 1 5 0 -69.119 0.020 0.000 0.000 0.361
C1 C2 #10 C4 #12 H7 20 20 1 5 0 50.794 0.021 0.000 0.000 0.361
C1 C2 #10 C5 #13 H5 20 20 1 5 0 -178.656 0.000 0.000 0.000 0.361
C1 C2 #10 C5 #13 H8 20 20 1 5 0 63.037 0.002 0.000 0.000 0.361
C1 C2 #10 C5 #13 H9 20 20 1 5 0 -57.196 0.002 0.000 0.000 0.361
C2 N1 #8 C6 #14 C7 20 43 3 1 0 -178.783 0.002 0.000 4.500 0.000
C2 C1 #9 C3 #11 H2 20 20 1 5 0 53.075 0.012 0.000 0.000 0.361
C2 C1 #9 C3 #11 H3 20 20 1 5 0 -67.616 0.014 0.000 0.000 0.361
C2 C1 #9 C3 #11 H10 20 20 1 5 0 173.258 0.011 0.000 0.000 0.361
C3 C1 #9 C2 #10 C4 1 20 20 1 0 106.332 0.175 0.000 0.000 0.200
C3 C1 #9 C2 #10 C5 1 20 20 1 0 -23.306 0.134 0.000 0.000 0.200
C4 C2 #10 N1 #8 C6 1 20 43 3 0 -80.910 0.080 0.000 0.000 0.297
C4 C2 #10 C1 #9 H1 1 20 20 5 0 -23.858 0.306 0.067 0.081 0.347
C4 C2 #10 C5 #13 H5 1 20 1 5 0 51.387 0.017 0.000 0.000 0.350
C4 C2 #10 C5 #13 H8 1 20 1 5 0 -66.919 0.011 0.000 0.000 0.350
C4 C2 #10 C5 #13 H9 1 20 1 5 0 172.848 0.012 0.000 0.000 0.350
C5 C2 #10 N1 #8 C6 1 20 43 3 0 45.952 0.038 0.000 0.000 0.297
C5 C2 #10 C1 #9 H1 1 20 20 5 0 -153.496 0.162 0.067 0.081 0.347
C5 C2 #10 C4 #12 H4 1 20 1 5 0 -57.156 0.002 0.000 0.000 0.350
C5 C2 #10 C4 #12 H6 1 20 1 5 0 62.696 0.002 0.000 0.000 0.350
C5 C2 #10 C4 #12 H7 1 20 1 5 0 -177.391 0.002 0.000 0.000 0.350
H1 C1 #9 C3 #11 H2 5 20 1 5 0 -175.061 0.006 0.000 0.000 0.344
H1 C1 #9 C3 #11 H3 5 20 1 5 0 64.248 0.004 0.000 0.000 0.344
H1 C1 #9 C3 #11 H10 5 20 1 5 0 -54.878 0.006 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 13.3060
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-32.824 11.521 43.941 -32.420 -52.909 8.564
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S1 #4 CL1 #1 3.431 0.449 2.033 -1.583 -37.048 4.044 0.272
S1 #4 CL2 #2 3.707 -0.150 0.807 -0.957 -34.319 4.044 0.272
S1 #4 CL3 #3 5.121 -0.103 0.012 -0.115 -24.937 4.044 0.272
O1 #5 CL1 #1 3.616 -0.105 0.278 -0.383 11.228 3.845 0.128
O1 #5 CL2 #2 3.736 -0.125 0.185 -0.310 10.873 3.845 0.128
O1 #5 CL3 #3 2.896 1.893 3.504 -1.611 13.976 3.845 0.128
O1 #5 S1 #4 3.756 -0.130 0.143 -0.273 -49.944 3.784 0.130
O2 #6 CL1 #1 3.615 -0.097 0.336 -0.433 17.078 3.888 0.135
O2 #6 CL2 #2 3.239 0.358 1.241 -0.883 19.034 3.888 0.135
O3 #7 CL1 #1 3.187 0.506 1.485 -0.978 19.335 3.888 0.135
O3 #7 CL2 #2 4.539 -0.080 0.018 -0.097 13.641 3.888 0.135
O3 #7 O1 #5 4.001 -0.054 0.016 -0.070 30.370 3.559 0.076
N1 #8 CL1 #1 3.403 0.205 0.998 -0.793 14.253 3.995 0.139
N1 #8 CL2 #2 3.115 1.259 2.661 -1.402 15.549 3.995 0.139
N1 #8 CL3 #3 4.076 -0.137 0.108 -0.245 11.927 3.995 0.139
C1 #9 CL2 #2 4.879 -0.065 0.011 -0.076 -1.934 4.017 0.136
C1 #9 O1 #5 4.216 -0.047 0.014 -0.061 -4.392 3.747 0.067
C2 #10 CL1 #1 4.754 -0.075 0.015 -0.090 -6.154 4.017 0.136
C2 #10 CL2 #2 4.539 -0.094 0.028 -0.122 -6.443 4.017 0.136
C2 #10 O1 #5 2.864 0.800 1.559 -0.759 -14.955 3.747 0.067
C2 #10 O2 #6 3.445 -0.028 0.231 -0.260 -14.221 3.795 0.069
C2 #10 O3 #7 3.038 0.407 0.992 -0.586 -16.097 3.795 0.069
C3 #11 O2 #6 3.742 -0.069 0.083 -0.151 0.000 3.795 0.069
C3 #11 O3 #7 3.138 0.216 0.691 -0.474 0.000 3.795 0.069
C3 #11 N1 #8 3.554 -0.029 0.233 -0.262 0.000 3.914 0.070
C4 #12 S1 #4 3.602 -0.055 0.451 -0.506 0.000 3.968 0.135
C4 #12 O1 #5 3.321 0.005 0.297 -0.292 0.000 3.747 0.067
C4 #12 O2 #6 4.384 -0.043 0.010 -0.053 0.000 3.795 0.069
C4 #12 C3 #11 3.644 -0.045 0.180 -0.225 0.000 3.938 0.068
C5 #13 S1 #4 3.218 0.624 1.673 -1.049 0.000 3.968 0.135
C5 #13 O1 #5 2.933 0.565 1.217 -0.652 0.000 3.747 0.067
C5 #13 O3 #7 3.254 0.081 0.456 -0.376 0.000 3.795 0.069
C5 #13 C3 #11 3.057 0.652 1.352 -0.700 0.000 3.938 0.068
C6 #14 O2 #6 3.481 -0.031 0.220 -0.252 -34.170 3.823 0.068
C6 #14 O3 #7 3.195 0.168 0.606 -0.438 -37.181 3.823 0.068
C6 #14 C1 #9 3.587 -0.025 0.234 -0.259 5.053 3.961 0.068
C6 #14 C4 #12 3.305 0.174 0.614 -0.440 0.000 3.961 0.068
C6 #14 C5 #13 3.110 0.548 1.198 -0.650 0.000 3.961 0.068
C7 #15 S1 #4 3.372 0.211 0.986 -0.776 90.720 3.968 0.135
C7 #15 O2 #6 3.568 -0.056 0.150 -0.207 -55.545 3.795 0.069
C7 #15 O3 #7 3.720 -0.068 0.089 -0.157 -53.300 3.795 0.069
C7 #15 C2 #10 3.986 -0.067 0.058 -0.125 17.635 3.938 0.068
H1 #16 O2 #6 2.721 0.172 0.448 -0.276 0.000 3.368 0.034
H1 #16 O3 #7 3.567 -0.031 0.016 -0.047 0.000 3.368 0.034
H1 #16 N1 #8 2.700 0.403 0.761 -0.358 0.000 3.563 0.030
H1 #16 C4 #12 2.653 0.544 0.947 -0.403 0.000 3.599 0.028
H1 #16 C5 #13 3.541 -0.028 0.035 -0.062 0.000 3.599 0.028
H2 #17 S1 #4 3.005 0.180 0.559 -0.379 0.000 3.643 0.054
H2 #17 O3 #7 2.808 0.089 0.314 -0.225 0.000 3.368 0.034
H2 #17 N1 #8 3.757 -0.027 0.015 -0.042 0.000 3.563 0.030
H2 #17 C2 #10 2.942 0.112 0.320 -0.208 0.000 3.599 0.028
H2 #17 C5 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028
H2 #17 H1 #16 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #18 O1 #5 2.846 0.026 0.208 -0.182 0.000 3.280 0.036
H4 #18 N1 #8 2.846 0.181 0.436 -0.255 0.000 3.563 0.030
H4 #18 C1 #9 3.532 -0.028 0.036 -0.064 0.000 3.599 0.028
H4 #18 C5 #13 2.772 0.304 0.609 -0.305 0.000 3.599 0.028
H4 #18 C6 #14 3.183 0.011 0.141 -0.130 0.000 3.633 0.027
H5 #19 S1 #4 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054
H5 #19 O1 #5 2.449 0.598 1.078 -0.480 0.000 3.280 0.036
H5 #19 N1 #8 2.958 0.086 0.285 -0.199 0.000 3.563 0.030
H5 #19 C1 #9 3.580 -0.028 0.030 -0.058 0.000 3.599 0.028
H5 #19 C4 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028
H5 #19 C6 #14 3.055 0.058 0.227 -0.169 0.000 3.633 0.027
H5 #19 H4 #18 2.529 0.032 0.155 -0.123 0.000 2.970 0.022
H6 #20 N1 #8 3.436 -0.028 0.047 -0.075 0.000 3.563 0.030
H6 #20 C1 #9 2.901 0.146 0.374 -0.228 0.000 3.599 0.028
H6 #20 C3 #11 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028
H6 #20 C5 #13 2.806 0.254 0.536 -0.282 0.000 3.599 0.028
H6 #20 H1 #16 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022
H6 #20 H5 #19 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H7 #21 S1 #4 3.683 -0.054 0.047 -0.101 0.000 3.643 0.054
H7 #21 N1 #8 2.676 0.455 0.835 -0.380 0.000 3.563 0.030
H7 #21 C1 #9 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H7 #21 C5 #13 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028
H7 #21 C6 #14 3.560 -0.027 0.036 -0.063 0.000 3.633 0.027
H7 #21 H1 #16 2.432 0.083 0.242 -0.158 0.000 2.970 0.022
H8 #22 S1 #4 3.929 -0.046 0.020 -0.066 0.000 3.643 0.054
H8 #22 N1 #8 3.479 -0.029 0.040 -0.069 0.000 3.563 0.030
H8 #22 C1 #9 2.916 0.133 0.354 -0.220 0.000 3.599 0.028
H8 #22 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H8 #22 C4 #12 2.837 0.213 0.476 -0.263 0.000 3.599 0.028
H8 #22 H2 #17 2.600 0.009 0.112 -0.103 0.000 2.970 0.022
H8 #22 H6 #20 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022
H9 #23 S1 #4 3.030 0.150 0.509 -0.359 0.000 3.643 0.054
H9 #23 O1 #5 3.163 -0.034 0.057 -0.092 0.000 3.280 0.036
H9 #23 O3 #7 2.591 0.378 0.755 -0.377 0.000 3.368 0.034
H9 #23 N1 #8 2.765 0.288 0.596 -0.308 0.000 3.563 0.030
H9 #23 C1 #9 2.906 0.141 0.367 -0.225 0.000 3.599 0.028
H9 #23 C3 #11 3.128 0.019 0.159 -0.140 0.000 3.599 0.028
H9 #23 C4 #12 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028
H9 #23 C6 #14 3.196 0.008 0.134 -0.126 0.000 3.633 0.027
H9 #23 H2 #17 2.547 0.025 0.143 -0.117 0.000 2.970 0.022
H3 #24 S1 #4 3.758 -0.052 0.036 -0.088 0.000 3.643 0.054
H3 #24 C2 #10 3.017 0.064 0.241 -0.177 0.000 3.599 0.028
H3 #24 C4 #12 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028
H3 #24 C5 #13 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028
H3 #24 H1 #16 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H3 #24 H8 #22 2.767 -0.016 0.053 -0.069 0.000 2.970 0.022
H10 #25 S1 #4 3.121 0.066 0.362 -0.297 0.000 3.643 0.054
H10 #25 O3 #7 3.449 -0.034 0.025 -0.059 0.000 3.368 0.034
H10 #25 C2 #10 3.597 -0.028 0.028 -0.056 0.000 3.599 0.028
H10 #25 H1 #16 2.445 0.074 0.227 -0.153 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX 981051410
New Structure Name/Conformational Index: DIKGEJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N CL1 #2 CL CL2 #3 CL CL3 #4 CL
O1 #5 OC=N O2 #6 O2S O3 #7 O2S N1 #8 N=C
C1 #9 CR C2 #10 C=N C3 #11 CR C4 #12 CR
C5 #13 CR C6 #14 CR C7 #15 CR H71 #16 HC
H51 #17 HC H61 #18 HC H52 #19 HC H53 #20 HC
H62 #21 HC H72 #22 HC H63 #23 HC H73 #24 HC
H4 #25 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 CL1 #2 12 CL2 #3 12 CL3 #4 12
O1 #5 6 O2 #6 32 O3 #7 32 N1 #8 9
C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1
C5 #13 1 C6 #14 1 C7 #15 1 H71 #16 5
H51 #17 5 H61 #18 5 H52 #19 5 H53 #20 5
H62 #21 5 H72 #22 5 H63 #23 5 H73 #24 5
H4 #25 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 CL3 #4 0.000
O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000
H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000
H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000
H4 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.383 CL1 #2 -0.290 CL2 #3 -0.290 CL3 #4 -0.290
O1 #5 -0.430 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.638
C1 #9 0.931 C2 #10 0.539 C3 #11 0.280 C4 #12 0.105
C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000
H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000
H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000
H4 #25 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -4.20761
Bond Stretching 1.90414
Angle Bending 11.73559
Out-of-Plane Bending 0.01949
Stretch-Bend 0.38166
Bond Torsion
Rotatable Bonds 1.68296
Ring Bonds 2.03581
Total Torsion 3.71877
Nonbonded
vdW Repulsion 45.67341
vdW Attraction -30.85057
Net vdW 14.82284
Electrostatic -36.79010
RMS gradient = 2.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O2 #6 18 32 0 1.448 1.450 -0.002 0.003 10.748
S1 #1 O3 #7 18 32 0 1.449 1.450 -0.001 0.000 10.748
S1 #1 N1 #8 18 9 0 1.601 1.626 -0.025 0.205 4.465
S1 #1 C4 #12 18 1 0 1.776 1.772 0.004 0.003 3.258
CL1 #2 C1 #9 12 1 0 1.781 1.773 0.008 0.014 2.974
CL2 #3 C1 #9 12 1 0 1.786 1.773 0.013 0.034 2.974
CL3 #4 C1 #9 12 1 0 1.785 1.773 0.012 0.032 2.974
O1 #5 C2 #10 6 3 0 1.361 1.355 0.006 0.017 5.801
O1 #5 C3 #11 6 1 0 1.447 1.418 0.029 0.280 5.047
N1 #8 C2 #10 9 3 0 1.287 1.290 -0.003 0.005 10.077
C1 #9 C2 #10 1 3 0 1.538 1.492 0.046 0.571 4.190
C3 #11 C4 #12 1 1 0 1.527 1.508 0.019 0.102 4.258
C3 #11 C6 #14 1 1 0 1.540 1.508 0.032 0.291 4.258
C3 #11 C7 #15 1 1 0 1.535 1.508 0.027 0.210 4.258
C4 #12 C5 #13 1 1 0 1.527 1.508 0.019 0.105 4.258
C4 #12 H4 #25 1 5 0 1.099 1.093 0.006 0.013 4.766
C5 #13 H51 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #13 H52 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #13 H53 #20 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #14 H61 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #14 H62 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C6 #14 H63 #23 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #15 H71 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C7 #15 H72 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C7 #15 H73 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.9041
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 120.010 120.924 -0.914 0.029 1.569
O2 S1 #1 N1 32 18 9 0 108.542 109.945 -1.403 0.069 1.583
O2 S1 #1 C4 32 18 1 0 108.306 107.066 1.240 0.048 1.446
O3 S1 #1 N1 32 18 9 0 107.867 109.945 -2.078 0.152 1.583
O3 S1 #1 C4 32 18 1 0 106.645 107.066 -0.421 0.006 1.446
N1 S1 #1 C4 9 18 1 0 104.396 99.465 4.931 0.740 1.438
C2 O1 #5 C3 3 6 1 0 122.025 108.055 13.970 3.564 0.923
S1 N1 #8 C2 18 9 3 0 124.065 114.743 9.322 2.146 1.205
CL1 C1 #9 CL2 12 1 12 0 109.061 110.422 -1.361 0.045 1.096
CL1 C1 #9 CL3 12 1 12 0 109.288 110.422 -1.134 0.031 1.096
CL1 C1 #9 C2 12 1 3 0 111.610 106.064 5.546 0.736 1.136
CL2 C1 #9 CL3 12 1 12 0 110.147 110.422 -0.275 0.002 1.096
CL2 C1 #9 C2 12 1 3 0 108.603 106.064 2.539 0.158 1.136
CL3 C1 #9 C2 12 1 3 0 108.121 106.064 2.057 0.104 1.136
O1 C2 #10 N1 6 3 9 0 125.264 119.478 5.786 0.898 1.275
O1 C2 #10 C1 6 3 1 0 111.816 109.716 2.100 0.099 1.043
N1 C2 #10 C1 9 3 1 0 122.897 119.788 3.109 0.203 0.978
O1 C3 #11 C4 6 1 1 0 109.128 108.133 0.995 0.021 0.992
O1 C3 #11 C6 6 1 1 0 104.424 108.133 -3.709 0.307 0.992
O1 C3 #11 C7 6 1 1 0 108.003 108.133 -0.130 0.000 0.992
C4 C3 #11 C6 1 1 1 0 110.061 109.608 0.453 0.004 0.851
C4 C3 #11 C7 1 1 1 0 116.685 109.608 7.077 0.888 0.851
C6 C3 #11 C7 1 1 1 0 107.824 109.608 -1.784 0.060 0.851
S1 C4 #12 C3 18 1 1 0 109.223 109.315 -0.092 0.000 1.093
S1 C4 #12 C5 18 1 1 0 110.485 109.315 1.170 0.033 1.093
S1 C4 #12 H4 18 1 5 0 104.171 106.855 -2.684 0.107 0.663
C3 C4 #12 C5 1 1 1 0 115.494 109.608 5.886 0.620 0.851
C3 C4 #12 H4 1 1 5 0 108.738 110.549 -1.811 0.046 0.636
C5 C4 #12 H4 1 1 5 0 108.102 110.549 -2.447 0.085 0.636
C4 C5 #13 H51 1 1 5 0 111.529 110.549 0.980 0.013 0.636
C4 C5 #13 H52 1 1 5 0 112.022 110.549 1.473 0.030 0.636
C4 C5 #13 H53 1 1 5 0 110.540 110.549 -0.009 0.000 0.636
H51 C5 #13 H52 5 1 5 0 108.297 108.836 -0.539 0.003 0.516
H51 C5 #13 H53 5 1 5 0 107.215 108.836 -1.621 0.030 0.516
H52 C5 #13 H53 5 1 5 0 107.010 108.836 -1.826 0.038 0.516
C3 C6 #14 H61 1 1 5 0 110.879 110.549 0.330 0.002 0.636
C3 C6 #14 H62 1 1 5 0 112.228 110.549 1.679 0.039 0.636
C3 C6 #14 H63 1 1 5 0 110.838 110.549 0.289 0.001 0.636
H61 C6 #14 H62 5 1 5 0 108.613 108.836 -0.223 0.001 0.516
H61 C6 #14 H63 5 1 5 0 106.032 108.836 -2.804 0.091 0.516
H62 C6 #14 H63 5 1 5 0 108.009 108.836 -0.827 0.008 0.516
C3 C7 #15 H71 1 1 5 0 112.389 110.549 1.840 0.047 0.636
C3 C7 #15 H72 1 1 5 0 110.310 110.549 -0.239 0.001 0.636
C3 C7 #15 H73 1 1 5 0 112.164 110.549 1.615 0.036 0.636
H71 C7 #15 H72 5 1 5 0 104.884 108.836 -3.952 0.182 0.516
H71 C7 #15 H73 5 1 5 0 109.004 108.836 0.168 0.000 0.516
H72 C7 #15 H73 5 1 5 0 107.740 108.836 -1.096 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 11.7356
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 S1 #1 O3 32 18 32 0 120.010 -0.914 -0.002 0.002 0.404
O3 S1 #1 O2 32 18 32 0 120.010 -0.914 -0.001 0.001 0.404
O2 S1 #1 N1 32 18 9 0 108.542 -1.403 -0.002 0.002 0.300
N1 S1 #1 O2 9 18 32 0 108.542 -1.403 -0.025 0.026 0.300
O2 S1 #1 C4 32 18 1 0 108.306 1.240 -0.002 -0.002 0.390
C4 S1 #1 O2 1 18 32 0 108.306 1.240 0.004 -0.001 -0.091
O3 S1 #1 N1 32 18 9 0 107.867 -2.078 -0.001 0.001 0.300
N1 S1 #1 O3 9 18 32 0 107.867 -2.078 -0.025 0.039 0.300
O3 S1 #1 C4 32 18 1 0 106.645 -0.421 -0.001 0.000 0.390
C4 S1 #1 O3 1 18 32 0 106.645 -0.421 0.004 0.000 -0.091
N1 S1 #1 C4 9 18 1 0 104.396 4.931 -0.025 -0.092 0.300
C4 S1 #1 N1 1 18 9 0 104.396 4.931 0.004 0.013 0.300
C2 O1 #5 C3 3 6 1 0 122.025 13.970 0.006 0.057 0.252
C3 O1 #5 C2 1 6 3 0 122.025 13.970 0.029 -0.153 -0.153
S1 N1 #8 C2 18 9 3 0 124.065 9.322 -0.025 -0.289 0.500
C2 N1 #8 S1 3 9 18 0 124.065 9.322 -0.003 -0.018 0.300
CL1 C1 #9 CL2 12 1 12 0 109.061 -1.361 0.008 -0.014 0.508
CL2 C1 #9 CL1 12 1 12 0 109.061 -1.361 0.013 -0.022 0.508
CL1 C1 #9 CL3 12 1 12 0 109.288 -1.134 0.008 -0.012 0.508
CL3 C1 #9 CL1 12 1 12 0 109.288 -1.134 0.012 -0.018 0.508
CL1 C1 #9 C2 12 1 3 0 111.610 5.546 0.008 0.057 0.500
C2 C1 #9 CL1 3 1 12 0 111.610 5.546 0.046 0.190 0.300
CL2 C1 #9 CL3 12 1 12 0 110.147 -0.275 0.013 -0.004 0.508
CL3 C1 #9 CL2 12 1 12 0 110.147 -0.275 0.012 -0.004 0.508
CL2 C1 #9 C2 12 1 3 0 108.603 2.539 0.013 0.041 0.500
C2 C1 #9 CL2 3 1 12 0 108.603 2.539 0.046 0.087 0.300
CL3 C1 #9 C2 12 1 3 0 108.121 2.057 0.012 0.032 0.500
C2 C1 #9 CL3 3 1 12 0 108.121 2.057 0.046 0.071 0.300
O1 C2 #10 N1 6 3 9 0 125.264 5.786 0.006 0.028 0.300
N1 C2 #10 O1 9 3 6 0 125.264 5.786 -0.003 -0.011 0.300
O1 C2 #10 C1 6 3 1 0 111.816 2.100 0.006 0.025 0.732
C1 C2 #10 O1 1 3 6 0 111.816 2.100 0.046 0.081 0.338
N1 C2 #10 C1 9 3 1 0 122.897 3.109 -0.003 -0.006 0.300
C1 C2 #10 N1 1 3 9 0 122.897 3.109 0.046 0.107 0.300
O1 C3 #11 C4 6 1 1 0 109.128 0.995 0.029 0.030 0.417
C4 C3 #11 O1 1 1 6 0 109.128 0.995 0.019 0.008 0.173
O1 C3 #11 C6 6 1 1 0 104.424 -3.709 0.029 -0.111 0.417
C6 C3 #11 O1 1 1 6 0 104.424 -3.709 0.032 -0.051 0.173
O1 C3 #11 C7 6 1 1 0 108.003 -0.130 0.029 -0.004 0.417
C7 C3 #11 O1 1 1 6 0 108.003 -0.130 0.027 -0.002 0.173
C4 C3 #11 C6 1 1 1 0 110.061 0.453 0.019 0.004 0.206
C6 C3 #11 C4 1 1 1 0 110.061 0.453 0.032 0.007 0.206
C4 C3 #11 C7 1 1 1 0 116.685 7.077 0.019 0.068 0.206
C7 C3 #11 C4 1 1 1 0 116.685 7.077 0.027 0.099 0.206
C6 C3 #11 C7 1 1 1 0 107.824 -1.784 0.032 -0.029 0.206
C7 C3 #11 C6 1 1 1 0 107.824 -1.784 0.027 -0.025 0.206
S1 C4 #12 C3 18 1 1 0 109.223 -0.092 0.004 0.000 0.500
C3 C4 #12 S1 1 1 18 0 109.223 -0.092 0.019 -0.001 0.300
S1 C4 #12 C5 18 1 1 0 110.485 1.170 0.004 0.005 0.500
C5 C4 #12 S1 1 1 18 0 110.485 1.170 0.019 0.017 0.300
S1 C4 #12 H4 18 1 5 0 104.171 -2.684 0.004 -0.005 0.218
H4 C4 #12 S1 5 1 18 0 104.171 -2.684 0.006 -0.005 0.121
C3 C4 #12 C5 1 1 1 0 115.494 5.886 0.019 0.057 0.206
C5 C4 #12 C3 1 1 1 0 115.494 5.886 0.019 0.058 0.206
C3 C4 #12 H4 1 1 5 0 108.738 -1.811 0.019 -0.019 0.227
H4 C4 #12 C3 5 1 1 0 108.738 -1.811 0.006 -0.002 0.070
C5 C4 #12 H4 1 1 5 0 108.102 -2.447 0.019 -0.026 0.227
H4 C4 #12 C5 5 1 1 0 108.102 -2.447 0.006 -0.003 0.070
C4 C5 #13 H51 1 1 5 0 111.529 0.980 0.019 0.011 0.227
H51 C5 #13 C4 5 1 1 0 111.529 0.980 0.001 0.000 0.070
C4 C5 #13 H52 1 1 5 0 112.022 1.473 0.019 0.016 0.227
H52 C5 #13 C4 5 1 1 0 112.022 1.473 0.001 0.000 0.070
C4 C5 #13 H53 1 1 5 0 110.540 -0.009 0.019 0.000 0.227
H53 C5 #13 C4 5 1 1 0 110.540 -0.009 0.003 0.000 0.070
H51 C5 #13 H52 5 1 5 0 108.297 -0.539 0.001 0.000 0.115
H52 C5 #13 H51 5 1 5 0 108.297 -0.539 0.001 0.000 0.115
H51 C5 #13 H53 5 1 5 0 107.215 -1.621 0.001 0.000 0.115
H53 C5 #13 H51 5 1 5 0 107.215 -1.621 0.003 -0.001 0.115
H52 C5 #13 H53 5 1 5 0 107.010 -1.826 0.001 -0.001 0.115
H53 C5 #13 H52 5 1 5 0 107.010 -1.826 0.003 -0.001 0.115
C3 C6 #14 H61 1 1 5 0 110.879 0.330 0.032 0.006 0.227
H61 C6 #14 C3 5 1 1 0 110.879 0.330 0.003 0.000 0.070
C3 C6 #14 H62 1 1 5 0 112.228 1.679 0.032 0.030 0.227
H62 C6 #14 C3 5 1 1 0 112.228 1.679 0.001 0.000 0.070
C3 C6 #14 H63 1 1 5 0 110.838 0.289 0.032 0.005 0.227
H63 C6 #14 C3 5 1 1 0 110.838 0.289 0.004 0.000 0.070
H61 C6 #14 H62 5 1 5 0 108.613 -0.223 0.003 0.000 0.115
H62 C6 #14 H61 5 1 5 0 108.613 -0.223 0.001 0.000 0.115
H61 C6 #14 H63 5 1 5 0 106.032 -2.804 0.003 -0.003 0.115
H63 C6 #14 H61 5 1 5 0 106.032 -2.804 0.004 -0.003 0.115
H62 C6 #14 H63 5 1 5 0 108.009 -0.827 0.001 0.000 0.115
H63 C6 #14 H62 5 1 5 0 108.009 -0.827 0.004 -0.001 0.115
C3 C7 #15 H71 1 1 5 0 112.389 1.840 0.027 0.028 0.227
H71 C7 #15 C3 5 1 1 0 112.389 1.840 0.000 0.000 0.070
C3 C7 #15 H72 1 1 5 0 110.310 -0.239 0.027 -0.004 0.227
H72 C7 #15 C3 5 1 1 0 110.310 -0.239 0.004 0.000 0.070
C3 C7 #15 H73 1 1 5 0 112.164 1.615 0.027 0.025 0.227
H73 C7 #15 C3 5 1 1 0 112.164 1.615 0.001 0.000 0.070
H71 C7 #15 H72 5 1 5 0 104.884 -3.952 0.000 0.000 0.115
H72 C7 #15 H71 5 1 5 0 104.884 -3.952 0.004 -0.005 0.115
H71 C7 #15 H73 5 1 5 0 109.004 0.168 0.000 0.000 0.115
H73 C7 #15 H71 5 1 5 0 109.004 0.168 0.001 0.000 0.115
H72 C7 #15 H73 5 1 5 0 107.740 -1.096 0.004 -0.001 0.115
H73 C7 #15 H72 5 1 5 0 107.740 -1.096 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3817
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 N1 C1 #9 6 3 9 1 1.586 0.007 0.130
O1 C2 C1 N1 #8 6 3 1 9 -1.395 0.006 0.130
N1 C2 C1 O1 #5 9 3 1 6 1.542 0.007 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0195
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #8 C2 #10 O1 18 9 3 6 0 -0.237 0.000 0.000 16.000 0.000
S1 N1 #8 C2 #10 C1 18 9 3 1 0 177.874 0.022 0.000 16.000 0.000
S1 C4 #12 C3 #11 O1 18 1 1 6 0 -57.055 0.002 0.000 0.000 0.300
S1 C4 #12 C3 #11 C6 18 1 1 1 0 -171.093 0.016 0.000 0.000 0.300
S1 C4 #12 C3 #11 C7 18 1 1 1 0 65.658 0.007 0.000 0.000 0.300
S1 C4 #12 C5 #13 H51 18 1 1 5 0 174.259 0.007 0.000 0.000 0.300
S1 C4 #12 C5 #13 H52 18 1 1 5 0 -64.167 0.004 0.000 0.000 0.300
S1 C4 #12 C5 #13 H53 18 1 1 5 0 55.077 0.005 0.000 0.000 0.300
CL1 C1 #9 C2 #10 O1 12 1 3 6 0 -177.152 0.003 0.000 0.400 0.300
CL1 C1 #9 C2 #10 N1 12 1 3 9 0 4.509 0.298 0.000 0.400 0.300
CL2 C1 #9 C2 #10 O1 12 1 3 6 0 -56.889 0.283 0.000 0.400 0.300
CL2 C1 #9 C2 #10 N1 12 1 3 9 0 124.772 0.565 0.000 0.400 0.300
CL3 C1 #9 C2 #10 O1 12 1 3 6 0 62.619 0.317 0.000 0.400 0.300
CL3 C1 #9 C2 #10 N1 12 1 3 9 0 -115.720 0.621 0.000 0.400 0.300
O1 C3 #11 C4 #12 C5 6 1 1 1 0 177.713 0.004 -0.688 1.757 0.477
O1 C3 #11 C4 #12 H4 6 1 1 5 0 56.028 0.231 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H61 6 1 1 5 0 -64.400 0.407 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H62 6 1 1 5 0 173.937 0.017 -0.654 1.072 0.279
O1 C3 #11 C6 #14 H63 6 1 1 5 0 53.080 0.171 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H71 6 1 1 5 0 55.818 0.226 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H72 6 1 1 5 0 -60.842 0.331 -0.654 1.072 0.279
O1 C3 #11 C7 #15 H73 6 1 1 5 0 179.054 0.000 -0.654 1.072 0.279
O2 S1 #1 N1 #8 C2 32 18 9 3 0 100.542 0.000 0.000 0.000 0.000
O2 S1 #1 C4 #12 C3 32 18 1 1 0 -72.853 0.011 0.000 0.000 0.100
O2 S1 #1 C4 #12 C5 32 18 1 1 0 55.236 0.002 0.000 0.000 0.100
O2 S1 #1 C4 #12 H4 32 18 1 5 0 171.112 0.035 0.000 0.585 0.388
O3 S1 #1 N1 #8 C2 32 18 9 3 0 -127.976 0.000 0.000 0.000 0.000
O3 S1 #1 C4 #12 C3 32 18 1 1 0 156.698 0.033 0.000 0.000 0.100
O3 S1 #1 C4 #12 C5 32 18 1 1 0 -75.213 0.015 0.000 0.000 0.100
O3 S1 #1 C4 #12 H4 32 18 1 5 0 40.663 0.340 0.000 0.585 0.388
N1 S1 #1 C4 #12 C3 9 18 1 1 0 42.660 0.019 0.000 0.000 0.100
N1 S1 #1 C4 #12 C5 9 18 1 1 0 170.749 0.006 0.000 0.000 0.100
N1 S1 #1 C4 #12 H4 9 18 1 5 0 -73.375 0.012 0.000 0.000 0.100
N1 C2 #10 O1 #5 C3 9 3 6 1 0 -14.308 0.336 0.000 5.500 0.000
C1 C2 #10 O1 #5 C3 1 3 6 1 0 167.401 0.284 -1.244 5.482 0.365
C2 O1 #5 C3 #11 C4 3 6 1 1 0 45.188 -0.421 -0.547 0.000 0.320
C2 O1 #5 C3 #11 C6 3 6 1 1 0 162.839 0.048 -0.547 0.000 0.320
C2 O1 #5 C3 #11 C7 3 6 1 1 0 -82.583 -0.209 -0.547 0.000 0.320
C2 N1 #8 S1 #1 C4 3 9 18 1 0 -14.807 0.000 0.000 0.000 0.000
C3 C4 #12 C5 #13 H51 1 1 1 5 0 -61.162 -0.010 0.639 -0.630 0.264
C3 C4 #12 C5 #13 H52 1 1 1 5 0 60.412 0.001 0.639 -0.630 0.264
C3 C4 #12 C5 #13 H53 1 1 1 5 0 179.656 0.000 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H61 1 1 1 5 0 52.608 0.126 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H62 1 1 1 5 0 -69.054 -0.101 0.639 -0.630 0.264
C4 C3 #11 C6 #14 H63 1 1 1 5 0 170.089 0.003 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H71 1 1 1 5 0 -67.478 -0.086 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H72 1 1 1 5 0 175.863 0.001 0.639 -0.630 0.264
C4 C3 #11 C7 #15 H73 1 1 1 5 0 55.759 0.072 0.639 -0.630 0.264
C5 C4 #12 C3 #11 C6 1 1 1 1 0 63.675 0.624 0.103 0.681 0.332
C5 C4 #12 C3 #11 C7 1 1 1 1 0 -59.574 0.584 0.103 0.681 0.332
C6 C3 #11 C4 #12 H4 1 1 1 5 0 -58.011 0.036 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H71 1 1 1 5 0 168.128 0.005 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H72 1 1 1 5 0 51.469 0.146 0.639 -0.630 0.264
C6 C3 #11 C7 #15 H73 1 1 1 5 0 -68.636 -0.097 0.639 -0.630 0.264
C7 C3 #11 C4 #12 H4 1 1 1 5 0 178.741 0.000 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H61 1 1 1 5 0 -179.103 0.000 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H62 1 1 1 5 0 59.234 0.018 0.639 -0.630 0.264
C7 C3 #11 C6 #14 H63 1 1 1 5 0 -61.623 -0.016 0.639 -0.630 0.264
H51 C5 #13 C4 #12 H4 5 1 1 5 0 60.863 -0.846 0.284 -1.386 0.314
H52 C5 #13 C4 #12 H4 5 1 1 5 0 -177.562 -0.001 0.284 -1.386 0.314
H53 C5 #13 C4 #12 H4 5 1 1 5 0 -58.318 -0.786 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.7188
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.284 14.823 45.673 -30.851 -36.790 1.683
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL1 #2 S1 #1 4.529 -0.196 0.062 -0.258 -29.085 4.044 0.272
CL2 #3 S1 #1 5.081 -0.107 0.013 -0.121 -25.953 4.044 0.272
CL3 #4 S1 #1 4.991 -0.119 0.017 -0.136 -26.418 4.044 0.272
O1 #5 S1 #1 2.978 1.141 2.450 -1.309 -48.902 3.807 0.133
O1 #5 CL1 #2 3.976 -0.127 0.092 -0.219 7.714 3.866 0.132
O1 #5 CL2 #3 2.992 1.326 2.714 -1.388 10.209 3.866 0.132
O1 #5 CL3 #4 3.043 1.028 2.274 -1.246 10.042 3.866 0.132
O2 #6 O1 #5 3.718 -0.073 0.048 -0.121 24.629 3.590 0.076
O3 #7 O1 #5 4.073 -0.052 0.015 -0.066 22.510 3.590 0.076
N1 #8 CL1 #2 2.951 2.263 4.081 -1.818 15.354 3.952 0.137
N1 #8 CL2 #3 3.741 -0.118 0.275 -0.393 12.154 3.952 0.137
N1 #8 CL3 #4 3.666 -0.095 0.354 -0.449 12.402 3.952 0.137
C1 #9 S1 #1 3.996 -0.134 0.123 -0.257 79.249 3.968 0.135
C2 #10 O2 #6 3.362 0.020 0.335 -0.315 -25.573 3.823 0.068
C2 #10 O3 #7 3.537 -0.045 0.181 -0.227 -24.328 3.823 0.068
C3 #11 CL2 #3 4.215 -0.125 0.073 -0.198 -6.322 4.017 0.136
C3 #11 CL3 #4 4.435 -0.104 0.037 -0.142 -6.012 4.017 0.136
C3 #11 O2 #6 3.205 0.130 0.545 -0.415 -13.927 3.795 0.069
C3 #11 O3 #7 3.865 -0.068 0.055 -0.123 -11.579 3.795 0.069
C3 #11 N1 #8 2.891 1.125 2.036 -0.911 -15.128 3.867 0.069
C3 #11 C1 #9 3.775 -0.063 0.116 -0.179 16.975 3.938 0.068
C4 #12 C1 #9 4.364 -0.051 0.018 -0.069 7.369 3.938 0.068
C4 #12 C2 #10 2.861 1.680 2.790 -1.109 4.850 3.961 0.068
C5 #13 O1 #5 3.820 -0.067 0.057 -0.125 0.000 3.771 0.068
C5 #13 O2 #6 3.056 0.366 0.929 -0.563 0.000 3.795 0.069
C5 #13 O3 #7 3.223 0.111 0.510 -0.400 0.000 3.795 0.069
C5 #13 N1 #8 4.021 -0.065 0.042 -0.107 0.000 3.867 0.069
C5 #13 C2 #10 4.349 -0.053 0.020 -0.073 0.000 3.961 0.068
C6 #14 S1 #1 4.082 -0.130 0.094 -0.224 0.000 3.968 0.135
C6 #14 N1 #8 4.293 -0.052 0.018 -0.070 0.000 3.867 0.069
C6 #14 C2 #10 3.655 -0.043 0.186 -0.229 0.000 3.961 0.068
C6 #14 C5 #13 3.095 0.540 1.187 -0.647 0.000 3.938 0.068
C7 #15 S1 #1 3.262 0.479 1.441 -0.962 0.000 3.968 0.135
C7 #15 CL2 #3 4.268 -0.121 0.062 -0.183 0.000 4.017 0.136
C7 #15 O2 #6 3.066 0.345 0.896 -0.552 0.000 3.795 0.069
C7 #15 N1 #8 3.493 -0.022 0.246 -0.269 0.000 3.867 0.069
C7 #15 C1 #9 4.339 -0.053 0.019 -0.072 0.000 3.938 0.068
C7 #15 C2 #10 3.164 0.413 0.995 -0.582 0.000 3.961 0.068
C7 #15 C5 #13 3.181 0.339 0.880 -0.542 0.000 3.938 0.068
H71 #16 S1 #1 2.972 0.225 0.631 -0.407 0.000 3.643 0.054
H71 #16 CL2 #3 3.968 -0.046 0.022 -0.068 0.000 3.713 0.053
H71 #16 O1 #5 2.665 0.202 0.499 -0.297 0.000 3.325 0.035
H71 #16 O2 #6 2.482 0.670 1.166 -0.496 0.000 3.368 0.034
H71 #16 N1 #8 3.053 0.014 0.163 -0.149 0.000 3.489 0.031
H71 #16 C2 #10 2.936 0.137 0.356 -0.219 0.000 3.633 0.027
H71 #16 C4 #12 2.963 0.097 0.295 -0.199 0.000 3.599 0.028
H71 #16 C5 #13 3.655 -0.028 0.023 -0.051 0.000 3.599 0.028
H71 #16 C6 #14 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H51 #17 S1 #1 3.697 -0.054 0.045 -0.098 0.000 3.643 0.054
H51 #17 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H51 #17 C6 #14 2.801 0.260 0.546 -0.285 0.000 3.599 0.028
H51 #17 C7 #15 3.558 -0.028 0.033 -0.061 0.000 3.599 0.028
H61 #18 O1 #5 2.649 0.224 0.532 -0.308 0.000 3.325 0.035
H61 #18 C2 #10 3.844 -0.025 0.013 -0.038 0.000 3.633 0.027
H61 #18 C4 #12 2.710 0.415 0.767 -0.352 0.000 3.599 0.028
H61 #18 C5 #13 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028
H61 #18 C7 #15 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H61 #18 H51 #17 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022
H52 #19 S1 #1 2.978 0.216 0.617 -0.401 0.000 3.643 0.054
H52 #19 O2 #6 2.770 0.121 0.366 -0.245 0.000 3.368 0.034
H52 #19 C3 #11 2.877 0.169 0.409 -0.240 0.000 3.599 0.028
H52 #19 C6 #14 3.526 -0.028 0.036 -0.064 0.000 3.599 0.028
H52 #19 C7 #15 2.907 0.141 0.365 -0.225 0.000 3.599 0.028
H53 #20 S1 #1 2.878 0.399 0.900 -0.501 0.000 3.643 0.054
H53 #20 O2 #6 3.297 -0.034 0.045 -0.079 0.000 3.368 0.034
H53 #20 O3 #7 2.877 0.046 0.238 -0.192 0.000 3.368 0.034
H53 #20 C3 #11 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028
H62 #21 O1 #5 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H62 #21 C4 #12 2.860 0.186 0.436 -0.249 0.000 3.599 0.028
H62 #21 C5 #13 2.867 0.179 0.425 -0.245 0.000 3.599 0.028
H62 #21 C7 #15 2.742 0.353 0.680 -0.327 0.000 3.599 0.028
H62 #21 H51 #17 2.299 0.216 0.442 -0.227 0.000 2.970 0.022
H72 #22 CL2 #3 3.952 -0.046 0.023 -0.070 0.000 3.713 0.053
H72 #22 O1 #5 2.675 0.190 0.480 -0.290 0.000 3.325 0.035
H72 #22 C2 #10 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027
H72 #22 C4 #12 3.533 -0.028 0.035 -0.063 0.000 3.599 0.028
H72 #22 C6 #14 2.651 0.551 0.957 -0.406 0.000 3.599 0.028
H72 #22 H62 #21 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022
H63 #23 O1 #5 2.556 0.391 0.780 -0.388 0.000 3.325 0.035
H63 #23 C2 #10 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027
H63 #23 C4 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028
H63 #23 C7 #15 2.742 0.353 0.679 -0.327 0.000 3.599 0.028
H63 #23 H72 #22 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H73 #24 S1 #1 3.665 -0.054 0.050 -0.104 0.000 3.643 0.054
H73 #24 O1 #5 3.382 -0.035 0.028 -0.063 0.000 3.325 0.035
H73 #24 O2 #6 3.242 -0.033 0.056 -0.088 0.000 3.368 0.034
H73 #24 C4 #12 2.875 0.171 0.412 -0.241 0.000 3.599 0.028
H73 #24 C5 #13 2.882 0.164 0.401 -0.237 0.000 3.599 0.028
H73 #24 C6 #14 2.818 0.236 0.510 -0.274 0.000 3.599 0.028
H73 #24 H52 #19 2.323 0.185 0.398 -0.212 0.000 2.970 0.022
H73 #24 H62 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022
H4 #25 O1 #5 2.627 0.258 0.583 -0.325 0.000 3.325 0.035
H4 #25 O2 #6 3.488 -0.033 0.022 -0.055 0.000 3.368 0.034
H4 #25 O3 #7 2.621 0.319 0.669 -0.350 0.000 3.368 0.034
H4 #25 N1 #8 2.926 0.070 0.266 -0.196 0.000 3.489 0.031
H4 #25 C2 #10 3.026 0.074 0.254 -0.180 0.000 3.633 0.027
H4 #25 C6 #14 2.716 0.402 0.749 -0.347 0.000 3.599 0.028
H4 #25 C7 #15 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H4 #25 H51 #17 2.499 0.045 0.178 -0.133 0.000 2.970 0.022
H4 #25 H61 #18 2.452 0.070 0.220 -0.150 0.000 2.970 0.022
H4 #25 H52 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H4 #25 H53 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD 981051410
New Structure Name/Conformational Index: DIKWID
RING 1 HAS 4 SUBRINGS
SUBRING 1 has 0 PI electrons
PI PAIR ON SP2-N 14
PI PAIR ON SP2-N 13
SUBRING 2 has 4 PI electrons
PI PAIR ON SP2-N 14
PI PAIR ON SP2-N 15
PI PAIR ON O OR S 16
SUBRING 3 has 6 PI electrons
SUBRING 4 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR C10 #10 CR C11 #11 CR C12 #12 CR
N1 #13 NR N2 #14 NR N3 #15 NR O1 #16 OR
O2 #17 -O- H12 #18 HC H22 #19 HC H13 #20 HC
H23 #21 HC H14 #22 HC H24 #23 HC H15 #24 HC
H25 #25 HC H6 #26 HC H7 #27 HC H18 #28 HC
H28 #29 HC H19 #30 HC H29 #31 HC H110 #32 HC
H210 #33 HC H111 #34 HC H211 #35 HC H1 #36 HNR
H3 #37 HNR H2 #38 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 C10 #10 1 C11 #11 1 C12 #12 1
N1 #13 8 N2 #14 8 N3 #15 8 O1 #16 6
O2 #17 6 H12 #18 5 H22 #19 5 H13 #20 5
H23 #21 5 H14 #22 5 H24 #23 5 H15 #24 5
H25 #25 5 H6 #26 5 H7 #27 5 H18 #28 5
H28 #29 5 H19 #30 5 H29 #31 5 H110 #32 5
H210 #33 5 H111 #34 5 H211 #35 5 H1 #36 23
H3 #37 23 H2 #38 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000
O2 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000
H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000
H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000
H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.000
H3 #37 0.000 H2 #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.550 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.270 C7 #7 0.270 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.540
N1 #13 -0.900 N2 #14 -0.640 N3 #15 -0.730 O1 #16 -0.180
O2 #17 -0.300 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000
H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000
H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000
H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000
H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.360
H3 #37 0.360 H2 #38 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 145.34405
Bond Stretching 7.95234
Angle Bending 10.79237
Out-of-Plane Bending 0.00000
Stretch-Bend -0.07435
Bond Torsion
Rotatable Bonds -1.35121
Ring Bonds -20.59864
Total Torsion -21.94986
Nonbonded
vdW Repulsion 76.28176
vdW Attraction -46.49297
Net vdW 29.78879
Electrostatic 118.83476
RMS gradient = 2.33E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 1 1 0 1.536 1.508 0.028 0.228 4.258
C1 #1 C6 #6 1 1 0 1.578 1.508 0.070 1.305 4.258
C1 #1 N2 #14 1 8 0 1.486 1.451 0.035 0.427 5.084
C1 #1 O1 #16 1 6 0 1.445 1.418 0.027 0.243 5.047
C2 #2 C3 #3 1 1 0 1.528 1.508 0.020 0.118 4.258
C2 #2 H12 #18 1 5 0 1.098 1.093 0.005 0.007 4.766
C2 #2 H22 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258
C3 #3 H13 #20 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #3 H23 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #4 C5 #5 1 1 0 1.525 1.508 0.017 0.081 4.258
C4 #4 H14 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C4 #4 H24 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 C6 #6 1 1 0 1.538 1.508 0.030 0.254 4.258
C5 #5 H15 #24 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #5 H25 #25 1 5 0 1.098 1.093 0.005 0.009 4.766
C6 #6 N1 #13 1 8 0 1.493 1.451 0.042 0.603 5.084
C6 #6 H6 #26 1 5 0 1.099 1.093 0.006 0.012 4.766
C7 #7 C8 #8 1 1 0 1.539 1.508 0.031 0.274 4.258
C7 #7 C12 #12 1 1 0 1.592 1.508 0.084 1.849 4.258
C7 #7 N1 #13 1 8 0 1.494 1.451 0.043 0.617 5.084
C7 #7 H7 #27 1 5 0 1.100 1.093 0.007 0.014 4.766
C8 #8 C9 #9 1 1 0 1.525 1.508 0.017 0.088 4.258
C8 #8 H18 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
C8 #8 H28 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 C10 #10 1 1 0 1.524 1.508 0.016 0.073 4.258
C9 #9 H19 #30 1 5 0 1.097 1.093 0.004 0.006 4.766
C9 #9 H29 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #10 C11 #11 1 1 0 1.528 1.508 0.020 0.115 4.258
C10 #10 H110 #32 1 5 0 1.097 1.093 0.004 0.004 4.766
C10 #10 H210 #33 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #11 C12 #12 1 1 0 1.541 1.508 0.033 0.320 4.258
C11 #11 H111 #34 1 5 0 1.098 1.093 0.005 0.010 4.766
C11 #11 H211 #35 1 5 0 1.097 1.093 0.004 0.007 4.766
C12 #12 N2 #14 1 8 0 1.482 1.451 0.031 0.336 5.084
C12 #12 N3 #15 1 8 0 1.483 1.451 0.032 0.344 5.084
N1 #13 H1 #36 8 23 0 1.027 1.019 0.008 0.027 6.490
N2 #14 O2 #17 8 6 0 1.466 1.450 0.016 0.086 5.059
N3 #15 O1 #16 8 6 0 1.483 1.450 0.033 0.367 5.059
N3 #15 H3 #37 8 23 0 1.021 1.019 0.002 0.002 6.490
O2 #17 H2 #38 6 21 0 0.976 0.972 0.004 0.010 7.794
TOTAL BOND STRAIN ENERGY = 7.9523
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 1 1 0 111.039 109.608 1.431 0.038 0.851
C2 C1 #1 N2 1 1 8 0 112.819 108.290 4.529 0.338 0.777
C2 C1 #1 O1 1 1 6 0 110.400 108.133 2.267 0.110 0.992
C6 C1 #1 N2 1 1 8 0 108.801 108.290 0.511 0.004 0.777
C6 C1 #1 O1 1 1 6 0 106.852 108.133 -1.281 0.036 0.992
N2 C1 #1 O1 8 1 6 0 106.663 112.223 -5.560 0.938 1.333
C1 C2 #2 C3 1 1 1 0 112.558 109.608 2.950 0.159 0.851
C1 C2 #2 H12 1 1 5 0 109.831 110.549 -0.718 0.007 0.636
C1 C2 #2 H22 1 1 5 0 110.567 110.549 0.018 0.000 0.636
C3 C2 #2 H12 1 1 5 0 108.927 110.549 -1.622 0.037 0.636
C3 C2 #2 H22 1 1 5 0 107.372 110.549 -3.177 0.144 0.636
H12 C2 #2 H22 5 1 5 0 107.420 108.836 -1.416 0.023 0.516
C2 C3 #3 C4 1 1 1 0 111.586 109.608 1.978 0.072 0.851
C2 C3 #3 H13 1 1 5 0 109.758 110.549 -0.791 0.009 0.636
C2 C3 #3 H23 1 1 5 0 109.417 110.549 -1.132 0.018 0.636
C4 C3 #3 H13 1 1 5 0 109.653 110.549 -0.896 0.011 0.636
C4 C3 #3 H23 1 1 5 0 109.505 110.549 -1.044 0.015 0.636
H13 C3 #3 H23 5 1 5 0 106.802 108.836 -2.034 0.047 0.516
C3 C4 #4 C5 1 1 1 0 111.357 109.608 1.749 0.056 0.851
C3 C4 #4 H14 1 1 5 0 109.672 110.549 -0.877 0.011 0.636
C3 C4 #4 H24 1 1 5 0 109.573 110.549 -0.976 0.013 0.636
C5 C4 #4 H14 1 1 5 0 109.618 110.549 -0.931 0.012 0.636
C5 C4 #4 H24 1 1 5 0 109.565 110.549 -0.984 0.014 0.636
H14 C4 #4 H24 5 1 5 0 106.954 108.836 -1.882 0.041 0.516
C4 C5 #5 C6 1 1 1 0 111.749 109.608 2.141 0.084 0.851
C4 C5 #5 H15 1 1 5 0 109.035 110.549 -1.514 0.032 0.636
C4 C5 #5 H25 1 1 5 0 108.847 110.549 -1.702 0.041 0.636
C6 C5 #5 H15 1 1 5 0 109.936 110.549 -0.613 0.005 0.636
C6 C5 #5 H25 1 1 5 0 110.465 110.549 -0.084 0.000 0.636
H15 C5 #5 H25 5 1 5 0 106.663 108.836 -2.173 0.054 0.516
C1 C6 #6 C5 1 1 1 0 111.667 109.608 2.059 0.078 0.851
C1 C6 #6 N1 1 1 8 0 112.999 108.290 4.709 0.365 0.777
C1 C6 #6 H6 1 1 5 0 108.692 110.549 -1.857 0.049 0.636
C5 C6 #6 N1 1 1 8 0 107.336 108.290 -0.954 0.016 0.777
C5 C6 #6 H6 1 1 5 0 108.012 110.549 -2.537 0.091 0.636
N1 C6 #6 H6 8 1 5 0 107.959 110.297 -2.338 0.080 0.653
C8 C7 #7 C12 1 1 1 0 111.541 109.608 1.933 0.069 0.851
C8 C7 #7 N1 1 1 8 0 107.607 108.290 -0.683 0.008 0.777
C8 C7 #7 H7 1 1 5 0 107.874 110.549 -2.675 0.102 0.636
C12 C7 #7 N1 1 1 8 0 114.049 108.290 5.759 0.542 0.777
C12 C7 #7 H7 1 1 5 0 108.281 110.549 -2.268 0.073 0.636
N1 C7 #7 H7 8 1 5 0 107.242 110.297 -3.055 0.136 0.653
C7 C8 #8 C9 1 1 1 0 111.856 109.608 2.248 0.093 0.851
C7 C8 #8 H18 1 1 5 0 110.475 110.549 -0.074 0.000 0.636
C7 C8 #8 H28 1 1 5 0 109.915 110.549 -0.634 0.006 0.636
C9 C8 #8 H18 1 1 5 0 108.948 110.549 -1.601 0.036 0.636
C9 C8 #8 H28 1 1 5 0 108.877 110.549 -1.672 0.039 0.636
H18 C8 #8 H28 5 1 5 0 106.615 108.836 -2.221 0.057 0.516
C8 C9 #9 C10 1 1 1 0 111.735 109.608 2.127 0.083 0.851
C8 C9 #9 H19 1 1 5 0 109.446 110.549 -1.103 0.017 0.636
C8 C9 #9 H29 1 1 5 0 109.580 110.549 -0.969 0.013 0.636
C10 C9 #9 H19 1 1 5 0 109.511 110.549 -1.038 0.015 0.636
C10 C9 #9 H29 1 1 5 0 109.579 110.549 -0.970 0.013 0.636
H19 C9 #9 H29 5 1 5 0 106.867 108.836 -1.969 0.044 0.516
C9 C10 #10 C11 1 1 1 0 111.471 109.608 1.863 0.064 0.851
C9 C10 #10 H110 1 1 5 0 109.742 110.549 -0.807 0.009 0.636
C9 C10 #10 H210 1 1 5 0 109.384 110.549 -1.165 0.019 0.636
C11 C10 #10 H110 1 1 5 0 109.997 110.549 -0.552 0.004 0.636
C11 C10 #10 H210 1 1 5 0 109.389 110.549 -1.160 0.019 0.636
H110 C10 #10 H210 5 1 5 0 106.740 108.836 -2.096 0.050 0.516
C10 C11 #11 C12 1 1 1 0 112.837 109.608 3.229 0.190 0.851
C10 C11 #11 H111 1 1 5 0 108.702 110.549 -1.847 0.048 0.636
C10 C11 #11 H211 1 1 5 0 108.392 110.549 -2.157 0.066 0.636
C12 C11 #11 H111 1 1 5 0 109.366 110.549 -1.183 0.020 0.636
C12 C11 #11 H211 1 1 5 0 111.109 110.549 0.560 0.004 0.636
H111 C11 #11 H211 5 1 5 0 106.194 108.836 -2.642 0.080 0.516
C7 C12 #12 C11 1 1 1 0 109.392 109.608 -0.216 0.001 0.851
C7 C12 #12 N2 1 1 8 0 107.608 108.290 -0.682 0.008 0.777
C7 C12 #12 N3 1 1 8 0 110.879 108.290 2.589 0.112 0.777
C11 C12 #12 N2 1 1 8 0 112.622 108.290 4.332 0.310 0.777
C11 C12 #12 N3 1 1 8 0 111.971 108.290 3.681 0.225 0.777
N2 C12 #12 N3 8 1 8 0 104.213 110.856 -6.643 1.218 1.203
C6 N1 #13 C7 1 8 1 0 108.978 107.018 1.960 0.091 1.090
C6 N1 #13 H1 1 8 23 0 105.600 109.062 -3.462 0.205 0.763
C7 N1 #13 H1 1 8 23 0 104.606 109.062 -4.456 0.342 0.763
C1 N2 #14 C12 1 8 1 0 98.141 107.018 -8.877 2.000 1.090
C1 N2 #14 O2 1 8 6 0 107.337 102.829 4.508 0.560 1.297
C12 N2 #14 O2 1 8 6 0 107.009 102.829 4.180 0.482 1.297
C12 N3 #15 O1 1 8 6 0 103.757 102.829 0.928 0.024 1.297
C12 N3 #15 H3 1 8 23 0 106.326 109.062 -2.736 0.128 0.763
O1 N3 #15 H3 6 8 23 0 99.039 100.510 -1.471 0.041 0.861
C1 O1 #16 N3 1 6 8 0 106.039 105.422 0.617 0.014 1.629
N2 O2 #17 H2 8 6 21 0 101.253 99.409 1.844 0.061 0.832
TOTAL ANGLE STRAIN ENERGY = 10.7924
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 1 1 1 0 111.039 1.431 0.028 0.021 0.206
C6 C1 #1 C2 1 1 1 0 111.039 1.431 0.070 0.052 0.206
C2 C1 #1 N2 1 1 8 0 112.819 4.529 0.028 0.043 0.136
N2 C1 #1 C2 8 1 1 0 112.819 4.529 0.035 0.114 0.282
C2 C1 #1 O1 1 1 6 0 110.400 2.267 0.028 0.028 0.173
O1 C1 #1 C2 6 1 1 0 110.400 2.267 0.027 0.063 0.417
C6 C1 #1 N2 1 1 8 0 108.801 0.511 0.070 0.012 0.136
N2 C1 #1 C6 8 1 1 0 108.801 0.511 0.035 0.013 0.282
C6 C1 #1 O1 1 1 6 0 106.852 -1.281 0.070 -0.039 0.173
O1 C1 #1 C6 6 1 1 0 106.852 -1.281 0.027 -0.036 0.417
N2 C1 #1 O1 8 1 6 0 106.663 -5.560 0.035 -0.148 0.300
O1 C1 #1 N2 6 1 8 0 106.663 -5.560 0.027 -0.111 0.300
C1 C2 #2 C3 1 1 1 0 112.558 2.950 0.028 0.043 0.206
C3 C2 #2 C1 1 1 1 0 112.558 2.950 0.020 0.031 0.206
C1 C2 #2 H12 1 1 5 0 109.831 -0.718 0.028 -0.012 0.227
H12 C2 #2 C1 5 1 1 0 109.831 -0.718 0.005 -0.001 0.070
C1 C2 #2 H22 1 1 5 0 110.567 0.018 0.028 0.000 0.227
H22 C2 #2 C1 5 1 1 0 110.567 0.018 0.004 0.000 0.070
C3 C2 #2 H12 1 1 5 0 108.927 -1.622 0.020 -0.018 0.227
H12 C2 #2 C3 5 1 1 0 108.927 -1.622 0.005 -0.001 0.070
C3 C2 #2 H22 1 1 5 0 107.372 -3.177 0.020 -0.036 0.227
H22 C2 #2 C3 5 1 1 0 107.372 -3.177 0.004 -0.002 0.070
H12 C2 #2 H22 5 1 5 0 107.420 -1.416 0.005 -0.002 0.115
H22 C2 #2 H12 5 1 5 0 107.420 -1.416 0.004 -0.002 0.115
C2 C3 #3 C4 1 1 1 0 111.586 1.978 0.020 0.020 0.206
C4 C3 #3 C2 1 1 1 0 111.586 1.978 0.015 0.015 0.206
C2 C3 #3 H13 1 1 5 0 109.758 -0.791 0.020 -0.009 0.227
H13 C3 #3 C2 5 1 1 0 109.758 -0.791 0.004 -0.001 0.070
C2 C3 #3 H23 1 1 5 0 109.417 -1.132 0.020 -0.013 0.227
H23 C3 #3 C2 5 1 1 0 109.417 -1.132 0.003 -0.001 0.070
C4 C3 #3 H13 1 1 5 0 109.653 -0.896 0.015 -0.008 0.227
H13 C3 #3 C4 5 1 1 0 109.653 -0.896 0.004 -0.001 0.070
C4 C3 #3 H23 1 1 5 0 109.505 -1.044 0.015 -0.009 0.227
H23 C3 #3 C4 5 1 1 0 109.505 -1.044 0.003 -0.001 0.070
H13 C3 #3 H23 5 1 5 0 106.802 -2.034 0.004 -0.002 0.115
H23 C3 #3 H13 5 1 5 0 106.802 -2.034 0.003 -0.002 0.115
C3 C4 #4 C5 1 1 1 0 111.357 1.749 0.015 0.014 0.206
C5 C4 #4 C3 1 1 1 0 111.357 1.749 0.017 0.015 0.206
C3 C4 #4 H14 1 1 5 0 109.672 -0.877 0.015 -0.008 0.227
H14 C4 #4 C3 5 1 1 0 109.672 -0.877 0.004 -0.001 0.070
C3 C4 #4 H24 1 1 5 0 109.573 -0.976 0.015 -0.008 0.227
H24 C4 #4 C3 5 1 1 0 109.573 -0.976 0.003 -0.001 0.070
C5 C4 #4 H14 1 1 5 0 109.618 -0.931 0.017 -0.009 0.227
H14 C4 #4 C5 5 1 1 0 109.618 -0.931 0.004 -0.001 0.070
C5 C4 #4 H24 1 1 5 0 109.565 -0.984 0.017 -0.009 0.227
H24 C4 #4 C5 5 1 1 0 109.565 -0.984 0.003 -0.001 0.070
H14 C4 #4 H24 5 1 5 0 106.954 -1.882 0.004 -0.002 0.115
H24 C4 #4 H14 5 1 5 0 106.954 -1.882 0.003 -0.002 0.115
C4 C5 #5 C6 1 1 1 0 111.749 2.141 0.017 0.018 0.206
C6 C5 #5 C4 1 1 1 0 111.749 2.141 0.030 0.033 0.206
C4 C5 #5 H15 1 1 5 0 109.035 -1.514 0.017 -0.014 0.227
H15 C5 #5 C4 5 1 1 0 109.035 -1.514 0.004 -0.001 0.070
C4 C5 #5 H25 1 1 5 0 108.847 -1.702 0.017 -0.016 0.227
H25 C5 #5 C4 5 1 1 0 108.847 -1.702 0.005 -0.002 0.070
C6 C5 #5 H15 1 1 5 0 109.936 -0.613 0.030 -0.010 0.227
H15 C5 #5 C6 5 1 1 0 109.936 -0.613 0.004 0.000 0.070
C6 C5 #5 H25 1 1 5 0 110.465 -0.084 0.030 -0.001 0.227
H25 C5 #5 C6 5 1 1 0 110.465 -0.084 0.005 0.000 0.070
H15 C5 #5 H25 5 1 5 0 106.663 -2.173 0.004 -0.003 0.115
H25 C5 #5 H15 5 1 5 0 106.663 -2.173 0.005 -0.003 0.115
C1 C6 #6 C5 1 1 1 0 111.667 2.059 0.070 0.074 0.206
C5 C6 #6 C1 1 1 1 0 111.667 2.059 0.030 0.032 0.206
C1 C6 #6 N1 1 1 8 0 112.999 4.709 0.070 0.112 0.136
N1 C6 #6 C1 8 1 1 0 112.999 4.709 0.042 0.141 0.282
C1 C6 #6 H6 1 1 5 0 108.692 -1.857 0.070 -0.074 0.227
H6 C6 #6 C1 5 1 1 0 108.692 -1.857 0.006 -0.002 0.070
C5 C6 #6 N1 1 1 8 0 107.336 -0.954 0.030 -0.010 0.136
N1 C6 #6 C5 8 1 1 0 107.336 -0.954 0.042 -0.029 0.282
C5 C6 #6 H6 1 1 5 0 108.012 -2.537 0.030 -0.043 0.227
H6 C6 #6 C5 5 1 1 0 108.012 -2.537 0.006 -0.003 0.070
N1 C6 #6 H6 8 1 5 0 107.959 -2.338 0.042 -0.089 0.358
H6 C6 #6 N1 5 1 8 0 107.959 -2.338 0.006 -0.001 0.027
C8 C7 #7 C12 1 1 1 0 111.541 1.933 0.031 0.031 0.206
C12 C7 #7 C8 1 1 1 0 111.541 1.933 0.084 0.084 0.206
C8 C7 #7 N1 1 1 8 0 107.607 -0.683 0.031 -0.007 0.136
N1 C7 #7 C8 8 1 1 0 107.607 -0.683 0.043 -0.021 0.282
C8 C7 #7 H7 1 1 5 0 107.874 -2.675 0.031 -0.047 0.227
H7 C7 #7 C8 5 1 1 0 107.874 -2.675 0.007 -0.003 0.070
C12 C7 #7 N1 1 1 8 0 114.049 5.759 0.084 0.166 0.136
N1 C7 #7 C12 8 1 1 0 114.049 5.759 0.043 0.175 0.282
C12 C7 #7 H7 1 1 5 0 108.281 -2.268 0.084 -0.109 0.227
H7 C7 #7 C12 5 1 1 0 108.281 -2.268 0.007 -0.003 0.070
N1 C7 #7 H7 8 1 5 0 107.242 -3.055 0.043 -0.118 0.358
H7 C7 #7 N1 5 1 8 0 107.242 -3.055 0.007 -0.001 0.027
C7 C8 #8 C9 1 1 1 0 111.856 2.248 0.031 0.036 0.206
C9 C8 #8 C7 1 1 1 0 111.856 2.248 0.017 0.020 0.206
C7 C8 #8 H18 1 1 5 0 110.475 -0.074 0.031 -0.001 0.227
H18 C8 #8 C7 5 1 1 0 110.475 -0.074 0.005 0.000 0.070
C7 C8 #8 H28 1 1 5 0 109.915 -0.634 0.031 -0.011 0.227
H28 C8 #8 C7 5 1 1 0 109.915 -0.634 0.004 0.000 0.070
C9 C8 #8 H18 1 1 5 0 108.948 -1.601 0.017 -0.016 0.227
H18 C8 #8 C9 5 1 1 0 108.948 -1.601 0.005 -0.001 0.070
C9 C8 #8 H28 1 1 5 0 108.877 -1.672 0.017 -0.016 0.227
H28 C8 #8 C9 5 1 1 0 108.877 -1.672 0.004 -0.001 0.070
H18 C8 #8 H28 5 1 5 0 106.615 -2.221 0.005 -0.003 0.115
H28 C8 #8 H18 5 1 5 0 106.615 -2.221 0.004 -0.003 0.115
C8 C9 #9 C10 1 1 1 0 111.735 2.127 0.017 0.019 0.206
C10 C9 #9 C8 1 1 1 0 111.735 2.127 0.016 0.017 0.206
C8 C9 #9 H19 1 1 5 0 109.446 -1.103 0.017 -0.011 0.227
H19 C9 #9 C8 5 1 1 0 109.446 -1.103 0.004 -0.001 0.070
C8 C9 #9 H29 1 1 5 0 109.580 -0.969 0.017 -0.010 0.227
H29 C9 #9 C8 5 1 1 0 109.580 -0.969 0.003 -0.001 0.070
C10 C9 #9 H19 1 1 5 0 109.511 -1.038 0.016 -0.009 0.227
H19 C9 #9 C10 5 1 1 0 109.511 -1.038 0.004 -0.001 0.070
C10 C9 #9 H29 1 1 5 0 109.579 -0.970 0.016 -0.009 0.227
H29 C9 #9 C10 5 1 1 0 109.579 -0.970 0.003 -0.001 0.070
H19 C9 #9 H29 5 1 5 0 106.867 -1.969 0.004 -0.002 0.115
H29 C9 #9 H19 5 1 5 0 106.867 -1.969 0.003 -0.002 0.115
C9 C10 #10 C11 1 1 1 0 111.471 1.863 0.016 0.015 0.206
C11 C10 #10 C9 1 1 1 0 111.471 1.863 0.020 0.019 0.206
C9 C10 #10 H110 1 1 5 0 109.742 -0.807 0.016 -0.007 0.227
H110 C10 #10 C9 5 1 1 0 109.742 -0.807 0.004 -0.001 0.070
C9 C10 #10 H210 1 1 5 0 109.384 -1.165 0.016 -0.010 0.227
H210 C10 #10 C9 5 1 1 0 109.384 -1.165 0.003 -0.001 0.070
C11 C10 #10 H110 1 1 5 0 109.997 -0.552 0.020 -0.006 0.227
H110 C10 #10 C11 5 1 1 0 109.997 -0.552 0.004 0.000 0.070
C11 C10 #10 H210 1 1 5 0 109.389 -1.160 0.020 -0.013 0.227
H210 C10 #10 C11 5 1 1 0 109.389 -1.160 0.003 -0.001 0.070
H110 C10 #10 H210 5 1 5 0 106.740 -2.096 0.004 -0.002 0.115
H210 C10 #10 H110 5 1 5 0 106.740 -2.096 0.003 -0.002 0.115
C10 C11 #11 C12 1 1 1 0 112.837 3.229 0.020 0.033 0.206
C12 C11 #11 C10 1 1 1 0 112.837 3.229 0.033 0.056 0.206
C10 C11 #11 H111 1 1 5 0 108.702 -1.847 0.020 -0.021 0.227
H111 C11 #11 C10 5 1 1 0 108.702 -1.847 0.005 -0.002 0.070
C10 C11 #11 H211 1 1 5 0 108.392 -2.157 0.020 -0.024 0.227
H211 C11 #11 C10 5 1 1 0 108.392 -2.157 0.004 -0.002 0.070
C12 C11 #11 H111 1 1 5 0 109.366 -1.183 0.033 -0.023 0.227
H111 C11 #11 C12 5 1 1 0 109.366 -1.183 0.005 -0.001 0.070
C12 C11 #11 H211 1 1 5 0 111.109 0.560 0.033 0.011 0.227
H211 C11 #11 C12 5 1 1 0 111.109 0.560 0.004 0.000 0.070
H111 C11 #11 H211 5 1 5 0 106.194 -2.642 0.005 -0.004 0.115
H211 C11 #11 H111 5 1 5 0 106.194 -2.642 0.004 -0.003 0.115
C7 C12 #12 C11 1 1 1 0 109.392 -0.216 0.084 -0.009 0.206
C11 C12 #12 C7 1 1 1 0 109.392 -0.216 0.033 -0.004 0.206
C7 C12 #12 N2 1 1 8 0 107.608 -0.682 0.084 -0.020 0.136
N2 C12 #12 C7 8 1 1 0 107.608 -0.682 0.031 -0.015 0.282
C7 C12 #12 N3 1 1 8 0 110.879 2.589 0.084 0.075 0.136
N3 C12 #12 C7 8 1 1 0 110.879 2.589 0.032 0.058 0.282
C11 C12 #12 N2 1 1 8 0 112.622 4.332 0.033 0.049 0.136
N2 C12 #12 C11 8 1 1 0 112.622 4.332 0.031 0.096 0.282
C11 C12 #12 N3 1 1 8 0 111.971 3.681 0.033 0.042 0.136
N3 C12 #12 C11 8 1 1 0 111.971 3.681 0.032 0.082 0.282
N2 C12 #12 N3 8 1 8 0 104.213 -6.643 0.031 -0.157 0.300
N3 C12 #12 N2 8 1 8 0 104.213 -6.643 0.032 -0.158 0.300
C6 N1 #13 C7 1 8 1 0 108.978 1.960 0.042 0.065 0.312
C7 N1 #13 C6 1 8 1 0 108.978 1.960 0.043 0.066 0.312
C6 N1 #13 H1 1 8 23 0 105.600 -3.462 0.042 -0.114 0.309
H1 N1 #13 C6 23 8 1 0 105.600 -3.462 0.008 -0.009 0.135
C7 N1 #13 H1 1 8 23 0 104.606 -4.456 0.043 -0.148 0.309
H1 N1 #13 C7 23 8 1 0 104.606 -4.456 0.008 -0.012 0.135
C1 N2 #14 C12 1 8 1 0 98.141 -8.877 0.035 -0.246 0.312
C12 N2 #14 C1 1 8 1 0 98.141 -8.877 0.031 -0.218 0.312
C1 N2 #14 O2 1 8 6 0 107.337 4.508 0.035 0.085 0.212
O2 N2 #14 C1 6 8 1 0 107.337 4.508 0.016 0.063 0.354
C12 N2 #14 O2 1 8 6 0 107.009 4.180 0.031 0.070 0.212
O2 N2 #14 C12 6 8 1 0 107.009 4.180 0.016 0.058 0.354
C12 N3 #15 O1 1 8 6 0 103.757 0.928 0.032 0.016 0.212
O1 N3 #15 C12 6 8 1 0 103.757 0.928 0.033 0.027 0.354
C12 N3 #15 H3 1 8 23 0 106.326 -2.736 0.032 -0.067 0.309
H3 N3 #15 C12 23 8 1 0 106.326 -2.736 0.002 -0.002 0.135
O1 N3 #15 H3 6 8 23 0 99.039 -1.471 0.033 -0.051 0.418
H3 N3 #15 O1 23 8 6 0 99.039 -1.471 0.002 0.000 0.020
C1 O1 #16 N3 1 6 8 0 106.039 0.617 0.027 0.012 0.300
N3 O1 #16 C1 8 6 1 0 106.039 0.617 0.033 0.015 0.300
N2 O2 #17 H2 8 6 21 0 101.253 1.844 0.016 0.022 0.304
H2 O2 #17 N2 21 6 8 0 101.253 1.844 0.004 0.001 0.055
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0744
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C6 N1 C7 H1 #36 1 8 1 23 63.341 0.000 0.000
C6 N1 H1 C7 #7 1 8 23 1 -61.335 0.000 0.000
C7 N1 H1 C6 #6 1 8 23 1 60.849 0.000 0.000
C1 N2 C12 O2 #17 1 8 1 6 -63.212 0.000 0.000
C1 N2 O2 C12 #12 1 8 6 1 67.781 0.000 0.000
C12 N2 O2 C1 #1 1 8 6 1 -67.534 0.000 0.000
C12 N3 O1 H3 #37 1 8 6 23 -68.680 0.000 0.000
C12 N3 H3 O1 #16 1 8 23 6 70.538 0.000 0.000
O1 N3 H3 C12 #12 6 8 23 1 -66.380 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 1 1 1 1 0 55.232 0.546 0.103 0.681 0.332
C1 C2 #2 C3 #3 H13 1 1 1 5 0 -66.533 -0.076 0.639 -0.630 0.264
C1 C2 #2 C3 #3 H23 1 1 1 5 0 176.577 0.000 0.639 -0.630 0.264
C1 C6 #6 C5 #5 C4 1 1 1 1 0 -53.516 0.532 0.103 0.681 0.332
C1 C6 #6 C5 #5 H15 1 1 1 5 0 -174.729 0.001 0.639 -0.630 0.264
C1 C6 #6 C5 #5 H25 1 1 1 5 0 67.824 -0.089 0.639 -0.630 0.264
C1 C6 #6 N1 #13 C7 1 1 8 1 0 43.714 0.044 -0.439 0.786 0.272
C1 C6 #6 N1 #13 H1 1 1 8 23 0 -68.180 -0.003 -0.428 0.323 0.280
C1 N2 #14 C12 #12 C7 1 8 1 1 0 -72.806 0.462 -0.439 0.786 0.272
C1 N2 #14 C12 #12 C11 1 8 1 1 0 166.554 0.069 -0.439 0.786 0.272
C1 N2 #14 C12 #12 N3 1 8 1 8 5 44.976 0.044 0.000 0.000 0.297
C1 N2 #14 O2 #17 H2 1 8 6 21 0 128.391 -0.670 0.261 -0.330 -0.542
C1 O1 #16 N3 #15 C12 1 6 8 1 5 7.564 0.263 0.000 0.000 0.274
C1 O1 #16 N3 #15 H3 1 6 8 23 0 -101.826 -1.091 0.900 -1.100 -0.500
C2 C1 #1 C6 #6 C5 1 1 1 1 0 51.026 0.513 0.103 0.681 0.332
C2 C1 #1 C6 #6 N1 1 1 1 8 0 172.154 0.037 -1.420 -0.092 1.101
C2 C1 #1 C6 #6 H6 1 1 1 5 0 -68.030 -0.091 0.639 -0.630 0.264
C2 C1 #1 N2 #14 C12 1 1 8 1 0 -162.057 0.120 -0.439 0.786 0.272
C2 C1 #1 N2 #14 O2 1 1 8 6 0 -51.312 -0.211 -0.608 0.339 1.496
C2 C1 #1 O1 #16 N3 1 1 6 8 0 144.080 0.131 0.000 0.000 0.200
C2 C3 #3 C4 #4 C5 1 1 1 1 0 -56.761 0.559 0.103 0.681 0.332
C2 C3 #3 C4 #4 H14 1 1 1 5 0 64.748 -0.055 0.639 -0.630 0.264
C2 C3 #3 C4 #4 H24 1 1 1 5 0 -178.137 0.000 0.639 -0.630 0.264
C3 C2 #2 C1 #1 C6 1 1 1 1 0 -51.928 0.520 0.103 0.681 0.332
C3 C2 #2 C1 #1 N2 1 1 1 8 0 -174.371 0.019 -1.420 -0.092 1.101
C3 C2 #2 C1 #1 O1 1 1 1 6 0 66.395 1.007 -0.688 1.757 0.477
C3 C4 #4 C5 #5 C6 1 1 1 1 0 56.398 0.555 0.103 0.681 0.332
C3 C4 #4 C5 #5 H15 1 1 1 5 0 178.132 0.000 0.639 -0.630 0.264
C3 C4 #4 C5 #5 H25 1 1 1 5 0 -65.873 -0.068 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H12 1 1 1 5 0 -66.827 -0.079 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H22 1 1 1 5 0 177.140 0.000 0.639 -0.630 0.264
C4 C5 #5 C6 #6 N1 1 1 1 8 0 -177.880 0.003 -1.420 -0.092 1.101
C4 C5 #5 C6 #6 H6 1 1 1 5 0 65.942 -0.069 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H13 1 1 1 5 0 65.064 -0.059 0.639 -0.630 0.264
C5 C4 #4 C3 #3 H23 1 1 1 5 0 -178.055 0.000 0.639 -0.630 0.264
C5 C6 #6 C1 #1 N2 1 1 1 8 0 175.770 0.011 -1.420 -0.092 1.101
C5 C6 #6 C1 #1 O1 1 1 1 6 0 -69.420 1.103 -0.688 1.757 0.477
C5 C6 #6 N1 #13 C7 1 1 8 1 0 167.264 0.062 -0.439 0.786 0.272
C5 C6 #6 N1 #13 H1 1 1 8 23 0 55.371 -0.113 -0.428 0.323 0.280
C6 C1 #1 C2 #2 H12 1 1 1 5 0 69.619 -0.106 0.639 -0.630 0.264
C6 C1 #1 C2 #2 H22 1 1 1 5 0 -172.007 0.002 0.639 -0.630 0.264
C6 C1 #1 N2 #14 C12 1 1 8 1 0 74.254 0.485 -0.439 0.786 0.272
C6 C1 #1 N2 #14 O2 1 1 8 6 0 -175.001 0.027 -0.608 0.339 1.496
C6 C1 #1 O1 #16 N3 1 1 6 8 0 -95.066 0.126 0.000 0.000 0.200
C6 C5 #5 C4 #4 H14 1 1 1 5 0 -65.142 -0.060 0.639 -0.630 0.264
C6 C5 #5 C4 #4 H24 1 1 1 5 0 177.779 0.000 0.639 -0.630 0.264
C6 N1 #13 C7 #7 C8 1 8 1 1 0 -168.154 0.054 -0.439 0.786 0.272
C6 N1 #13 C7 #7 C12 1 8 1 1 0 -43.860 0.045 -0.439 0.786 0.272
C6 N1 #13 C7 #7 H7 1 8 1 5 0 76.018 -0.025 0.393 -0.385 0.562
C7 C8 #8 C9 #9 C10 1 1 1 1 0 -55.502 0.548 0.103 0.681 0.332
C7 C8 #8 C9 #9 H19 1 1 1 5 0 65.967 -0.069 0.639 -0.630 0.264
C7 C8 #8 C9 #9 H29 1 1 1 5 0 -177.150 0.000 0.639 -0.630 0.264
C7 C12 #12 C11 #11 C10 1 1 1 1 0 53.944 0.535 0.103 0.681 0.332
C7 C12 #12 C11 #11 H111 1 1 1 5 0 -67.173 -0.083 0.639 -0.630 0.264
C7 C12 #12 C11 #11 H211 1 1 1 5 0 175.918 0.001 0.639 -0.630 0.264
C7 C12 #12 N2 #14 O2 1 1 8 6 0 176.183 0.016 -0.608 0.339 1.496
C7 C12 #12 N3 #15 O1 1 1 8 6 0 81.920 0.426 -0.608 0.339 1.496
C7 C12 #12 N3 #15 H3 1 1 8 23 0 -174.178 0.009 -0.428 0.323 0.280
C7 N1 #13 C6 #6 H6 1 8 1 5 0 -76.523 -0.023 0.393 -0.385 0.562
C8 C7 #7 C12 #12 C11 1 1 1 1 0 -52.787 0.526 0.103 0.681 0.332
C8 C7 #7 C12 #12 N2 1 1 1 8 0 -175.440 0.013 -1.420 -0.092 1.101
C8 C7 #7 C12 #12 N3 1 1 1 8 0 71.184 -0.930 -1.420 -0.092 1.101
C8 C7 #7 N1 #13 H1 1 1 8 23 0 -55.604 -0.111 -0.428 0.323 0.280
C8 C9 #9 C10 #10 C11 1 1 1 1 0 55.728 0.550 0.103 0.681 0.332
C8 C9 #9 C10 #10 H110 1 1 1 5 0 -66.385 -0.074 0.639 -0.630 0.264
C8 C9 #9 C10 #10 H210 1 1 1 5 0 176.829 0.000 0.639 -0.630 0.264
C9 C8 #8 C7 #7 C12 1 1 1 1 0 54.239 0.538 0.103 0.681 0.332
C9 C8 #8 C7 #7 N1 1 1 1 8 0 -179.964 0.000 -1.420 -0.092 1.101
C9 C8 #8 C7 #7 H7 1 1 1 5 0 -64.554 -0.053 0.639 -0.630 0.264
C9 C10 #10 C11 #11 C12 1 1 1 1 0 -56.205 0.554 0.103 0.681 0.332
C9 C10 #10 C11 #11 H111 1 1 1 5 0 65.290 -0.062 0.639 -0.630 0.264
C9 C10 #10 C11 #11 H211 1 1 1 5 0 -179.697 0.000 0.639 -0.630 0.264
C10 C9 #9 C8 #8 H18 1 1 1 5 0 66.922 -0.080 0.639 -0.630 0.264
C10 C9 #9 C8 #8 H28 1 1 1 5 0 -177.172 0.000 0.639 -0.630 0.264
C10 C11 #11 C12 #12 N2 1 1 1 8 0 173.555 0.025 -1.420 -0.092 1.101
C10 C11 #11 C12 #12 N3 1 1 1 8 0 -69.384 -0.975 -1.420 -0.092 1.101
C11 C10 #10 C9 #9 H19 1 1 1 5 0 -65.705 -0.067 0.639 -0.630 0.264
C11 C10 #10 C9 #9 H29 1 1 1 5 0 177.375 0.000 0.639 -0.630 0.264
C11 C12 #12 C7 #7 N1 1 1 1 8 0 -174.946 0.016 -1.420 -0.092 1.101
C11 C12 #12 C7 #7 H7 1 1 1 5 0 65.762 -0.067 0.639 -0.630 0.264
C11 C12 #12 N2 #14 O2 1 1 8 6 0 55.543 -0.225 -0.608 0.339 1.496
C11 C12 #12 N3 #15 O1 1 1 8 6 0 -155.595 0.563 -0.608 0.339 1.496
C11 C12 #12 N3 #15 H3 1 1 8 23 0 -51.693 -0.135 -0.428 0.323 0.280
C12 C7 #7 C8 #8 H18 1 1 1 5 0 -67.310 -0.084 0.639 -0.630 0.264
C12 C7 #7 C8 #8 H28 1 1 1 5 0 175.309 0.001 0.639 -0.630 0.264
C12 C7 #7 N1 #13 H1 1 1 8 23 0 68.690 0.003 -0.428 0.323 0.280
C12 C11 #11 C10 #10 H110 1 1 1 5 0 65.760 -0.067 0.639 -0.630 0.264
C12 C11 #11 C10 #10 H210 1 1 1 5 0 -177.303 0.000 0.639 -0.630 0.264
C12 N2 #14 C1 #1 O1 1 8 1 6 5 -40.679 0.070 0.000 0.000 0.297
C12 N2 #14 O2 #17 H2 1 8 6 21 0 -127.095 -0.682 0.261 -0.330 -0.542
N1 C6 #6 C1 #1 N2 8 1 1 8 0 -63.103 1.429 1.055 0.834 0.000
N1 C6 #6 C1 #1 O1 8 1 1 6 0 51.707 0.014 0.000 0.000 0.300
N1 C6 #6 C5 #5 H15 8 1 1 5 0 60.908 -1.496 -0.744 -1.235 0.337
N1 C6 #6 C5 #5 H25 8 1 1 5 0 -56.540 -1.434 -0.744 -1.235 0.337
N1 C7 #7 C8 #8 H18 8 1 1 5 0 58.487 -1.464 -0.744 -1.235 0.337
N1 C7 #7 C8 #8 H28 8 1 1 5 0 -58.894 -1.469 -0.744 -1.235 0.337
N1 C7 #7 C12 #12 N2 8 1 1 8 0 62.402 1.427 1.055 0.834 0.000
N1 C7 #7 C12 #12 N3 8 1 1 8 0 -50.974 1.363 1.055 0.834 0.000
N2 C1 #1 C2 #2 H12 8 1 1 5 0 -52.825 -1.369 -0.744 -1.235 0.337
N2 C1 #1 C2 #2 H22 8 1 1 5 0 65.549 -1.542 -0.744 -1.235 0.337
N2 C1 #1 C6 #6 H6 8 1 1 5 0 56.713 -1.437 -0.744 -1.235 0.337
N2 C1 #1 O1 #16 N3 8 1 6 8 5 21.176 0.263 0.000 -0.200 0.400
N2 C12 #12 C7 #7 H7 8 1 1 5 0 -56.891 -1.439 -0.744 -1.235 0.337
N2 C12 #12 C11 #11 H111 8 1 1 5 0 52.438 -1.362 -0.744 -1.235 0.337
N2 C12 #12 C11 #11 H211 8 1 1 5 0 -64.471 -1.533 -0.744 -1.235 0.337
N2 C12 #12 N3 #15 O1 8 1 8 6 5 -33.586 0.121 0.000 0.000 0.297
N2 C12 #12 N3 #15 H3 8 1 8 23 0 70.316 -0.230 0.000 -0.300 0.500
N3 C12 #12 C7 #7 H7 8 1 1 5 0 -170.267 -0.019 -0.744 -1.235 0.337
N3 C12 #12 C11 #11 H111 8 1 1 5 0 169.499 -0.022 -0.744 -1.235 0.337
N3 C12 #12 C11 #11 H211 8 1 1 5 0 52.591 -1.365 -0.744 -1.235 0.337
N3 C12 #12 N2 #14 O2 8 1 8 6 0 -66.035 -0.238 0.000 -0.300 0.500
O1 C1 #1 C2 #2 H12 6 1 1 5 0 -172.059 0.029 -0.654 1.072 0.279
O1 C1 #1 C2 #2 H22 6 1 1 5 0 -53.685 0.183 -0.654 1.072 0.279
O1 C1 #1 C6 #6 H6 6 1 1 5 0 171.524 0.033 -0.654 1.072 0.279
O1 C1 #1 N2 #14 O2 6 1 8 6 0 70.066 -0.231 0.000 -0.300 0.500
H12 C2 #2 C3 #3 H13 5 1 1 5 0 171.408 -0.014 0.284 -1.386 0.314
H12 C2 #2 C3 #3 H23 5 1 1 5 0 54.518 -0.688 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H13 5 1 1 5 0 55.375 -0.711 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H23 5 1 1 5 0 -61.515 -0.861 0.284 -1.386 0.314
H13 C3 #3 C4 #4 H14 5 1 1 5 0 -173.427 -0.008 0.284 -1.386 0.314
H13 C3 #3 C4 #4 H24 5 1 1 5 0 -56.312 -0.736 0.284 -1.386 0.314
H23 C3 #3 C4 #4 H14 5 1 1 5 0 -56.547 -0.742 0.284 -1.386 0.314
H23 C3 #3 C4 #4 H24 5 1 1 5 0 60.569 -0.839 0.284 -1.386 0.314
H14 C4 #4 C5 #5 H15 5 1 1 5 0 56.592 -0.743 0.284 -1.386 0.314
H14 C4 #4 C5 #5 H25 5 1 1 5 0 172.586 -0.010 0.284 -1.386 0.314
H24 C4 #4 C5 #5 H15 5 1 1 5 0 -60.487 -0.838 0.284 -1.386 0.314
H24 C4 #4 C5 #5 H25 5 1 1 5 0 55.507 -0.715 0.284 -1.386 0.314
H15 C5 #5 C6 #6 H6 5 1 1 5 0 -55.270 -0.708 0.284 -1.386 0.314
H25 C5 #5 C6 #6 H6 5 1 1 5 0 -172.718 -0.010 0.284 -1.386 0.314
H6 C6 #6 N1 #13 H1 5 1 8 23 0 171.583 0.007 -0.152 -0.440 0.357
H7 C7 #7 C8 #8 H18 5 1 1 5 0 173.898 -0.007 0.284 -1.386 0.314
H7 C7 #7 C8 #8 H28 5 1 1 5 0 56.517 -0.741 0.284 -1.386 0.314
H7 C7 #7 N1 #13 H1 5 1 8 23 0 -171.431 0.007 -0.152 -0.440 0.357
H18 C8 #8 C9 #9 H19 5 1 1 5 0 -171.608 -0.013 0.284 -1.386 0.314
H18 C8 #8 C9 #9 H29 5 1 1 5 0 -54.725 -0.694 0.284 -1.386 0.314
H28 C8 #8 C9 #9 H19 5 1 1 5 0 -55.703 -0.720 0.284 -1.386 0.314
H28 C8 #8 C9 #9 H29 5 1 1 5 0 61.180 -0.853 0.284 -1.386 0.314
H19 C9 #9 C10 #10 H110 5 1 1 5 0 172.183 -0.011 0.284 -1.386 0.314
H19 C9 #9 C10 #10 H210 5 1 1 5 0 55.397 -0.712 0.284 -1.386 0.314
H29 C9 #9 C10 #10 H110 5 1 1 5 0 55.263 -0.708 0.284 -1.386 0.314
H29 C9 #9 C10 #10 H210 5 1 1 5 0 -61.523 -0.861 0.284 -1.386 0.314
H110 C10 #10 C11 #11 H111 5 1 1 5 0 -172.746 -0.010 0.284 -1.386 0.314
H110 C10 #10 C11 #11 H211 5 1 1 5 0 -57.732 -0.772 0.284 -1.386 0.314
H210 C10 #10 C11 #11 H111 5 1 1 5 0 -55.809 -0.723 0.284 -1.386 0.314
H210 C10 #10 C11 #11 H211 5 1 1 5 0 59.205 -0.808 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -21.9499
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
147.272 29.789 76.282 -46.493 118.835 -1.351
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.983 0.925 1.745 -0.820 0.000 3.938 0.068
C5 #5 C2 #2 2.966 1.000 1.850 -0.851 0.000 3.938 0.068
C6 #6 C3 #3 2.971 0.976 1.817 -0.841 0.000 3.938 0.068
C7 #7 C1 #1 2.807 1.964 3.174 -1.210 12.947 3.938 0.068
C7 #7 C2 #2 4.299 -0.055 0.022 -0.076 0.000 3.938 0.068
C7 #7 C5 #5 3.760 -0.062 0.122 -0.183 0.000 3.938 0.068
C8 #8 C1 #1 4.178 -0.060 0.032 -0.092 0.000 3.938 0.068
C8 #8 C6 #6 3.765 -0.062 0.120 -0.182 0.000 3.938 0.068
C10 #10 C7 #7 2.973 0.965 1.802 -0.836 0.000 3.938 0.068
C11 #11 C1 #1 3.672 -0.051 0.163 -0.214 0.000 3.938 0.068
C11 #11 C6 #6 4.316 -0.054 0.021 -0.074 0.000 3.938 0.068
C11 #11 C8 #8 2.961 1.019 1.877 -0.858 0.000 3.938 0.068
C12 #12 C2 #2 3.656 -0.048 0.173 -0.220 0.000 3.938 0.068
C12 #12 C5 #5 4.201 -0.059 0.029 -0.089 0.000 3.938 0.068
C12 #12 C6 #6 2.838 1.726 2.852 -1.126 12.572 3.938 0.068
C12 #12 C9 #9 2.998 0.861 1.654 -0.793 0.000 3.938 0.068
N1 #13 C2 #2 3.900 -0.069 0.092 -0.161 0.000 3.984 0.070
N1 #13 C3 #3 4.321 -0.058 0.024 -0.082 0.000 3.984 0.070
N1 #13 C4 #4 3.816 -0.064 0.121 -0.185 0.000 3.984 0.070
N1 #13 C9 #9 3.822 -0.065 0.118 -0.183 0.000 3.984 0.070
N1 #13 C10 #10 4.344 -0.056 0.023 -0.079 0.000 3.984 0.070
N1 #13 C11 #11 3.910 -0.069 0.089 -0.158 0.000 3.984 0.070
N2 #14 C3 #3 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070
N2 #14 C4 #4 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #14 C5 #5 3.863 -0.067 0.103 -0.171 0.000 3.984 0.070
N2 #14 C8 #8 3.856 -0.067 0.106 -0.173 0.000 3.984 0.070
N2 #14 C9 #9 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070
N2 #14 C10 #10 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070
N2 #14 N1 #13 3.015 1.154 2.096 -0.942 46.802 4.028 0.072
N3 #15 C2 #2 3.625 -0.031 0.228 -0.259 0.000 3.984 0.070
N3 #15 C3 #3 4.467 -0.050 0.016 -0.066 0.000 3.984 0.070
N3 #15 C5 #5 4.122 -0.067 0.045 -0.112 0.000 3.984 0.070
N3 #15 C6 #6 3.168 0.461 1.079 -0.618 -15.255 3.984 0.070
N3 #15 C8 #8 3.147 0.514 1.159 -0.645 0.000 3.984 0.070
N3 #15 C9 #9 3.724 -0.053 0.164 -0.217 0.000 3.984 0.070
N3 #15 C10 #10 3.121 0.585 1.265 -0.680 0.000 3.984 0.070
N3 #15 N1 #13 2.975 1.370 2.396 -1.026 54.093 4.028 0.072
O1 #16 C3 #3 3.031 0.371 0.931 -0.560 0.000 3.771 0.068
O1 #16 C4 #4 3.612 -0.063 0.117 -0.180 0.000 3.771 0.068
O1 #16 C5 #5 3.023 0.388 0.958 -0.570 0.000 3.771 0.068
O1 #16 C7 #7 3.076 0.283 0.794 -0.511 -3.873 3.771 0.068
O1 #16 C8 #8 4.045 -0.058 0.027 -0.086 0.000 3.771 0.068
O1 #16 C11 #11 3.699 -0.067 0.087 -0.154 0.000 3.771 0.068
O1 #16 N1 #13 2.847 1.193 2.127 -0.934 13.929 3.827 0.069
O2 #17 C2 #2 2.798 1.213 2.150 -0.937 0.000 3.771 0.068
O2 #17 C3 #3 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068
O2 #17 C6 #6 3.777 -0.068 0.067 -0.134 -5.271 3.771 0.068
O2 #17 C7 #7 3.773 -0.068 0.067 -0.135 -5.276 3.771 0.068
O2 #17 C10 #10 4.280 -0.046 0.013 -0.059 0.000 3.771 0.068
O2 #17 C11 #11 2.829 1.055 1.928 -0.874 0.000 3.771 0.068
O2 #17 N1 #13 4.381 -0.045 0.012 -0.057 20.235 3.827 0.069
O2 #17 N3 #15 2.751 1.805 2.966 -1.161 19.471 3.827 0.069
O2 #17 O1 #16 2.831 0.497 1.169 -0.672 4.668 3.558 0.076
H12 #18 C4 #4 2.811 0.246 0.525 -0.279 0.000 3.599 0.028
H12 #18 C5 #5 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028
H12 #18 C6 #6 2.881 0.165 0.403 -0.238 0.000 3.599 0.028
H12 #18 N2 #14 2.722 0.494 0.876 -0.382 0.000 3.667 0.028
H12 #18 O1 #16 3.389 -0.035 0.028 -0.062 0.000 3.325 0.035
H12 #18 O2 #17 3.049 -0.020 0.105 -0.124 0.000 3.325 0.035
H22 #19 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028
H22 #19 C6 #6 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028
H22 #19 N2 #14 2.830 0.292 0.589 -0.298 0.000 3.667 0.028
H22 #19 N3 #15 3.721 -0.027 0.023 -0.050 0.000 3.667 0.028
H22 #19 O1 #16 2.669 0.198 0.492 -0.294 0.000 3.325 0.035
H22 #19 O2 #17 2.517 0.486 0.915 -0.429 0.000 3.325 0.035
H13 #20 C1 #1 2.846 0.202 0.459 -0.257 0.000 3.599 0.028
H13 #20 C5 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028
H13 #20 C6 #6 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028
H13 #20 O1 #16 2.769 0.095 0.327 -0.232 0.000 3.325 0.035
H13 #20 H12 #18 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H13 #20 H22 #19 2.427 0.087 0.247 -0.160 0.000 2.970 0.022
H23 #21 C1 #1 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H23 #21 C5 #5 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H23 #21 H12 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H23 #21 H22 #19 2.462 0.064 0.210 -0.146 0.000 2.970 0.022
H14 #22 C1 #1 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028
H14 #22 C2 #2 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H14 #22 C6 #6 2.816 0.239 0.515 -0.275 0.000 3.599 0.028
H14 #22 H12 #18 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022
H14 #22 H13 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H14 #22 H23 #21 2.461 0.065 0.211 -0.146 0.000 2.970 0.022
H24 #23 C2 #2 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H24 #23 C6 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H24 #23 H13 #20 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H24 #23 H23 #21 2.485 0.052 0.189 -0.137 0.000 2.970 0.022
H15 #24 C1 #1 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H15 #24 C3 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H15 #24 N1 #13 2.687 0.580 0.994 -0.414 0.000 3.667 0.028
H15 #24 H14 #22 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H15 #24 H24 #23 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
H25 #25 C1 #1 2.888 0.158 0.392 -0.234 0.000 3.599 0.028
H25 #25 C2 #2 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028
H25 #25 C3 #3 2.795 0.269 0.558 -0.289 0.000 3.599 0.028
H25 #25 N1 #13 2.660 0.656 1.098 -0.442 0.000 3.667 0.028
H25 #25 N3 #15 3.881 -0.025 0.013 -0.038 0.000 3.667 0.028
H25 #25 O1 #16 2.775 0.090 0.318 -0.229 0.000 3.325 0.035
H25 #25 H13 #20 2.630 0.002 0.098 -0.095 0.000 2.970 0.022
H25 #25 H14 #22 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H25 #25 H24 #23 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H6 #26 C2 #2 2.860 0.187 0.436 -0.249 0.000 3.599 0.028
H6 #26 C3 #3 3.387 -0.023 0.060 -0.084 0.000 3.599 0.028
H6 #26 C4 #4 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H6 #26 C7 #7 2.788 0.278 0.572 -0.294 0.000 3.599 0.028
H6 #26 C12 #12 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028
H6 #26 N2 #14 2.694 0.561 0.968 -0.407 0.000 3.667 0.028
H6 #26 O1 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H6 #26 H12 #18 2.740 -0.014 0.059 -0.073 0.000 2.970 0.022
H6 #26 H14 #22 2.639 0.001 0.094 -0.093 0.000 2.970 0.022
H6 #26 H15 #24 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H6 #26 H25 #25 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H7 #27 C1 #1 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028
H7 #27 C6 #6 2.774 0.300 0.603 -0.303 0.000 3.599 0.028
H7 #27 C9 #9 2.793 0.272 0.562 -0.291 0.000 3.599 0.028
H7 #27 C10 #10 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028
H7 #27 C11 #11 2.821 0.234 0.506 -0.273 0.000 3.599 0.028
H7 #27 N2 #14 2.677 0.607 1.032 -0.425 0.000 3.667 0.028
H7 #27 N3 #15 3.455 -0.023 0.059 -0.082 0.000 3.667 0.028
H7 #27 H6 #26 2.684 -0.007 0.076 -0.084 0.000 2.970 0.022
H18 #28 C10 #10 2.813 0.244 0.521 -0.278 0.000 3.599 0.028
H18 #28 C11 #11 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028
H18 #28 C12 #12 2.892 0.154 0.386 -0.232 0.000 3.599 0.028
H18 #28 N1 #13 2.682 0.593 1.012 -0.419 0.000 3.667 0.028
H18 #28 N3 #15 2.896 0.205 0.462 -0.257 0.000 3.667 0.028
H18 #28 H7 #27 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022
H28 #29 C10 #10 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028
H28 #29 C12 #12 3.541 -0.028 0.034 -0.062 0.000 3.599 0.028
H28 #29 N1 #13 2.677 0.608 1.032 -0.425 0.000 3.667 0.028
H28 #29 H7 #27 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H19 #30 C7 #7 2.824 0.229 0.500 -0.271 0.000 3.599 0.028
H19 #30 C11 #11 2.807 0.251 0.533 -0.281 0.000 3.599 0.028
H19 #30 C12 #12 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028
H19 #30 H7 #27 2.632 0.002 0.096 -0.095 0.000 2.970 0.022
H19 #30 H18 #28 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022
H19 #30 H28 #29 2.445 0.074 0.227 -0.153 0.000 2.970 0.022
H29 #31 C7 #7 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028
H29 #31 C11 #11 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028
H29 #31 H18 #28 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H29 #31 H28 #29 2.482 0.053 0.191 -0.138 0.000 2.970 0.022
H110 #32 C7 #7 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028
H110 #32 C8 #8 2.819 0.236 0.509 -0.274 0.000 3.599 0.028
H110 #32 C12 #12 2.852 0.196 0.450 -0.254 0.000 3.599 0.028
H110 #32 N3 #15 2.855 0.255 0.536 -0.281 0.000 3.667 0.028
H110 #32 H18 #28 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022
H110 #32 H19 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H110 #32 H29 #31 2.456 0.068 0.216 -0.148 0.000 2.970 0.022
H210 #33 C8 #8 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H210 #33 C12 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028
H210 #33 H19 #30 2.450 0.071 0.222 -0.151 0.000 2.970 0.022
H210 #33 H29 #31 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H111 #34 C7 #7 2.837 0.213 0.476 -0.263 0.000 3.599 0.028
H111 #34 C8 #8 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028
H111 #34 C9 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H111 #34 N2 #14 2.711 0.521 0.913 -0.392 0.000 3.667 0.028
H111 #34 N3 #15 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028
H111 #34 O2 #17 3.101 -0.026 0.085 -0.111 0.000 3.325 0.035
H111 #34 H7 #27 2.656 -0.003 0.086 -0.089 0.000 2.970 0.022
H111 #34 H19 #30 2.631 0.002 0.097 -0.095 0.000 2.970 0.022
H111 #34 H110 #32 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H111 #34 H210 #33 2.445 0.075 0.227 -0.153 0.000 2.970 0.022
H211 #35 C7 #7 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028
H211 #35 C9 #9 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028
H211 #35 N2 #14 2.828 0.294 0.593 -0.299 0.000 3.667 0.028
H211 #35 N3 #15 2.727 0.483 0.860 -0.377 0.000 3.667 0.028
H211 #35 O2 #17 2.543 0.421 0.823 -0.401 0.000 3.325 0.035
H211 #35 H110 #32 2.461 0.064 0.211 -0.146 0.000 2.970 0.022
H211 #35 H210 #33 2.462 0.064 0.211 -0.146 0.000 2.970 0.022
H1 #36 C1 #1 2.777 0.056 0.249 -0.194 17.442 3.276 0.033
H1 #36 C5 #5 2.539 0.326 0.671 -0.345 0.000 3.276 0.033
H1 #36 C8 #8 2.532 0.339 0.690 -0.351 0.000 3.276 0.033
H1 #36 C12 #12 2.796 0.045 0.230 -0.185 17.010 3.276 0.033
H1 #36 N3 #15 2.658 -0.017 0.017 -0.034 -32.225 2.657 0.017
H1 #36 O1 #16 2.527 -0.018 0.014 -0.032 -8.349 2.469 0.019
H1 #36 H15 #24 2.898 -0.020 0.013 -0.033 0.000 2.792 0.021
H1 #36 H25 #25 2.307 0.068 0.214 -0.146 0.000 2.792 0.021
H1 #36 H6 #26 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021
H1 #36 H7 #27 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021
H1 #36 H18 #28 2.319 0.060 0.201 -0.141 0.000 2.792 0.021
H1 #36 H28 #29 2.872 -0.020 0.015 -0.035 0.000 2.792 0.021
H3 #37 C1 #1 2.773 0.058 0.254 -0.195 17.468 3.276 0.033
H3 #37 C7 #7 3.397 -0.031 0.021 -0.052 7.024 3.276 0.033
H3 #37 C10 #10 3.350 -0.032 0.025 -0.057 0.000 3.276 0.033
H3 #37 C11 #11 2.602 0.221 0.516 -0.294 0.000 3.276 0.033
H3 #37 N2 #14 2.575 -0.016 0.025 -0.041 -21.863 2.657 0.017
H3 #37 O2 #17 2.395 -0.018 0.028 -0.046 -14.667 2.469 0.019
H3 #37 H211 #35 2.387 0.027 0.144 -0.117 0.000 2.792 0.021
H2 #38 C1 #1 3.004 -0.018 0.098 -0.116 17.941 3.276 0.033
H2 #38 C2 #2 3.205 -0.033 0.044 -0.076 0.000 3.276 0.033
H2 #38 C11 #11 3.197 -0.032 0.045 -0.077 0.000 3.276 0.033
H2 #38 C12 #12 2.988 -0.016 0.104 -0.120 17.706 3.276 0.033
H2 #38 H22 #19 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021
H2 #38 H211 #35 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10 981051410
New Structure Name/Conformational Index: DIKYUR
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR
C1 #5 CR4R C2 #6 C=OR C3 #7 CR4R C4 #8 C=C
C5 #9 C=C C6 #10 CR C7 #11 CR4R C8 #12 C=OR
H3 #13 HC H5 #14 HC H61 #15 HC H62 #16 HC
H7 #17 HC H8 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7
C1 #5 20 C2 #6 3 C3 #7 20 C4 #8 2
C5 #9 2 C6 #10 1 C7 #11 20 C8 #12 3
H3 #13 5 H5 #14 5 H61 #15 5 H62 #16 5
H7 #17 5 H8 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
H3 #13 0.000 H5 #14 0.000 H61 #15 0.000 H62 #16 0.000
H7 #17 0.000 H8 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 O2 #4 -0.570
C1 #5 0.633 C2 #6 0.464 C3 #7 0.169 C4 #8 -0.102
C5 #9 -0.288 C6 #10 0.138 C7 #11 0.000 C8 #12 0.496
H3 #13 0.000 H5 #14 0.150 H61 #15 0.000 H62 #16 0.000
H7 #17 0.000 H8 #18 0.060
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 37.45469
Bond Stretching 2.95791
Angle Bending 11.60686
Out-of-Plane Bending 0.01463
Stretch-Bend -2.89908
Bond Torsion
Rotatable Bonds -0.74526
Ring Bonds 2.90468
Total Torsion 2.15942
Nonbonded
vdW Repulsion 20.13334
vdW Attraction -15.39552
Net vdW 4.73782
Electrostatic 18.87713
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #5 12 20 0 1.797 1.751 0.046 0.395 2.859
CL2 #2 C1 #5 12 20 0 1.811 1.751 0.060 0.653 2.859
O1 #3 C2 #6 7 3 0 1.215 1.222 -0.007 0.047 12.950
O2 #4 C8 #12 7 3 0 1.224 1.222 0.002 0.003 12.950
C1 #5 C2 #6 20 3 0 1.574 1.530 0.044 0.428 3.298
C1 #5 C7 #11 20 20 0 1.573 1.526 0.047 0.532 3.663
C2 #6 C3 #7 3 20 0 1.546 1.530 0.016 0.057 3.298
C3 #7 C4 #8 20 2 0 1.470 1.465 0.005 0.007 4.593
C3 #7 C7 #11 20 20 0 1.560 1.526 0.034 0.281 3.663
C3 #7 H3 #13 20 5 0 1.093 1.093 0.000 0.000 4.852
C4 #8 C5 #9 2 2 0 1.337 1.333 0.004 0.013 9.505
C4 #8 C8 #12 2 3 1 1.470 1.468 0.002 0.001 4.565
C5 #9 C6 #10 2 1 0 1.499 1.482 0.017 0.096 4.539
C5 #9 H5 #14 2 5 0 1.084 1.083 0.001 0.000 5.170
C6 #10 C7 #11 1 20 0 1.541 1.504 0.037 0.432 4.650
C6 #10 H61 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766
C6 #10 H62 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C7 #11 H7 #17 20 5 0 1.098 1.093 0.005 0.010 4.852
C8 #12 H8 #18 3 5 0 1.103 1.101 0.002 0.001 4.650
TOTAL BOND STRAIN ENERGY = 2.9579
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 C1 #5 CL2 12 20 12 0 110.904 117.603 -6.699 1.050 1.020
CL1 C1 #5 C2 12 20 3 0 113.382 114.891 -1.509 0.049 0.969
CL1 C1 #5 C7 12 20 20 0 117.708 118.108 -0.400 0.003 0.866
CL2 C1 #5 C2 12 20 3 0 111.264 114.891 -3.627 0.287 0.969
CL2 C1 #5 C7 12 20 20 0 115.031 118.108 -3.077 0.184 0.866
C2 C1 #5 C7 3 20 20 4 86.361 88.961 -2.600 0.230 1.524
O1 C2 #6 C1 7 3 20 0 135.004 129.492 5.512 0.457 0.713
O1 C2 #6 C3 7 3 20 0 133.507 129.492 4.015 0.245 0.713
C1 C2 #6 C3 20 3 20 4 91.488 94.800 -3.312 0.368 1.495
C2 C3 #7 C4 3 20 2 0 113.231 111.060 2.171 0.100 0.982
C2 C3 #7 C7 3 20 20 4 87.822 88.961 -1.139 0.044 1.524
C2 C3 #7 H3 3 20 5 0 114.332 112.989 1.343 0.024 0.624
C4 C3 #7 C7 2 20 20 0 106.476 114.138 -7.662 1.262 0.931
C4 C3 #7 H3 2 20 5 0 116.030 113.035 2.995 0.115 0.596
C7 C3 #7 H3 20 20 5 0 115.481 113.940 1.541 0.029 0.564
C3 C4 #8 C5 20 2 2 0 111.090 117.784 -6.694 0.957 0.931
C3 C4 #8 C8 20 2 3 1 123.696 119.265 4.431 0.363 0.870
C5 C4 #8 C8 2 2 3 1 125.208 111.297 13.911 2.088 0.545
C4 C5 #9 C6 2 2 1 0 113.067 122.141 -9.074 1.290 0.672
C4 C5 #9 H5 2 2 5 0 124.791 121.004 3.787 0.164 0.535
C6 C5 #9 H5 1 2 5 0 122.133 120.108 2.025 0.040 0.446
C5 C6 #10 C7 2 1 20 0 104.650 107.448 -2.798 0.184 1.053
C5 C6 #10 H61 2 1 5 0 110.667 110.292 0.375 0.002 0.632
C5 C6 #10 H62 2 1 5 0 109.588 110.292 -0.704 0.007 0.632
C7 C6 #10 H61 20 1 5 0 113.210 111.000 2.210 0.074 0.706
C7 C6 #10 H62 20 1 5 0 110.394 111.000 -0.606 0.006 0.706
H61 C6 #10 H62 5 1 5 0 108.280 108.836 -0.556 0.004 0.516
C1 C7 #11 C3 20 20 20 4 91.014 90.294 0.720 0.013 1.149
C1 C7 #11 C6 20 20 1 0 122.483 113.313 9.170 0.866 0.502
C1 C7 #11 H7 20 20 5 0 113.259 113.940 -0.681 0.006 0.564
C3 C7 #11 C6 20 20 1 0 104.602 113.313 -8.711 0.886 0.502
C3 C7 #11 H7 20 20 5 0 113.703 113.940 -0.237 0.001 0.564
C6 C7 #11 H7 1 20 5 0 109.914 114.057 -4.143 0.161 0.417
O2 C8 #12 C4 7 3 2 1 121.505 122.623 -1.118 0.026 0.936
O2 C8 #12 H8 7 3 5 0 122.424 123.439 -1.015 0.015 0.670
C4 C8 #12 H8 2 3 5 1 116.056 115.350 0.706 0.010 0.901
TOTAL ANGLE STRAIN ENERGY = 11.6069
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 C1 #5 CL2 12 20 12 0 110.904 -6.699 0.046 -0.386 0.500
CL2 C1 #5 CL1 12 20 12 0 110.904 -6.699 0.060 -0.503 0.500
CL1 C1 #5 C2 12 20 3 0 113.382 -1.509 0.046 -0.087 0.500
C2 C1 #5 CL1 3 20 12 0 113.382 -1.509 0.044 -0.050 0.300
CL1 C1 #5 C7 12 20 20 0 117.708 -0.400 0.046 -0.014 0.310
CL2 C1 #5 C2 12 20 3 0 111.264 -3.627 0.060 -0.272 0.500
C2 C1 #5 CL2 3 20 12 0 111.264 -3.627 0.044 -0.121 0.300
CL2 C1 #5 C7 12 20 20 0 115.031 -3.077 0.060 -0.143 0.310
C2 C1 #5 C7 3 20 20 4 86.361 -2.600 0.044 -0.176 0.607
C7 C1 #5 C2 20 20 3 4 86.361 -2.600 0.047 -0.134 0.437
O1 C2 #6 C1 7 3 20 0 135.004 5.512 -0.007 -0.085 0.865
C1 C2 #6 O1 20 3 7 0 135.004 5.512 0.044 -0.111 -0.181
O1 C2 #6 C3 7 3 20 0 133.507 4.015 -0.007 -0.062 0.865
C3 C2 #6 O1 20 3 7 0 133.507 4.015 0.016 -0.029 -0.181
C1 C2 #6 C3 20 3 20 4 91.488 -3.312 0.044 -0.198 0.536
C3 C2 #6 C1 20 3 20 4 91.488 -3.312 0.016 -0.070 0.536
C2 C3 #7 C4 3 20 2 0 113.231 2.171 0.016 0.026 0.300
C4 C3 #7 C2 2 20 3 0 113.231 2.171 0.005 0.007 0.300
C2 C3 #7 C7 3 20 20 4 87.822 -1.139 0.016 -0.027 0.607
C7 C3 #7 C2 20 20 3 4 87.822 -1.139 0.034 -0.042 0.437
C2 C3 #7 H3 3 20 5 0 114.332 1.343 0.016 -0.003 -0.049
H3 C3 #7 C2 5 20 3 0 114.332 1.343 0.000 0.000 0.171
C4 C3 #7 C7 2 20 20 0 106.476 -7.662 0.005 -0.026 0.300
C7 C3 #7 C4 20 20 2 0 106.476 -7.662 0.034 -0.195 0.300
C4 C3 #7 H3 2 20 5 0 116.030 2.995 0.005 0.010 0.300
H3 C3 #7 C4 5 20 2 0 116.030 2.995 0.000 0.000 0.100
C7 C3 #7 H3 20 20 5 0 115.481 1.541 0.034 0.010 0.079
H3 C3 #7 C7 5 20 20 0 115.481 1.541 0.000 0.000 0.101
C3 C4 #8 C5 20 2 2 0 111.090 -6.694 0.005 -0.023 0.300
C5 C4 #8 C3 2 2 20 0 111.090 -6.694 0.004 -0.022 0.300
C3 C4 #8 C8 20 2 3 1 123.696 4.431 0.005 0.015 0.300
C8 C4 #8 C3 3 2 20 1 123.696 4.431 0.002 0.007 0.300
C5 C4 #8 C8 2 2 3 2 125.208 13.911 0.004 0.023 0.155
C8 C4 #8 C5 3 2 2 2 125.208 13.911 0.002 0.008 0.112
C4 C5 #9 C6 2 2 1 0 113.067 -9.074 0.004 -0.020 0.207
C6 C5 #9 C4 1 2 2 0 113.067 -9.074 0.017 -0.081 0.203
C4 C5 #9 H5 2 2 5 0 124.791 3.787 0.004 0.008 0.207
H5 C5 #9 C4 5 2 2 0 124.791 3.787 0.001 0.001 0.157
C6 C5 #9 H5 1 2 5 0 122.133 2.025 0.017 0.019 0.215
H5 C5 #9 C6 5 2 1 0 122.133 2.025 0.001 0.000 0.128
C5 C6 #10 C7 2 1 20 0 104.650 -2.798 0.017 -0.037 0.300
C7 C6 #10 C5 20 1 2 0 104.650 -2.798 0.037 -0.079 0.300
C5 C6 #10 H61 2 1 5 0 110.667 0.375 0.017 0.004 0.234
H61 C6 #10 C5 5 1 2 0 110.667 0.375 -0.001 0.000 0.088
C5 C6 #10 H62 2 1 5 0 109.588 -0.704 0.017 -0.007 0.234
H62 C6 #10 C5 5 1 2 0 109.588 -0.704 0.002 0.000 0.088
C7 C6 #10 H61 20 1 5 0 113.210 2.210 0.037 0.068 0.327
H61 C6 #10 C7 5 1 20 0 113.210 2.210 -0.001 0.000 0.069
C7 C6 #10 H62 20 1 5 0 110.394 -0.606 0.037 -0.019 0.327
H62 C6 #10 C7 5 1 20 0 110.394 -0.606 0.002 0.000 0.069
H61 C6 #10 H62 5 1 5 0 108.280 -0.556 -0.001 0.000 0.115
H62 C6 #10 H61 5 1 5 0 108.280 -0.556 0.002 0.000 0.115
C1 C7 #11 C3 20 20 20 4 91.014 0.720 0.047 0.024 0.283
C3 C7 #11 C1 20 20 20 4 91.014 0.720 0.034 0.017 0.283
C1 C7 #11 C6 20 20 1 0 122.483 9.170 0.047 0.004 0.004
C6 C7 #11 C1 1 20 20 0 122.483 9.170 0.037 0.154 0.179
C1 C7 #11 H7 20 20 5 0 113.259 -0.681 0.047 -0.006 0.079
H7 C7 #11 C1 5 20 20 0 113.259 -0.681 0.005 -0.001 0.101
C3 C7 #11 C6 20 20 1 0 104.602 -8.711 0.034 -0.003 0.004
C6 C7 #11 C3 1 20 20 0 104.602 -8.711 0.037 -0.146 0.179
C3 C7 #11 H7 20 20 5 0 113.703 -0.237 0.034 -0.002 0.079
H7 C7 #11 C3 5 20 20 0 113.703 -0.237 0.005 0.000 0.101
C6 C7 #11 H7 1 20 5 0 109.914 -4.143 0.037 -0.112 0.290
H7 C7 #11 C6 5 20 1 0 109.914 -4.143 0.005 -0.006 0.098
O2 C8 #12 C4 7 3 2 1 121.505 -1.118 0.002 -0.004 0.794
C4 C8 #12 O2 2 3 7 1 121.505 -1.118 0.002 -0.001 0.214
O2 C8 #12 H8 7 3 5 0 122.424 -1.015 0.002 -0.004 0.805
H8 C8 #12 O2 5 3 7 0 122.424 -1.015 0.002 0.000 0.032
C4 C8 #12 H8 2 3 5 1 116.056 0.706 0.002 0.001 0.407
H8 C8 #12 C4 5 3 2 1 116.056 0.706 0.002 0.000 0.159
TOTAL STRETCH-BEND STRAIN ENERGY = -2.8991
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C1 C3 #7 7 3 20 20 0.443 0.001 0.151
O1 C2 C3 C1 #5 7 3 20 20 -0.432 0.001 0.151
C1 C2 C3 O1 #3 20 3 20 7 0.314 0.000 0.151
C3 C4 C5 C8 #12 20 2 2 3 -0.672 0.000 0.026
C3 C4 C8 C5 #9 20 2 3 2 0.753 0.000 0.026
C5 C4 C8 C3 #7 2 2 3 20 -0.767 0.000 0.026
C4 C5 C6 H5 #14 2 2 1 5 -0.906 0.000 0.013
C4 C5 H5 C6 #10 2 2 5 1 1.015 0.000 0.013
C6 C5 H5 C4 #8 1 2 5 2 -0.984 0.000 0.013
O2 C8 C4 H8 #18 7 3 2 5 -1.251 0.004 0.113
O2 C8 H8 C4 #8 7 3 5 2 1.263 0.004 0.113
C4 C8 H8 O2 #4 2 3 5 7 -1.187 0.003 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0146
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #5 C2 #6 O1 12 20 3 7 0 -47.165 0.259 0.000 0.400 0.400
CL1 C1 #5 C2 #6 C3 12 20 3 20 0 132.391 -0.270 0.000 0.000 -0.300
CL1 C1 #5 C7 #11 C3 12 20 20 20 0 -128.139 0.314 0.077 0.202 0.183
CL1 C1 #5 C7 #11 C6 12 20 20 1 0 -20.069 0.150 0.000 0.000 0.200
CL1 C1 #5 C7 #11 H7 12 20 20 5 0 115.423 0.193 -0.072 -0.269 0.439
CL2 C1 #5 C2 #6 O1 12 20 3 7 0 78.665 0.473 0.000 0.400 0.400
CL2 C1 #5 C2 #6 C3 12 20 3 20 0 -101.779 -0.237 0.000 0.000 -0.300
CL2 C1 #5 C7 #11 C3 12 20 20 20 0 98.228 0.361 0.077 0.202 0.183
CL2 C1 #5 C7 #11 C6 12 20 20 1 0 -153.702 0.081 0.000 0.000 0.200
CL2 C1 #5 C7 #11 H7 12 20 20 5 0 -18.210 0.250 -0.072 -0.269 0.439
O1 C2 #6 C1 #5 C7 7 3 20 20 0 -165.857 0.000 0.000 0.000 0.000
O1 C2 #6 C3 #7 C4 7 3 20 2 0 58.757 0.293 0.000 0.400 0.400
O1 C2 #6 C3 #7 C7 7 3 20 20 0 165.767 0.000 0.000 0.000 0.000
O1 C2 #6 C3 #7 H3 7 3 20 5 0 -77.149 -0.025 0.000 0.000 -0.131
O2 C8 #12 C4 #8 C3 7 3 2 20 1 -6.886 0.036 0.000 2.500 0.000
O2 C8 #12 C4 #8 C5 7 3 2 2 1 172.192 0.038 0.362 1.978 0.000
C1 C2 #6 C3 #7 C4 20 3 20 2 0 -120.811 -0.300 0.000 0.000 -0.300
C1 C2 #6 C3 #7 C7 20 3 20 20 4 -13.801 -0.263 0.000 0.000 -0.300
C1 C2 #6 C3 #7 H3 20 3 20 5 0 103.283 0.070 0.000 0.000 0.085
C1 C7 #11 C3 #7 C2 20 20 20 3 4 13.810 0.000 0.000 0.000 0.000
C1 C7 #11 C3 #7 C4 20 20 20 2 0 127.411 0.193 0.000 0.000 0.200
C1 C7 #11 C3 #7 H3 20 20 20 5 0 -102.206 0.223 -0.057 0.000 0.307
C1 C7 #11 C6 #10 C5 20 20 1 2 0 -103.682 0.290 0.000 0.000 0.350
C1 C7 #11 C6 #10 H61 20 20 1 5 0 16.916 0.295 0.000 0.000 0.361
C1 C7 #11 C6 #10 H62 20 20 1 5 0 138.485 0.283 0.000 0.000 0.361
C2 C1 #5 C7 #11 C3 3 20 20 20 4 -13.571 0.000 0.000 0.000 0.000
C2 C1 #5 C7 #11 C6 3 20 20 1 0 94.499 0.123 0.000 0.000 0.200
C2 C1 #5 C7 #11 H7 3 20 20 5 0 -130.009 0.077 0.000 0.000 0.083
C2 C3 #7 C4 #8 C5 3 20 2 2 0 92.124 0.000 0.000 0.000 0.000
C2 C3 #7 C4 #8 C8 3 20 2 3 2 -88.684 0.000 0.000 0.000 0.000
C2 C3 #7 C7 #11 C6 3 20 20 1 0 -110.223 0.187 0.000 0.000 0.200
C2 C3 #7 C7 #11 H7 3 20 20 5 0 129.857 0.078 0.000 0.000 0.083
C3 C2 #6 C1 #5 C7 20 3 20 20 4 13.700 -0.263 0.000 0.000 -0.300
C3 C4 #8 C5 #9 C6 20 2 2 1 5 0.810 0.002 0.000 12.000 0.000
C3 C4 #8 C5 #9 H5 20 2 2 5 0 179.707 0.000 0.000 12.000 0.000
C3 C4 #8 C8 #12 H8 20 2 3 5 1 174.506 0.023 0.000 2.500 0.000
C3 C7 #11 C6 #10 C5 20 20 1 2 5 -2.873 0.348 0.000 0.000 0.350
C3 C7 #11 C6 #10 H61 20 20 1 5 0 117.725 0.360 0.000 0.000 0.361
C3 C7 #11 C6 #10 H62 20 20 1 5 0 -120.705 0.361 0.000 0.000 0.361
C4 C3 #7 C7 #11 C6 2 20 20 1 5 3.378 0.234 0.000 0.000 0.236
C4 C3 #7 C7 #11 H7 2 20 20 5 0 -116.542 0.198 0.000 0.000 0.200
C4 C5 #9 C6 #10 C7 2 2 1 20 5 1.430 -0.649 0.000 0.000 -0.650
C4 C5 #9 C6 #10 H61 2 2 1 5 0 -120.843 -0.715 0.501 -0.410 -0.535
C4 C5 #9 C6 #10 H62 2 2 1 5 0 119.812 -0.718 0.501 -0.410 -0.535
C5 C4 #8 C3 #7 C7 2 2 20 20 0 -2.685 0.000 0.000 0.000 0.000
C5 C4 #8 C3 #7 H3 2 2 20 5 0 -132.754 0.000 0.000 0.000 0.000
C5 C4 #8 C8 #12 H8 2 2 3 5 1 -6.416 -0.842 -0.295 2.024 -0.590
C5 C6 #10 C7 #11 H7 2 1 20 5 0 119.553 0.350 0.000 0.000 0.350
C6 C5 #9 C4 #8 C8 1 2 2 3 0 -178.368 0.010 0.000 12.000 0.000
C6 C7 #11 C3 #7 H3 1 20 20 5 0 133.760 0.356 0.067 0.081 0.347
C7 C3 #7 C4 #8 C8 20 20 2 3 2 176.508 0.000 0.000 0.000 0.000
C7 C6 #10 C5 #9 H5 20 1 2 5 0 -177.500 0.000 0.000 0.000 0.000
C8 C4 #8 C3 #7 H3 3 2 20 5 2 46.439 0.000 0.000 0.000 0.000
C8 C4 #8 C5 #9 H5 3 2 2 5 0 0.529 0.001 0.000 12.000 0.000
H3 C3 #7 C7 #11 H7 5 20 20 5 0 13.841 0.371 0.000 0.000 0.424
H5 C5 #9 C6 #10 H61 5 2 1 5 0 60.226 -0.563 -0.523 -0.228 0.208
H5 C5 #9 C6 #10 H62 5 2 1 5 0 -59.118 -0.564 -0.523 -0.228 0.208
H61 C6 #10 C7 #11 H7 5 1 20 5 0 -119.849 0.344 0.000 0.000 0.344
H62 C6 #10 C7 #11 H7 5 1 20 5 0 1.721 0.343 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 2.1594
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
22.870 4.738 20.133 -15.396 18.877 -0.745
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 CL1 #1 3.381 0.037 0.630 -0.593 11.998 3.845 0.128
O1 #3 CL2 #2 3.545 -0.080 0.356 -0.436 11.452 3.845 0.128
O2 #4 O1 #3 3.705 -0.068 0.036 -0.104 28.730 3.493 0.076
C2 #6 O2 #4 3.656 -0.063 0.099 -0.162 -23.699 3.776 0.066
C3 #7 CL1 #1 3.737 -0.098 0.338 -0.436 -3.224 4.017 0.136
C3 #7 CL2 #2 3.385 0.271 1.098 -0.828 -3.553 4.017 0.136
C3 #7 O2 #4 2.933 0.563 1.213 -0.651 -8.042 3.747 0.067
C4 #8 CL1 #1 4.424 -0.119 0.058 -0.177 2.187 4.142 0.136
C4 #8 CL2 #2 4.773 -0.086 0.021 -0.107 2.029 4.142 0.136
C4 #8 O1 #3 3.184 0.270 0.736 -0.467 4.460 3.916 0.061
C4 #8 C1 #5 3.342 0.248 0.731 -0.482 -4.722 4.075 0.067
C5 #9 CL1 #1 4.211 -0.134 0.110 -0.245 6.513 4.142 0.136
C5 #9 O1 #3 3.992 -0.060 0.047 -0.107 13.495 3.916 0.061
C5 #9 O2 #4 3.583 -0.032 0.185 -0.217 11.261 3.916 0.061
C5 #9 C1 #5 3.525 0.055 0.397 -0.342 -12.710 4.075 0.067
C5 #9 C2 #6 3.203 0.573 1.231 -0.658 -10.237 4.095 0.067
C6 #10 CL1 #1 3.288 0.529 1.528 -0.999 -2.991 4.017 0.136
C6 #10 CL2 #2 4.270 -0.120 0.062 -0.182 -2.310 4.017 0.136
C6 #10 O1 #3 4.162 -0.050 0.017 -0.067 -6.210 3.747 0.067
C6 #10 C2 #6 3.126 0.505 1.134 -0.629 5.028 3.961 0.068
C7 #11 O1 #3 3.356 -0.011 0.262 -0.273 0.000 3.747 0.067
C8 #12 O1 #3 3.683 -0.064 0.090 -0.154 -25.126 3.776 0.066
C8 #12 C2 #6 3.437 0.063 0.417 -0.354 16.424 3.984 0.068
C8 #12 C6 #10 3.787 -0.062 0.120 -0.182 4.445 3.961 0.068
C8 #12 C7 #11 3.850 -0.066 0.097 -0.163 0.000 3.961 0.068
H3 #13 CL2 #2 3.496 -0.043 0.112 -0.156 0.000 3.713 0.053
H3 #13 O1 #3 3.066 -0.028 0.085 -0.112 0.000 3.280 0.036
H3 #13 O2 #4 2.859 0.020 0.197 -0.177 0.000 3.280 0.036
H3 #13 C1 #5 2.888 0.158 0.393 -0.234 0.000 3.599 0.028
H3 #13 C5 #9 3.177 0.057 0.213 -0.156 0.000 3.793 0.025
H3 #13 C6 #10 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H3 #13 C8 #12 2.907 0.163 0.396 -0.233 0.000 3.633 0.027
H5 #14 C3 #7 3.359 -0.021 0.067 -0.088 1.852 3.599 0.028
H5 #14 C7 #11 3.447 -0.026 0.049 -0.074 0.000 3.599 0.028
H5 #14 C8 #12 2.820 0.264 0.548 -0.283 6.450 3.633 0.027
H61 #15 CL1 #1 2.756 0.936 1.659 -0.723 0.000 3.713 0.053
H61 #15 C1 #5 2.855 0.192 0.444 -0.252 0.000 3.599 0.028
H61 #15 C2 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027
H61 #15 C3 #7 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028
H61 #15 C4 #8 3.106 0.095 0.274 -0.180 0.000 3.793 0.025
H61 #15 H5 #14 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022
H62 #16 CL1 #1 4.102 -0.040 0.014 -0.055 0.000 3.713 0.053
H62 #16 C1 #5 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028
H62 #16 C3 #7 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028
H62 #16 C4 #8 3.091 0.104 0.290 -0.186 0.000 3.793 0.025
H62 #16 H5 #14 2.627 0.003 0.099 -0.096 0.000 2.970 0.022
H7 #17 CL1 #1 3.606 -0.051 0.076 -0.127 0.000 3.713 0.053
H7 #17 CL2 #2 2.873 0.531 1.085 -0.554 0.000 3.713 0.053
H7 #17 C2 #6 3.027 0.073 0.253 -0.180 0.000 3.633 0.027
H7 #17 C4 #8 3.180 0.056 0.211 -0.155 0.000 3.793 0.025
H7 #17 C5 #9 3.149 0.071 0.236 -0.165 0.000 3.793 0.025
H7 #17 H3 #13 2.483 0.052 0.190 -0.138 0.000 2.970 0.022
H7 #17 H61 #15 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022
H7 #17 H62 #16 2.297 0.219 0.447 -0.228 0.000 2.970 0.022
H8 #18 C3 #7 3.544 -0.028 0.034 -0.062 0.703 3.599 0.028
H8 #18 C5 #9 2.730 0.637 1.049 -0.412 -1.549 3.793 0.025
H8 #18 H5 #14 2.612 0.006 0.106 -0.099 1.123 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ 981051410
New Structure Name/Conformational Index: DILCOQ
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CE4R
C4 #5 CR4R O4 #6 OC=O C5 #7 COO O5 #8 O=CO
C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR
C10 #13 C=C C11 #14 CR C12 #15 CR H1 #16 HNCO
H4 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC
H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC
H92 #25 HC H93 #26 HC H111 #27 HC H112 #28 HC
H113 #29 HC H121 #30 HC H122 #31 HC H123 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 30
C4 #5 20 O4 #6 6 C5 #7 3 O5 #8 7
C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1
C10 #13 2 C11 #14 1 C12 #15 1 H1 #16 28
H4 #17 5 H71 #18 5 H72 #19 5 H73 #20 5
H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5
H92 #25 5 H93 #26 5 H111 #27 5 H112 #28 5
H113 #29 5 H121 #30 5 H122 #31 5 H123 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000
C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 O5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000
H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000
H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000
H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.655 C2 #2 0.701 O2 #3 -0.570 C3 #4 -0.240
C4 #5 0.621 O4 #6 -0.408 C5 #7 0.659 O5 #8 -0.570
C6 #9 0.061 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 -0.245 C11 #14 0.138 C12 #15 0.138 H1 #16 0.370
H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000
H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000
H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -52.82480
Bond Stretching 1.92197
Angle Bending 4.84709
Out-of-Plane Bending -2.77504
Stretch-Bend -0.13555
Bond Torsion
Rotatable Bonds -3.01387
Ring Bonds 5.20781
Total Torsion 2.19395
Nonbonded
vdW Repulsion 42.44268
vdW Attraction -26.87767
Net vdW 15.56501
Electrostatic -74.44222
RMS gradient = 3.27E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.354 1.369 -0.015 0.097 5.829
N1 #1 C4 #5 10 20 0 1.457 1.456 0.001 0.000 4.240
N1 #1 H1 #16 10 28 0 1.008 1.015 -0.007 0.023 6.663
C2 #2 O2 #3 3 7 0 1.210 1.222 -0.012 0.132 12.950
C2 #2 C3 #4 3 30 1 1.454 1.471 -0.017 0.094 4.481
C3 #4 C4 #5 30 20 0 1.515 1.507 0.008 0.017 3.977
C3 #4 C10 #13 30 2 0 1.344 1.331 0.013 0.101 8.166
C4 #5 O4 #6 20 6 0 1.433 1.433 0.000 0.000 5.623
C4 #5 H4 #17 20 5 0 1.098 1.093 0.005 0.010 4.852
O4 #6 C5 #7 6 3 0 1.361 1.355 0.006 0.013 5.801
C5 #7 O5 #8 3 7 0 1.224 1.222 0.002 0.005 12.950
C5 #7 C6 #9 3 1 0 1.530 1.492 0.038 0.407 4.190
C6 #9 C7 #10 1 1 0 1.537 1.508 0.029 0.239 4.258
C6 #9 C8 #11 1 1 0 1.535 1.508 0.027 0.204 4.258
C6 #9 C9 #12 1 1 0 1.534 1.508 0.026 0.202 4.258
C7 #10 H71 #18 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #10 H72 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C7 #10 H73 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #11 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C8 #11 H82 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #11 H83 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H91 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H92 #25 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #12 H93 #26 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #13 C11 #14 2 1 0 1.506 1.482 0.024 0.179 4.539
C10 #13 C12 #15 2 1 0 1.505 1.482 0.023 0.166 4.539
C11 #14 H111 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C11 #14 H112 #28 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #14 H113 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H121 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #15 H122 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #15 H123 #32 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.9220
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C4 3 10 20 4 93.196 93.349 -0.153 0.001 1.371
C2 N1 #1 H1 3 10 28 0 116.353 120.277 -3.924 0.199 0.575
C4 N1 #1 H1 20 10 28 0 126.979 123.394 3.585 0.152 0.555
N1 C2 #2 O2 10 3 7 0 131.717 127.152 4.565 0.401 0.907
N1 C2 #2 C3 10 3 30 7 91.793 90.508 1.285 0.052 1.438
O2 C2 #2 C3 7 3 30 1 136.408 129.010 7.398 1.106 0.972
C2 C3 #4 C4 3 30 20 7 86.962 89.957 -2.995 0.257 1.280
C2 C3 #4 C10 3 30 2 1 135.488 128.756 6.732 0.737 0.778
C4 C3 #4 C10 20 30 2 0 137.516 132.187 5.329 0.436 0.727
N1 C4 #5 C3 10 20 30 4 85.512 86.657 -1.145 0.044 1.507
N1 C4 #5 O4 10 20 6 0 115.722 116.666 -0.944 0.024 1.225
N1 C4 #5 H4 10 20 5 0 112.875 112.010 0.865 0.011 0.663
C3 C4 #5 O4 30 20 6 0 113.562 114.705 -1.143 0.033 1.144
C3 C4 #5 H4 30 20 5 0 114.360 116.038 -1.678 0.043 0.688
O4 C4 #5 H4 6 20 5 0 112.340 111.352 0.988 0.017 0.818
C4 O4 #6 C5 20 6 3 0 114.531 111.381 3.150 0.293 1.379
O4 C5 #7 O5 6 3 7 0 124.092 124.425 -0.333 0.003 1.155
O4 C5 #7 C6 6 3 1 0 110.937 109.716 1.221 0.034 1.043
O5 C5 #7 C6 7 3 1 0 124.970 124.410 0.560 0.006 0.938
C5 C6 #9 C7 3 1 1 0 109.483 107.517 1.966 0.065 0.777
C5 C6 #9 C8 3 1 1 0 109.446 107.517 1.929 0.063 0.777
C5 C6 #9 C9 3 1 1 0 109.406 107.517 1.889 0.060 0.777
C7 C6 #9 C8 1 1 1 0 109.033 109.608 -0.575 0.006 0.851
C7 C6 #9 C9 1 1 1 0 109.039 109.608 -0.569 0.006 0.851
C8 C6 #9 C9 1 1 1 0 110.417 109.608 0.809 0.012 0.851
C6 C7 #10 H71 1 1 5 0 111.248 110.549 0.699 0.007 0.636
C6 C7 #10 H72 1 1 5 0 111.297 110.549 0.748 0.008 0.636
C6 C7 #10 H73 1 1 5 0 111.249 110.549 0.700 0.007 0.636
H71 C7 #10 H72 5 1 5 0 107.764 108.836 -1.072 0.013 0.516
H71 C7 #10 H73 5 1 5 0 107.331 108.836 -1.505 0.026 0.516
H72 C7 #10 H73 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
C6 C8 #11 H81 1 1 5 0 111.231 110.549 0.682 0.006 0.636
C6 C8 #11 H82 1 1 5 0 111.631 110.549 1.082 0.016 0.636
C6 C8 #11 H83 1 1 5 0 111.049 110.549 0.500 0.003 0.636
H81 C8 #11 H82 5 1 5 0 107.543 108.836 -1.293 0.019 0.516
H81 C8 #11 H83 5 1 5 0 108.004 108.836 -0.832 0.008 0.516
H82 C8 #11 H83 5 1 5 0 107.188 108.836 -1.648 0.031 0.516
C6 C9 #12 H91 1 1 5 0 111.047 110.549 0.498 0.003 0.636
C6 C9 #12 H92 1 1 5 0 111.618 110.549 1.069 0.016 0.636
C6 C9 #12 H93 1 1 5 0 111.229 110.549 0.680 0.006 0.636
H91 C9 #12 H92 5 1 5 0 107.193 108.836 -1.643 0.031 0.516
H91 C9 #12 H93 5 1 5 0 108.003 108.836 -0.833 0.008 0.516
H92 C9 #12 H93 5 1 5 0 107.556 108.836 -1.280 0.019 0.516
C3 C10 #13 C11 30 2 1 0 123.085 124.605 -1.520 0.042 0.826
C3 C10 #13 C12 30 2 1 0 122.624 124.605 -1.981 0.072 0.826
C11 C10 #13 C12 1 2 1 0 114.291 118.043 -3.752 0.238 0.752
C10 C11 #14 H111 2 1 5 0 112.605 110.292 2.313 0.073 0.632
C10 C11 #14 H112 2 1 5 0 110.186 110.292 -0.106 0.000 0.632
C10 C11 #14 H113 2 1 5 0 110.176 110.292 -0.116 0.000 0.632
H111 C11 #14 H112 5 1 5 0 107.717 108.836 -1.119 0.014 0.516
H111 C11 #14 H113 5 1 5 0 107.575 108.836 -1.261 0.018 0.516
H112 C11 #14 H113 5 1 5 0 108.445 108.836 -0.391 0.002 0.516
C10 C12 #15 H121 2 1 5 0 112.287 110.292 1.995 0.054 0.632
C10 C12 #15 H122 2 1 5 0 110.264 110.292 -0.028 0.000 0.632
C10 C12 #15 H123 2 1 5 0 110.256 110.292 -0.036 0.000 0.632
H121 C12 #15 H122 5 1 5 0 107.806 108.836 -1.030 0.012 0.516
H121 C12 #15 H123 5 1 5 0 107.583 108.836 -1.253 0.018 0.516
H122 C12 #15 H123 5 1 5 0 108.517 108.836 -0.319 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 4.8471
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C4 3 10 20 4 93.196 -0.153 -0.015 0.002 0.300
C4 N1 #1 C2 20 10 3 4 93.196 -0.153 0.001 0.000 0.300
C2 N1 #1 H1 3 10 28 0 116.353 -3.924 -0.015 0.020 0.137
H1 N1 #1 C2 28 10 3 0 116.353 -3.924 -0.007 0.004 0.066
C4 N1 #1 H1 20 10 28 0 126.979 3.585 0.001 0.002 0.300
H1 N1 #1 C4 28 10 20 0 126.979 3.585 -0.007 -0.006 0.100
N1 C2 #2 O2 10 3 7 0 131.717 4.565 -0.015 -0.061 0.353
O2 C2 #2 N1 7 3 10 0 131.717 4.565 -0.012 -0.104 0.771
N1 C2 #2 C3 10 3 30 10 91.793 1.285 -0.015 -0.015 0.300
C3 C2 #2 N1 30 3 10 10 91.793 1.285 -0.017 -0.016 0.300
O2 C2 #2 C3 7 3 30 2 136.408 7.398 -0.012 -0.066 0.300
C3 C2 #2 O2 30 3 7 2 136.408 7.398 -0.017 -0.094 0.300
C2 C3 #4 C4 3 30 20 9 86.962 -2.995 -0.017 0.038 0.300
C4 C3 #4 C2 20 30 3 9 86.962 -2.995 0.008 -0.017 0.300
C2 C3 #4 C10 3 30 2 2 135.488 6.732 -0.017 -0.085 0.300
C10 C3 #4 C2 2 30 3 2 135.488 6.732 0.013 0.067 0.300
C4 C3 #4 C10 20 30 2 0 137.516 5.329 0.008 0.031 0.300
C10 C3 #4 C4 2 30 20 0 137.516 5.329 0.013 0.053 0.300
N1 C4 #5 C3 10 20 30 4 85.512 -1.145 0.001 -0.001 0.300
C3 C4 #5 N1 30 20 10 4 85.512 -1.145 0.008 -0.007 0.300
N1 C4 #5 O4 10 20 6 0 115.722 -0.944 0.001 -0.001 0.300
O4 C4 #5 N1 6 20 10 0 115.722 -0.944 0.000 0.000 0.300
N1 C4 #5 H4 10 20 5 0 112.875 0.865 0.001 0.001 0.300
H4 C4 #5 N1 5 20 10 0 112.875 0.865 0.005 0.001 0.100
C3 C4 #5 O4 30 20 6 0 113.562 -1.143 0.008 -0.007 0.300
O4 C4 #5 C3 6 20 30 0 113.562 -1.143 0.000 0.000 0.300
C3 C4 #5 H4 30 20 5 0 114.360 -1.678 0.008 -0.004 0.123
H4 C4 #5 C3 5 20 30 0 114.360 -1.678 0.005 -0.002 0.108
O4 C4 #5 H4 6 20 5 0 112.340 0.988 0.000 0.000 0.312
H4 C4 #5 O4 5 20 6 0 112.340 0.988 0.005 0.001 0.051
C4 O4 #6 C5 20 6 3 0 114.531 3.150 0.000 0.000 0.300
C5 O4 #6 C4 3 6 20 0 114.531 3.150 0.006 0.013 0.300
O4 C5 #7 O5 6 3 7 0 124.092 -0.333 0.006 -0.002 0.494
O5 C5 #7 O4 7 3 6 0 124.092 -0.333 0.002 -0.001 0.578
O4 C5 #7 C6 6 3 1 0 110.937 1.221 0.006 0.012 0.732
C6 C5 #7 O4 1 3 6 0 110.937 1.221 0.038 0.040 0.338
O5 C5 #7 C6 7 3 1 0 124.970 0.560 0.002 0.003 0.856
C6 C5 #7 O5 1 3 7 0 124.970 0.560 0.038 0.008 0.154
C5 C6 #9 C7 3 1 1 0 109.483 1.966 0.038 0.017 0.092
C7 C6 #9 C5 1 1 3 0 109.483 1.966 0.029 0.030 0.211
C5 C6 #9 C8 3 1 1 0 109.446 1.929 0.038 0.017 0.092
C8 C6 #9 C5 1 1 3 0 109.446 1.929 0.027 0.027 0.211
C5 C6 #9 C9 3 1 1 0 109.406 1.889 0.038 0.017 0.092
C9 C6 #9 C5 1 1 3 0 109.406 1.889 0.026 0.026 0.211
C7 C6 #9 C8 1 1 1 0 109.033 -0.575 0.029 -0.009 0.206
C8 C6 #9 C7 1 1 1 0 109.033 -0.575 0.027 -0.008 0.206
C7 C6 #9 C9 1 1 1 0 109.039 -0.569 0.029 -0.008 0.206
C9 C6 #9 C7 1 1 1 0 109.039 -0.569 0.026 -0.008 0.206
C8 C6 #9 C9 1 1 1 0 110.417 0.809 0.027 0.011 0.206
C9 C6 #9 C8 1 1 1 0 110.417 0.809 0.026 0.011 0.206
C6 C7 #10 H71 1 1 5 0 111.248 0.699 0.029 0.011 0.227
H71 C7 #10 C6 5 1 1 0 111.248 0.699 0.003 0.000 0.070
C6 C7 #10 H72 1 1 5 0 111.297 0.748 0.029 0.012 0.227
H72 C7 #10 C6 5 1 1 0 111.297 0.748 0.003 0.000 0.070
C6 C7 #10 H73 1 1 5 0 111.249 0.700 0.029 0.011 0.227
H73 C7 #10 C6 5 1 1 0 111.249 0.700 0.003 0.000 0.070
H71 C7 #10 H72 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H72 C7 #10 H71 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115
H71 C7 #10 H73 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115
H73 C7 #10 H71 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115
H72 C7 #10 H73 5 1 5 0 107.763 -1.073 0.003 -0.001 0.115
H73 C7 #10 H72 5 1 5 0 107.763 -1.073 0.003 -0.001 0.115
C6 C8 #11 H81 1 1 5 0 111.231 0.682 0.027 0.010 0.227
H81 C8 #11 C6 5 1 1 0 111.231 0.682 0.003 0.000 0.070
C6 C8 #11 H82 1 1 5 0 111.631 1.082 0.027 0.016 0.227
H82 C8 #11 C6 5 1 1 0 111.631 1.082 0.003 0.001 0.070
C6 C8 #11 H83 1 1 5 0 111.049 0.500 0.027 0.008 0.227
H83 C8 #11 C6 5 1 1 0 111.049 0.500 0.003 0.000 0.070
H81 C8 #11 H82 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115
H82 C8 #11 H81 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115
H81 C8 #11 H83 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115
H83 C8 #11 H81 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115
H82 C8 #11 H83 5 1 5 0 107.188 -1.648 0.003 -0.001 0.115
H83 C8 #11 H82 5 1 5 0 107.188 -1.648 0.003 -0.001 0.115
C6 C9 #12 H91 1 1 5 0 111.047 0.498 0.026 0.007 0.227
H91 C9 #12 C6 5 1 1 0 111.047 0.498 0.003 0.000 0.070
C6 C9 #12 H92 1 1 5 0 111.618 1.069 0.026 0.016 0.227
H92 C9 #12 C6 5 1 1 0 111.618 1.069 0.003 0.001 0.070
C6 C9 #12 H93 1 1 5 0 111.229 0.680 0.026 0.010 0.227
H93 C9 #12 C6 5 1 1 0 111.229 0.680 0.003 0.000 0.070
H91 C9 #12 H92 5 1 5 0 107.193 -1.643 0.003 -0.001 0.115
H92 C9 #12 H91 5 1 5 0 107.193 -1.643 0.003 -0.001 0.115
H91 C9 #12 H93 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115
H93 C9 #12 H91 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115
H92 C9 #12 H93 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115
H93 C9 #12 H92 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115
C3 C10 #13 C11 30 2 1 0 123.085 -1.520 0.013 -0.015 0.300
C11 C10 #13 C3 1 2 30 0 123.085 -1.520 0.024 -0.027 0.300
C3 C10 #13 C12 30 2 1 0 122.624 -1.981 0.013 -0.020 0.300
C12 C10 #13 C3 1 2 30 0 122.624 -1.981 0.023 -0.034 0.300
C11 C10 #13 C12 1 2 1 0 114.291 -3.752 0.024 -0.057 0.250
C12 C10 #13 C11 1 2 1 0 114.291 -3.752 0.023 -0.054 0.250
C10 C11 #14 H111 2 1 5 0 112.605 2.313 0.024 0.033 0.234
H111 C11 #14 C10 5 1 2 0 112.605 2.313 0.001 0.000 0.088
C10 C11 #14 H112 2 1 5 0 110.186 -0.106 0.024 -0.001 0.234
H112 C11 #14 C10 5 1 2 0 110.186 -0.106 0.002 0.000 0.088
C10 C11 #14 H113 2 1 5 0 110.176 -0.116 0.024 -0.002 0.234
H113 C11 #14 C10 5 1 2 0 110.176 -0.116 0.002 0.000 0.088
H111 C11 #14 H112 5 1 5 0 107.717 -1.119 0.001 0.000 0.115
H112 C11 #14 H111 5 1 5 0 107.717 -1.119 0.002 -0.001 0.115
H111 C11 #14 H113 5 1 5 0 107.575 -1.261 0.001 0.000 0.115
H113 C11 #14 H111 5 1 5 0 107.575 -1.261 0.002 -0.001 0.115
H112 C11 #14 H113 5 1 5 0 108.445 -0.391 0.002 0.000 0.115
H113 C11 #14 H112 5 1 5 0 108.445 -0.391 0.002 0.000 0.115
C10 C12 #15 H121 2 1 5 0 112.287 1.995 0.023 0.027 0.234
H121 C12 #15 C10 5 1 2 0 112.287 1.995 0.001 0.001 0.088
C10 C12 #15 H122 2 1 5 0 110.264 -0.028 0.023 0.000 0.234
H122 C12 #15 C10 5 1 2 0 110.264 -0.028 0.002 0.000 0.088
C10 C12 #15 H123 2 1 5 0 110.256 -0.036 0.023 0.000 0.234
H123 C12 #15 C10 5 1 2 0 110.256 -0.036 0.002 0.000 0.088
H121 C12 #15 H122 5 1 5 0 107.806 -1.030 0.001 0.000 0.115
H122 C12 #15 H121 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115
H121 C12 #15 H123 5 1 5 0 107.583 -1.253 0.001 -0.001 0.115
H123 C12 #15 H121 5 1 5 0 107.583 -1.253 0.002 -0.001 0.115
H122 C12 #15 H123 5 1 5 0 108.517 -0.319 0.002 0.000 0.115
H123 C12 #15 H122 5 1 5 0 108.517 -0.319 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1356
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C4 H1 #16 3 10 20 28 -39.786 -0.694 -0.020
C2 N1 H1 C4 #5 3 10 28 20 45.482 -0.907 -0.020
C4 N1 H1 C2 #2 20 10 28 3 -53.112 -1.237 -0.020
N1 C2 O2 C3 #4 10 3 7 30 -2.937 0.022 0.116
N1 C2 C3 O2 #3 10 3 30 7 2.193 0.012 0.116
O2 C2 C3 N1 #1 7 3 30 10 -3.179 0.026 0.116
C2 C3 C4 C10 #13 3 30 20 2 1.372 0.000 0.010
C2 C3 C10 C4 #5 3 30 2 20 -1.955 0.001 0.010
C4 C3 C10 C2 #2 20 30 2 3 2.029 0.001 0.010
O4 C5 O5 C6 #9 6 3 7 1 0.288 0.000 0.141
O4 C5 C6 O5 #8 6 3 1 7 -0.255 0.000 0.141
O5 C5 C6 O4 #6 7 3 1 6 0.291 0.000 0.141
C3 C10 C11 C12 #15 30 2 1 1 0.132 0.000 0.030
C3 C10 C12 C11 #14 30 2 1 1 -0.131 0.000 0.030
C11 C10 C12 C3 #4 1 2 1 30 0.121 0.000 0.030
TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7750
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #4 C4 10 3 30 20 4 -12.107 0.079 0.000 1.800 0.000
N1 C2 #2 C3 #4 C10 10 3 30 2 1 169.851 0.056 0.000 1.800 0.000
N1 C4 #5 C3 #4 C2 10 20 30 3 4 11.270 0.000 0.000 0.000 0.000
N1 C4 #5 C3 #4 C10 10 20 30 2 0 -170.762 0.000 0.000 0.000 0.000
N1 C4 #5 O4 #6 C5 10 20 6 3 0 -81.703 0.116 0.000 0.000 0.400
C2 N1 #1 C4 #5 C3 3 10 20 30 4 -12.118 0.000 0.000 0.000 0.000
C2 N1 #1 C4 #5 O4 3 10 20 6 0 -126.151 0.000 0.000 0.000 0.000
C2 N1 #1 C4 #5 H4 3 10 20 5 0 102.460 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 O4 3 30 20 6 2 127.419 0.000 0.000 0.000 0.000
C2 C3 #4 C4 #5 H4 3 30 20 5 2 -101.839 0.000 0.000 0.000 0.000
C2 C3 #4 C10 #13 C11 3 30 2 1 0 -1.947 0.014 0.000 12.000 0.000
C2 C3 #4 C10 #13 C12 3 30 2 1 0 178.209 0.012 0.000 12.000 0.000
O2 C2 #2 N1 #1 C4 7 3 10 20 0 -164.465 0.430 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 -30.038 2.359 1.435 4.975 -0.454
O2 C2 #2 C3 #4 C4 7 3 30 20 1 164.713 0.125 0.000 1.800 0.000
O2 C2 #2 C3 #4 C10 7 3 30 2 1 -13.330 0.096 0.000 1.800 0.000
C3 C2 #2 N1 #1 C4 30 3 10 20 4 12.597 0.285 0.000 6.000 0.000
C3 C2 #2 N1 #1 H1 30 3 10 28 2 147.024 1.777 0.000 6.000 0.000
C3 C4 #5 N1 #1 H1 30 20 10 28 0 -138.887 0.000 0.000 0.000 0.000
C3 C4 #5 O4 #6 C5 30 20 6 3 0 -178.326 0.001 0.000 0.000 0.400
C3 C10 #13 C11 #14 H111 30 2 1 5 0 -0.942 -0.650 0.000 0.000 -0.650
C3 C10 #13 C11 #14 H112 30 2 1 5 0 119.342 -0.650 0.000 0.000 -0.650
C3 C10 #13 C11 #14 H113 30 2 1 5 0 -121.039 -0.650 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H121 30 2 1 5 0 -1.751 -0.649 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H122 30 2 1 5 0 118.488 -0.649 0.000 0.000 -0.650
C3 C10 #13 C12 #15 H123 30 2 1 5 0 -121.703 -0.649 0.000 0.000 -0.650
C4 C3 #4 C10 #13 C11 20 30 2 1 0 -179.052 0.003 0.000 12.000 0.000
C4 C3 #4 C10 #13 C12 20 30 2 1 0 1.105 0.004 0.000 12.000 0.000
C4 O4 #6 C5 #7 O5 20 6 3 7 0 -2.101 0.310 0.700 6.500 -0.400
C4 O4 #6 C5 #7 C6 20 6 3 1 0 178.207 0.005 0.000 5.500 0.000
O4 C4 #5 N1 #1 H1 6 20 10 28 0 107.080 0.000 0.000 0.000 0.000
O4 C4 #5 C3 #4 C10 6 20 30 2 0 -54.613 0.000 0.000 0.000 0.000
O4 C5 #7 C6 #9 C7 6 3 1 1 0 179.694 0.000 -0.117 -0.333 0.202
O4 C5 #7 C6 #9 C8 6 3 1 1 0 60.237 -0.338 -0.117 -0.333 0.202
O4 C5 #7 C6 #9 C9 6 3 1 1 0 -60.868 -0.341 -0.117 -0.333 0.202
C5 O4 #6 C4 #5 H4 3 6 20 5 0 49.938 0.027 0.000 0.000 0.400
C5 C6 #9 C7 #10 H71 3 1 1 5 0 -59.829 -0.149 -0.256 0.058 0.000
C5 C6 #9 C7 #10 H72 3 1 1 5 0 179.977 0.000 -0.256 0.058 0.000
C5 C6 #9 C7 #10 H73 3 1 1 5 0 59.784 -0.149 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H81 3 1 1 5 0 176.663 0.000 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H82 3 1 1 5 0 -63.210 -0.139 -0.256 0.058 0.000
C5 C6 #9 C8 #11 H83 3 1 1 5 0 56.344 -0.159 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H91 3 1 1 5 0 -56.379 -0.159 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H92 3 1 1 5 0 63.171 -0.140 -0.256 0.058 0.000
C5 C6 #9 C9 #12 H93 3 1 1 5 0 -176.695 0.000 -0.256 0.058 0.000
O5 C5 #7 C6 #9 C7 7 3 1 1 0 0.005 1.150 0.825 0.139 0.325
O5 C5 #7 C6 #9 C8 7 3 1 1 0 -119.451 0.640 0.825 0.139 0.325
O5 C5 #7 C6 #9 C9 7 3 1 1 0 119.444 0.640 0.825 0.139 0.325
C7 C6 #9 C8 #11 H81 1 1 1 5 0 56.930 0.053 0.639 -0.630 0.264
C7 C6 #9 C8 #11 H82 1 1 1 5 0 177.057 0.000 0.639 -0.630 0.264
C7 C6 #9 C8 #11 H83 1 1 1 5 0 -63.389 -0.039 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H91 1 1 1 5 0 63.333 -0.038 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H92 1 1 1 5 0 -177.116 0.000 0.639 -0.630 0.264
C7 C6 #9 C9 #12 H93 1 1 1 5 0 -56.983 0.052 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H71 1 1 1 5 0 59.881 0.008 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H72 1 1 1 5 0 -60.312 0.002 0.639 -0.630 0.264
C8 C6 #9 C7 #10 H73 1 1 1 5 0 179.495 0.000 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H91 1 1 1 5 0 -176.894 0.000 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H92 1 1 1 5 0 -57.344 0.047 0.639 -0.630 0.264
C8 C6 #9 C9 #12 H93 1 1 1 5 0 62.790 -0.031 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H71 1 1 1 5 0 -179.493 0.000 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H72 1 1 1 5 0 60.313 0.002 0.639 -0.630 0.264
C9 C6 #9 C7 #10 H73 1 1 1 5 0 -59.880 0.008 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H81 1 1 1 5 0 -62.847 -0.032 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H82 1 1 1 5 0 57.280 0.048 0.639 -0.630 0.264
C9 C6 #9 C8 #11 H83 1 1 1 5 0 176.835 0.000 0.639 -0.630 0.264
C10 C3 #4 C4 #5 H4 2 30 20 5 0 76.129 0.000 0.000 0.000 0.000
C11 C10 #13 C12 #15 H121 1 2 1 5 0 178.393 0.000 0.000 -0.184 0.220
C11 C10 #13 C12 #15 H122 1 2 1 5 0 -61.368 -0.141 0.000 -0.184 0.220
C11 C10 #13 C12 #15 H123 1 2 1 5 0 58.442 -0.133 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H111 1 2 1 5 0 178.913 0.000 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H112 1 2 1 5 0 -60.803 -0.140 0.000 -0.184 0.220
C12 C10 #13 C11 #14 H113 1 2 1 5 0 58.816 -0.134 0.000 -0.184 0.220
H1 N1 #1 C4 #5 H4 28 10 20 5 0 -24.309 0.000 0.000 0.000 0.000
TOTAL TORSION STRAIN ENERGY = 2.1939
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-61.891 15.565 42.443 -26.878 -74.442 -3.014
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 O2 #3 3.238 0.057 0.402 -0.344 -26.808 3.747 0.067
O4 #6 C2 #2 3.193 0.144 0.559 -0.416 -21.959 3.799 0.067
C5 #7 N1 #1 3.115 0.501 1.138 -0.638 -33.964 3.938 0.070
C5 #7 C2 #2 4.187 -0.062 0.036 -0.098 36.204 3.984 0.068
C5 #7 C3 #4 3.698 -0.021 0.239 -0.260 -10.510 4.095 0.067
O5 #8 N1 #1 3.184 0.084 0.467 -0.382 38.331 3.717 0.070
O5 #8 C3 #4 4.165 -0.054 0.027 -0.081 10.778 3.916 0.061
O5 #8 C4 #5 2.658 2.031 3.254 -1.223 -32.549 3.747 0.067
C6 #9 N1 #1 4.445 -0.047 0.013 -0.061 -2.952 3.914 0.070
C6 #9 C4 #5 3.705 -0.056 0.146 -0.202 2.512 3.938 0.068
C7 #10 O4 #6 3.714 -0.068 0.083 -0.150 0.000 3.771 0.068
C7 #10 O5 #8 2.780 1.189 2.107 -0.918 0.000 3.747 0.067
C8 #11 C4 #5 4.213 -0.059 0.028 -0.087 0.000 3.938 0.068
C8 #11 O4 #6 2.876 0.844 1.630 -0.786 0.000 3.771 0.068
C8 #11 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067
C9 #12 C4 #5 4.192 -0.060 0.030 -0.090 0.000 3.938 0.068
C9 #12 O4 #6 2.881 0.823 1.600 -0.777 0.000 3.771 0.068
C9 #12 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067
C10 #13 N1 #1 3.355 0.210 0.675 -0.465 11.756 4.055 0.068
C10 #13 O2 #3 3.298 0.124 0.496 -0.372 10.407 3.916 0.061
C10 #13 O4 #6 3.263 0.186 0.609 -0.424 7.524 3.936 0.063
C10 #13 C5 #7 4.579 -0.049 0.016 -0.064 -11.602 4.095 0.067
C11 #14 N1 #1 4.331 -0.053 0.019 -0.072 -6.862 3.914 0.070
C11 #14 C2 #2 3.213 0.315 0.842 -0.528 7.395 3.961 0.068
C11 #14 O2 #3 3.403 -0.028 0.221 -0.249 -7.575 3.747 0.067
C11 #14 C4 #5 4.000 -0.067 0.055 -0.122 5.277 3.938 0.068
C12 #15 N1 #1 4.384 -0.050 0.016 -0.066 -6.779 3.914 0.070
C12 #15 C2 #2 3.927 -0.068 0.076 -0.143 6.067 3.961 0.068
C12 #15 C4 #5 3.282 0.178 0.621 -0.443 6.414 3.938 0.068
C12 #15 O4 #6 3.422 -0.027 0.228 -0.256 -5.391 3.771 0.068
H1 #16 C3 #4 2.923 0.035 0.203 -0.169 -7.439 3.403 0.031
H1 #16 C5 #7 3.514 -0.029 0.014 -0.043 22.720 3.299 0.033
H4 #17 C2 #2 2.698 0.485 0.862 -0.376 0.000 3.633 0.027
H4 #17 C5 #7 2.604 0.746 1.219 -0.472 0.000 3.633 0.027
H4 #17 O5 #8 2.523 0.398 0.795 -0.396 0.000 3.280 0.036
H4 #17 C10 #13 3.185 0.054 0.207 -0.153 0.000 3.793 0.025
H4 #17 C12 #15 3.594 -0.028 0.029 -0.057 0.000 3.599 0.028
H4 #17 H1 #16 2.527 -0.008 0.073 -0.081 0.000 2.792 0.021
H71 #18 C5 #7 2.760 0.360 0.685 -0.326 0.000 3.633 0.027
H71 #18 O5 #8 2.737 0.093 0.328 -0.235 0.000 3.280 0.036
H71 #18 C8 #11 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H71 #18 C9 #12 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H72 #19 C5 #7 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027
H72 #19 C8 #11 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H72 #19 C9 #12 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H73 #20 C5 #7 2.760 0.360 0.686 -0.326 0.000 3.633 0.027
H73 #20 O5 #8 2.736 0.093 0.329 -0.235 0.000 3.280 0.036
H73 #20 C8 #11 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028
H73 #20 C9 #12 2.755 0.332 0.649 -0.318 0.000 3.599 0.028
H81 #21 C5 #7 3.468 -0.025 0.050 -0.074 0.000 3.633 0.027
H81 #21 C7 #10 2.730 0.376 0.713 -0.337 0.000 3.599 0.028
H81 #21 C9 #12 2.803 0.258 0.542 -0.284 0.000 3.599 0.028
H81 #21 H71 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H81 #21 H72 #19 2.532 0.031 0.153 -0.122 0.000 2.970 0.022
H82 #22 O4 #6 2.613 0.281 0.618 -0.337 0.000 3.325 0.035
H82 #22 C5 #7 2.791 0.309 0.612 -0.303 0.000 3.633 0.027
H82 #22 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H82 #22 C9 #12 2.764 0.315 0.626 -0.310 0.000 3.599 0.028
H83 #23 O4 #6 3.198 -0.033 0.058 -0.091 0.000 3.325 0.035
H83 #23 C5 #7 2.727 0.424 0.776 -0.352 0.000 3.633 0.027
H83 #23 O5 #8 3.424 -0.034 0.021 -0.055 0.000 3.280 0.036
H83 #23 C7 #10 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H83 #23 C9 #12 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028
H83 #23 H71 #18 2.582 0.014 0.121 -0.107 0.000 2.970 0.022
H91 #24 O4 #6 3.206 -0.034 0.056 -0.089 0.000 3.325 0.035
H91 #24 C5 #7 2.726 0.425 0.778 -0.353 0.000 3.633 0.027
H91 #24 O5 #8 3.423 -0.034 0.021 -0.055 0.000 3.280 0.036
H91 #24 C7 #10 2.779 0.292 0.591 -0.300 0.000 3.599 0.028
H91 #24 C8 #11 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028
H91 #24 H72 #19 3.151 -0.019 0.010 -0.029 0.000 2.970 0.022
H91 #24 H73 #20 2.581 0.014 0.122 -0.107 0.000 2.970 0.022
H92 #25 C4 #5 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028
H92 #25 O4 #6 2.618 0.273 0.606 -0.333 0.000 3.325 0.035
H92 #25 C5 #7 2.789 0.311 0.615 -0.304 0.000 3.633 0.027
H92 #25 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028
H92 #25 C8 #11 2.765 0.315 0.625 -0.310 0.000 3.599 0.028
H92 #25 H81 #21 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022
H92 #25 H82 #22 2.556 0.022 0.137 -0.115 0.000 2.970 0.022
H93 #26 C5 #7 3.467 -0.025 0.050 -0.075 0.000 3.633 0.027
H93 #26 C7 #10 2.730 0.375 0.712 -0.336 0.000 3.599 0.028
H93 #26 C8 #11 2.802 0.258 0.543 -0.285 0.000 3.599 0.028
H93 #26 H72 #19 2.532 0.031 0.152 -0.122 0.000 2.970 0.022
H93 #26 H73 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H93 #26 H81 #21 2.639 0.000 0.093 -0.093 0.000 2.970 0.022
H93 #26 H82 #22 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022
H111 #27 C2 #2 2.830 0.251 0.528 -0.277 0.000 3.633 0.027
H111 #27 O2 #3 2.658 0.170 0.453 -0.283 0.000 3.280 0.036
H111 #27 C3 #4 2.663 0.842 1.325 -0.483 0.000 3.793 0.025
H111 #27 C12 #15 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028
H112 #28 C3 #4 3.211 0.043 0.188 -0.145 0.000 3.793 0.025
H112 #28 C12 #15 2.798 0.264 0.552 -0.287 0.000 3.599 0.028
H113 #29 C3 #4 3.220 0.040 0.182 -0.143 0.000 3.793 0.025
H113 #29 C12 #15 2.782 0.287 0.585 -0.298 0.000 3.599 0.028
H121 #30 C3 #4 2.648 0.895 1.396 -0.500 0.000 3.793 0.025
H121 #30 C4 #5 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H121 #30 O4 #6 2.771 0.093 0.324 -0.231 0.000 3.325 0.035
H121 #30 C5 #7 3.800 -0.026 0.015 -0.041 0.000 3.633 0.027
H121 #30 C8 #11 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028
H121 #30 C11 #14 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H121 #30 H4 #17 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022
H121 #30 H82 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022
H122 #31 C3 #4 3.202 0.047 0.195 -0.148 0.000 3.793 0.025
H122 #31 C11 #14 2.803 0.257 0.541 -0.284 0.000 3.599 0.028
H122 #31 H113 #29 2.610 0.007 0.107 -0.100 0.000 2.970 0.022
H123 #32 C3 #4 3.220 0.040 0.183 -0.143 0.000 3.793 0.025
H123 #32 C11 #14 2.781 0.290 0.589 -0.299 0.000 3.599 0.028
H123 #32 H112 #28 2.602 0.009 0.111 -0.102 0.000 2.970 0.022
H123 #32 H113 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE 981051410
New Structure Name/Conformational Index: DIMYIH10
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 19
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 C5A C3 #2 C5B C4 #3 C5B C5 #4 C5A
C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB
C10 #9 CB C11 #10 CB N1 #11 NO2 N2 #12 NO2
O1 #13 O2N O2 #14 O2N O3 #15 O2N O4 #16 O2N
O5 #17 O2S O6 #18 O2S S1 #19 STHI S2 #20 SO2
H4 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 63 C3 #2 64 C4 #3 64 C5 #4 63
C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37
C10 #9 37 C11 #10 37 N1 #11 45 N2 #12 45
O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32
O5 #17 32 O6 #18 32 S1 #19 44 S2 #20 18
H4 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000
C10 #9 0.000 C11 #10 0.000 N1 #11 0.000 N2 #12 0.000
O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000
O5 #17 0.000 O6 #18 0.000 S1 #19 0.000 S2 #20 0.000
H4 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 -0.022 C3 #2 0.079 C4 #3 -0.150 C5 #4 0.120
C6 #5 -0.009 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150
C10 #9 -0.150 C11 #10 -0.150 N1 #11 0.961 N2 #12 0.960
O1 #13 -0.520 O2 #14 -0.520 O3 #15 -0.520 O4 #16 -0.520
O5 #17 -0.650 O6 #18 -0.650 S1 #19 -0.080 S2 #20 1.371
H4 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150
H10 #25 0.150 H11 #26 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 61.29057
Bond Stretching 2.11236
Angle Bending 6.71523
Out-of-Plane Bending 0.16394
Stretch-Bend 0.11180
Bond Torsion
Rotatable Bonds -1.00621
Ring Bonds 0.24021
Total Torsion -0.76600
Nonbonded
vdW Repulsion 57.34946
vdW Attraction -33.06320
Net vdW 24.28626
Electrostatic 28.66699
RMS gradient = 3.58E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 63 64 0 1.383 1.377 0.006 0.016 7.118
C2 #1 S1 #19 63 44 0 1.718 1.717 0.001 0.000 3.589
C2 #1 S2 #20 63 18 0 1.780 1.749 0.031 0.223 3.524
C3 #2 C4 #3 64 64 0 1.433 1.418 0.015 0.069 4.313
C3 #2 N1 #11 64 45 0 1.435 1.413 0.022 0.168 5.076
C4 #3 C5 #4 64 63 0 1.377 1.377 0.000 0.000 7.118
C4 #3 H4 #21 64 5 0 1.086 1.080 0.006 0.015 5.506
C5 #4 N2 #12 63 45 0 1.442 1.411 0.031 0.328 5.119
C5 #4 S1 #19 63 44 0 1.697 1.717 -0.020 0.104 3.589
C6 #5 C7 #6 37 37 0 1.399 1.374 0.025 0.243 5.573
C6 #5 C11 #10 37 37 0 1.397 1.374 0.023 0.200 5.573
C6 #5 S2 #20 37 18 0 1.769 1.770 -0.001 0.000 3.281
C7 #6 C8 #7 37 37 0 1.395 1.374 0.021 0.166 5.573
C7 #6 H7 #22 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #7 C9 #8 37 37 0 1.395 1.374 0.021 0.178 5.573
C8 #7 H8 #23 37 5 0 1.088 1.084 0.004 0.005 5.306
C9 #8 C10 #9 37 37 0 1.396 1.374 0.022 0.180 5.573
C9 #8 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306
C10 #9 C11 #10 37 37 0 1.395 1.374 0.021 0.167 5.573
C10 #9 H10 #25 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #10 H11 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
N1 #11 O1 #13 45 32 0 1.235 1.233 0.002 0.002 9.420
N1 #11 O2 #14 45 32 0 1.235 1.233 0.002 0.002 9.420
N2 #12 O3 #15 45 32 0 1.237 1.233 0.004 0.013 9.420
N2 #12 O4 #16 45 32 0 1.236 1.233 0.003 0.006 9.420
O5 #17 S2 #20 32 18 0 1.449 1.450 -0.001 0.001 10.748
O6 #18 S2 #20 32 18 0 1.448 1.450 -0.002 0.002 10.748
TOTAL BOND STRAIN ENERGY = 2.1124
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 S1 64 63 44 0 110.918 108.480 2.438 0.109 0.853
C3 C2 #1 S2 64 63 18 0 132.296 135.028 -2.732 0.123 0.740
S1 C2 #1 S2 44 63 18 0 116.774 116.077 0.697 0.012 1.110
C2 C3 #2 C4 63 64 64 0 112.706 108.239 4.467 0.367 0.866
C2 C3 #2 N1 63 64 45 0 123.227 120.063 3.164 0.211 0.981
C4 C3 #2 N1 64 64 45 0 124.067 123.014 1.053 0.022 0.921
C3 C4 #3 C5 64 64 63 0 111.176 108.239 2.937 0.160 0.866
C3 C4 #3 H4 64 64 5 0 124.638 127.405 -2.767 0.093 0.546
C5 C4 #3 H4 63 64 5 0 124.179 126.170 -1.991 0.044 0.501
C4 C5 #4 N2 64 63 45 0 126.525 122.725 3.800 0.290 0.940
C4 C5 #4 S1 64 63 44 0 112.735 108.480 4.255 0.328 0.853
N2 C5 #4 S1 45 63 44 0 120.738 114.633 6.105 0.880 1.125
C7 C6 #5 C11 37 37 37 0 120.647 119.977 0.670 0.007 0.669
C7 C6 #5 S2 37 37 18 0 119.171 113.991 5.180 0.583 1.029
C11 C6 #5 S2 37 37 18 0 120.142 113.991 6.151 0.817 1.029
C6 C7 #6 C8 37 37 37 0 119.499 119.977 -0.478 0.003 0.669
C6 C7 #6 H7 37 37 5 0 121.128 120.571 0.557 0.004 0.563
C8 C7 #6 H7 37 37 5 0 119.367 120.571 -1.204 0.018 0.563
C7 C8 #7 C9 37 37 37 0 120.017 119.977 0.040 0.000 0.669
C7 C8 #7 H8 37 37 5 0 120.105 120.571 -0.466 0.003 0.563
C9 C8 #7 H8 37 37 5 0 119.874 120.571 -0.697 0.006 0.563
C8 C9 #8 C10 37 37 37 0 120.250 119.977 0.273 0.001 0.669
C8 C9 #8 H9 37 37 5 0 119.920 120.571 -0.651 0.005 0.563
C10 C9 #8 H9 37 37 5 0 119.827 120.571 -0.744 0.007 0.563
C9 C10 #9 C11 37 37 37 0 120.105 119.977 0.128 0.000 0.669
C9 C10 #9 H10 37 37 5 0 119.976 120.571 -0.595 0.004 0.563
C11 C10 #9 H10 37 37 5 0 119.918 120.571 -0.653 0.005 0.563
C6 C11 #10 C10 37 37 37 0 119.460 119.977 -0.517 0.004 0.669
C6 C11 #10 H11 37 37 5 0 121.186 120.571 0.615 0.005 0.563
C10 C11 #10 H11 37 37 5 0 119.354 120.571 -1.217 0.018 0.563
C3 N1 #11 O1 64 45 32 0 116.438 116.908 -0.470 0.006 1.330
C3 N1 #11 O2 64 45 32 0 116.382 116.908 -0.526 0.008 1.330
O1 N1 #11 O2 32 45 32 0 127.031 128.036 -1.005 0.033 1.467
C5 N2 #12 O3 63 45 32 0 115.994 116.765 -0.771 0.017 1.335
C5 N2 #12 O4 63 45 32 0 118.270 116.765 1.505 0.066 1.335
O3 N2 #12 O4 32 45 32 0 125.734 128.036 -2.302 0.173 1.467
C2 S1 #19 C5 63 44 63 0 92.385 88.495 3.890 0.633 1.962
C2 S2 #20 C6 63 18 37 0 106.369 102.735 3.634 0.339 1.202
C2 S2 #20 O5 63 18 32 0 106.492 103.212 3.280 0.362 1.571
C2 S2 #20 O6 63 18 32 0 104.090 103.212 0.878 0.026 1.571
C6 S2 #20 O5 37 18 32 0 108.223 105.280 2.943 0.278 1.497
C6 S2 #20 O6 37 18 32 0 109.771 105.280 4.491 0.641 1.497
O5 S2 #20 O6 32 18 32 0 120.911 120.924 -0.013 0.000 1.569
TOTAL ANGLE STRAIN ENERGY = 6.7152
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 S1 64 63 44 0 110.918 2.438 0.006 0.015 0.426
S1 C2 #1 C3 44 63 64 0 110.918 2.438 0.001 0.004 0.581
C3 C2 #1 S2 64 63 18 0 132.296 -2.732 0.006 -0.012 0.300
S2 C2 #1 C3 18 63 64 0 132.296 -2.732 0.031 -0.105 0.500
S1 C2 #1 S2 44 63 18 0 116.774 0.697 0.001 0.001 0.500
S2 C2 #1 S1 18 63 44 0 116.774 0.697 0.031 0.027 0.500
C2 C3 #2 C4 63 64 64 0 112.706 4.467 0.006 0.013 0.206
C4 C3 #2 C2 64 64 63 0 112.706 4.467 0.015 0.005 0.030
C2 C3 #2 N1 63 64 45 0 123.227 3.164 0.006 0.014 0.300
N1 C3 #2 C2 45 64 63 0 123.227 3.164 0.022 0.052 0.300
C4 C3 #2 N1 64 64 45 0 124.067 1.053 0.015 0.012 0.300
N1 C3 #2 C4 45 64 64 0 124.067 1.053 0.022 0.017 0.300
C3 C4 #3 C5 64 64 63 0 111.176 2.937 0.015 0.003 0.030
C5 C4 #3 C3 63 64 64 0 111.176 2.937 0.000 0.000 0.206
C3 C4 #3 H4 64 64 5 0 124.638 -2.767 0.015 -0.039 0.369
H4 C4 #3 C3 5 64 64 0 124.638 -2.767 0.006 -0.004 0.085
C5 C4 #3 H4 63 64 5 0 124.179 -1.991 0.000 -0.001 0.345
H4 C4 #3 C5 5 64 63 0 124.179 -1.991 0.006 -0.003 0.086
C4 C5 #4 N2 64 63 45 0 126.525 3.800 0.000 0.001 0.300
N2 C5 #4 C4 45 63 64 0 126.525 3.800 0.031 0.088 0.300
C4 C5 #4 S1 64 63 44 0 112.735 4.255 0.000 0.001 0.426
S1 C5 #4 C4 44 63 64 0 112.735 4.255 -0.020 -0.122 0.581
N2 C5 #4 S1 45 63 44 0 120.738 6.105 0.031 0.142 0.300
S1 C5 #4 N2 44 63 45 0 120.738 6.105 -0.020 -0.151 0.500
C7 C6 #5 C11 37 37 37 0 120.647 0.670 0.025 -0.017 -0.411
C11 C6 #5 C7 37 37 37 0 120.647 0.670 0.023 -0.016 -0.411
C7 C6 #5 S2 37 37 18 0 119.171 5.180 0.025 0.098 0.300
S2 C6 #5 C7 18 37 37 0 119.171 5.180 -0.001 -0.004 0.500
C11 C6 #5 S2 37 37 18 0 120.142 6.151 0.023 0.106 0.300
S2 C6 #5 C11 18 37 37 0 120.142 6.151 -0.001 -0.005 0.500
C6 C7 #6 C8 37 37 37 0 119.499 -0.478 0.025 0.012 -0.411
C8 C7 #6 C6 37 37 37 0 119.499 -0.478 0.021 0.010 -0.411
C6 C7 #6 H7 37 37 5 0 121.128 0.557 0.025 0.009 0.250
H7 C7 #6 C6 5 37 37 0 121.128 0.557 0.004 0.002 0.279
C8 C7 #6 H7 37 37 5 0 119.367 -1.204 0.021 -0.016 0.250
H7 C7 #6 C8 5 37 37 0 119.367 -1.204 0.004 -0.003 0.279
C7 C8 #7 C9 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411
C9 C8 #7 C7 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411
C7 C8 #7 H8 37 37 5 0 120.105 -0.466 0.021 -0.006 0.250
H8 C8 #7 C7 5 37 37 0 120.105 -0.466 0.004 -0.001 0.279
C9 C8 #7 H8 37 37 5 0 119.874 -0.697 0.021 -0.009 0.250
H8 C8 #7 C9 5 37 37 0 119.874 -0.697 0.004 -0.002 0.279
C8 C9 #8 C10 37 37 37 0 120.250 0.273 0.021 -0.006 -0.411
C10 C9 #8 C8 37 37 37 0 120.250 0.273 0.022 -0.006 -0.411
C8 C9 #8 H9 37 37 5 0 119.920 -0.651 0.021 -0.009 0.250
H9 C9 #8 C8 5 37 37 0 119.920 -0.651 0.004 -0.002 0.279
C10 C9 #8 H9 37 37 5 0 119.827 -0.744 0.022 -0.010 0.250
H9 C9 #8 C10 5 37 37 0 119.827 -0.744 0.004 -0.002 0.279
C9 C10 #9 C11 37 37 37 0 120.105 0.128 0.022 -0.003 -0.411
C11 C10 #9 C9 37 37 37 0 120.105 0.128 0.021 -0.003 -0.411
C9 C10 #9 H10 37 37 5 0 119.976 -0.595 0.022 -0.008 0.250
H10 C10 #9 C9 5 37 37 0 119.976 -0.595 0.004 -0.002 0.279
C11 C10 #9 H10 37 37 5 0 119.918 -0.653 0.021 -0.009 0.250
H10 C10 #9 C11 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279
C6 C11 #10 C10 37 37 37 0 119.460 -0.517 0.023 0.012 -0.411
C10 C11 #10 C6 37 37 37 0 119.460 -0.517 0.021 0.011 -0.411
C6 C11 #10 H11 37 37 5 0 121.186 0.615 0.023 0.009 0.250
H11 C11 #10 C6 5 37 37 0 121.186 0.615 0.005 0.002 0.279
C10 C11 #10 H11 37 37 5 0 119.354 -1.217 0.021 -0.016 0.250
H11 C11 #10 C10 5 37 37 0 119.354 -1.217 0.005 -0.004 0.279
C3 N1 #11 O1 64 45 32 0 116.438 -0.470 0.022 -0.008 0.300
O1 N1 #11 C3 32 45 64 0 116.438 -0.470 0.002 -0.001 0.300
C3 N1 #11 O2 64 45 32 0 116.382 -0.526 0.022 -0.009 0.300
O2 N1 #11 C3 32 45 64 0 116.382 -0.526 0.002 -0.001 0.300
O1 N1 #11 O2 32 45 32 0 127.031 -1.005 0.002 -0.001 0.300
O2 N1 #11 O1 32 45 32 0 127.031 -1.005 0.002 -0.001 0.300
C5 N2 #12 O3 63 45 32 0 115.994 -0.771 0.031 -0.018 0.300
O3 N2 #12 C5 32 45 63 0 115.994 -0.771 0.004 -0.003 0.300
C5 N2 #12 O4 63 45 32 0 118.270 1.505 0.031 0.035 0.300
O4 N2 #12 C5 32 45 63 0 118.270 1.505 0.003 0.003 0.300
O3 N2 #12 O4 32 45 32 0 125.734 -2.302 0.004 -0.008 0.300
O4 N2 #12 O3 32 45 32 0 125.734 -2.302 0.003 -0.005 0.300
C2 S1 #19 C5 63 44 63 0 92.385 3.890 0.001 0.007 0.591
C5 S1 #19 C2 63 44 63 0 92.385 3.890 -0.020 -0.113 0.591
C2 S2 #20 C6 63 18 37 0 106.369 3.634 0.031 0.084 0.300
C6 S2 #20 C2 37 18 63 0 106.369 3.634 -0.001 -0.002 0.300
C2 S2 #20 O5 63 18 32 0 106.492 3.280 0.031 0.075 0.300
O5 S2 #20 C2 32 18 63 0 106.492 3.280 -0.001 -0.002 0.300
C2 S2 #20 O6 63 18 32 0 104.090 0.878 0.031 0.020 0.300
O6 S2 #20 C2 32 18 63 0 104.090 0.878 -0.002 -0.001 0.300
C6 S2 #20 O5 37 18 32 0 108.223 2.943 -0.001 -0.001 0.300
O5 S2 #20 C6 32 18 37 0 108.223 2.943 -0.001 -0.002 0.300
C6 S2 #20 O6 37 18 32 0 109.771 4.491 -0.001 -0.002 0.300
O6 S2 #20 C6 32 18 37 0 109.771 4.491 -0.002 -0.006 0.300
O5 S2 #20 O6 32 18 32 0 120.911 -0.013 -0.001 0.000 0.404
O6 S2 #20 O5 32 18 32 0 120.911 -0.013 -0.002 0.000 0.404
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1118
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 S1 S2 #20 64 63 44 18 1.000 0.001 0.050
C3 C2 S2 S1 #19 64 63 18 44 -1.262 0.002 0.050
S1 C2 S2 C3 #2 44 63 18 64 1.046 0.001 0.050
C2 C3 C4 N1 #11 63 64 64 45 -0.132 0.000 0.040
C2 C3 N1 C4 #3 63 64 45 64 0.146 0.000 0.040
C4 C3 N1 C2 #1 64 64 45 63 -0.147 0.000 0.040
C3 C4 C5 H4 #21 64 64 63 5 0.763 0.000 0.006
C3 C4 H4 C5 #4 64 64 5 63 -0.865 0.000 0.006
C5 C4 H4 C3 #2 63 64 5 64 0.860 0.000 0.006
C4 C5 N2 S1 #19 64 63 45 44 -0.433 0.000 0.050
C4 C5 S1 N2 #12 64 63 44 45 0.377 0.000 0.050
N2 C5 S1 C4 #3 45 63 44 64 -0.405 0.000 0.050
C7 C6 C11 S2 #20 37 37 37 18 2.010 0.003 0.035
C7 C6 S2 C11 #10 37 37 18 37 -1.981 0.003 0.035
C11 C6 S2 C7 #6 37 37 18 37 2.000 0.003 0.035
C6 C7 C8 H7 #22 37 37 37 5 -0.821 0.000 0.015
C6 C7 H7 C8 #7 37 37 5 37 0.835 0.000 0.015
C8 C7 H7 C6 #5 37 37 5 37 -0.820 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.563 0.000 0.015
C7 C8 H8 C9 #8 37 37 5 37 0.564 0.000 0.015
C9 C8 H8 C7 #6 37 37 5 37 -0.562 0.000 0.015
C8 C9 C10 H9 #24 37 37 37 5 -0.593 0.000 0.015
C8 C9 H9 C10 #9 37 37 5 37 0.591 0.000 0.015
C10 C9 H9 C8 #7 37 37 5 37 -0.590 0.000 0.015
C9 C10 C11 H10 #25 37 37 37 5 -0.260 0.000 0.015
C9 C10 H10 C11 #10 37 37 5 37 0.260 0.000 0.015
C11 C10 H10 C9 #8 37 37 5 37 -0.260 0.000 0.015
C6 C11 C10 H11 #26 37 37 37 5 -0.210 0.000 0.015
C6 C11 H11 C10 #9 37 37 5 37 0.214 0.000 0.015
C10 C11 H11 C6 #5 37 37 5 37 -0.210 0.000 0.015
C3 N1 O1 O2 #14 64 45 32 32 -3.696 0.045 0.150
C3 N1 O2 O1 #13 64 45 32 32 3.694 0.045 0.150
O1 N1 O2 C3 #2 32 45 32 64 -4.146 0.057 0.150
C5 N2 O3 O4 #16 63 45 32 32 -0.442 0.001 0.150
C5 N2 O4 O3 #15 63 45 32 32 0.451 0.001 0.150
O3 N2 O4 C5 #4 32 45 32 63 -0.489 0.001 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1639
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 63 64 64 63 0 -2.299 0.011 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 63 64 64 5 0 178.628 0.004 0.000 7.000 0.000
C2 C3 #2 N1 #11 O1 63 64 45 32 0 49.969 1.055 0.000 1.800 0.000
C2 C3 #2 N1 #11 O2 63 64 45 32 0 -134.157 0.926 0.000 1.800 0.000
C2 S1 #19 C5 #4 C4 63 44 63 64 0 1.087 0.003 0.000 7.000 0.000
C2 S1 #19 C5 #4 N2 63 44 63 45 0 -179.351 0.001 0.000 7.000 0.000
C2 S2 #20 C6 #5 C7 63 18 37 37 0 -78.321 -1.215 0.000 -1.200 -0.300
C2 S2 #20 C6 #5 C11 63 18 37 37 0 103.970 -1.380 0.000 -1.200 -0.300
C3 C2 #1 S1 #19 C5 64 63 44 63 0 -2.387 0.012 0.000 7.000 0.000
C3 C2 #1 S2 #20 C6 64 63 18 37 0 -88.755 0.000 0.000 0.000 0.000
C3 C2 #1 S2 #20 O5 64 63 18 32 0 155.975 0.000 0.000 0.000 0.000
C3 C2 #1 S2 #20 O6 64 63 18 32 0 27.170 0.000 0.000 0.000 0.000
C3 C4 #3 C5 #4 N2 64 64 63 45 0 -179.066 0.002 0.000 7.000 0.000
C3 C4 #3 C5 #4 S1 64 64 63 44 0 0.464 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 S1 64 64 63 44 0 3.074 0.020 0.000 7.000 0.000
C4 C3 #2 C2 #1 S2 64 64 63 18 0 -175.574 0.042 0.000 7.000 0.000
C4 C3 #2 N1 #11 O1 64 64 45 32 0 -130.207 1.050 0.000 1.800 0.000
C4 C3 #2 N1 #11 O2 64 64 45 32 0 45.667 0.921 0.000 1.800 0.000
C4 C5 #4 N2 #12 O3 64 63 45 32 0 -1.040 0.001 0.000 1.800 0.000
C4 C5 #4 N2 #12 O4 64 63 45 32 0 178.458 0.001 0.000 1.800 0.000
C5 C4 #3 C3 #2 N1 63 64 64 45 0 177.860 0.010 0.000 7.000 0.000
C5 S1 #19 C2 #1 S2 63 44 63 18 0 176.493 0.026 0.000 7.000 0.000
C6 C7 #6 C8 #7 C9 37 37 37 37 0 0.540 0.001 0.000 7.000 0.000
C6 C7 #6 C8 #7 H8 37 37 37 5 0 179.889 0.000 0.000 7.000 0.000
C6 C11 #10 C10 #9 C9 37 37 37 37 0 -0.745 0.001 0.000 7.000 0.000
C6 C11 #10 C10 #9 H10 37 37 37 5 0 179.556 0.000 0.000 7.000 0.000
C6 S2 #20 C2 #1 S1 37 18 63 44 0 92.658 0.000 0.000 0.000 0.000
C7 C6 #5 C11 #10 C10 37 37 37 37 0 1.749 0.007 0.000 7.000 0.000
C7 C6 #5 C11 #10 H11 37 37 37 5 0 -178.496 0.005 0.000 7.000 0.000
C7 C6 #5 S2 #20 O5 37 37 18 32 0 35.771 -0.701 -0.173 -0.965 -0.610
C7 C6 #5 S2 #20 O6 37 37 18 32 0 169.643 -0.076 -0.173 -0.965 -0.610
C7 C8 #7 C9 #8 C10 37 37 37 37 0 0.450 0.000 0.000 7.000 0.000
C7 C8 #7 C9 #8 H9 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000
C8 C7 #6 C6 #5 C11 37 37 37 37 0 -1.648 0.006 0.000 7.000 0.000
C8 C7 #6 C6 #5 S2 37 37 37 18 0 -179.346 0.001 0.000 7.000 0.000
C8 C9 #8 C10 #9 C11 37 37 37 37 0 -0.348 0.000 0.000 7.000 0.000
C8 C9 #8 C10 #9 H10 37 37 37 5 0 179.352 0.001 0.000 7.000 0.000
C9 C8 #7 C7 #6 H7 37 37 37 5 0 -178.518 0.005 0.000 7.000 0.000
C9 C10 #9 C11 #10 H11 37 37 37 5 0 179.496 0.001 0.000 7.000 0.000
C10 C9 #8 C8 #7 H8 37 37 37 5 0 -178.901 0.003 0.000 7.000 0.000
C10 C11 #10 C6 #5 S2 37 37 37 18 0 179.425 0.001 0.000 7.000 0.000
C11 C6 #5 C7 #6 H7 37 37 37 5 0 177.392 0.014 0.000 7.000 0.000
C11 C6 #5 S2 #20 O5 37 37 18 32 0 -141.938 -0.815 -0.173 -0.965 -0.610
C11 C6 #5 S2 #20 O6 37 37 18 32 0 -8.066 -0.774 -0.173 -0.965 -0.610
C11 C10 #9 C9 #8 H9 37 37 37 5 0 -179.665 0.000 0.000 7.000 0.000
N1 C3 #2 C2 #1 S1 45 64 63 44 0 -177.083 0.018 0.000 7.000 0.000
N1 C3 #2 C2 #1 S2 45 64 63 18 0 4.268 0.039 0.000 7.000 0.000
N1 C3 #2 C4 #3 H4 45 64 64 5 0 -1.212 0.003 0.000 7.000 0.000
N2 C5 #4 C4 #3 H4 45 63 64 5 0 0.011 0.000 0.000 7.000 0.000
O3 N2 #12 C5 #4 S1 32 45 63 44 0 179.464 0.000 0.000 1.800 0.000
O4 N2 #12 C5 #4 S1 32 45 63 44 0 -1.038 0.001 0.000 1.800 0.000
O5 S2 #20 C2 #1 S1 32 18 63 44 0 -22.611 0.000 0.000 0.000 0.000
O6 S2 #20 C2 #1 S1 32 18 63 44 0 -151.416 0.000 0.000 0.000 0.000
S1 C5 #4 C4 #3 H4 44 63 64 5 0 179.542 0.000 0.000 7.000 0.000
S2 C6 #5 C7 #6 H7 18 37 37 5 0 -0.305 0.000 0.000 7.000 0.000
S2 C6 #5 C11 #10 H11 18 37 37 5 0 -0.821 0.001 0.000 7.000 0.000
H7 C7 #6 C8 #7 H8 5 37 37 5 0 0.832 0.001 0.000 7.000 0.000
H8 C8 #7 C9 #8 H9 5 37 37 5 0 0.415 0.000 0.000 7.000 0.000
H9 C9 #8 C10 #9 H10 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000
H10 C10 #9 C11 #10 H11 5 37 37 5 0 -0.203 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.7660
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
51.947 24.286 57.349 -33.063 28.667 -1.006
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #5 C3 #2 3.761 -0.013 0.262 -0.275 -0.046 4.193 0.068
C7 #6 C2 #1 3.505 0.167 0.602 -0.435 0.231 4.193 0.068
C7 #6 C3 #2 4.549 -0.056 0.024 -0.080 -0.856 4.193 0.068
C8 #7 C2 #1 4.746 -0.047 0.013 -0.060 0.228 4.193 0.068
C9 #8 C6 #5 2.782 4.140 6.047 -1.907 0.119 4.193 0.068
C10 #9 C7 #6 2.796 3.938 5.784 -1.845 1.969 4.193 0.068
C11 #10 C2 #1 3.769 -0.016 0.256 -0.272 0.215 4.193 0.068
C11 #10 C3 #2 4.330 -0.065 0.045 -0.110 -0.898 4.193 0.068
C11 #10 C8 #7 2.798 3.912 5.749 -1.837 1.967 4.193 0.068
N1 #11 C5 #4 3.687 -0.011 0.272 -0.284 7.687 4.115 0.069
N1 #11 C6 #5 4.044 -0.069 0.086 -0.155 -0.702 4.115 0.069
N1 #11 C11 #10 4.150 -0.069 0.062 -0.131 -11.397 4.115 0.069
N2 #12 C2 #1 3.875 -0.057 0.148 -0.205 -1.340 4.115 0.069
N2 #12 C3 #2 3.715 -0.022 0.248 -0.270 5.016 4.115 0.069
O1 #13 C2 #1 2.904 1.311 2.260 -0.949 0.964 3.955 0.064
O1 #13 C4 #3 3.478 0.019 0.316 -0.297 5.507 3.955 0.064
O1 #13 C5 #4 4.497 -0.043 0.012 -0.055 -4.557 3.955 0.064
O1 #13 C6 #5 3.464 0.027 0.332 -0.305 0.442 3.955 0.064
O1 #13 C10 #9 4.208 -0.057 0.029 -0.086 6.083 3.955 0.064
O1 #13 C11 #10 3.219 0.280 0.770 -0.490 7.923 3.955 0.064
O2 #14 C2 #1 3.443 0.039 0.356 -0.317 0.816 3.955 0.064
O2 #14 C4 #3 2.926 1.196 2.101 -0.905 6.528 3.955 0.064
O2 #14 C5 #4 4.214 -0.057 0.028 -0.085 -4.860 3.955 0.064
O3 #15 C3 #2 4.204 -0.057 0.029 -0.086 -3.207 3.955 0.064
O3 #15 C4 #3 2.804 1.980 3.167 -1.187 6.807 3.955 0.064
O4 #16 C2 #1 4.429 -0.046 0.015 -0.061 0.848 3.955 0.064
O4 #16 C4 #3 3.595 -0.027 0.212 -0.240 5.330 3.955 0.064
O5 #17 C3 #2 3.914 -0.064 0.074 -0.138 -3.227 3.955 0.064
O5 #17 C5 #4 4.551 -0.041 0.010 -0.051 -5.630 3.955 0.064
O5 #17 C7 #6 3.016 0.802 1.548 -0.746 7.921 3.955 0.064
O5 #17 C8 #7 4.373 -0.049 0.017 -0.067 7.320 3.955 0.064
O5 #17 C11 #10 3.811 -0.061 0.103 -0.164 6.290 3.955 0.064
O6 #18 C3 #2 3.137 0.442 1.020 -0.578 -4.013 3.955 0.064
O6 #18 C4 #3 4.498 -0.043 0.012 -0.055 7.119 3.955 0.064
O6 #18 C7 #6 3.909 -0.064 0.075 -0.139 6.134 3.955 0.064
O6 #18 C10 #9 4.362 -0.050 0.018 -0.068 7.339 3.955 0.064
O6 #18 C11 #10 2.970 0.986 1.807 -0.822 8.040 3.955 0.064
O6 #18 N1 #11 3.034 0.535 1.191 -0.657 -67.263 3.850 0.070
O6 #18 O1 #13 2.927 0.376 0.982 -0.606 37.705 3.620 0.076
O6 #18 O2 #14 3.796 -0.070 0.041 -0.112 29.186 3.620 0.076
S1 #19 C6 #5 3.846 -0.027 0.515 -0.542 0.046 4.286 0.134
S1 #19 C7 #6 3.920 -0.070 0.408 -0.478 1.004 4.286 0.134
S1 #19 C8 #7 5.138 -0.069 0.012 -0.081 0.768 4.286 0.134
S1 #19 C11 #10 5.034 -0.077 0.016 -0.093 0.784 4.286 0.134
S1 #19 N1 #11 3.950 -0.106 0.305 -0.411 -4.786 4.215 0.134
S1 #19 O1 #13 4.486 -0.093 0.034 -0.128 3.046 4.075 0.120
S1 #19 O2 #14 4.767 -0.070 0.015 -0.086 2.868 4.075 0.120
S1 #19 O3 #15 3.840 -0.100 0.254 -0.354 2.664 4.075 0.120
S1 #19 O4 #16 2.918 3.291 5.368 -2.077 3.490 4.075 0.120
S1 #19 O5 #17 3.023 2.152 3.811 -1.659 4.214 4.075 0.120
S1 #19 O6 #18 4.069 -0.120 0.122 -0.242 3.144 4.075 0.120
S2 #20 C4 #3 4.095 -0.133 0.136 -0.269 -12.357 4.100 0.133
S2 #20 C5 #4 4.182 -0.131 0.104 -0.234 9.682 4.100 0.133
S2 #20 C8 #7 4.038 -0.133 0.162 -0.295 -12.529 4.100 0.133
S2 #20 C9 #8 4.551 -0.100 0.034 -0.134 -14.842 4.100 0.133
S2 #20 C10 #9 4.045 -0.133 0.159 -0.291 -12.508 4.100 0.133
S2 #20 N1 #11 3.370 0.303 1.169 -0.865 95.952 4.013 0.139
S2 #20 O1 #13 3.298 0.136 0.853 -0.718 -70.707 3.830 0.136
S2 #20 O2 #14 4.368 -0.090 0.024 -0.114 -53.585 3.830 0.136
H4 #21 C2 #1 3.374 0.000 0.105 -0.105 -0.240 3.793 0.025
H4 #21 N1 #11 2.869 0.236 0.508 -0.272 12.297 3.667 0.028
H4 #21 N2 #12 2.857 0.252 0.532 -0.279 12.335 3.667 0.028
H4 #21 O2 #14 2.890 0.039 0.226 -0.187 -8.810 3.368 0.034
H4 #21 O3 #15 2.649 0.271 0.598 -0.327 -9.596 3.368 0.034
H4 #21 S1 #19 3.614 -0.026 0.127 -0.154 -0.816 3.929 0.044
H7 #22 C2 #1 3.458 -0.012 0.078 -0.090 -0.312 3.793 0.025
H7 #22 C9 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #22 C10 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H7 #22 C11 #10 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025
H7 #22 O5 #17 2.709 0.186 0.470 -0.283 -11.736 3.368 0.034
H7 #22 S1 #19 3.410 0.032 0.256 -0.224 -1.152 3.929 0.044
H7 #22 S2 #20 2.890 0.372 0.859 -0.487 17.421 3.643 0.054
H8 #23 C6 #5 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025
H8 #23 C10 #9 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025
H8 #23 C11 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H8 #23 H7 #22 2.474 0.057 0.199 -0.141 2.220 2.970 0.022
H9 #24 C6 #5 3.870 -0.024 0.019 -0.043 -0.114 3.793 0.025
H9 #24 C7 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 C11 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #24 H8 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H10 #25 C6 #5 3.398 -0.004 0.096 -0.101 -0.098 3.793 0.025
H10 #25 C7 #6 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025
H10 #25 C8 #7 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H10 #25 H9 #24 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H11 #26 C2 #1 3.916 -0.024 0.016 -0.040 -0.276 3.793 0.025
H11 #26 C7 #6 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025
H11 #26 C8 #7 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025
H11 #26 C9 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H11 #26 N1 #11 3.756 -0.027 0.020 -0.047 12.578 3.667 0.028
H11 #26 O1 #13 2.764 0.127 0.376 -0.249 -9.206 3.368 0.034
H11 #26 O6 #18 2.579 0.405 0.794 -0.389 -12.317 3.368 0.034
H11 #26 S2 #20 2.911 0.328 0.793 -0.465 17.296 3.643 0.054
H11 #26 H10 #25 2.471 0.059 0.202 -0.143 2.223 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH 981051410
New Structure Name/Conformational Index: DIPDAH10
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 6
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 3
SUBRING 2 has 2 PI electrons
PI PAIR ON SP2-N 6
SUBRING 3 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O41 #1 O=CN O21 #2 OC=N O11 #3 OR O31 #4 OR
O51 #5 OR N11 #6 NC=N N31 #7 N=C C11 #8 CR
C21 #9 C=N C41 #10 C=ON C51 #11 C=C C61 #12 C=C
C12 #13 CR C22 #14 CR C32 #15 CR C42 #16 CR
C52 #17 CR H11 #18 HC H21 #19 HC H31 #20 HC
H51 #21 HC H12 #22 HC H22 #23 HC H32 #24 HC
H42 #25 HC H52 #26 HC H520 #27 HC H322 #28 HOR
H522 #29 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O41 #1 7 O21 #2 6 O11 #3 6 O31 #4 6
O51 #5 6 N11 #6 40 N31 #7 9 C11 #8 1
C21 #9 3 C41 #10 3 C51 #11 2 C61 #12 2
C12 #13 1 C22 #14 1 C32 #15 1 C42 #16 1
C52 #17 1 H11 #18 5 H21 #19 5 H31 #20 5
H51 #21 5 H12 #22 5 H22 #23 5 H32 #24 5
H42 #25 5 H52 #26 5 H520 #27 5 H322 #28 21
H522 #29 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O41 #1 0.000 O21 #2 0.000 O11 #3 0.000 O31 #4 0.000
O51 #5 0.000 N11 #6 0.000 N31 #7 0.000 C11 #8 0.000
C21 #9 0.000 C41 #10 0.000 C51 #11 0.000 C61 #12 0.000
C12 #13 0.000 C22 #14 0.000 C32 #15 0.000 C42 #16 0.000
C52 #17 0.000 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000
H51 #21 0.000 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000
H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.000
H522 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O41 #1 -0.570 O21 #2 -0.430 O11 #3 -0.560 O31 #4 -0.680
O51 #5 -0.680 N11 #6 -0.519 N31 #7 -0.661 C11 #8 0.138
C21 #9 0.650 C41 #10 0.767 C51 #11 -0.136 C61 #12 -0.038
C12 #13 0.649 C22 #14 0.280 C32 #15 0.280 C42 #16 0.280
C52 #17 0.280 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000
H51 #21 0.150 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000
H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.400
H522 #29 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 7.20479
Bond Stretching 1.66363
Angle Bending 13.71498
Out-of-Plane Bending 0.00228
Stretch-Bend 0.36522
Bond Torsion
Rotatable Bonds 0.04871
Ring Bonds 18.58264
Total Torsion 18.63135
Nonbonded
vdW Repulsion 46.87946
vdW Attraction -30.41744
Net vdW 16.46203
Electrostatic -43.63470
RMS gradient = 3.52E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O41 #1 C41 #10 7 3 0 1.228 1.222 0.006 0.028 12.950
O21 #2 C21 #9 6 3 0 1.362 1.355 0.007 0.022 5.801
O21 #2 C22 #14 6 1 0 1.437 1.418 0.019 0.126 5.047
O11 #3 C12 #13 6 1 0 1.431 1.418 0.013 0.056 5.047
O11 #3 C42 #16 6 1 0 1.442 1.418 0.024 0.201 5.047
O31 #4 C32 #15 6 1 0 1.442 1.418 0.024 0.193 5.047
O31 #4 H322 #28 6 21 0 0.974 0.972 0.002 0.002 7.794
O51 #5 C52 #17 6 1 0 1.416 1.418 -0.002 0.001 5.047
O51 #5 H522 #29 6 21 0 0.974 0.972 0.002 0.001 7.794
N11 #6 C21 #9 40 3 0 1.365 1.370 -0.005 0.011 6.110
N11 #6 C61 #12 40 2 0 1.379 1.370 0.009 0.038 6.110
N11 #6 C12 #13 40 1 0 1.435 1.446 -0.011 0.046 4.922
N31 #7 C21 #9 9 3 0 1.285 1.290 -0.005 0.019 10.077
N31 #7 C41 #10 9 3 1 1.378 1.364 0.014 0.083 6.273
C11 #8 C61 #12 1 2 0 1.499 1.482 0.017 0.090 4.539
C11 #8 H11 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #8 H21 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #8 H31 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #10 C51 #11 3 2 1 1.497 1.468 0.029 0.256 4.565
C51 #11 C61 #12 2 2 0 1.343 1.333 0.010 0.069 9.505
C51 #11 H51 #21 2 5 0 1.082 1.083 -0.001 0.001 5.170
C12 #13 C22 #14 1 1 0 1.521 1.508 0.013 0.052 4.258
C12 #13 H12 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C22 #14 C32 #15 1 1 0 1.517 1.508 0.009 0.023 4.258
C22 #14 H22 #23 1 5 0 1.096 1.093 0.003 0.002 4.766
C32 #15 C42 #16 1 1 0 1.530 1.508 0.022 0.136 4.258
C32 #15 H32 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
C42 #16 C52 #17 1 1 0 1.534 1.508 0.026 0.194 4.258
C42 #16 H42 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C52 #17 H52 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
C52 #17 H520 #27 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.6636
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C21 O21 #2 C22 3 6 1 0 107.915 108.055 -0.140 0.000 0.923
C12 O11 #3 C42 1 6 1 0 109.067 106.926 2.141 0.119 1.197
C32 O31 #4 H322 1 6 21 0 109.177 106.503 2.674 0.122 0.793
C52 O51 #5 H522 1 6 21 0 108.069 106.503 1.566 0.042 0.793
C21 N11 #6 C61 3 40 2 0 119.501 121.660 -2.159 0.102 0.981
C21 N11 #6 C12 3 40 1 0 110.965 118.319 -7.354 1.255 1.007
C61 N11 #6 C12 2 40 1 0 129.529 118.873 10.656 2.299 0.998
C21 N31 #7 C41 3 9 3 1 116.606 111.488 5.118 0.667 1.204
C61 C11 #8 H11 2 1 5 0 110.605 110.292 0.313 0.001 0.632
C61 C11 #8 H21 2 1 5 0 111.826 110.292 1.534 0.032 0.632
C61 C11 #8 H31 2 1 5 0 110.562 110.292 0.270 0.001 0.632
H11 C11 #8 H21 5 1 5 0 107.533 108.836 -1.303 0.019 0.516
H11 C11 #8 H31 5 1 5 0 108.686 108.836 -0.150 0.000 0.516
H21 C11 #8 H31 5 1 5 0 107.495 108.836 -1.341 0.021 0.516
O21 C21 #9 N11 6 3 40 0 111.454 113.565 -2.111 0.136 1.371
O21 C21 #9 N31 6 3 9 0 121.159 119.478 1.681 0.078 1.275
N11 C21 #9 N31 40 3 9 0 127.384 128.078 -0.694 0.009 0.844
O41 C41 #10 N31 7 3 9 1 123.424 127.084 -3.660 0.346 1.147
O41 C41 #10 C51 7 3 2 1 117.824 122.623 -4.799 0.488 0.936
N31 C41 #10 C51 9 3 2 2 118.752 111.408 7.344 1.256 1.120
C41 C51 #11 C61 3 2 2 1 119.936 111.297 8.639 0.838 0.545
C41 C51 #11 H51 3 2 5 1 116.087 117.291 -1.204 0.016 0.487
C61 C51 #11 H51 2 2 5 0 123.976 121.004 2.972 0.101 0.535
N11 C61 #12 C11 40 2 1 0 120.071 118.515 1.556 0.052 0.982
N11 C61 #12 C51 40 2 2 0 117.812 126.830 -9.018 1.465 0.773
C11 C61 #12 C51 1 2 2 0 122.117 122.141 -0.024 0.000 0.672
O11 C12 #13 N11 6 1 40 0 112.546 110.779 1.767 0.093 1.371
O11 C12 #13 C22 6 1 1 0 109.615 108.133 1.482 0.047 0.992
O11 C12 #13 H12 6 1 5 0 108.419 108.577 -0.158 0.000 0.781
N11 C12 #13 C22 40 1 1 0 102.530 108.678 -6.148 0.976 1.130
N11 C12 #13 H12 40 1 5 0 111.961 109.870 2.091 0.068 0.719
C22 C12 #13 H12 1 1 5 0 111.712 110.549 1.163 0.019 0.636
O21 C22 #14 C12 6 1 1 0 106.945 108.133 -1.188 0.031 0.992
O21 C22 #14 C32 6 1 1 0 113.212 108.133 5.079 0.541 0.992
O21 C22 #14 H22 6 1 5 0 107.515 108.577 -1.062 0.019 0.781
C12 C22 #14 C32 1 1 1 0 104.391 109.608 -5.217 0.526 0.851
C12 C22 #14 H22 1 1 5 0 111.798 110.549 1.249 0.022 0.636
C32 C22 #14 H22 1 1 5 0 112.875 110.549 2.326 0.074 0.636
O31 C32 #15 C22 6 1 1 0 108.705 108.133 0.572 0.007 0.992
O31 C32 #15 C42 6 1 1 0 109.158 108.133 1.025 0.023 0.992
O31 C32 #15 H32 6 1 5 0 106.899 108.577 -1.678 0.049 0.781
C22 C32 #15 C42 1 1 1 0 105.485 109.608 -4.123 0.326 0.851
C22 C32 #15 H32 1 1 5 0 113.573 110.549 3.024 0.125 0.636
C42 C32 #15 H32 1 1 5 0 112.928 110.549 2.379 0.078 0.636
O11 C42 #16 C32 6 1 1 0 106.674 108.133 -1.459 0.047 0.992
O11 C42 #16 C52 6 1 1 0 110.359 108.133 2.226 0.106 0.992
O11 C42 #16 H42 6 1 5 0 106.088 108.577 -2.489 0.108 0.781
C32 C42 #16 C52 1 1 1 0 114.871 109.608 5.263 0.498 0.851
C32 C42 #16 H42 1 1 5 0 111.142 110.549 0.593 0.005 0.636
C52 C42 #16 H42 1 1 5 0 107.383 110.549 -3.166 0.143 0.636
O51 C52 #17 C42 6 1 1 0 111.855 108.133 3.722 0.293 0.992
O51 C52 #17 H52 6 1 5 0 107.843 108.577 -0.734 0.009 0.781
O51 C52 #17 H520 6 1 5 0 107.942 108.577 -0.635 0.007 0.781
C42 C52 #17 H52 1 1 5 0 109.919 110.549 -0.630 0.006 0.636
C42 C52 #17 H520 1 1 5 0 110.080 110.549 -0.469 0.003 0.636
H52 C52 #17 H520 5 1 5 0 109.125 108.836 0.289 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 13.7150
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C21 O21 #2 C22 3 6 1 0 107.915 -0.140 0.007 -0.001 0.252
C22 O21 #2 C21 1 6 3 0 107.915 -0.140 0.019 0.001 -0.153
C12 O11 #3 C42 1 6 1 0 109.067 2.141 0.013 0.021 0.309
C42 O11 #3 C12 1 6 1 0 109.067 2.141 0.024 0.040 0.309
C32 O31 #4 H322 1 6 21 0 109.177 2.674 0.024 0.041 0.256
H322 O31 #4 C32 21 6 1 0 109.177 2.674 0.002 0.002 0.143
C52 O51 #5 H522 1 6 21 0 108.069 1.566 -0.002 -0.002 0.256
H522 O51 #5 C52 21 6 1 0 108.069 1.566 0.002 0.001 0.143
C21 N11 #6 C61 3 40 2 0 119.501 -2.159 -0.005 0.008 0.300
C61 N11 #6 C21 2 40 3 0 119.501 -2.159 0.009 -0.015 0.300
C21 N11 #6 C12 3 40 1 0 110.965 -7.354 -0.005 0.028 0.300
C12 N11 #6 C21 1 40 3 0 110.965 -7.354 -0.011 0.062 0.300
C61 N11 #6 C12 2 40 1 0 129.529 10.656 0.009 0.075 0.300
C12 N11 #6 C61 1 40 2 0 129.529 10.656 -0.011 -0.090 0.300
C21 N31 #7 C41 3 9 3 1 116.606 5.118 -0.005 -0.020 0.300
C41 N31 #7 C21 3 9 3 1 116.606 5.118 0.014 0.053 0.300
C61 C11 #8 H11 2 1 5 0 110.605 0.313 0.017 0.003 0.234
H11 C11 #8 C61 5 1 2 0 110.605 0.313 0.002 0.000 0.088
C61 C11 #8 H21 2 1 5 0 111.826 1.534 0.017 0.015 0.234
H21 C11 #8 C61 5 1 2 0 111.826 1.534 0.002 0.001 0.088
C61 C11 #8 H31 2 1 5 0 110.562 0.270 0.017 0.003 0.234
H31 C11 #8 C61 5 1 2 0 110.562 0.270 0.002 0.000 0.088
H11 C11 #8 H21 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H21 C11 #8 H11 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115
H11 C11 #8 H31 5 1 5 0 108.686 -0.150 0.002 0.000 0.115
H31 C11 #8 H11 5 1 5 0 108.686 -0.150 0.002 0.000 0.115
H21 C11 #8 H31 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115
H31 C11 #8 H21 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115
O21 C21 #9 N11 6 3 40 0 111.454 -2.111 0.007 -0.012 0.300
N11 C21 #9 O21 40 3 6 0 111.454 -2.111 -0.005 0.008 0.300
O21 C21 #9 N31 6 3 9 0 121.159 1.681 0.007 0.009 0.300
N31 C21 #9 O21 9 3 6 0 121.159 1.681 -0.005 -0.007 0.300
N11 C21 #9 N31 40 3 9 0 127.384 -0.694 -0.005 0.002 0.260
N31 C21 #9 N11 9 3 40 0 127.384 -0.694 -0.005 0.006 0.680
O41 C41 #10 N31 7 3 9 2 123.424 -3.660 0.006 -0.015 0.300
N31 C41 #10 O41 9 3 7 2 123.424 -3.660 0.014 -0.038 0.300
O41 C41 #10 C51 7 3 2 1 117.824 -4.799 0.006 -0.053 0.794
C51 C41 #10 O41 2 3 7 1 117.824 -4.799 0.029 -0.074 0.214
N31 C41 #10 C51 9 3 2 3 118.752 7.344 0.014 0.076 0.300
C51 C41 #10 N31 2 3 9 3 118.752 7.344 0.029 0.159 0.300
C41 C51 #11 C61 3 2 2 2 119.936 8.639 0.029 0.070 0.112
C61 C51 #11 C41 2 2 3 2 119.936 8.639 0.010 0.034 0.155
C41 C51 #11 H51 3 2 5 1 116.087 -1.204 0.029 -0.023 0.264
H51 C51 #11 C41 5 2 3 1 116.087 -1.204 -0.001 0.001 0.156
C61 C51 #11 H51 2 2 5 0 123.976 2.972 0.010 0.016 0.207
H51 C51 #11 C61 5 2 2 0 123.976 2.972 -0.001 -0.002 0.157
N11 C61 #12 C11 40 2 1 0 120.071 1.556 0.009 0.011 0.300
C11 C61 #12 N11 1 2 40 0 120.071 1.556 0.017 0.020 0.300
N11 C61 #12 C51 40 2 2 0 117.812 -9.018 0.009 -0.083 0.390
C51 C61 #12 N11 2 2 40 0 117.812 -9.018 0.010 -0.067 0.289
C11 C61 #12 C51 1 2 2 0 122.117 -0.024 0.017 0.000 0.203
C51 C61 #12 C11 2 2 1 0 122.117 -0.024 0.010 0.000 0.207
O11 C12 #13 N11 6 1 40 0 112.546 1.767 0.013 0.017 0.300
N11 C12 #13 O11 40 1 6 0 112.546 1.767 -0.011 -0.015 0.300
O11 C12 #13 C22 6 1 1 0 109.615 1.482 0.013 0.020 0.417
C22 C12 #13 O11 1 1 6 0 109.615 1.482 0.013 0.009 0.173
O11 C12 #13 H12 6 1 5 0 108.419 -0.158 0.013 -0.002 0.436
H12 C12 #13 O11 5 1 6 0 108.419 -0.158 0.002 0.000 0.013
N11 C12 #13 C22 40 1 1 0 102.530 -6.148 -0.011 0.052 0.300
C22 C12 #13 N11 1 1 40 0 102.530 -6.148 0.013 -0.061 0.300
N11 C12 #13 H12 40 1 5 0 111.961 2.091 -0.011 -0.020 0.335
H12 C12 #13 N11 5 1 40 0 111.961 2.091 0.002 0.000 0.023
C22 C12 #13 H12 1 1 5 0 111.712 1.163 0.013 0.009 0.227
H12 C12 #13 C22 5 1 1 0 111.712 1.163 0.002 0.000 0.070
O21 C22 #14 C12 6 1 1 0 106.945 -1.188 0.019 -0.024 0.417
C12 C22 #14 O21 1 1 6 0 106.945 -1.188 0.013 -0.007 0.173
O21 C22 #14 C32 6 1 1 0 113.212 5.079 0.019 0.101 0.417
C32 C22 #14 O21 1 1 6 0 113.212 5.079 0.009 0.019 0.173
O21 C22 #14 H22 6 1 5 0 107.515 -1.062 0.019 -0.022 0.436
H22 C22 #14 O21 5 1 6 0 107.515 -1.062 0.003 0.000 0.013
C12 C22 #14 C32 1 1 1 0 104.391 -5.217 0.013 -0.036 0.206
C32 C22 #14 C12 1 1 1 0 104.391 -5.217 0.009 -0.024 0.206
C12 C22 #14 H22 1 1 5 0 111.798 1.249 0.013 0.009 0.227
H22 C22 #14 C12 5 1 1 0 111.798 1.249 0.003 0.001 0.070
C32 C22 #14 H22 1 1 5 0 112.875 2.326 0.009 0.012 0.227
H22 C22 #14 C32 5 1 1 0 112.875 2.326 0.003 0.001 0.070
O31 C32 #15 C22 6 1 1 0 108.705 0.572 0.024 0.014 0.417
C22 C32 #15 O31 1 1 6 0 108.705 0.572 0.009 0.002 0.173
O31 C32 #15 C42 6 1 1 0 109.158 1.025 0.024 0.025 0.417
C42 C32 #15 O31 1 1 6 0 109.158 1.025 0.022 0.010 0.173
O31 C32 #15 H32 6 1 5 0 106.899 -1.678 0.024 -0.043 0.436
H32 C32 #15 O31 5 1 6 0 106.899 -1.678 0.001 0.000 0.013
C22 C32 #15 C42 1 1 1 0 105.485 -4.123 0.009 -0.019 0.206
C42 C32 #15 C22 1 1 1 0 105.485 -4.123 0.022 -0.046 0.206
C22 C32 #15 H32 1 1 5 0 113.573 3.024 0.009 0.015 0.227
H32 C32 #15 C22 5 1 1 0 113.573 3.024 0.001 0.000 0.070
C42 C32 #15 H32 1 1 5 0 112.928 2.379 0.022 0.029 0.227
H32 C32 #15 C42 5 1 1 0 112.928 2.379 0.001 0.000 0.070
O11 C42 #16 C32 6 1 1 0 106.674 -1.459 0.024 -0.037 0.417
C32 C42 #16 O11 1 1 6 0 106.674 -1.459 0.022 -0.014 0.173
O11 C42 #16 C52 6 1 1 0 110.359 2.226 0.024 0.056 0.417
C52 C42 #16 O11 1 1 6 0 110.359 2.226 0.026 0.025 0.173
O11 C42 #16 H42 6 1 5 0 106.088 -2.489 0.024 -0.066 0.436
H42 C42 #16 O11 5 1 6 0 106.088 -2.489 0.003 0.000 0.013
C32 C42 #16 C52 1 1 1 0 114.871 5.263 0.022 0.059 0.206
C52 C42 #16 C32 1 1 1 0 114.871 5.263 0.026 0.070 0.206
C32 C42 #16 H42 1 1 5 0 111.142 0.593 0.022 0.007 0.227
H42 C42 #16 C32 5 1 1 0 111.142 0.593 0.003 0.000 0.070
C52 C42 #16 H42 1 1 5 0 107.383 -3.166 0.026 -0.047 0.227
H42 C42 #16 C52 5 1 1 0 107.383 -3.166 0.003 -0.002 0.070
O51 C52 #17 C42 6 1 1 0 111.855 3.722 -0.002 -0.006 0.417
C42 C52 #17 O51 1 1 6 0 111.855 3.722 0.026 0.042 0.173
O51 C52 #17 H52 6 1 5 0 107.843 -0.734 -0.002 0.001 0.436
H52 C52 #17 O51 5 1 6 0 107.843 -0.734 0.002 0.000 0.013
O51 C52 #17 H520 6 1 5 0 107.942 -0.635 -0.002 0.001 0.436
H520 C52 #17 O51 5 1 6 0 107.942 -0.635 0.002 0.000 0.013
C42 C52 #17 H52 1 1 5 0 109.919 -0.630 0.026 -0.009 0.227
H52 C52 #17 C42 5 1 1 0 109.919 -0.630 0.002 0.000 0.070
C42 C52 #17 H520 1 1 5 0 110.080 -0.469 0.026 -0.007 0.227
H520 C52 #17 C42 5 1 1 0 110.080 -0.469 0.002 0.000 0.070
H52 C52 #17 H520 5 1 5 0 109.125 0.289 0.002 0.000 0.115
H520 C52 #17 H52 5 1 5 0 109.125 0.289 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3652
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C21 N11 C61 C12 #13 3 40 2 1 0.756 0.000 -0.005
C21 N11 C12 C61 #12 3 40 1 2 -0.704 0.000 -0.005
C61 N11 C12 C21 #9 2 40 1 3 0.853 0.000 -0.005
O21 C21 N11 N31 #7 6 3 40 9 0.461 0.001 0.130
O21 C21 N31 N11 #6 6 3 9 40 -0.501 0.001 0.130
N11 C21 N31 O21 #2 40 3 9 6 0.540 0.001 0.130
O41 C41 N31 C51 #11 7 3 9 2 0.178 0.000 0.130
O41 C41 C51 N31 #7 7 3 2 9 -0.168 0.000 0.130
N31 C41 C51 O41 #1 9 3 2 7 0.169 0.000 0.130
C41 C51 C61 H51 #21 3 2 2 5 -0.268 0.000 0.012
C41 C51 H51 C61 #12 3 2 5 2 0.258 0.000 0.012
C61 C51 H51 C41 #10 2 2 5 3 -0.280 0.000 0.012
N11 C61 C11 C51 #11 40 2 1 2 -0.112 0.000 0.020
N11 C61 C51 C11 #8 40 2 2 1 0.110 0.000 0.020
C11 C61 C51 N11 #6 1 2 2 40 -0.114 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O41 C41 #10 N31 #7 C21 7 3 9 3 1 179.480 0.000 0.000 1.800 0.000
O41 C41 #10 C51 #11 C61 7 3 2 2 1 -179.928 0.000 0.362 1.978 0.000
O41 C41 #10 C51 #11 H51 7 3 2 5 1 -0.226 0.000 0.000 2.046 0.000
O21 C21 #9 N11 #6 C61 6 3 40 2 0 179.440 0.000 0.000 3.900 0.000
O21 C21 #9 N11 #6 C12 6 3 40 1 5 0.249 0.000 0.000 3.600 0.000
O21 C21 #9 N31 #7 C41 6 3 9 3 0 -179.425 0.002 0.000 16.000 0.000
O21 C22 #14 C12 #13 O11 6 1 1 6 0 -115.568 2.201 0.408 1.397 0.961
O21 C22 #14 C12 #13 N11 6 1 1 40 5 4.180 1.678 0.200 -0.800 1.500
O21 C22 #14 C12 #13 H12 6 1 1 5 0 124.237 0.865 -0.654 1.072 0.279
O21 C22 #14 C32 #15 O31 6 1 1 6 0 -143.167 1.192 0.408 1.397 0.961
O21 C22 #14 C32 #15 C42 6 1 1 1 0 99.876 1.777 -0.688 1.757 0.477
O21 C22 #14 C32 #15 H32 6 1 1 5 0 -24.314 -0.263 -0.654 1.072 0.279
O11 C12 #13 N11 #6 C21 6 1 40 3 0 114.924 0.246 0.000 0.000 0.250
O11 C12 #13 N11 #6 C61 6 1 40 2 0 -64.163 0.003 0.000 0.000 0.250
O11 C12 #13 C22 #14 C32 6 1 1 1 5 4.667 0.053 0.000 0.000 0.054
O11 C12 #13 C22 #14 H22 6 1 1 5 0 127.000 0.823 -0.654 1.072 0.279
O11 C42 #16 C32 #15 O31 6 1 1 6 0 -94.382 2.167 0.408 1.397 0.961
O11 C42 #16 C32 #15 C22 6 1 1 1 5 22.268 0.038 0.000 0.000 0.054
O11 C42 #16 C32 #15 H32 6 1 1 5 0 146.862 0.429 -0.654 1.072 0.279
O11 C42 #16 C52 #17 O51 6 1 1 6 0 -72.577 1.637 0.408 1.397 0.961
O11 C42 #16 C52 #17 H52 6 1 1 5 0 167.655 0.070 -0.654 1.072 0.279
O11 C42 #16 C52 #17 H520 6 1 1 5 0 47.423 0.062 -0.654 1.072 0.279
O31 C32 #15 C22 #14 C12 6 1 1 1 0 100.892 1.783 -0.688 1.757 0.477
O31 C32 #15 C22 #14 H22 6 1 1 5 0 -20.732 -0.294 -0.654 1.072 0.279
O31 C32 #15 C42 #16 C52 6 1 1 1 0 142.993 0.891 -0.688 1.757 0.477
O31 C32 #15 C42 #16 H42 6 1 1 5 0 20.831 -0.293 -0.654 1.072 0.279
O51 C52 #17 C42 #16 C32 6 1 1 1 0 48.043 0.443 -0.688 1.757 0.477
O51 C52 #17 C42 #16 H42 6 1 1 5 0 172.216 0.028 -0.654 1.072 0.279
N11 C21 #9 O21 #2 C22 40 3 6 1 5 2.603 0.007 0.000 3.600 0.000
N11 C21 #9 N31 #7 C41 40 3 9 3 0 1.206 0.007 0.000 16.000 0.000
N11 C61 #12 C11 #8 H11 40 2 1 5 0 63.003 0.000 0.000 0.000 0.000
N11 C61 #12 C11 #8 H21 40 2 1 5 0 -177.178 0.000 0.000 0.000 0.000
N11 C61 #12 C11 #8 H31 40 2 1 5 0 -57.435 0.000 0.000 0.000 0.000
N11 C61 #12 C51 #11 C41 40 2 2 3 0 -0.170 0.000 0.000 12.000 0.000
N11 C61 #12 C51 #11 H51 40 2 2 5 0 -179.847 0.000 0.000 12.000 0.000
N11 C12 #13 O11 #3 C42 40 1 6 1 0 -103.860 0.166 0.000 0.000 0.200
N11 C12 #13 C22 #14 C32 40 1 1 1 0 124.415 0.296 0.000 0.000 0.300
N11 C12 #13 C22 #14 H22 40 1 1 5 0 -113.252 0.291 0.000 0.000 0.300
N31 C21 #9 O21 #2 C22 9 3 6 1 0 -176.859 0.017 0.000 5.500 0.000
N31 C21 #9 N11 #6 C61 9 3 40 2 0 -1.140 0.002 0.000 3.900 0.000
N31 C21 #9 N11 #6 C12 9 3 40 1 0 179.669 0.000 0.000 3.900 0.000
N31 C41 #10 C51 #11 C61 9 3 2 2 1 0.264 0.777 0.296 1.514 0.481
N31 C41 #10 C51 #11 H51 9 3 2 5 1 179.966 0.000 -0.290 1.519 -0.470
C11 C61 #12 N11 #6 C21 1 2 40 3 0 -179.340 0.000 0.000 3.700 0.000
C11 C61 #12 N11 #6 C12 1 2 40 1 0 -0.319 0.000 0.000 3.700 0.000
C11 C61 #12 C51 #11 C41 1 2 2 3 0 179.701 0.000 0.000 12.000 0.000
C11 C61 #12 C51 #11 H51 1 2 2 5 0 0.024 0.000 0.000 12.000 0.000
C21 O21 #2 C22 #14 C12 3 6 1 1 5 -4.235 0.394 0.000 -0.200 0.400
C21 O21 #2 C22 #14 C32 3 6 1 1 0 -118.651 0.177 -0.547 0.000 0.320
C21 O21 #2 C22 #14 H22 3 6 1 5 0 115.978 -0.140 0.572 0.000 -0.304
C21 N11 #6 C61 #12 C51 3 40 2 2 0 0.534 0.000 0.000 3.700 0.000
C21 N11 #6 C12 #13 C22 3 40 1 1 5 -2.762 0.295 0.000 0.000 0.297
C21 N11 #6 C12 #13 H12 3 40 1 5 0 -122.646 0.249 0.000 0.000 0.250
C21 N31 #7 C41 #10 C51 3 9 3 2 1 -0.722 0.000 0.000 1.800 0.000
C51 C61 #12 N11 #6 C12 2 2 40 1 0 179.554 0.000 0.000 3.700 0.000
C51 C61 #12 C11 #8 H11 2 2 1 5 0 -116.865 -0.720 0.501 -0.410 -0.535
C51 C61 #12 C11 #8 H21 2 2 1 5 0 2.955 -0.032 0.501 -0.410 -0.535
C51 C61 #12 C11 #8 H31 2 2 1 5 0 122.697 -0.708 0.501 -0.410 -0.535
C61 N11 #6 C12 #13 C22 2 40 1 1 0 178.151 0.001 0.000 0.000 0.250
C61 N11 #6 C12 #13 H12 2 40 1 5 0 58.267 0.001 0.000 0.000 0.250
C12 O11 #3 C42 #16 C32 1 6 1 1 5 -19.793 -0.422 0.000 0.243 -0.596
C12 O11 #3 C42 #16 C52 1 6 1 1 0 105.617 1.104 -0.681 0.755 0.755
C12 O11 #3 C42 #16 H42 1 6 1 5 0 -138.364 0.661 0.571 0.319 0.570
C12 C22 #14 C32 #15 C42 1 1 1 1 5 -16.065 1.038 0.144 -0.547 1.126
C12 C22 #14 C32 #15 H32 1 1 1 5 0 -140.255 0.013 0.639 -0.630 0.264
C22 C12 #13 O11 #3 C42 1 1 6 1 5 9.552 -0.553 0.000 0.243 -0.596
C22 C32 #15 O31 #4 H322 1 1 6 21 0 -72.722 0.272 0.000 0.270 0.237
C22 C32 #15 C42 #16 C52 1 1 1 1 0 -100.357 0.953 0.103 0.681 0.332
C22 C32 #15 C42 #16 H42 1 1 1 5 0 137.480 0.009 0.639 -0.630 0.264
C32 C22 #14 C12 #13 H12 1 1 1 5 0 -115.528 -0.071 0.639 -0.630 0.264
C32 C42 #16 C52 #17 H52 1 1 1 5 0 -71.725 -0.124 0.639 -0.630 0.264
C32 C42 #16 C52 #17 H520 1 1 1 5 0 168.043 0.005 0.639 -0.630 0.264
C42 O11 #3 C12 #13 H12 1 6 1 5 0 131.735 0.791 0.571 0.319 0.570
C42 C32 #15 O31 #4 H322 1 1 6 21 0 41.862 0.170 0.000 0.270 0.237
C42 C32 #15 C22 #14 H22 1 1 1 5 0 -137.689 0.009 0.639 -0.630 0.264
C42 C52 #17 O51 #5 H522 1 1 6 21 0 176.325 0.003 0.000 0.270 0.237
C52 C42 #16 C32 #15 H32 1 1 1 5 0 24.238 0.676 0.639 -0.630 0.264
H12 C12 #13 C22 #14 H22 5 1 1 5 0 6.805 0.568 0.284 -1.386 0.314
H22 C22 #14 C32 #15 H32 5 1 1 5 0 98.121 -1.015 0.284 -1.386 0.314
H32 C32 #15 O31 #4 H322 5 1 6 21 0 164.312 0.046 0.596 -0.276 0.346
H32 C32 #15 C42 #16 H42 5 1 1 5 0 -97.925 -1.017 0.284 -1.386 0.314
H42 C42 #16 C52 #17 H52 5 1 1 5 0 52.448 -0.630 0.284 -1.386 0.314
H42 C42 #16 C52 #17 H520 5 1 1 5 0 -67.784 -0.979 0.284 -1.386 0.314
H52 C52 #17 O51 #5 H522 5 1 6 21 0 -62.695 0.218 0.596 -0.276 0.346
H520 C52 #17 O51 #5 H522 5 1 6 21 0 55.080 0.289 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 18.6314
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-27.124 16.462 46.879 -30.417 -43.635 0.049
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O11 #3 O21 #2 3.341 -0.061 0.169 -0.230 17.686 3.558 0.076
O31 #4 O21 #2 3.602 -0.076 0.065 -0.141 19.941 3.558 0.076
O31 #4 O11 #3 3.145 0.012 0.353 -0.341 29.686 3.558 0.076
O51 #5 O21 #2 2.953 0.221 0.733 -0.512 32.332 3.558 0.076
O51 #5 O11 #3 3.010 0.137 0.590 -0.453 30.994 3.558 0.076
N11 #6 O41 #1 3.960 -0.061 0.031 -0.092 24.500 3.717 0.070
N11 #6 O51 #5 3.135 0.164 0.614 -0.449 36.798 3.742 0.071
N31 #7 O51 #5 3.484 -0.062 0.146 -0.208 42.231 3.682 0.073
C11 #8 O11 #3 3.238 0.075 0.442 -0.366 -7.816 3.771 0.068
C11 #8 N31 #7 4.328 -0.050 0.016 -0.066 -6.930 3.867 0.069
C21 #9 O41 #1 3.411 -0.021 0.233 -0.255 -26.659 3.776 0.066
C21 #9 O11 #3 3.301 0.045 0.380 -0.335 -27.051 3.799 0.067
C21 #9 O51 #5 2.925 0.728 1.458 -0.730 -49.330 3.799 0.067
C21 #9 C11 #8 3.746 -0.058 0.137 -0.195 5.894 3.961 0.068
C41 #10 O21 #2 3.542 -0.050 0.162 -0.212 -22.857 3.799 0.067
C41 #10 O51 #5 4.141 -0.054 0.022 -0.076 -41.299 3.799 0.067
C41 #10 N11 #6 2.735 2.686 4.153 -1.467 -35.590 3.938 0.070
C41 #10 C11 #8 3.863 -0.066 0.093 -0.160 6.743 3.961 0.068
C51 #11 O21 #2 4.032 -0.061 0.046 -0.107 4.744 3.936 0.063
C51 #11 O11 #3 4.345 -0.048 0.017 -0.065 5.737 3.936 0.063
C51 #11 O51 #5 4.313 -0.050 0.019 -0.069 7.018 3.936 0.063
C51 #11 C21 #9 2.678 4.681 6.742 -2.061 -8.046 4.095 0.067
C61 #12 O41 #1 3.545 -0.022 0.211 -0.233 1.508 3.916 0.061
C61 #12 O21 #2 3.544 -0.017 0.232 -0.248 1.138 3.936 0.063
C61 #12 O11 #3 3.137 0.397 0.944 -0.547 1.672 3.936 0.063
C61 #12 O51 #5 3.877 -0.062 0.076 -0.138 2.196 3.936 0.063
C61 #12 N31 #7 2.830 2.177 3.447 -1.271 2.184 4.015 0.066
C12 #13 O31 #4 3.217 0.094 0.475 -0.381 -33.644 3.771 0.068
C12 #13 O51 #5 3.320 0.018 0.329 -0.312 -43.499 3.771 0.068
C12 #13 N31 #7 3.555 -0.041 0.199 -0.240 -29.639 3.867 0.069
C12 #13 C11 #8 3.050 0.676 1.387 -0.711 7.208 3.938 0.068
C12 #13 C41 #10 4.144 -0.063 0.038 -0.101 39.399 3.961 0.068
C12 #13 C51 #11 3.713 -0.031 0.213 -0.244 -5.825 4.075 0.067
C22 #14 O51 #5 3.239 0.075 0.440 -0.366 -19.225 3.771 0.068
C22 #14 N31 #7 3.490 -0.021 0.249 -0.271 -13.022 3.867 0.069
C22 #14 C11 #8 4.486 -0.045 0.012 -0.058 2.833 3.938 0.068
C22 #14 C41 #10 4.508 -0.045 0.013 -0.058 15.638 3.961 0.068
C22 #14 C51 #11 4.566 -0.048 0.015 -0.063 -2.732 4.075 0.067
C22 #14 C61 #12 3.671 -0.018 0.244 -0.263 -0.716 4.075 0.067
C32 #15 O51 #5 2.920 0.677 1.389 -0.712 -15.964 3.771 0.068
C32 #15 N11 #6 3.366 0.074 0.447 -0.373 -10.598 3.914 0.070
C32 #15 C21 #9 3.373 0.100 0.485 -0.385 13.242 3.961 0.068
C32 #15 C61 #12 4.641 -0.044 0.012 -0.057 -0.757 4.075 0.067
C42 #16 O21 #2 3.285 0.039 0.373 -0.333 -8.991 3.771 0.068
C42 #16 N11 #6 3.239 0.216 0.694 -0.478 -11.007 3.914 0.070
C42 #16 C21 #9 3.668 -0.046 0.178 -0.224 16.255 3.961 0.068
C42 #16 C61 #12 4.212 -0.064 0.043 -0.107 -0.833 4.075 0.067
C52 #17 O21 #2 3.678 -0.067 0.093 -0.160 -10.724 3.771 0.068
C52 #17 O31 #4 3.719 -0.068 0.081 -0.149 -12.583 3.771 0.068
C52 #17 N11 #6 3.633 -0.049 0.178 -0.227 -13.105 3.914 0.070
C52 #17 C21 #9 3.830 -0.065 0.104 -0.169 15.575 3.961 0.068
C52 #17 C61 #12 4.383 -0.057 0.026 -0.082 -0.801 4.075 0.067
C52 #17 C12 #13 3.303 0.152 0.577 -0.425 13.499 3.938 0.068
C52 #17 C22 #14 3.385 0.072 0.435 -0.363 5.684 3.938 0.068
H11 #18 O11 #3 2.754 0.107 0.347 -0.240 0.000 3.325 0.035
H11 #18 N11 #6 2.828 0.202 0.469 -0.266 0.000 3.563 0.030
H11 #18 C51 #11 3.186 0.054 0.206 -0.153 0.000 3.793 0.025
H11 #18 C12 #13 3.070 0.039 0.197 -0.158 0.000 3.599 0.028
H21 #19 N11 #6 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030
H21 #19 C51 #11 2.624 0.987 1.517 -0.530 0.000 3.793 0.025
H31 #20 O11 #3 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H31 #20 N11 #6 2.791 0.250 0.540 -0.290 0.000 3.563 0.030
H31 #20 C51 #11 3.217 0.041 0.184 -0.143 0.000 3.793 0.025
H31 #20 C12 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H51 #21 O41 #1 2.548 0.345 0.717 -0.372 -8.197 3.280 0.036
H51 #21 N11 #6 3.346 -0.024 0.066 -0.090 -5.711 3.563 0.030
H51 #21 N31 #7 3.419 -0.031 0.040 -0.071 -7.117 3.489 0.031
H51 #21 C11 #8 2.770 0.307 0.613 -0.307 1.831 3.599 0.028
H51 #21 C21 #9 3.755 -0.026 0.018 -0.044 8.508 3.633 0.027
H51 #21 H21 #19 2.449 0.072 0.223 -0.151 0.000 2.970 0.022
H12 #22 O21 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035
H12 #22 O31 #4 3.542 -0.031 0.016 -0.047 0.000 3.325 0.035
H12 #22 C11 #8 3.052 0.047 0.211 -0.164 0.000 3.599 0.028
H12 #22 C21 #9 3.081 0.046 0.206 -0.160 0.000 3.633 0.027
H12 #22 C61 #12 2.905 0.288 0.565 -0.277 0.000 3.793 0.025
H12 #22 C32 #15 3.129 0.018 0.158 -0.140 0.000 3.599 0.028
H12 #22 C42 #16 3.143 0.014 0.150 -0.136 0.000 3.599 0.028
H12 #22 H31 #20 2.611 0.006 0.106 -0.100 0.000 2.970 0.022
H22 #23 O11 #3 3.209 -0.034 0.055 -0.089 0.000 3.325 0.035
H22 #23 O31 #4 2.468 0.630 1.116 -0.486 0.000 3.325 0.035
H22 #23 N11 #6 3.023 0.049 0.222 -0.173 0.000 3.563 0.030
H22 #23 C21 #9 2.956 0.120 0.330 -0.210 0.000 3.633 0.027
H22 #23 C42 #16 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H22 #23 H12 #22 2.336 0.169 0.374 -0.205 0.000 2.970 0.022
H32 #24 O21 #2 2.586 0.329 0.689 -0.360 0.000 3.325 0.035
H32 #24 O11 #3 3.297 -0.035 0.039 -0.075 0.000 3.325 0.035
H32 #24 O51 #5 2.790 0.079 0.300 -0.221 0.000 3.325 0.035
H32 #24 C21 #9 3.648 -0.027 0.026 -0.053 0.000 3.633 0.027
H32 #24 C12 #13 3.300 -0.016 0.083 -0.099 0.000 3.599 0.028
H32 #24 C52 #17 2.676 0.490 0.873 -0.383 0.000 3.599 0.028
H32 #24 H22 #23 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022
H42 #25 O31 #4 2.459 0.657 1.154 -0.497 0.000 3.325 0.035
H42 #25 O51 #5 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035
H42 #25 C12 #13 3.157 0.010 0.142 -0.132 0.000 3.599 0.028
H42 #25 C22 #14 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028
H42 #25 H32 #24 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022
H52 #26 O11 #3 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035
H52 #26 C32 #15 2.931 0.120 0.333 -0.213 0.000 3.599 0.028
H52 #26 H32 #24 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022
H52 #26 H42 #25 2.415 0.095 0.260 -0.165 0.000 2.970 0.022
H520 #27 O11 #3 2.611 0.284 0.622 -0.338 0.000 3.325 0.035
H520 #27 C12 #13 3.698 -0.027 0.020 -0.047 0.000 3.599 0.028
H520 #27 C32 #15 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028
H520 #27 H42 #25 2.519 0.036 0.162 -0.126 0.000 2.970 0.022
H322 #28 C12 #13 3.051 -0.024 0.081 -0.105 27.806 3.276 0.033
H322 #28 C22 #14 2.679 0.131 0.375 -0.244 10.221 3.276 0.033
H322 #28 C42 #16 2.465 0.492 0.909 -0.417 11.090 3.276 0.033
H322 #28 H22 #23 2.691 -0.020 0.034 -0.054 0.000 2.792 0.021
H322 #28 H32 #24 2.849 -0.021 0.016 -0.037 0.000 2.792 0.021
H322 #28 H42 #25 2.296 0.075 0.226 -0.151 0.000 2.792 0.021
H522 #29 C21 #9 3.602 -0.026 0.010 -0.037 23.644 3.299 0.033
H522 #29 C42 #16 3.279 -0.033 0.033 -0.066 8.378 3.276 0.033
H522 #29 H52 #26 2.297 0.074 0.224 -0.150 0.000 2.792 0.021
H522 #29 H520 #27 2.250 0.110 0.282 -0.172 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H 981051410
New Structure Name/Conformational Index: DIPDIP10
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N7 #1 NIM+ N8 #2 NIM+ N9 #3 NGD+ N10 #4 NR+
C13 #5 CIM+ C14 #6 C5 C15 #7 C5 C16 #8 CR
C17 #9 CR H5 #10 HIM+ H6 #11 HIM+ H7 #12 HGD+
H8 #13 HGD+ H9 #14 HC H10 #15 HC H11 #16 HC
H14 #17 HNR+ H15 #18 HNR+ H16 #19 HNR+ H17 #20 HC
H18 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N7 #1 81 N8 #2 81 N9 #3 56 N10 #4 34
C13 #5 80 C14 #6 78 C15 #7 78 C16 #8 1
C17 #9 1 H5 #10 36 H6 #11 36 H7 #12 36
H8 #13 36 H9 #14 5 H10 #15 5 H11 #16 5
H14 #17 36 H15 #18 36 H16 #19 36 H17 #20 5
H18 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N7 #1 0.333 N8 #2 0.333 N9 #3 0.333 N10 #4 1.000
C13 #5 0.000 C14 #6 0.000 C15 #7 0.000 C16 #8 0.000
C17 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000
H8 #13 0.000 H9 #14 0.000 H10 #15 0.000 H11 #16 0.000
H14 #17 0.000 H15 #18 0.000 H16 #19 0.000 H17 #20 0.000
H18 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N7 #1 -0.867 N8 #2 -0.867 N9 #3 -0.837 N10 #4 -0.853
C13 #5 1.070 C14 #6 0.200 C15 #7 0.182 C16 #8 0.168
C17 #9 0.503 H5 #10 0.450 H6 #11 0.450 H7 #12 0.450
H8 #13 0.450 H9 #14 0.150 H10 #15 0.000 H11 #16 0.000
H14 #17 0.450 H15 #18 0.450 H16 #19 0.450 H17 #20 0.000
H18 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -35.68079
Bond Stretching 1.27066
Angle Bending 3.82157
Out-of-Plane Bending 0.09093
Stretch-Bend 0.30099
Bond Torsion
Rotatable Bonds -1.64736
Ring Bonds 0.21422
Total Torsion -1.43314
Nonbonded
vdW Repulsion 10.61737
vdW Attraction -8.97659
Net vdW 1.64079
Electrostatic -41.37259
RMS gradient = 4.48E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N7 #1 C13 #5 81 80 0 1.325 1.335 -0.010 0.063 8.237
N7 #1 C15 #7 81 78 0 1.394 1.381 0.013 0.060 5.046
N7 #1 H5 #10 81 36 0 1.016 1.016 0.000 0.000 6.980
N8 #2 C13 #5 81 80 0 1.318 1.335 -0.017 0.188 8.237
N8 #2 C14 #6 81 78 0 1.375 1.381 -0.006 0.016 5.046
N8 #2 H6 #11 81 36 0 1.016 1.016 0.000 0.000 6.980
N9 #3 C13 #5 56 80 0 1.324 1.357 -0.033 0.558 6.470
N9 #3 H7 #12 56 36 0 1.014 1.017 -0.003 0.005 6.490
N9 #3 H8 #13 56 36 0 1.013 1.017 -0.004 0.009 6.490
N10 #4 C17 #9 34 1 0 1.490 1.480 0.010 0.028 3.844
N10 #4 H14 #17 34 36 0 1.034 1.028 0.006 0.016 6.163
N10 #4 H15 #18 34 36 0 1.032 1.028 0.004 0.007 6.163
N10 #4 H16 #19 34 36 0 1.029 1.028 0.001 0.000 6.163
C14 #6 C15 #7 78 78 0 1.378 1.374 0.004 0.006 5.573
C14 #6 H9 #14 78 5 0 1.077 1.080 -0.003 0.003 5.506
C15 #7 C16 #8 78 1 0 1.487 1.465 0.022 0.152 4.593
C16 #8 C17 #9 1 1 0 1.531 1.508 0.023 0.151 4.258
C16 #8 H10 #15 1 5 0 1.097 1.093 0.004 0.005 4.766
C16 #8 H11 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C17 #9 H17 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C17 #9 H18 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.2707
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C13 N7 #1 C15 80 81 78 0 110.888 110.556 0.332 0.002 0.957
C13 N7 #1 H5 80 81 36 0 122.338 124.787 -2.449 0.077 0.575
C15 N7 #1 H5 78 81 36 0 126.468 124.658 1.810 0.041 0.578
C13 N8 #2 C14 80 81 78 0 110.508 110.556 -0.048 0.000 0.957
C13 N8 #2 H6 80 81 36 0 124.153 124.787 -0.634 0.005 0.575
C14 N8 #2 H6 78 81 36 0 125.181 124.658 0.523 0.003 0.578
C13 N9 #3 H7 80 56 36 0 121.088 120.000 1.088 0.016 0.625
C13 N9 #3 H8 80 56 36 0 122.052 120.000 2.052 0.057 0.625
H7 N9 #3 H8 36 56 36 0 116.835 117.534 -0.699 0.005 0.450
C17 N10 #4 H14 1 34 36 0 109.849 111.206 -1.357 0.023 0.576
C17 N10 #4 H15 1 34 36 0 112.956 111.206 1.750 0.038 0.576
C17 N10 #4 H16 1 34 36 0 114.458 111.206 3.252 0.130 0.576
H14 N10 #4 H15 36 34 36 0 104.976 107.787 -2.811 0.102 0.578
H14 N10 #4 H16 36 34 36 0 105.607 107.787 -2.180 0.061 0.578
H15 N10 #4 H16 36 34 36 0 108.324 107.787 0.537 0.004 0.578
N7 C13 #5 N8 81 80 81 0 107.130 108.609 -1.479 0.058 1.205
N7 C13 #5 N9 81 80 56 0 126.541 126.038 0.503 0.006 1.003
N8 C13 #5 N9 81 80 56 0 126.329 126.038 0.291 0.002 1.003
N8 C14 #6 C15 81 78 78 0 106.908 105.130 1.778 0.089 1.302
N8 C14 #6 H9 81 78 5 0 118.127 109.881 8.246 0.761 0.542
C15 C14 #6 H9 78 78 5 0 134.952 128.000 6.952 0.550 0.546
N7 C15 #7 C14 81 78 78 0 104.446 105.130 -0.684 0.013 1.302
N7 C15 #7 C16 81 78 1 0 123.591 121.477 2.114 0.090 0.938
C14 C15 #7 C16 78 78 1 0 131.843 130.960 0.883 0.013 0.744
C15 C16 #8 C17 78 1 1 0 114.245 109.850 4.395 0.415 1.012
C15 C16 #8 H10 78 1 5 0 106.433 109.078 -2.645 0.100 0.640
C15 C16 #8 H11 78 1 5 0 109.308 109.078 0.230 0.001 0.640
C17 C16 #8 H10 1 1 5 0 108.585 110.549 -1.964 0.055 0.636
C17 C16 #8 H11 1 1 5 0 110.955 110.549 0.406 0.002 0.636
H10 C16 #8 H11 5 1 5 0 106.965 108.836 -1.871 0.040 0.516
N10 C17 #9 C16 34 1 1 0 112.707 106.493 6.214 0.955 1.179
N10 C17 #9 H17 34 1 5 0 106.884 106.224 0.660 0.008 0.872
N10 C17 #9 H18 34 1 5 0 105.181 106.224 -1.043 0.021 0.872
C16 C17 #9 H17 1 1 5 0 112.797 110.549 2.248 0.069 0.636
C16 C17 #9 H18 1 1 5 0 109.897 110.549 -0.652 0.006 0.636
H17 C17 #9 H18 5 1 5 0 109.028 108.836 0.192 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 3.8216
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C13 N7 #1 C15 80 81 78 0 110.888 0.332 -0.010 -0.004 0.419
C15 N7 #1 C13 78 81 80 0 110.888 0.332 0.013 0.004 0.366
C13 N7 #1 H5 80 81 36 0 122.338 -2.449 -0.010 0.027 0.422
H5 N7 #1 C13 36 81 80 0 122.338 -2.449 0.000 0.000 0.018
C15 N7 #1 H5 78 81 36 0 126.468 1.810 0.013 0.022 0.368
H5 N7 #1 C15 36 81 78 0 126.468 1.810 0.000 0.000 0.021
C13 N8 #2 C14 80 81 78 0 110.508 -0.048 -0.017 0.001 0.419
C14 N8 #2 C13 78 81 80 0 110.508 -0.048 -0.006 0.000 0.366
C13 N8 #2 H6 80 81 36 0 124.153 -0.634 -0.017 0.012 0.422
H6 N8 #2 C13 36 81 80 0 124.153 -0.634 0.000 0.000 0.018
C14 N8 #2 H6 78 81 36 0 125.181 0.523 -0.006 -0.003 0.368
H6 N8 #2 C14 36 81 78 0 125.181 0.523 0.000 0.000 0.021
C13 N9 #3 H7 80 56 36 0 121.088 1.088 -0.033 -0.027 0.300
H7 N9 #3 C13 36 56 80 0 121.088 1.088 -0.003 -0.001 0.100
C13 N9 #3 H8 80 56 36 0 122.052 2.052 -0.033 -0.052 0.300
H8 N9 #3 C13 36 56 80 0 122.052 2.052 -0.004 -0.002 0.100
H7 N9 #3 H8 36 56 36 0 116.835 -0.699 -0.003 0.001 0.101
H8 N9 #3 H7 36 56 36 0 116.835 -0.699 -0.004 0.001 0.101
C17 N10 #4 H14 1 34 36 0 109.849 -1.357 0.010 -0.006 0.160
H14 N10 #4 C17 36 34 1 0 109.849 -1.357 0.006 0.000 -0.009
C17 N10 #4 H15 1 34 36 0 112.956 1.750 0.010 0.007 0.160
H15 N10 #4 C17 36 34 1 0 112.956 1.750 0.004 0.000 -0.009
C17 N10 #4 H16 1 34 36 0 114.458 3.252 0.010 0.013 0.160
H16 N10 #4 C17 36 34 1 0 114.458 3.252 0.001 0.000 -0.009
H14 N10 #4 H15 36 34 36 0 104.976 -2.811 0.006 -0.004 0.087
H15 N10 #4 H14 36 34 36 0 104.976 -2.811 0.004 -0.002 0.087
H14 N10 #4 H16 36 34 36 0 105.607 -2.180 0.006 -0.003 0.087
H16 N10 #4 H14 36 34 36 0 105.607 -2.180 0.001 0.000 0.087
H15 N10 #4 H16 36 34 36 0 108.324 0.537 0.004 0.000 0.087
H16 N10 #4 H15 36 34 36 0 108.324 0.537 0.001 0.000 0.087
N7 C13 #5 N8 81 80 81 0 107.130 -1.479 -0.010 0.028 0.732
N8 C13 #5 N7 81 80 81 0 107.130 -1.479 -0.017 0.048 0.732
N7 C13 #5 N9 81 80 56 0 126.541 0.503 -0.010 -0.004 0.300
N9 C13 #5 N7 56 80 81 0 126.541 0.503 -0.033 -0.013 0.300
N8 C13 #5 N9 81 80 56 0 126.329 0.291 -0.017 -0.004 0.300
N9 C13 #5 N8 56 80 81 0 126.329 0.291 -0.033 -0.007 0.300
N8 C14 #6 C15 81 78 78 0 106.908 1.778 -0.006 -0.009 0.314
C15 C14 #6 N8 78 78 81 0 106.908 1.778 0.004 -0.007 -0.398
N8 C14 #6 H9 81 78 5 0 118.127 8.246 -0.006 -0.034 0.250
H9 C14 #6 N8 5 78 81 0 118.127 8.246 -0.003 -0.004 0.083
C15 C14 #6 H9 78 78 5 0 134.952 6.952 0.004 0.017 0.250
H9 C14 #6 C15 5 78 78 0 134.952 6.952 -0.003 -0.012 0.279
N7 C15 #7 C14 81 78 78 0 104.446 -0.684 0.013 -0.007 0.314
C14 C15 #7 N7 78 78 81 0 104.446 -0.684 0.004 0.003 -0.398
N7 C15 #7 C16 81 78 1 0 123.591 2.114 0.013 0.021 0.300
C16 C15 #7 N7 1 78 81 0 123.591 2.114 0.022 0.035 0.300
C14 C15 #7 C16 78 78 1 0 131.843 0.883 0.004 0.003 0.300
C16 C15 #7 C14 1 78 78 0 131.843 0.883 0.022 0.015 0.300
C15 C16 #8 C17 78 1 1 0 114.245 4.395 0.022 0.073 0.300
C17 C16 #8 C15 1 1 78 0 114.245 4.395 0.023 0.075 0.300
C15 C16 #8 H10 78 1 5 0 106.433 -2.645 0.022 -0.044 0.300
H10 C16 #8 C15 5 1 78 0 106.433 -2.645 0.004 -0.003 0.100
C15 C16 #8 H11 78 1 5 0 109.308 0.230 0.022 0.004 0.300
H11 C16 #8 C15 5 1 78 0 109.308 0.230 0.003 0.000 0.100
C17 C16 #8 H10 1 1 5 0 108.585 -1.964 0.023 -0.025 0.227
H10 C16 #8 C17 5 1 1 0 108.585 -1.964 0.004 -0.001 0.070
C17 C16 #8 H11 1 1 5 0 110.955 0.406 0.023 0.005 0.227
H11 C16 #8 C17 5 1 1 0 110.955 0.406 0.003 0.000 0.070
H10 C16 #8 H11 5 1 5 0 106.965 -1.871 0.004 -0.002 0.115
H11 C16 #8 H10 5 1 5 0 106.965 -1.871 0.003 -0.002 0.115
N10 C17 #9 C16 34 1 1 0 112.707 6.214 0.010 0.069 0.436
C16 C17 #9 N10 1 1 34 0 112.707 6.214 0.023 0.084 0.236
N10 C17 #9 H17 34 1 5 0 106.884 0.660 0.010 0.006 0.342
H17 C17 #9 N10 5 1 34 0 106.884 0.660 0.001 0.000 -0.003
N10 C17 #9 H18 34 1 5 0 105.181 -1.043 0.010 -0.009 0.342
H18 C17 #9 N10 5 1 34 0 105.181 -1.043 0.002 0.000 -0.003
C16 C17 #9 H17 1 1 5 0 112.797 2.248 0.023 0.029 0.227
H17 C17 #9 C16 5 1 1 0 112.797 2.248 0.001 0.001 0.070
C16 C17 #9 H18 1 1 5 0 109.897 -0.652 0.023 -0.008 0.227
H18 C17 #9 C16 5 1 1 0 109.897 -0.652 0.002 0.000 0.070
H17 C17 #9 H18 5 1 5 0 109.028 0.192 0.001 0.000 0.115
H18 C17 #9 H17 5 1 5 0 109.028 0.192 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3010
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C13 N7 C15 H5 #10 80 81 78 36 -5.044 0.009 0.016
C13 N7 H5 C15 #7 80 81 36 78 5.579 0.011 0.016
C15 N7 H5 C13 #5 78 81 36 80 -5.863 0.012 0.016
C13 N8 C14 H6 #11 80 81 78 36 3.616 0.005 0.016
C13 N8 H6 C14 #6 80 81 36 78 -4.094 0.006 0.016
C14 N8 H6 C13 #5 78 81 36 80 4.145 0.006 0.016
C13 N9 H7 H8 #13 80 56 36 36 1.589 0.001 0.020
C13 N9 H8 H7 #12 80 56 36 36 -1.606 0.001 0.020
H7 N9 H8 C13 #5 36 56 36 80 1.525 0.001 0.020
N7 C13 N8 N9 #3 81 80 81 56 -0.153 0.000 0.080
N7 C13 N9 N8 #2 81 80 56 81 0.182 0.000 0.080
N8 C13 N9 N7 #1 81 80 56 81 -0.182 0.000 0.080
N8 C14 C15 H9 #14 81 78 78 5 0.968 0.001 0.046
N8 C14 H9 C15 #7 81 78 5 78 -1.050 0.001 0.046
C15 C14 H9 N8 #2 78 78 5 81 1.309 0.002 0.046
N7 C15 C14 C16 #8 81 78 78 1 -2.977 0.009 0.045
N7 C15 C16 C14 #6 81 78 1 78 3.461 0.012 0.045
C14 C15 C16 N7 #1 78 78 1 81 -3.871 0.015 0.045
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0909
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N7 C13 #5 N8 #2 C14 81 80 81 78 0 -3.615 0.016 0.000 4.000 0.000
N7 C13 #5 N8 #2 H6 81 80 81 36 0 -179.244 0.001 0.000 4.000 0.000
N7 C13 #5 N9 #3 H7 81 80 56 36 0 179.288 0.001 0.000 4.800 0.000
N7 C13 #5 N9 #3 H8 81 80 56 36 0 1.164 0.002 0.000 4.800 0.000
N7 C15 #7 C14 #6 N8 81 78 78 81 0 -1.323 0.004 0.000 7.000 0.000
N7 C15 #7 C14 #6 H9 81 78 78 5 0 177.309 0.015 0.000 7.000 0.000
N7 C15 #7 C16 #8 C17 81 78 1 1 0 77.622 0.000 0.000 0.000 0.000
N7 C15 #7 C16 #8 H10 81 78 1 5 0 -42.197 0.000 0.000 0.000 0.000
N7 C15 #7 C16 #8 H11 81 78 1 5 0 -157.391 0.000 0.000 0.000 0.000
N8 C13 #5 N7 #1 C15 81 80 81 78 0 2.750 0.009 0.000 4.000 0.000
N8 C13 #5 N7 #1 H5 81 80 81 36 0 176.777 0.013 0.000 4.000 0.000
N8 C13 #5 N9 #3 H7 81 80 56 36 0 -0.938 0.001 0.000 4.800 0.000
N8 C13 #5 N9 #3 H8 81 80 56 36 0 -179.063 0.001 0.000 4.800 0.000
N8 C14 #6 C15 #7 C16 81 78 78 1 0 -177.326 0.015 0.000 7.000 0.000
N9 C13 #5 N7 #1 C15 56 80 81 78 0 -177.441 0.008 0.000 4.000 0.000
N9 C13 #5 N7 #1 H5 56 80 81 36 0 -3.414 0.014 0.000 4.000 0.000
N9 C13 #5 N8 #2 C14 56 80 81 78 0 176.575 0.014 0.000 4.000 0.000
N9 C13 #5 N8 #2 H6 56 80 81 36 0 0.946 0.001 0.000 4.000 0.000
N10 C17 #9 C16 #8 C15 34 1 1 78 0 85.026 0.111 0.000 0.000 0.300
N10 C17 #9 C16 #8 H10 34 1 1 5 0 -156.369 0.037 0.692 -0.530 0.278
N10 C17 #9 C16 #8 H11 34 1 1 5 0 -39.084 0.479 0.692 -0.530 0.278
C13 N7 #1 C15 #7 C14 80 81 78 78 0 -0.840 0.001 0.000 4.000 0.000
C13 N7 #1 C15 #7 C16 80 81 78 1 0 175.586 0.024 0.000 4.000 0.000
C13 N8 #2 C14 #6 C15 80 81 78 78 0 3.113 0.012 0.000 4.000 0.000
C13 N8 #2 C14 #6 H9 80 81 78 5 0 -175.790 0.022 0.000 4.000 0.000
C14 C15 #7 N7 #1 H5 78 78 81 36 0 -174.563 0.036 0.000 4.000 0.000
C14 C15 #7 C16 #8 C17 78 78 1 1 0 -107.026 0.000 0.000 0.000 0.000
C14 C15 #7 C16 #8 H10 78 78 1 5 0 133.155 0.000 0.000 0.000 0.000
C14 C15 #7 C16 #8 H11 78 78 1 5 0 17.961 0.000 0.000 0.000 0.000
C15 C14 #6 N8 #2 H6 78 78 81 36 0 178.687 0.002 0.000 4.000 0.000
C15 C16 #8 C17 #9 H17 78 1 1 5 0 -36.131 0.103 0.000 0.000 0.300
C15 C16 #8 C17 #9 H18 78 1 1 5 0 -158.016 0.089 0.000 0.000 0.300
C16 C15 #7 N7 #1 H5 1 78 81 36 0 1.863 0.004 0.000 4.000 0.000
C16 C15 #7 C14 #6 H9 1 78 78 5 0 1.307 0.004 0.000 7.000 0.000
C16 C17 #9 N10 #4 H14 1 1 34 36 0 175.346 0.003 0.000 0.000 0.187
C16 C17 #9 N10 #4 H15 1 1 34 36 0 58.521 0.000 0.000 0.000 0.187
C16 C17 #9 N10 #4 H16 1 1 34 36 0 -66.072 0.005 0.000 0.000 0.187
H6 N8 #2 C14 #6 H9 36 81 78 5 0 -0.216 0.000 0.000 4.000 0.000
H10 C16 #8 C17 #9 H17 5 1 1 5 0 82.474 -1.105 0.284 -1.386 0.314
H10 C16 #8 C17 #9 H18 5 1 1 5 0 -39.411 -0.224 0.284 -1.386 0.314
H11 C16 #8 C17 #9 H17 5 1 1 5 0 -160.242 -0.073 0.284 -1.386 0.314
H11 C16 #8 C17 #9 H18 5 1 1 5 0 77.873 -1.089 0.284 -1.386 0.314
H14 N10 #4 C17 #9 H17 36 34 1 5 0 -60.186 0.000 0.000 0.000 0.259
H14 N10 #4 C17 #9 H18 36 34 1 5 0 55.624 0.003 0.000 0.000 0.259
H15 N10 #4 C17 #9 H17 36 34 1 5 0 -177.011 0.002 0.000 0.000 0.259
H15 N10 #4 C17 #9 H18 36 34 1 5 0 -61.201 0.000 0.000 0.000 0.259
H16 N10 #4 C17 #9 H17 36 34 1 5 0 58.396 0.000 0.000 0.000 0.259
H16 N10 #4 C17 #9 H18 36 34 1 5 0 174.206 0.006 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = -1.4331
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-41.379 1.641 10.617 -8.977 -41.373 -1.647
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N10 #4 N7 #1 4.279 -0.050 0.015 -0.064 56.702 3.791 0.071
C14 #6 N9 #3 3.494 0.020 0.317 -0.298 -11.760 3.975 0.064
C14 #6 N10 #4 3.912 -0.065 0.107 -0.172 -14.300 4.055 0.068
C15 #7 N9 #3 3.522 0.006 0.288 -0.283 -10.617 3.975 0.064
C15 #7 N10 #4 3.284 0.324 0.858 -0.534 -11.597 4.055 0.068
C16 #8 N8 #2 3.679 -0.065 0.109 -0.174 -9.724 3.819 0.068
C16 #8 C13 #5 3.654 -0.051 0.161 -0.212 12.086 3.914 0.068
C17 #9 N7 #1 3.307 0.054 0.402 -0.348 -32.344 3.819 0.068
C17 #9 C13 #5 4.460 -0.045 0.012 -0.057 39.626 3.914 0.068
C17 #9 C14 #6 3.612 0.005 0.297 -0.292 6.841 4.075 0.067
H5 #10 N8 #2 3.093 -0.036 0.045 -0.080 -30.901 3.146 0.036
H5 #10 N9 #3 2.665 0.063 0.275 -0.212 -34.543 3.146 0.036
H5 #10 C14 #6 3.178 -0.024 0.074 -0.098 6.944 3.403 0.031
H5 #10 C16 #8 2.852 0.020 0.183 -0.163 6.489 3.276 0.033
H5 #10 C17 #9 3.419 -0.031 0.019 -0.050 21.671 3.276 0.033
H6 #11 N7 #1 3.103 -0.036 0.043 -0.079 -30.803 3.146 0.036
H6 #11 N9 #3 2.682 0.052 0.255 -0.203 -34.326 3.146 0.036
H6 #11 C15 #7 3.192 -0.025 0.070 -0.095 6.291 3.403 0.031
H7 #12 N7 #1 3.268 -0.034 0.022 -0.056 -29.270 3.146 0.036
H7 #12 N8 #2 2.635 0.084 0.312 -0.228 -36.179 3.146 0.036
H7 #12 H6 #11 2.561 -0.021 0.028 -0.049 25.751 2.614 0.022
H8 #13 N7 #1 2.658 0.067 0.283 -0.216 -35.872 3.146 0.036
H8 #13 N8 #2 3.265 -0.034 0.022 -0.056 -29.298 3.146 0.036
H8 #13 H5 #10 2.559 -0.021 0.028 -0.050 25.770 2.614 0.022
H9 #14 N7 #1 3.263 -0.030 0.057 -0.087 -9.774 3.409 0.033
H9 #14 C13 #5 3.203 -0.007 0.109 -0.115 12.288 3.563 0.029
H9 #14 C16 #8 3.150 0.012 0.146 -0.134 1.961 3.599 0.028
H9 #14 H6 #11 2.471 0.003 0.096 -0.094 6.669 2.792 0.021
H10 #15 N7 #1 2.691 0.243 0.547 -0.304 0.000 3.409 0.033
H10 #15 N10 #4 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030
H10 #15 C14 #6 3.319 0.011 0.128 -0.117 0.000 3.793 0.025
H10 #15 H5 #10 2.681 -0.020 0.035 -0.055 0.000 2.792 0.021
H11 #16 N7 #1 3.392 -0.033 0.035 -0.068 0.000 3.409 0.033
H11 #16 N10 #4 2.644 0.530 0.940 -0.409 0.000 3.563 0.030
H11 #16 C14 #6 2.787 0.497 0.857 -0.361 0.000 3.793 0.025
H11 #16 H9 #14 2.949 -0.022 0.024 -0.045 0.000 2.970 0.022
H14 #17 C16 #8 3.405 -0.031 0.020 -0.051 5.450 3.276 0.033
H15 #18 C16 #8 2.768 0.061 0.259 -0.198 6.681 3.276 0.033
H15 #18 H11 #16 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
H16 #19 C14 #6 3.458 -0.031 0.026 -0.056 8.520 3.403 0.031
H16 #19 C15 #7 3.143 -0.020 0.085 -0.105 8.518 3.403 0.031
H16 #19 C16 #8 2.843 0.023 0.190 -0.166 6.508 3.276 0.033
H17 #20 N7 #1 3.025 0.002 0.144 -0.143 0.000 3.409 0.033
H17 #20 C14 #6 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025
H17 #20 C15 #7 2.688 0.758 1.212 -0.454 0.000 3.793 0.025
H17 #20 H10 #15 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022
H17 #20 H11 #16 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022
H17 #20 H14 #17 2.386 0.028 0.145 -0.118 0.000 2.792 0.021
H17 #20 H16 #19 2.436 0.011 0.114 -0.103 0.000 2.792 0.021
H18 #21 C15 #7 3.436 -0.009 0.085 -0.094 0.000 3.793 0.025
H18 #21 H10 #15 2.358 0.145 0.338 -0.193 0.000 2.970 0.022
H18 #21 H11 #16 2.633 0.002 0.096 -0.095 0.000 2.970 0.022
H18 #21 H14 #17 2.330 0.054 0.191 -0.137 0.000 2.792 0.021
H18 #21 H15 #18 2.409 0.020 0.130 -0.111 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL 981051410
New Structure Name/Conformational Index: DIRMIA
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 -O-
N1 #5 NSO2 C1 #6 CR H1 #7 HNSO H2 #8 HC
H3 #9 HC H4 #10 HC H5 #11 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6
N1 #5 43 C1 #6 1 H1 #7 28 H2 #8 5
H3 #9 5 H4 #10 5 H5 #11 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000
N1 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.317
N1 #5 -0.641 C1 #6 0.105 H1 #7 0.420 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 2.70520
Bond Stretching 0.22165
Angle Bending 1.91790
Out-of-Plane Bending 0.00000
Stretch-Bend 0.07615
Bond Torsion
Rotatable Bonds -0.58270
Ring Bonds 0.00000
Total Torsion -0.58270
Nonbonded
vdW Repulsion 5.85406
vdW Attraction -4.13650
Net vdW 1.71756
Electrostatic -0.64536
RMS gradient = 1.83E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.445 1.450 -0.005 0.018 10.748
S1 #1 O2 #3 18 32 0 1.448 1.450 -0.002 0.002 10.748
S1 #1 N1 #5 18 43 0 1.702 1.710 -0.008 0.016 3.301
S1 #1 C1 #6 18 1 0 1.782 1.772 0.010 0.021 3.258
O3 #4 N1 #5 6 43 0 1.443 1.426 0.017 0.078 3.937
O3 #4 H5 #11 6 21 0 0.984 0.972 0.012 0.076 7.794
N1 #5 H1 #7 43 28 0 1.024 1.028 -0.004 0.009 6.265
C1 #6 H2 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #6 H3 #9 1 5 0 1.091 1.093 -0.002 0.001 4.766
C1 #6 H4 #10 1 5 0 1.091 1.093 -0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.2217
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.340 120.924 1.416 0.068 1.569
O1 S1 #1 N1 32 18 43 0 107.285 108.548 -1.263 0.055 1.569
O1 S1 #1 C1 32 18 1 0 108.323 107.066 1.257 0.050 1.446
O2 S1 #1 N1 32 18 43 0 106.840 108.548 -1.708 0.102 1.569
O2 S1 #1 C1 32 18 1 0 108.559 107.066 1.493 0.070 1.446
N1 S1 #1 C1 43 18 1 0 101.528 98.014 3.514 0.383 1.449
N1 O3 #4 H5 43 6 21 0 104.617 103.253 1.364 0.043 1.058
S1 N1 #5 O3 18 43 6 0 108.218 104.311 3.907 0.545 1.673
S1 N1 #5 H1 18 43 28 0 113.995 116.881 -2.886 0.117 0.628
O3 N1 #5 H1 6 43 28 0 113.614 110.000 3.614 0.242 0.868
S1 C1 #6 H2 18 1 5 0 107.786 106.855 0.931 0.013 0.663
S1 C1 #6 H3 18 1 5 0 108.891 106.855 2.036 0.059 0.663
S1 C1 #6 H4 18 1 5 0 109.366 106.855 2.511 0.090 0.663
H2 C1 #6 H3 5 1 5 0 109.792 108.836 0.956 0.010 0.516
H2 C1 #6 H4 5 1 5 0 109.716 108.836 0.880 0.009 0.516
H3 C1 #6 H4 5 1 5 0 111.218 108.836 2.382 0.063 0.516
TOTAL ANGLE STRAIN ENERGY = 1.9179
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.340 1.416 -0.005 -0.007 0.404
O2 S1 #1 O1 32 18 32 0 122.340 1.416 -0.002 -0.002 0.404
O1 S1 #1 N1 32 18 43 0 107.285 -1.263 -0.005 0.006 0.384
N1 S1 #1 O1 43 18 32 0 107.285 -1.263 -0.008 0.007 0.281
O1 S1 #1 C1 32 18 1 0 108.323 1.257 -0.005 -0.006 0.390
C1 S1 #1 O1 1 18 32 0 108.323 1.257 0.010 -0.003 -0.091
O2 S1 #1 N1 32 18 43 0 106.840 -1.708 -0.002 0.003 0.384
N1 S1 #1 O2 43 18 32 0 106.840 -1.708 -0.008 0.010 0.281
O2 S1 #1 C1 32 18 1 0 108.559 1.493 -0.002 -0.003 0.390
C1 S1 #1 O2 1 18 32 0 108.559 1.493 0.010 -0.003 -0.091
N1 S1 #1 C1 43 18 1 0 101.528 3.514 -0.008 -0.043 0.607
C1 S1 #1 N1 1 18 43 0 101.528 3.514 0.010 -0.001 -0.008
N1 O3 #4 H5 43 6 21 0 104.617 1.364 0.017 0.017 0.300
H5 O3 #4 N1 21 6 43 0 104.617 1.364 0.012 0.004 0.100
S1 N1 #5 O3 18 43 6 0 108.218 3.907 -0.008 -0.040 0.500
O3 N1 #5 S1 6 43 18 0 108.218 3.907 0.017 0.050 0.300
S1 N1 #5 H1 18 43 28 0 113.995 -2.886 -0.008 0.021 0.350
H1 N1 #5 S1 28 43 18 0 113.995 -2.886 -0.004 0.002 0.050
O3 N1 #5 H1 6 43 28 0 113.614 3.614 0.017 0.046 0.300
H1 N1 #5 O3 28 43 6 0 113.614 3.614 -0.004 -0.004 0.100
S1 C1 #6 H2 18 1 5 0 107.786 0.931 0.010 0.005 0.218
H2 C1 #6 S1 5 1 18 0 107.786 0.931 -0.001 0.000 0.121
S1 C1 #6 H3 18 1 5 0 108.891 2.036 0.010 0.011 0.218
H3 C1 #6 S1 5 1 18 0 108.891 2.036 -0.002 -0.001 0.121
S1 C1 #6 H4 18 1 5 0 109.366 2.511 0.010 0.013 0.218
H4 C1 #6 S1 5 1 18 0 109.366 2.511 -0.002 -0.001 0.121
H2 C1 #6 H3 5 1 5 0 109.792 0.956 -0.001 0.000 0.115
H3 C1 #6 H2 5 1 5 0 109.792 0.956 -0.002 0.000 0.115
H2 C1 #6 H4 5 1 5 0 109.716 0.880 -0.001 0.000 0.115
H4 C1 #6 H2 5 1 5 0 109.716 0.880 -0.002 0.000 0.115
H3 C1 #6 H4 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115
H4 C1 #6 H3 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0762
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 O3 H1 #7 18 43 6 28 -46.489 0.000 0.000
S1 N1 H1 O3 #4 18 43 28 6 48.943 0.000 0.000
O3 N1 H1 S1 #1 6 43 28 18 -48.751 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #5 O3 #4 H5 18 43 6 21 0 -60.978 0.000 0.000 0.000 0.274
O1 S1 #1 N1 #5 O3 32 18 43 6 0 179.302 0.000 0.000 0.000 0.350
O1 S1 #1 N1 #5 H1 32 18 43 28 0 -53.245 0.642 0.528 0.342 0.000
O1 S1 #1 C1 #6 H2 32 18 1 5 0 -65.336 0.491 0.000 0.585 0.388
O1 S1 #1 C1 #6 H3 32 18 1 5 0 53.718 0.391 0.000 0.585 0.388
O1 S1 #1 C1 #6 H4 32 18 1 5 0 175.436 0.009 0.000 0.585 0.388
O2 S1 #1 N1 #5 O3 32 18 43 6 0 46.496 0.042 0.000 0.000 0.350
O2 S1 #1 N1 #5 H1 32 18 43 28 0 173.949 0.005 0.528 0.342 0.000
O2 S1 #1 C1 #6 H2 32 18 1 5 0 69.542 0.537 0.000 0.585 0.388
O2 S1 #1 C1 #6 H3 32 18 1 5 0 -171.404 0.032 0.000 0.585 0.388
O2 S1 #1 C1 #6 H4 32 18 1 5 0 -49.687 0.368 0.000 0.585 0.388
O3 N1 #5 S1 #1 C1 6 43 18 1 0 -67.152 0.012 0.000 0.000 0.350
N1 S1 #1 C1 #6 H2 43 18 1 5 0 -178.102 0.000 0.000 -0.412 0.121
N1 S1 #1 C1 #6 H3 43 18 1 5 0 -59.049 -0.303 0.000 -0.412 0.121
N1 S1 #1 C1 #6 H4 43 18 1 5 0 62.669 -0.325 0.000 -0.412 0.121
C1 S1 #1 N1 #5 H1 1 18 43 28 0 60.301 -2.498 -1.508 -1.816 -0.175
H1 N1 #5 O3 #4 H5 28 43 6 21 0 171.351 0.014 0.000 0.000 0.274
TOTAL TORSION STRAIN ENERGY = -0.5827
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
0.489 1.718 5.854 -4.136 -0.645 -0.583
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #2 3.773 -0.070 0.040 -0.110 13.424 3.590 0.076
O3 #4 O2 #3 2.793 0.707 1.482 -0.775 18.049 3.590 0.076
C1 #6 O3 #4 3.060 0.312 0.840 -0.528 -2.671 3.771 0.068
H1 #7 C1 #6 2.903 0.003 0.148 -0.145 3.727 3.276 0.033
H2 #8 O1 #2 2.894 0.037 0.222 -0.185 0.000 3.368 0.034
H2 #8 O2 #3 2.933 0.020 0.189 -0.169 0.000 3.368 0.034
H2 #8 N1 #5 3.655 -0.029 0.021 -0.050 0.000 3.563 0.030
H3 #9 O1 #2 2.824 0.078 0.294 -0.217 0.000 3.368 0.034
H3 #9 O2 #3 3.535 -0.032 0.018 -0.050 0.000 3.368 0.034
H3 #9 O3 #4 3.411 -0.034 0.025 -0.060 0.000 3.325 0.035
H3 #9 N1 #5 2.864 0.163 0.408 -0.245 0.000 3.563 0.030
H3 #9 H1 #7 2.667 -0.019 0.038 -0.057 0.000 2.792 0.021
H4 #10 O1 #2 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034
H4 #10 O2 #3 2.810 0.088 0.311 -0.223 0.000 3.368 0.034
H4 #10 O3 #4 2.715 0.144 0.407 -0.263 0.000 3.325 0.035
H4 #10 N1 #5 2.904 0.126 0.350 -0.225 0.000 3.563 0.030
H5 #11 S1 #1 2.640 0.397 0.957 -0.559 49.360 3.305 0.065
H5 #11 O2 #3 2.357 -0.016 0.038 -0.054 -35.870 2.494 0.019
H5 #11 C1 #6 3.424 -0.031 0.019 -0.049 4.022 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE 981051410
New Structure Name/Conformational Index: DISHES
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 4 PI electrons
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR N1 #2 N=C C1 #3 C=N C2 #4 C=C
C3 #5 C=C C4 #6 C=OR C5 #7 C=C C6 #8 C=C
C7 #9 C=C C8 #10 C=C C9 #11 CR C10 #12 CR
C11 #13 CR C12 #14 CR H2 #15 HC H3 #16 HC
H5 #17 HC H8 #18 HC H111 #19 HC H211 #20 HC
H311 #21 HC H110 #22 HC H210 #23 HC H310 #24 HC
H112 #25 HC H212 #26 HC H312 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 N1 #2 9 C1 #3 3 C2 #4 2
C3 #5 2 C4 #6 3 C5 #7 2 C6 #8 2
C7 #9 2 C8 #10 2 C9 #11 1 C10 #12 1
C11 #13 1 C12 #14 1 H2 #15 5 H3 #16 5
H5 #17 5 H8 #18 5 H111 #19 5 H211 #20 5
H311 #21 5 H110 #22 5 H210 #23 5 H310 #24 5
H112 #25 5 H212 #26 5 H312 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000
H5 #17 0.000 H8 #18 0.000 H111 #19 0.000 H211 #20 0.000
H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000
H112 #25 0.000 H212 #26 0.000 H312 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 N1 #2 -0.696 C1 #3 0.421 C2 #4 -0.136
C3 #5 -0.136 C4 #6 0.541 C5 #7 -0.136 C6 #8 0.014
C7 #9 -0.138 C8 #10 -0.288 C9 #11 0.384 C10 #12 0.138
C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150
H5 #17 0.150 H8 #18 0.150 H111 #19 0.000 H211 #20 0.000
H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000
H112 #25 0.000 H212 #26 0.000 H312 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 13.80188
Bond Stretching 1.55200
Angle Bending 11.69541
Out-of-Plane Bending 0.00000
Stretch-Bend 0.53034
Bond Torsion
Rotatable Bonds -1.71649
Ring Bonds -2.34451
Total Torsion -4.06099
Nonbonded
vdW Repulsion 52.21390
vdW Attraction -27.34460
Net vdW 24.86930
Electrostatic -20.78417
RMS gradient = 3.36E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C4 #6 7 3 0 1.224 1.222 0.002 0.004 12.950
N1 #2 C1 #3 9 3 0 1.286 1.290 -0.004 0.009 10.077
N1 #2 C9 #11 9 1 0 1.468 1.458 0.010 0.035 4.763
C1 #3 C2 #4 3 2 1 1.482 1.468 0.014 0.064 4.565
C1 #3 C6 #8 3 2 1 1.498 1.468 0.030 0.280 4.565
C2 #4 C3 #5 2 2 0 1.334 1.333 0.001 0.000 9.505
C2 #4 H2 #15 2 5 0 1.084 1.083 0.001 0.001 5.170
C3 #5 C4 #6 2 3 1 1.469 1.468 0.001 0.000 4.565
C3 #5 H3 #16 2 5 0 1.083 1.083 0.000 0.000 5.170
C4 #6 C5 #7 3 2 1 1.473 1.468 0.005 0.010 4.565
C5 #7 C6 #8 2 2 0 1.341 1.333 0.008 0.046 9.505
C5 #7 H5 #17 2 5 0 1.083 1.083 0.000 0.000 5.170
C6 #8 C7 #9 2 2 1 1.454 1.430 0.024 0.215 5.310
C7 #9 C8 #10 2 2 0 1.343 1.333 0.010 0.070 9.505
C7 #9 C10 #12 2 1 0 1.503 1.482 0.021 0.137 4.539
C8 #10 C9 #11 2 1 0 1.509 1.482 0.027 0.230 4.539
C8 #10 H8 #18 2 5 0 1.089 1.083 0.006 0.012 5.170
C9 #11 C11 #13 1 1 0 1.534 1.508 0.026 0.204 4.258
C9 #11 C12 #14 1 1 0 1.535 1.508 0.027 0.205 4.258
C10 #12 H110 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #12 H210 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #12 H310 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #13 H111 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C11 #13 H211 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #13 H311 #21 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H112 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C12 #14 H212 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C12 #14 H312 #27 1 5 0 1.097 1.093 0.004 0.005 4.766
TOTAL BOND STRAIN ENERGY = 1.5520
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C9 3 9 1 0 120.354 106.409 13.945 3.379 0.878
N1 C1 #3 C2 9 3 2 1 117.289 122.253 -4.964 0.464 0.831
N1 C1 #3 C6 9 3 2 1 125.443 122.253 3.190 0.181 0.831
C2 C1 #3 C6 2 3 2 2 117.268 112.562 4.706 0.458 0.976
C1 C2 #4 C3 3 2 2 1 122.139 111.297 10.842 1.298 0.545
C1 C2 #4 H2 3 2 5 1 116.398 117.291 -0.893 0.009 0.487
C3 C2 #4 H2 2 2 5 0 121.464 121.004 0.460 0.002 0.535
C2 C3 #5 C4 2 2 3 1 120.813 111.297 9.516 1.010 0.545
C2 C3 #5 H3 2 2 5 0 122.326 121.004 1.322 0.020 0.535
C4 C3 #5 H3 3 2 5 1 116.861 117.291 -0.430 0.002 0.487
O1 C4 #6 C3 7 3 2 1 121.203 122.623 -1.420 0.042 0.936
O1 C4 #6 C5 7 3 2 1 121.169 122.623 -1.454 0.044 0.936
C3 C4 #6 C5 2 3 2 2 117.628 112.562 5.066 0.530 0.976
C4 C5 #7 C6 3 2 2 1 122.730 111.297 11.433 1.437 0.545
C4 C5 #7 H5 3 2 5 1 114.150 117.291 -3.141 0.108 0.487
C6 C5 #7 H5 2 2 5 0 123.120 121.004 2.116 0.052 0.535
C1 C6 #8 C5 3 2 2 1 119.422 111.297 8.125 0.744 0.545
C1 C6 #8 C7 3 2 2 2 116.364 118.456 -2.092 0.087 0.893
C5 C6 #8 C7 2 2 2 1 124.214 121.550 2.664 0.114 0.747
C6 C7 #9 C8 2 2 2 1 118.199 121.550 -3.351 0.188 0.747
C6 C7 #9 C10 2 2 1 1 120.646 116.929 3.717 0.202 0.684
C8 C7 #9 C10 2 2 1 0 121.155 122.141 -0.986 0.014 0.672
C7 C8 #10 C9 2 2 1 0 125.049 122.141 2.908 0.122 0.672
C7 C8 #10 H8 2 2 5 0 119.307 121.004 -1.697 0.034 0.535
C9 C8 #10 H8 1 2 5 0 115.644 120.108 -4.464 0.201 0.446
N1 C9 #11 C8 9 1 2 0 114.591 109.577 5.014 0.595 1.118
N1 C9 #11 C11 9 1 1 0 106.941 108.194 -1.253 0.039 1.136
N1 C9 #11 C12 9 1 1 0 106.936 108.194 -1.258 0.040 1.136
C8 C9 #11 C11 2 1 1 0 109.286 109.445 -0.159 0.000 0.736
C8 C9 #11 C12 2 1 1 0 109.282 109.445 -0.163 0.000 0.736
C11 C9 #11 C12 1 1 1 0 109.704 109.608 0.096 0.000 0.851
C7 C10 #12 H110 2 1 5 0 110.760 110.292 0.468 0.003 0.632
C7 C10 #12 H210 2 1 5 0 110.761 110.292 0.469 0.003 0.632
C7 C10 #12 H310 2 1 5 0 111.937 110.292 1.645 0.037 0.632
H110 C10 #12 H210 5 1 5 0 108.884 108.836 0.048 0.000 0.516
H110 C10 #12 H310 5 1 5 0 107.169 108.836 -1.667 0.032 0.516
H210 C10 #12 H310 5 1 5 0 107.171 108.836 -1.665 0.032 0.516
C9 C11 #13 H111 1 1 5 0 111.149 110.549 0.600 0.005 0.636
C9 C11 #13 H211 1 1 5 0 111.123 110.549 0.574 0.005 0.636
C9 C11 #13 H311 1 1 5 0 111.664 110.549 1.115 0.017 0.636
H111 C11 #13 H211 5 1 5 0 107.086 108.836 -1.750 0.035 0.516
H111 C11 #13 H311 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
H211 C11 #13 H311 5 1 5 0 107.756 108.836 -1.080 0.013 0.516
C9 C12 #14 H112 1 1 5 0 111.121 110.549 0.572 0.005 0.636
C9 C12 #14 H212 1 1 5 0 111.662 110.549 1.113 0.017 0.636
C9 C12 #14 H312 1 1 5 0 111.147 110.549 0.598 0.005 0.636
H112 C12 #14 H212 5 1 5 0 107.761 108.836 -1.075 0.013 0.516
H112 C12 #14 H312 5 1 5 0 107.085 108.836 -1.751 0.035 0.516
H212 C12 #14 H312 5 1 5 0 107.863 108.836 -0.973 0.011 0.516
TOTAL ANGLE STRAIN ENERGY = 11.6954
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C9 3 9 1 0 120.354 13.945 -0.004 -0.072 0.580
C9 N1 #2 C1 1 9 3 0 120.354 13.945 0.010 0.116 0.326
N1 C1 #3 C2 9 3 2 1 117.289 -4.964 -0.004 0.027 0.610
C2 C1 #3 N1 2 3 9 1 117.289 -4.964 0.014 -0.040 0.227
N1 C1 #3 C6 9 3 2 1 125.443 3.190 -0.004 -0.017 0.610
C6 C1 #3 N1 2 3 9 1 125.443 3.190 0.030 0.055 0.227
C2 C1 #3 C6 2 3 2 3 117.268 4.706 0.014 0.050 0.300
C6 C1 #3 C2 2 3 2 3 117.268 4.706 0.030 0.107 0.300
C1 C2 #4 C3 3 2 2 2 122.139 10.842 0.014 0.043 0.112
C3 C2 #4 C1 2 2 3 2 122.139 10.842 0.001 0.003 0.155
C1 C2 #4 H2 3 2 5 1 116.398 -0.893 0.014 -0.008 0.264
H2 C2 #4 C1 5 2 3 1 116.398 -0.893 0.001 -0.001 0.156
C3 C2 #4 H2 2 2 5 0 121.464 0.460 0.001 0.000 0.207
H2 C2 #4 C3 5 2 2 0 121.464 0.460 0.001 0.000 0.157
C2 C3 #5 C4 2 2 3 2 120.813 9.516 0.001 0.003 0.155
C4 C3 #5 C2 3 2 2 2 120.813 9.516 0.001 0.003 0.112
C2 C3 #5 H3 2 2 5 0 122.326 1.322 0.001 0.000 0.207
H3 C3 #5 C2 5 2 2 0 122.326 1.322 0.000 0.000 0.157
C4 C3 #5 H3 3 2 5 1 116.861 -0.430 0.001 0.000 0.264
H3 C3 #5 C4 5 2 3 1 116.861 -0.430 0.000 0.000 0.156
O1 C4 #6 C3 7 3 2 1 121.203 -1.420 0.002 -0.006 0.794
C3 C4 #6 O1 2 3 7 1 121.203 -1.420 0.001 -0.001 0.214
O1 C4 #6 C5 7 3 2 1 121.169 -1.454 0.002 -0.006 0.794
C5 C4 #6 O1 2 3 7 1 121.169 -1.454 0.005 -0.004 0.214
C3 C4 #6 C5 2 3 2 3 117.628 5.066 0.001 0.004 0.300
C5 C4 #6 C3 2 3 2 3 117.628 5.066 0.005 0.021 0.300
C4 C5 #7 C6 3 2 2 2 122.730 11.433 0.005 0.017 0.112
C6 C5 #7 C4 2 2 3 2 122.730 11.433 0.008 0.037 0.155
C4 C5 #7 H5 3 2 5 1 114.150 -3.141 0.005 -0.011 0.264
H5 C5 #7 C4 5 2 3 1 114.150 -3.141 0.000 0.000 0.156
C6 C5 #7 H5 2 2 5 0 123.120 2.116 0.008 0.009 0.207
H5 C5 #7 C6 5 2 2 0 123.120 2.116 0.000 0.000 0.157
C1 C6 #8 C5 3 2 2 2 119.422 8.125 0.030 0.069 0.112
C5 C6 #8 C1 2 2 3 2 119.422 8.125 0.008 0.026 0.155
C1 C6 #8 C7 3 2 2 3 116.364 -2.092 0.030 -0.047 0.300
C7 C6 #8 C1 2 2 3 3 116.364 -2.092 0.024 -0.038 0.300
C5 C6 #8 C7 2 2 2 1 124.214 2.664 0.008 0.012 0.219
C7 C6 #8 C5 2 2 2 1 124.214 2.664 0.024 0.041 0.250
C6 C7 #9 C8 2 2 2 1 118.199 -3.351 0.024 -0.051 0.250
C8 C7 #9 C6 2 2 2 1 118.199 -3.351 0.010 -0.019 0.219
C6 C7 #9 C10 2 2 1 2 120.646 3.717 0.024 0.061 0.269
C10 C7 #9 C6 1 2 2 2 120.646 3.717 0.021 0.043 0.222
C8 C7 #9 C10 2 2 1 0 121.155 -0.986 0.010 -0.005 0.207
C10 C7 #9 C8 1 2 2 0 121.155 -0.986 0.021 -0.011 0.203
C7 C8 #10 C9 2 2 1 0 125.049 2.908 0.010 0.015 0.207
C9 C8 #10 C7 1 2 2 0 125.049 2.908 0.027 0.040 0.203
C7 C8 #10 H8 2 2 5 0 119.307 -1.697 0.010 -0.009 0.207
H8 C8 #10 C7 5 2 2 0 119.307 -1.697 0.006 -0.004 0.157
C9 C8 #10 H8 1 2 5 0 115.644 -4.464 0.027 -0.066 0.215
H8 C8 #10 C9 5 2 1 0 115.644 -4.464 0.006 -0.008 0.128
N1 C9 #11 C8 9 1 2 0 114.591 5.014 0.010 0.038 0.300
C8 C9 #11 N1 2 1 9 0 114.591 5.014 0.027 0.103 0.300
N1 C9 #11 C11 9 1 1 0 106.941 -1.253 0.010 -0.010 0.300
C11 C9 #11 N1 1 1 9 0 106.941 -1.253 0.026 -0.025 0.300
N1 C9 #11 C12 9 1 1 0 106.936 -1.258 0.010 -0.010 0.300
C12 C9 #11 N1 1 1 9 0 106.936 -1.258 0.027 -0.025 0.300
C8 C9 #11 C11 2 1 1 0 109.286 -0.159 0.027 -0.002 0.197
C11 C9 #11 C8 1 1 2 0 109.286 -0.159 0.026 -0.001 0.136
C8 C9 #11 C12 2 1 1 0 109.282 -0.163 0.027 -0.002 0.197
C12 C9 #11 C8 1 1 2 0 109.282 -0.163 0.027 -0.001 0.136
C11 C9 #11 C12 1 1 1 0 109.704 0.096 0.026 0.001 0.206
C12 C9 #11 C11 1 1 1 0 109.704 0.096 0.027 0.001 0.206
C7 C10 #12 H110 2 1 5 0 110.760 0.468 0.021 0.006 0.234
H110 C10 #12 C7 5 1 2 0 110.760 0.468 0.002 0.000 0.088
C7 C10 #12 H210 2 1 5 0 110.761 0.469 0.021 0.006 0.234
H210 C10 #12 C7 5 1 2 0 110.761 0.469 0.002 0.000 0.088
C7 C10 #12 H310 2 1 5 0 111.937 1.645 0.021 0.020 0.234
H310 C10 #12 C7 5 1 2 0 111.937 1.645 0.003 0.001 0.088
H110 C10 #12 H210 5 1 5 0 108.884 0.048 0.002 0.000 0.115
H210 C10 #12 H110 5 1 5 0 108.884 0.048 0.002 0.000 0.115
H110 C10 #12 H310 5 1 5 0 107.169 -1.667 0.002 -0.001 0.115
H310 C10 #12 H110 5 1 5 0 107.169 -1.667 0.003 -0.001 0.115
H210 C10 #12 H310 5 1 5 0 107.171 -1.665 0.002 -0.001 0.115
H310 C10 #12 H210 5 1 5 0 107.171 -1.665 0.003 -0.001 0.115
C9 C11 #13 H111 1 1 5 0 111.149 0.600 0.026 0.009 0.227
H111 C11 #13 C9 5 1 1 0 111.149 0.600 0.004 0.000 0.070
C9 C11 #13 H211 1 1 5 0 111.123 0.574 0.026 0.009 0.227
H211 C11 #13 C9 5 1 1 0 111.123 0.574 0.003 0.000 0.070
C9 C11 #13 H311 1 1 5 0 111.664 1.115 0.026 0.017 0.227
H311 C11 #13 C9 5 1 1 0 111.664 1.115 0.003 0.001 0.070
H111 C11 #13 H211 5 1 5 0 107.086 -1.750 0.004 -0.002 0.115
H211 C11 #13 H111 5 1 5 0 107.086 -1.750 0.003 -0.002 0.115
H111 C11 #13 H311 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115
H311 C11 #13 H111 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H211 C11 #13 H311 5 1 5 0 107.756 -1.080 0.003 -0.001 0.115
H311 C11 #13 H211 5 1 5 0 107.756 -1.080 0.003 -0.001 0.115
C9 C12 #14 H112 1 1 5 0 111.121 0.572 0.027 0.009 0.227
H112 C12 #14 C9 5 1 1 0 111.121 0.572 0.003 0.000 0.070
C9 C12 #14 H212 1 1 5 0 111.662 1.113 0.027 0.017 0.227
H212 C12 #14 C9 5 1 1 0 111.662 1.113 0.003 0.001 0.070
C9 C12 #14 H312 1 1 5 0 111.147 0.598 0.027 0.009 0.227
H312 C12 #14 C9 5 1 1 0 111.147 0.598 0.004 0.000 0.070
H112 C12 #14 H212 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115
H212 C12 #14 H112 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115
H112 C12 #14 H312 5 1 5 0 107.085 -1.751 0.003 -0.002 0.115
H312 C12 #14 H112 5 1 5 0 107.085 -1.751 0.004 -0.002 0.115
H212 C12 #14 H312 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115
H312 C12 #14 H212 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5303
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C6 #8 9 3 2 2 0.000 0.000 0.130
N1 C1 C6 C2 #4 9 3 2 2 0.000 0.000 0.130
C2 C1 C6 N1 #2 2 3 2 9 0.000 0.000 0.130
C1 C2 C3 H2 #15 3 2 2 5 0.000 0.000 0.012
C1 C2 H2 C3 #5 3 2 5 2 0.000 0.000 0.012
C3 C2 H2 C1 #3 2 2 5 3 0.000 0.000 0.012
C2 C3 C4 H3 #16 2 2 3 5 0.000 0.000 0.012
C2 C3 H3 C4 #6 2 2 5 3 0.000 0.000 0.012
C4 C3 H3 C2 #4 3 2 5 2 0.000 0.000 0.012
O1 C4 C3 C5 #7 7 3 2 2 0.000 0.000 0.130
O1 C4 C5 C3 #5 7 3 2 2 0.000 0.000 0.130
C3 C4 C5 O1 #1 2 3 2 7 0.000 0.000 0.130
C4 C5 C6 H5 #17 3 2 2 5 0.000 0.000 0.012
C4 C5 H5 C6 #8 3 2 5 2 0.000 0.000 0.012
C6 C5 H5 C4 #6 2 2 5 3 0.000 0.000 0.012
C1 C6 C5 C7 #9 3 2 2 2 0.000 0.000 0.020
C1 C6 C7 C5 #7 3 2 2 2 0.000 0.000 0.020
C5 C6 C7 C1 #3 2 2 2 3 0.000 0.000 0.020
C6 C7 C8 C10 #12 2 2 2 1 0.000 0.000 0.027
C6 C7 C10 C8 #10 2 2 1 2 0.000 0.000 0.027
C8 C7 C10 C6 #8 2 2 1 2 0.000 0.000 0.027
C7 C8 C9 H8 #18 2 2 1 5 0.000 0.000 0.013
C7 C8 H8 C9 #11 2 2 5 1 0.000 0.000 0.013
C9 C8 H8 C7 #9 1 2 5 2 0.000 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C4 #6 C3 #5 C2 7 3 2 2 1 179.993 0.000 0.362 1.978 0.000
O1 C4 #6 C3 #5 H3 7 3 2 5 1 -0.002 0.000 0.000 2.046 0.000
O1 C4 #6 C5 #7 C6 7 3 2 2 1 -179.997 0.000 0.362 1.978 0.000
O1 C4 #6 C5 #7 H5 7 3 2 5 1 0.000 0.000 0.000 2.046 0.000
N1 C1 #3 C2 #4 C3 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481
N1 C1 #3 C2 #4 H2 9 3 2 5 1 0.006 -0.760 -0.290 1.519 -0.470
N1 C1 #3 C6 #8 C5 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481
N1 C1 #3 C6 #8 C7 9 3 2 2 1 0.002 0.777 0.296 1.514 0.481
N1 C9 #11 C8 #10 C7 9 1 2 2 0 0.005 -0.650 0.000 0.000 -0.650
N1 C9 #11 C8 #10 H8 9 1 2 5 0 -179.998 0.000 0.000 0.000 0.000
N1 C9 #11 C11 #13 H111 9 1 1 5 0 -62.819 0.002 0.000 0.000 0.300
N1 C9 #11 C11 #13 H211 9 1 1 5 0 56.334 0.003 0.000 0.000 0.300
N1 C9 #11 C11 #13 H311 9 1 1 5 0 176.680 0.002 0.000 0.000 0.300
N1 C9 #11 C12 #14 H112 9 1 1 5 0 -56.338 0.003 0.000 0.000 0.300
N1 C9 #11 C12 #14 H212 9 1 1 5 0 -176.689 0.002 0.000 0.000 0.300
N1 C9 #11 C12 #14 H312 9 1 1 5 0 62.813 0.002 0.000 0.000 0.300
C1 N1 #2 C9 #11 C8 3 9 1 2 0 -0.006 0.000 0.000 0.000 0.000
C1 N1 #2 C9 #11 C11 3 9 1 1 0 121.266 0.000 0.000 0.000 0.000
C1 N1 #2 C9 #11 C12 3 9 1 1 0 -121.270 0.000 0.000 0.000 0.000
C1 C2 #4 C3 #5 C4 3 2 2 3 0 0.006 0.000 0.000 12.000 0.000
C1 C2 #4 C3 #5 H3 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000
C1 C6 #8 C5 #7 C4 3 2 2 3 0 0.002 0.000 0.000 12.000 0.000
C1 C6 #8 C5 #7 H5 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000
C1 C6 #8 C7 #9 C8 3 2 2 2 1 -0.003 0.000 0.000 1.800 0.000
C1 C6 #8 C7 #9 C10 3 2 2 1 1 179.999 0.000 0.000 1.800 0.000
C2 C1 #3 N1 #2 C9 2 3 9 1 0 -179.999 0.000 0.000 16.000 0.000
C2 C1 #3 C6 #8 C5 2 3 2 2 1 0.000 0.000 0.000 2.500 0.000
C2 C1 #3 C6 #8 C7 2 3 2 2 1 -179.996 0.000 0.000 2.500 0.000
C2 C3 #5 C4 #6 C5 2 2 3 2 1 -0.004 0.000 0.000 2.500 0.000
C3 C2 #4 C1 #3 C6 2 2 3 2 1 -0.004 0.000 0.000 2.500 0.000
C3 C4 #6 C5 #7 C6 2 3 2 2 1 0.000 0.000 0.000 2.500 0.000
C3 C4 #6 C5 #7 H5 2 3 2 5 1 179.997 0.000 0.000 2.500 0.000
C4 C3 #5 C2 #4 H2 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000
C4 C5 #7 C6 #8 C7 3 2 2 2 0 179.998 0.000 0.000 12.000 0.000
C5 C4 #6 C3 #5 H3 2 3 2 5 1 -179.999 0.000 0.000 2.500 0.000
C5 C6 #8 C7 #9 C8 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877
C5 C6 #8 C7 #9 C10 2 2 2 1 1 0.002 -0.728 -0.418 2.089 -0.310
C6 C1 #3 N1 #2 C9 2 3 9 1 0 0.003 0.000 0.000 16.000 0.000
C6 C1 #3 C2 #4 H2 2 3 2 5 1 -179.996 0.000 0.000 2.500 0.000
C6 C7 #9 C8 #10 C9 2 2 2 1 0 0.000 0.000 0.000 12.000 0.000
C6 C7 #9 C8 #10 H8 2 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
C6 C7 #9 C10 #12 H110 2 2 1 5 2 -60.464 0.000 0.000 0.000 0.055
C6 C7 #9 C10 #12 H210 2 2 1 5 2 60.457 0.000 0.000 0.000 0.055
C6 C7 #9 C10 #12 H310 2 2 1 5 2 179.998 0.000 0.000 0.000 0.055
C7 C6 #8 C5 #7 H5 2 2 2 5 0 0.001 0.000 0.000 12.000 0.000
C7 C8 #10 C9 #11 C11 2 2 1 1 0 -119.971 -0.548 -0.494 0.274 -0.630
C7 C8 #10 C9 #11 C12 2 2 1 1 0 119.972 -0.548 -0.494 0.274 -0.630
C8 C7 #9 C10 #12 H110 2 2 1 5 0 119.538 -0.718 0.501 -0.410 -0.535
C8 C7 #9 C10 #12 H210 2 2 1 5 0 -119.541 -0.718 0.501 -0.410 -0.535
C8 C7 #9 C10 #12 H310 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535
C8 C9 #11 C11 #13 H111 2 1 1 5 0 61.754 -0.082 0.321 -0.411 0.144
C8 C9 #11 C11 #13 H211 2 1 1 5 0 -179.092 0.000 0.321 -0.411 0.144
C8 C9 #11 C11 #13 H311 2 1 1 5 0 -58.746 -0.056 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H112 2 1 1 5 0 179.094 0.000 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H212 2 1 1 5 0 58.743 -0.056 0.321 -0.411 0.144
C8 C9 #11 C12 #14 H312 2 1 1 5 0 -61.755 -0.082 0.321 -0.411 0.144
C9 C8 #10 C7 #9 C10 1 2 2 1 0 179.998 0.000 -0.403 12.000 0.000
C10 C7 #9 C8 #10 H8 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000
C11 C9 #11 C8 #10 H8 1 1 2 5 0 60.026 0.056 0.075 0.000 0.358
C11 C9 #11 C12 #14 H112 1 1 1 5 0 59.295 0.017 0.639 -0.630 0.264
C11 C9 #11 C12 #14 H212 1 1 1 5 0 -61.056 -0.008 0.639 -0.630 0.264
C11 C9 #11 C12 #14 H312 1 1 1 5 0 178.445 0.000 0.639 -0.630 0.264
C12 C9 #11 C8 #10 H8 1 1 2 5 0 -60.031 0.056 0.075 0.000 0.358
C12 C9 #11 C11 #13 H111 1 1 1 5 0 -178.448 0.000 0.639 -0.630 0.264
C12 C9 #11 C11 #13 H211 1 1 1 5 0 -59.295 0.017 0.639 -0.630 0.264
C12 C9 #11 C11 #13 H311 1 1 1 5 0 61.051 -0.008 0.639 -0.630 0.264
H2 C2 #4 C3 #5 H3 5 2 2 5 0 -0.007 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -4.0610
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
2.369 24.869 52.214 -27.345 -20.784 -1.716
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 O1 #1 4.099 -0.054 0.023 -0.077 -19.217 3.776 0.066
C2 #4 O1 #1 3.545 -0.022 0.211 -0.233 5.354 3.916 0.061
C3 #5 N1 #2 3.592 -0.009 0.266 -0.274 6.454 4.015 0.066
C4 #6 N1 #2 4.158 -0.060 0.029 -0.089 -29.725 3.892 0.069
C4 #6 C1 #3 2.875 1.704 2.822 -1.118 19.412 3.984 0.068
C5 #7 N1 #2 3.652 -0.029 0.217 -0.246 6.349 4.015 0.066
C5 #7 C2 #4 2.840 3.381 5.053 -1.673 1.585 4.193 0.068
C6 #8 O1 #1 3.571 -0.029 0.193 -0.222 -0.564 3.916 0.061
C6 #8 C3 #5 2.885 2.878 4.392 -1.514 -0.166 4.193 0.068
C7 #9 N1 #2 2.901 1.642 2.727 -1.085 8.117 4.015 0.066
C7 #9 C2 #4 3.852 -0.039 0.197 -0.236 1.196 4.193 0.068
C7 #9 C3 #5 4.336 -0.065 0.044 -0.109 1.419 4.193 0.068
C7 #9 C4 #6 3.834 -0.052 0.153 -0.206 -4.796 4.095 0.067
C8 #10 C1 #3 2.759 3.519 5.227 -1.708 -10.763 4.095 0.067
C8 #10 C2 #4 4.240 -0.067 0.059 -0.126 3.025 4.193 0.068
C8 #10 C5 #7 3.653 0.040 0.373 -0.333 2.629 4.193 0.068
C9 #11 C2 #4 3.743 -0.039 0.193 -0.232 -3.421 4.075 0.067
C9 #11 C5 #7 4.235 -0.063 0.040 -0.103 -4.037 4.075 0.067
C9 #11 C6 #8 2.898 1.979 3.184 -1.205 0.467 4.075 0.067
C10 #12 N1 #2 4.404 -0.046 0.013 -0.059 -7.171 3.867 0.069
C10 #12 C1 #3 3.908 -0.068 0.081 -0.148 3.663 3.961 0.068
C10 #12 C4 #6 4.453 -0.048 0.015 -0.063 5.516 3.961 0.068
C10 #12 C5 #7 2.980 1.424 2.431 -1.007 -1.540 4.075 0.067
C10 #12 C9 #11 3.909 -0.068 0.074 -0.142 3.340 3.938 0.068
C11 #13 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068
C11 #13 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067
C11 #13 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067
C11 #13 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067
C12 #14 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068
C12 #14 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067
C12 #14 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067
C12 #14 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067
H2 #15 N1 #2 2.560 0.641 1.103 -0.462 -9.963 3.489 0.031
H2 #15 C4 #6 3.437 -0.024 0.055 -0.079 5.798 3.633 0.027
H2 #15 C5 #7 3.923 -0.023 0.016 -0.039 -1.700 3.793 0.025
H2 #15 C6 #8 3.511 -0.017 0.065 -0.081 0.151 3.793 0.025
H3 #16 O1 #1 2.594 0.261 0.593 -0.332 -8.055 3.280 0.036
H3 #16 C1 #3 3.465 -0.025 0.050 -0.075 4.477 3.633 0.027
H3 #16 C5 #7 3.484 -0.014 0.071 -0.086 -1.434 3.793 0.025
H3 #16 C6 #8 3.966 -0.023 0.014 -0.037 0.179 3.793 0.025
H3 #16 H2 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H5 #17 O1 #1 2.551 0.339 0.708 -0.369 -8.187 3.280 0.036
H5 #17 C1 #3 3.467 -0.025 0.050 -0.075 4.475 3.633 0.027
H5 #17 C2 #4 3.918 -0.024 0.016 -0.040 -1.702 3.793 0.025
H5 #17 C3 #5 3.463 -0.012 0.077 -0.089 -1.442 3.793 0.025
H5 #17 C7 #9 2.767 0.543 0.921 -0.378 -1.833 3.793 0.025
H5 #17 C10 #12 2.684 0.470 0.845 -0.375 2.518 3.599 0.028
H8 #18 N1 #2 3.476 -0.031 0.033 -0.064 -7.374 3.489 0.031
H8 #18 C1 #3 3.845 -0.025 0.013 -0.038 5.386 3.633 0.027
H8 #18 C6 #8 3.398 -0.004 0.097 -0.101 0.156 3.793 0.025
H8 #18 C10 #12 2.675 0.491 0.874 -0.383 1.895 3.599 0.028
H8 #18 C11 #13 2.798 0.265 0.552 -0.287 0.000 3.599 0.028
H8 #18 C12 #14 2.798 0.265 0.552 -0.287 0.000 3.599 0.028
H111 #19 N1 #2 2.696 0.321 0.653 -0.332 0.000 3.489 0.031
H111 #19 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027
H111 #19 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025
H111 #19 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025
H111 #19 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025
H111 #19 C12 #14 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H211 #20 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H211 #20 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027
H211 #20 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H211 #20 C12 #14 2.759 0.324 0.638 -0.314 0.000 3.599 0.028
H311 #21 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031
H311 #21 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H311 #21 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025
H311 #21 C12 #14 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H311 #21 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H110 #22 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025
H110 #22 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025
H110 #22 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025
H110 #22 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H210 #23 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025
H210 #23 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025
H210 #23 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025
H210 #23 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022
H310 #24 C5 #7 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025
H310 #24 C6 #8 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025
H310 #24 C8 #10 2.611 1.040 1.587 -0.547 0.000 3.793 0.025
H310 #24 H8 #18 2.335 0.170 0.376 -0.205 0.000 2.970 0.022
H112 #25 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031
H112 #25 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027
H112 #25 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H112 #25 C11 #13 2.759 0.324 0.639 -0.314 0.000 3.599 0.028
H112 #25 H211 #20 2.554 0.023 0.138 -0.115 0.000 2.970 0.022
H112 #25 H311 #21 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022
H212 #26 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031
H212 #26 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025
H212 #26 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025
H212 #26 C11 #13 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H212 #26 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H212 #26 H211 #20 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022
H212 #26 H311 #21 2.603 0.008 0.110 -0.102 0.000 2.970 0.022
H312 #27 N1 #2 2.695 0.322 0.654 -0.332 0.000 3.489 0.031
H312 #27 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027
H312 #27 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025
H312 #27 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025
H312 #27 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025
H312 #27 C11 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE 981051410
New Structure Name/Conformational Index: DISJOE
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O2N O2 #3 O2N O3 #4 OM2
O4 #5 OC=C N1 #6 NO2 C1 #7 C=C C2 #8 C=C
C3 #9 CR C4 #10 CR H3 #11 HC H4 #12 HC
H5 #13 HC H3F #14 HC H4F #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 32 O2 #3 32 O3 #4 35
O4 #5 6 N1 #6 45 C1 #7 2 C2 #8 2
C3 #9 1 C4 #10 1 H3 #11 5 H4 #12 5
H5 #13 5 H3F #14 5 H4F #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 -1.000
O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H3F #14 0.000 H4F #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.140 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.850
O4 #5 -0.357 N1 #6 0.836 C1 #7 0.344 C2 #8 -0.073
C3 #9 0.280 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000
H5 #13 0.000 H3F #14 0.000 H4F #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.64152
Bond Stretching 2.35311
Angle Bending 13.95021
Out-of-Plane Bending 0.64066
Stretch-Bend -0.65306
Bond Torsion
Rotatable Bonds 6.01642
Ring Bonds 0.00000
Total Torsion 6.01642
Nonbonded
vdW Repulsion 28.83593
vdW Attraction -14.21119
Net vdW 14.62474
Electrostatic 39.70945
RMS gradient = 3.11E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C1 #7 12 2 0 1.734 1.720 0.014 0.045 3.390
O1 #2 N1 #6 32 45 0 1.246 1.233 0.013 0.108 9.420
O2 #3 N1 #6 32 45 0 1.246 1.233 0.013 0.107 9.420
O3 #4 C2 #8 35 2 0 1.270 1.250 0.020 0.286 10.343
O4 #5 C2 #8 6 2 0 1.426 1.373 0.053 0.987 5.520
O4 #5 C3 #9 6 1 0 1.430 1.418 0.012 0.054 5.047
N1 #6 C1 #7 45 2 0 1.455 1.430 0.025 0.207 4.725
C1 #7 C2 #8 2 2 0 1.361 1.333 0.028 0.515 9.505
C3 #9 C4 #10 1 1 0 1.519 1.508 0.011 0.033 4.258
C3 #9 H3 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C3 #9 H3F #14 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #10 H4 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #10 H5 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #10 H4F #15 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.3531
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O4 #5 C3 2 6 1 0 115.222 103.614 11.608 2.625 0.967
O1 N1 #6 O2 32 45 32 0 124.288 128.036 -3.748 0.464 1.467
O1 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294
O2 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294
CL1 C1 #7 N1 12 2 45 0 116.053 115.543 0.510 0.006 1.076
CL1 C1 #7 C2 12 2 2 0 125.286 120.132 5.154 0.523 0.931
N1 C1 #7 C2 45 2 2 0 118.661 109.231 9.430 2.174 1.194
O3 C2 #8 O4 35 2 6 0 122.794 132.391 -9.597 2.525 1.172
O3 C2 #8 C1 35 2 2 0 126.591 137.103 -10.512 2.369 0.911
O4 C2 #8 C1 6 2 2 0 110.615 121.267 -10.652 2.985 1.117
O4 C3 #9 C4 6 1 1 0 107.732 108.133 -0.401 0.004 0.992
O4 C3 #9 H3 6 1 5 0 110.473 108.577 1.896 0.061 0.781
O4 C3 #9 H3F 6 1 5 0 110.472 108.577 1.895 0.061 0.781
C4 C3 #9 H3 1 1 5 0 108.946 110.549 -1.603 0.036 0.636
C4 C3 #9 H3F 1 1 5 0 108.947 110.549 -1.602 0.036 0.636
H3 C3 #9 H3F 5 1 5 0 110.210 108.836 1.374 0.021 0.516
C3 C4 #10 H4 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C3 C4 #10 H5 1 1 5 0 110.893 110.549 0.344 0.002 0.636
C3 C4 #10 H4F 1 1 5 0 110.605 110.549 0.056 0.000 0.636
H4 C4 #10 H5 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H4 C4 #10 H4F 5 1 5 0 106.924 108.836 -1.912 0.042 0.516
H5 C4 #10 H4F 5 1 5 0 108.853 108.836 0.017 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 13.9502
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O4 #5 C3 2 6 1 0 115.222 11.608 0.053 0.574 0.375
C3 O4 #5 C2 1 6 2 0 115.222 11.608 0.012 0.056 0.157
O1 N1 #6 O2 32 45 32 0 124.288 -3.748 0.013 -0.036 0.300
O2 N1 #6 O1 32 45 32 0 124.288 -3.748 0.013 -0.036 0.300
O1 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300
C1 N1 #6 O1 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300
O2 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300
C1 N1 #6 O2 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300
CL1 C1 #7 N1 12 2 45 0 116.053 0.510 0.014 0.009 0.500
N1 C1 #7 CL1 45 2 12 0 116.053 0.510 0.025 0.010 0.300
CL1 C1 #7 C2 12 2 2 0 125.286 5.154 0.014 0.089 0.500
C2 C1 #7 CL1 2 2 12 0 125.286 5.154 0.028 0.110 0.300
N1 C1 #7 C2 45 2 2 0 118.661 9.430 0.025 0.180 0.300
C2 C1 #7 N1 2 2 45 0 118.661 9.430 0.028 0.201 0.300
O3 C2 #8 O4 35 2 6 0 122.794 -9.597 0.020 -0.145 0.300
O4 C2 #8 O3 6 2 35 0 122.794 -9.597 0.053 -0.380 0.300
O3 C2 #8 C1 35 2 2 0 126.591 -10.512 0.020 -0.158 0.300
C1 C2 #8 O3 2 2 35 0 126.591 -10.512 0.028 -0.224 0.300
O4 C2 #8 C1 6 2 2 0 110.615 -10.652 0.053 -0.809 0.576
C1 C2 #8 O4 2 2 6 0 110.615 -10.652 0.028 -0.089 0.118
O4 C3 #9 C4 6 1 1 0 107.732 -0.401 0.012 -0.005 0.417
C4 C3 #9 O4 1 1 6 0 107.732 -0.401 0.011 -0.002 0.173
O4 C3 #9 H3 6 1 5 0 110.473 1.896 0.012 0.026 0.436
H3 C3 #9 O4 5 1 6 0 110.473 1.896 0.003 0.000 0.013
O4 C3 #9 H3F 6 1 5 0 110.472 1.895 0.012 0.026 0.436
H3F C3 #9 O4 5 1 6 0 110.472 1.895 0.003 0.000 0.013
C4 C3 #9 H3 1 1 5 0 108.946 -1.603 0.011 -0.010 0.227
H3 C3 #9 C4 5 1 1 0 108.946 -1.603 0.003 -0.001 0.070
C4 C3 #9 H3F 1 1 5 0 108.947 -1.602 0.011 -0.010 0.227
H3F C3 #9 C4 5 1 1 0 108.947 -1.602 0.003 -0.001 0.070
H3 C3 #9 H3F 5 1 5 0 110.210 1.374 0.003 0.001 0.115
H3F C3 #9 H3 5 1 5 0 110.210 1.374 0.003 0.001 0.115
C3 C4 #10 H4 1 1 5 0 110.608 0.059 0.011 0.000 0.227
H4 C4 #10 C3 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C3 C4 #10 H5 1 1 5 0 110.893 0.344 0.011 0.002 0.227
H5 C4 #10 C3 5 1 1 0 110.893 0.344 0.001 0.000 0.070
C3 C4 #10 H4F 1 1 5 0 110.605 0.056 0.011 0.000 0.227
H4F C4 #10 C3 5 1 1 0 110.605 0.056 0.002 0.000 0.070
H4 C4 #10 H5 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H5 C4 #10 H4 5 1 5 0 108.849 0.013 0.001 0.000 0.115
H4 C4 #10 H4F 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115
H4F C4 #10 H4 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115
H5 C4 #10 H4F 5 1 5 0 108.853 0.017 0.001 0.000 0.115
H4F C4 #10 H5 5 1 5 0 108.853 0.017 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6531
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 O2 C1 #7 32 45 32 2 -8.441 0.234 0.150
O1 N1 C1 O2 #3 32 45 2 32 7.861 0.203 0.150
O2 N1 C1 O1 #2 32 45 2 32 -7.861 0.203 0.150
CL1 C1 N1 C2 #8 12 2 45 2 0.000 0.000 0.020
CL1 C1 C2 N1 #6 12 2 2 45 0.000 0.000 0.020
N1 C1 C2 CL1 #1 45 2 2 12 0.000 0.000 0.020
O3 C2 O4 C1 #7 35 2 6 2 0.000 0.000 0.020
O3 C2 C1 O4 #5 35 2 2 6 0.000 0.000 0.020
O4 C2 C1 O3 #4 6 2 2 35 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6407
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C1 #7 N1 #6 O1 12 2 45 32 0 -85.565 2.187 0.000 2.200 0.000
CL1 C1 #7 N1 #6 O2 12 2 45 32 0 85.563 2.187 0.000 2.200 0.000
CL1 C1 #7 C2 #8 O3 12 2 2 35 0 -179.998 0.000 0.000 12.000 0.000
CL1 C1 #7 C2 #8 O4 12 2 2 6 0 0.000 0.000 0.000 12.000 0.000
O1 N1 #6 C1 #7 C2 32 45 2 2 0 94.438 2.199 0.000 2.212 0.000
O2 N1 #6 C1 #7 C2 32 45 2 2 0 -94.433 2.199 0.000 2.212 0.000
O3 C2 #8 O4 #5 C3 35 2 6 1 0 -0.002 0.000 0.000 3.100 0.000
O3 C2 #8 C1 #7 N1 35 2 2 45 0 -0.002 0.000 0.000 12.000 0.000
O4 C2 #8 C1 #7 N1 6 2 2 45 0 179.997 0.000 0.000 12.000 0.000
O4 C3 #9 C4 #10 H4 6 1 1 5 0 59.139 0.295 -0.654 1.072 0.279
O4 C3 #9 C4 #10 H5 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279
O4 C3 #9 C4 #10 H4F 6 1 1 5 0 -59.132 0.295 -0.654 1.072 0.279
C1 C2 #8 O4 #5 C3 2 2 6 1 0 179.999 0.000 -1.953 3.953 -1.055
C2 O4 #5 C3 #9 C4 2 6 1 1 0 -179.998 0.000 0.000 0.000 0.200
C2 O4 #5 C3 #9 H3 2 6 1 5 0 -61.102 0.000 0.000 0.000 0.306
C2 O4 #5 C3 #9 H3F 2 6 1 5 0 61.106 0.000 0.000 0.000 0.306
H3 C3 #9 C4 #10 H4 5 1 1 5 0 -60.729 -0.843 0.284 -1.386 0.314
H3 C3 #9 C4 #10 H5 5 1 1 5 0 60.134 -0.830 0.284 -1.386 0.314
H3 C3 #9 C4 #10 H4F 5 1 1 5 0 -179.000 0.000 0.284 -1.386 0.314
H4 C4 #10 C3 #9 H3F 5 1 1 5 0 179.006 0.000 0.284 -1.386 0.314
H5 C4 #10 C3 #9 H3F 5 1 1 5 0 -60.131 -0.830 0.284 -1.386 0.314
H3F C3 #9 C4 #10 H4F 5 1 1 5 0 60.735 -0.843 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 6.0164
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.351 14.625 28.836 -14.211 39.709 6.016
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #2 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135
O2 #3 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135
O3 #4 CL1 #1 3.958 -0.118 0.307 -0.425 7.395 4.203 0.143
O3 #4 O1 #2 3.430 0.100 0.478 -0.379 42.175 4.030 0.066
O3 #4 O2 #3 3.430 0.100 0.478 -0.379 42.175 4.030 0.066
O4 #5 CL1 #1 2.866 2.388 4.218 -1.830 4.265 3.866 0.132
N1 #6 O3 #4 2.828 3.645 5.446 -1.800 -61.464 4.178 0.073
N1 #6 O4 #5 3.658 -0.063 0.122 -0.185 -20.022 3.827 0.069
C2 #8 O1 #2 3.171 0.369 0.909 -0.540 2.947 3.955 0.064
C2 #8 O2 #3 3.171 0.369 0.909 -0.540 2.947 3.955 0.064
C3 #9 CL1 #1 4.291 -0.119 0.058 -0.177 -2.999 4.017 0.136
C3 #9 O3 #4 2.732 4.469 6.491 -2.022 -21.305 4.141 0.069
C3 #9 C1 #7 3.594 0.014 0.316 -0.302 6.591 4.075 0.067
C4 #10 CL1 #1 4.876 -0.065 0.011 -0.076 0.000 4.017 0.136
C4 #10 O3 #4 4.229 -0.068 0.053 -0.121 0.000 4.141 0.069
C4 #10 C1 #7 4.667 -0.043 0.011 -0.055 0.000 4.075 0.067
C4 #10 C2 #8 3.706 -0.029 0.218 -0.247 0.000 4.075 0.067
H3 #11 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025
H3 #11 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025
H3 #11 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025
H4 #12 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035
H4 #12 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H4 #12 H3 #11 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H5 #13 O4 #5 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035
H5 #13 H3 #11 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H3F #14 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025
H3F #14 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025
H3F #14 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025
H3F #14 H4 #12 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H3F #14 H5 #13 2.488 0.050 0.186 -0.136 0.000 2.970 0.022
H4F #15 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035
H4F #15 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025
H4F #15 H3 #11 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022
H4F #15 H3F #14 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE 981051410
New Structure Name/Conformational Index: DITRAZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C1 #2 CNN+ N1 #3 NCN+ N2 #4 NCN+
N3 #5 NR C2 #6 CR H1 #7 HNN+ H2 #8 HNN+
H33 #9 HNN+ H4 #10 HNR H5 #11 HNR H6 #12 HC
H7 #13 HC H8 #14 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C1 #2 57 N1 #3 55 N2 #4 55
N3 #5 8 C2 #6 1 H1 #7 36 H2 #8 36
H33 #9 36 H4 #10 23 H5 #11 23 H6 #12 5
H7 #13 5 H8 #14 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C1 #2 0.000 N1 #3 0.500 N2 #4 0.500
N3 #5 0.000 C2 #6 0.000 H1 #7 0.000 H2 #8 0.000
H33 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.361 C1 #2 0.840 N1 #3 -0.754 N2 #4 -0.527
N3 #5 -0.497 C2 #6 0.230 H1 #7 0.450 H2 #8 0.450
H33 #9 0.450 H4 #10 0.360 H5 #11 0.360 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.28389
Bond Stretching 0.60259
Angle Bending 5.16654
Out-of-Plane Bending 0.01530
Stretch-Bend 0.36681
Bond Torsion
Rotatable Bonds 7.91212
Ring Bonds 0.00000
Total Torsion 7.91212
Nonbonded
vdW Repulsion 10.84520
vdW Attraction -6.32042
Net vdW 4.52478
Electrostatic 6.69575
RMS gradient = 3.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #2 15 57 0 1.734 1.713 0.021 0.116 3.993
S1 #1 C2 #6 15 1 0 1.809 1.805 0.004 0.004 2.893
C1 #2 N1 #3 57 55 0 1.313 1.319 -0.006 0.019 7.227
C1 #2 N2 #4 57 55 0 1.334 1.319 0.015 0.114 7.227
N1 #3 H1 #7 55 36 0 1.009 1.014 -0.005 0.012 6.744
N1 #3 H2 #8 55 36 0 1.014 1.014 0.000 0.000 6.744
N2 #4 N3 #5 55 8 0 1.392 1.360 0.032 0.296 4.229
N2 #4 H33 #9 55 36 0 1.019 1.014 0.005 0.012 6.744
N3 #5 H4 #10 8 23 0 1.026 1.019 0.007 0.021 6.490
N3 #5 H5 #11 8 23 0 1.023 1.019 0.004 0.009 6.490
C2 #6 H6 #12 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H8 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.6026
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 57 15 1 0 99.670 98.686 0.984 0.027 1.301
S1 C1 #2 N1 15 57 55 0 115.473 123.646 -8.173 1.522 0.983
S1 C1 #2 N2 15 57 55 0 123.295 123.646 -0.351 0.003 0.983
N1 C1 #2 N2 55 57 55 0 121.216 126.476 -5.260 0.538 0.855
C1 N1 #3 H1 57 55 36 0 123.430 119.499 3.931 0.218 0.663
C1 N1 #3 H2 57 55 36 0 117.682 119.499 -1.817 0.049 0.663
H1 N1 #3 H2 36 55 36 0 118.878 117.729 1.149 0.010 0.355
C1 N2 #4 N3 57 55 8 0 120.059 113.209 6.850 1.233 1.259
C1 N2 #4 H33 57 55 36 0 118.385 119.499 -1.114 0.018 0.663
N3 N2 #4 H33 8 55 36 0 121.515 122.000 -0.485 0.003 0.656
N2 N3 #5 H4 55 8 23 0 112.085 106.000 6.085 0.675 0.868
N2 N3 #5 H5 55 8 23 0 111.850 106.000 5.850 0.625 0.868
H4 N3 #5 H5 23 8 23 0 110.235 105.998 4.237 0.227 0.595
S1 C2 #6 H6 15 1 5 0 110.602 109.609 0.993 0.012 0.576
S1 C2 #6 H7 15 1 5 0 110.171 109.609 0.562 0.004 0.576
S1 C2 #6 H8 15 1 5 0 109.384 109.609 -0.225 0.001 0.576
H6 C2 #6 H7 5 1 5 0 109.199 108.836 0.363 0.001 0.516
H6 C2 #6 H8 5 1 5 0 108.703 108.836 -0.133 0.000 0.516
H7 C2 #6 H8 5 1 5 0 108.742 108.836 -0.094 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 5.1665
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 57 15 1 0 99.670 0.984 0.021 0.015 0.300
C2 S1 #1 C1 1 15 57 0 99.670 0.984 0.004 0.003 0.300
S1 C1 #2 N1 15 57 55 0 115.473 -8.173 0.021 -0.211 0.500
N1 C1 #2 S1 55 57 15 0 115.473 -8.173 -0.006 0.037 0.300
S1 C1 #2 N2 15 57 55 0 123.295 -0.351 0.021 -0.009 0.500
N2 C1 #2 S1 55 57 15 0 123.295 -0.351 0.015 -0.004 0.300
N1 C1 #2 N2 55 57 55 0 121.216 -5.260 -0.006 0.010 0.125
N2 C1 #2 N1 55 57 55 0 121.216 -5.260 0.015 -0.025 0.125
C1 N1 #3 H1 57 55 36 0 123.430 3.931 -0.006 -0.005 0.080
H1 N1 #3 C1 36 55 57 0 123.430 3.931 -0.005 -0.005 0.093
C1 N1 #3 H2 57 55 36 0 117.682 -1.817 -0.006 0.002 0.080
H2 N1 #3 C1 36 55 57 0 117.682 -1.817 0.000 0.000 0.093
H1 N1 #3 H2 36 55 36 0 118.878 1.149 -0.005 -0.002 0.106
H2 N1 #3 H1 36 55 36 0 118.878 1.149 0.000 0.000 0.106
C1 N2 #4 N3 57 55 8 0 120.059 6.850 0.015 0.077 0.300
N3 N2 #4 C1 8 55 57 0 120.059 6.850 0.032 0.166 0.300
C1 N2 #4 H33 57 55 36 0 118.385 -1.114 0.015 -0.003 0.080
H33 N2 #4 C1 36 55 57 0 118.385 -1.114 0.005 -0.001 0.093
N3 N2 #4 H33 8 55 36 0 121.515 -0.485 0.032 -0.012 0.300
H33 N2 #4 N3 36 55 8 0 121.515 -0.485 0.005 -0.001 0.100
N2 N3 #5 H4 55 8 23 0 112.085 6.085 0.032 0.148 0.300
H4 N3 #5 N2 23 8 55 0 112.085 6.085 0.007 0.010 0.100
N2 N3 #5 H5 55 8 23 0 111.850 5.850 0.032 0.142 0.300
H5 N3 #5 N2 23 8 55 0 111.850 5.850 0.004 0.007 0.100
H4 N3 #5 H5 23 8 23 0 110.235 4.237 0.007 0.014 0.190
H5 N3 #5 H4 23 8 23 0 110.235 4.237 0.004 0.009 0.190
S1 C2 #6 H6 15 1 5 0 110.602 0.993 0.004 0.003 0.255
H6 C2 #6 S1 5 1 15 0 110.602 0.993 0.000 0.000 0.018
S1 C2 #6 H7 15 1 5 0 110.171 0.562 0.004 0.002 0.255
H7 C2 #6 S1 5 1 15 0 110.171 0.562 0.000 0.000 0.018
S1 C2 #6 H8 15 1 5 0 109.384 -0.225 0.004 -0.001 0.255
H8 C2 #6 S1 5 1 15 0 109.384 -0.225 0.000 0.000 0.018
H6 C2 #6 H7 5 1 5 0 109.199 0.363 0.000 0.000 0.115
H7 C2 #6 H6 5 1 5 0 109.199 0.363 0.000 0.000 0.115
H6 C2 #6 H8 5 1 5 0 108.703 -0.133 0.000 0.000 0.115
H8 C2 #6 H6 5 1 5 0 108.703 -0.133 0.000 0.000 0.115
H7 C2 #6 H8 5 1 5 0 108.742 -0.094 0.000 0.000 0.115
H8 C2 #6 H7 5 1 5 0 108.742 -0.094 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3668
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 N1 N2 #4 15 57 55 55 -1.222 0.003 0.080
S1 C1 N2 N1 #3 15 57 55 55 1.319 0.003 0.080
N1 C1 N2 S1 #1 55 57 55 15 -1.289 0.003 0.080
C1 N1 H1 H2 #8 57 55 36 36 1.054 0.000 0.020
C1 N1 H2 H1 #7 57 55 36 36 -0.994 0.000 0.020
H1 N1 H2 C1 #2 36 55 36 57 1.005 0.000 0.020
C1 N2 N3 H33 #9 57 55 8 36 -2.018 0.002 0.020
C1 N2 H33 N3 #5 57 55 36 8 1.986 0.002 0.020
N3 N2 H33 C1 #2 8 55 36 57 -2.049 0.002 0.020
N2 N3 H4 H5 #11 55 8 23 23 49.989 0.000 0.000
N2 N3 H5 H4 #10 55 8 23 23 -49.876 0.000 0.000
H4 N3 H5 N2 #4 23 8 23 55 49.149 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #2 N1 #3 H1 15 57 55 36 0 179.182 0.002 0.000 10.000 0.000
S1 C1 #2 N1 #3 H2 15 57 55 36 0 0.373 0.000 0.000 10.000 0.000
S1 C1 #2 N2 #4 N3 15 57 55 8 0 1.639 0.008 0.000 10.000 0.000
S1 C1 #2 N2 #4 H33 15 57 55 36 0 179.345 0.001 0.000 10.000 0.000
C1 S1 #1 C2 #6 H6 57 15 1 5 0 61.485 0.001 0.000 0.000 0.400
C1 S1 #1 C2 #6 H7 57 15 1 5 0 -59.336 0.000 0.000 0.000 0.400
C1 S1 #1 C2 #6 H8 57 15 1 5 0 -178.817 0.000 0.000 0.000 0.400
C1 N2 #4 N3 #5 H4 57 55 8 23 0 -29.042 0.848 0.000 3.600 0.000
C1 N2 #4 N3 #5 H5 57 55 8 23 0 -153.433 0.720 0.000 3.600 0.000
N1 C1 #2 S1 #1 C2 55 57 15 1 0 96.899 1.402 0.000 1.423 0.000
N1 C1 #2 N2 #4 N3 55 57 55 8 0 -179.904 0.000 0.000 10.000 0.000
N1 C1 #2 N2 #4 H33 55 57 55 36 0 -2.198 0.974 0.273 8.025 0.692
N2 C1 #2 S1 #1 C2 55 57 15 1 0 -84.563 1.410 0.000 1.423 0.000
N2 C1 #2 N1 #3 H1 55 57 55 36 0 0.610 0.966 0.273 8.025 0.692
N2 C1 #2 N1 #3 H2 55 57 55 36 0 -178.199 0.010 0.273 8.025 0.692
H33 N2 #4 N3 #5 H4 36 55 8 23 0 153.326 0.725 0.000 3.600 0.000
H33 N2 #4 N3 #5 H5 36 55 8 23 0 28.935 0.843 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 7.9121
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.133 4.525 10.845 -6.320 6.696 7.912
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #5 S1 #1 2.993 4.062 6.518 -2.456 14.684 4.215 0.134
N3 #5 N1 #3 3.574 -0.044 0.190 -0.234 25.767 3.872 0.069
C2 #6 N1 #3 3.445 -0.020 0.247 -0.267 -12.366 3.819 0.068
C2 #6 N2 #4 3.423 -0.012 0.266 -0.278 -8.698 3.819 0.068
C2 #6 N3 #5 3.526 0.008 0.318 -0.309 -10.615 3.984 0.070
H1 #7 N2 #4 2.578 0.137 0.400 -0.263 -22.494 3.146 0.036
H2 #8 S1 #1 2.616 -0.023 0.068 -0.092 -15.175 2.793 0.030
H2 #8 N2 #4 3.207 -0.035 0.028 -0.064 -18.150 3.146 0.036
H2 #8 C2 #6 3.467 -0.030 0.016 -0.046 9.772 3.276 0.033
H33 #9 N1 #3 2.509 0.225 0.537 -0.312 -33.034 3.146 0.036
H33 #9 H1 #7 2.360 -0.007 0.077 -0.084 27.901 2.614 0.022
H4 #10 S1 #1 2.543 -0.014 0.097 -0.110 -16.640 2.793 0.030
H4 #10 C1 #2 2.510 0.349 0.707 -0.358 29.411 3.252 0.033
H4 #10 C2 #6 3.309 -0.033 0.029 -0.062 8.186 3.276 0.033
H5 #11 C1 #2 3.187 -0.033 0.043 -0.076 23.261 3.252 0.033
H5 #11 H33 #9 2.351 -0.005 0.081 -0.086 16.801 2.614 0.022
H6 #12 C1 #2 2.911 0.116 0.330 -0.214 0.000 3.563 0.029
H6 #12 N2 #4 3.187 -0.025 0.077 -0.102 0.000 3.409 0.033
H6 #12 N3 #5 3.005 0.106 0.308 -0.202 0.000 3.667 0.028
H6 #12 H4 #10 2.947 -0.019 0.011 -0.030 0.000 2.792 0.021
H7 #13 C1 #2 2.885 0.138 0.365 -0.227 0.000 3.563 0.029
H7 #13 N1 #3 3.224 -0.028 0.066 -0.094 0.000 3.409 0.033
H7 #13 N2 #4 3.729 -0.026 0.010 -0.036 0.000 3.409 0.033
H8 #14 C1 #2 3.684 -0.028 0.019 -0.046 0.000 3.563 0.029
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4- 981051410
New Structure Name/Conformational Index: DITYAG10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL O1 #2 O=CR C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 C=OR C8 #10 CR C9 #11 CR4R C10 #12 CR4R
C11 #13 CR4R C12 #14 CR4R H2 #15 HC H3 #16 HC
H5 #17 HC H6 #18 HC H81 #19 HC H82 #20 HC
H9 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC
H112 #25 HC H121 #26 HC H122 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 O1 #2 7 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 3 C8 #10 1 C9 #11 20 C10 #12 20
C11 #13 20 C12 #14 20 H2 #15 5 H3 #16 5
H5 #17 5 H6 #18 5 H81 #19 5 H82 #20 5
H9 #21 5 H101 #22 5 H102 #23 5 H111 #24 5
H112 #25 5 H121 #26 5 H122 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000
H5 #17 0.000 H6 #18 0.000 H81 #19 0.000 H82 #20 0.000
H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000
H112 #25 0.000 H121 #26 0.000 H122 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.177 O1 #2 -0.570 C1 #3 0.086 C2 #4 -0.150
C3 #5 -0.150 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150
C7 #9 0.423 C8 #10 0.061 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150
H5 #17 0.150 H6 #18 0.150 H81 #19 0.000 H82 #20 0.000
H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000
H112 #25 0.000 H121 #26 0.000 H122 #27 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 46.54243
Bond Stretching 2.75221
Angle Bending 3.87574
Out-of-Plane Bending 0.00009
Stretch-Bend 0.01650
Bond Torsion
Rotatable Bonds -0.56691
Ring Bonds 6.16252
Total Torsion 5.59560
Nonbonded
vdW Repulsion 48.40568
vdW Attraction -25.21815
Net vdW 23.18753
Electrostatic 11.11476
RMS gradient = 2.80E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C4 #6 12 37 0 1.720 1.721 -0.001 0.000 3.378
O1 #2 C7 #9 7 3 0 1.229 1.222 0.007 0.050 12.950
C1 #3 C2 #4 37 37 0 1.401 1.374 0.027 0.281 5.573
C1 #3 C6 #8 37 37 0 1.403 1.374 0.029 0.329 5.573
C1 #3 C7 #9 37 3 1 1.496 1.457 0.039 0.457 4.488
C2 #4 C3 #5 37 37 0 1.400 1.374 0.026 0.254 5.573
C2 #4 H2 #15 37 5 0 1.086 1.084 0.002 0.001 5.306
C3 #5 C4 #6 37 37 0 1.394 1.374 0.020 0.154 5.573
C3 #5 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.392 1.374 0.018 0.129 5.573
C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573
C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #8 H6 #18 37 5 0 1.089 1.084 0.005 0.011 5.306
C7 #9 C8 #10 3 1 0 1.518 1.492 0.026 0.194 4.190
C8 #10 C9 #11 1 20 0 1.525 1.504 0.021 0.142 4.650
C8 #10 H81 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #10 H82 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #11 C10 #12 20 20 0 1.553 1.526 0.027 0.185 3.663
C9 #11 C12 #14 20 20 0 1.552 1.526 0.026 0.172 3.663
C9 #11 H9 #21 20 5 0 1.100 1.093 0.007 0.018 4.852
C10 #12 C11 #13 20 20 0 1.542 1.526 0.016 0.066 3.663
C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.004 4.852
C10 #12 H102 #23 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 C12 #14 20 20 0 1.542 1.526 0.016 0.067 3.663
C11 #13 H111 #24 20 5 0 1.093 1.093 0.000 0.000 4.852
C11 #13 H112 #25 20 5 0 1.096 1.093 0.003 0.003 4.852
C12 #14 H121 #26 20 5 0 1.096 1.093 0.003 0.004 4.852
C12 #14 H122 #27 20 5 0 1.093 1.093 0.000 0.000 4.852
TOTAL BOND STRAIN ENERGY = 2.7522
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 37 37 37 0 119.197 119.977 -0.780 0.009 0.669
C2 C1 #3 C7 37 37 3 1 122.452 114.475 7.977 1.051 0.798
C6 C1 #3 C7 37 37 3 1 118.351 114.475 3.876 0.256 0.798
C1 C2 #4 C3 37 37 37 0 120.157 119.977 0.180 0.000 0.669
C1 C2 #4 H2 37 37 5 0 121.759 120.571 1.188 0.017 0.563
C3 C2 #4 H2 37 37 5 0 118.083 120.571 -2.488 0.078 0.563
C2 C3 #5 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669
C2 C3 #5 H3 37 37 5 0 119.725 120.571 -0.846 0.009 0.563
C4 C3 #5 H3 37 37 5 0 120.237 120.571 -0.334 0.001 0.563
CL1 C4 #6 C3 12 37 37 0 119.787 118.495 1.292 0.034 0.950
CL1 C4 #6 C5 12 37 37 0 119.879 118.495 1.384 0.040 0.950
C3 C4 #6 C5 37 37 37 0 120.334 119.977 0.357 0.002 0.669
C4 C5 #7 C6 37 37 37 0 119.711 119.977 -0.266 0.001 0.669
C4 C5 #7 H5 37 37 5 0 120.607 120.571 0.036 0.000 0.563
C6 C5 #7 H5 37 37 5 0 119.682 120.571 -0.889 0.010 0.563
C1 C6 #8 C5 37 37 37 0 120.564 119.977 0.587 0.005 0.669
C1 C6 #8 H6 37 37 5 0 120.263 120.571 -0.308 0.001 0.563
C5 C6 #8 H6 37 37 5 0 119.173 120.571 -1.398 0.024 0.563
O1 C7 #9 C1 7 3 37 1 119.107 119.968 -0.861 0.012 0.734
O1 C7 #9 C8 7 3 1 0 122.075 124.410 -2.335 0.114 0.938
C1 C7 #9 C8 37 3 1 1 118.818 115.191 3.627 0.295 1.051
C7 C8 #10 C9 3 1 20 0 113.783 111.830 1.953 0.080 0.969
C7 C8 #10 H81 3 1 5 0 107.926 108.385 -0.459 0.003 0.650
C7 C8 #10 H82 3 1 5 0 108.250 108.385 -0.135 0.000 0.650
C9 C8 #10 H81 20 1 5 0 108.499 111.000 -2.501 0.099 0.706
C9 C8 #10 H82 20 1 5 0 109.546 111.000 -1.454 0.033 0.706
H81 C8 #10 H82 5 1 5 0 108.723 108.836 -0.113 0.000 0.516
C8 C9 #11 C10 1 20 20 0 117.293 113.313 3.980 0.169 0.502
C8 C9 #11 C12 1 20 20 0 115.808 113.313 2.495 0.067 0.502
C8 C9 #11 H9 1 20 5 0 111.322 114.057 -2.735 0.070 0.417
C10 C9 #11 C12 20 20 20 4 86.616 90.294 -3.678 0.350 1.149
C10 C9 #11 H9 20 20 5 0 112.271 113.940 -1.669 0.035 0.564
C12 C9 #11 H9 20 20 5 0 111.429 113.940 -2.511 0.079 0.564
C9 C10 #12 C11 20 20 20 4 87.289 90.294 -3.005 0.232 1.149
C9 C10 #12 H101 20 20 5 0 114.530 113.940 0.590 0.004 0.564
C9 C10 #12 H102 20 20 5 0 115.772 113.940 1.832 0.041 0.564
C11 C10 #12 H101 20 20 5 0 113.568 113.940 -0.372 0.002 0.564
C11 C10 #12 H102 20 20 5 0 115.542 113.940 1.602 0.031 0.564
H101 C10 #12 H102 5 20 5 0 108.970 109.107 -0.137 0.000 0.439
C10 C11 #13 C12 20 20 20 4 87.360 90.294 -2.934 0.221 1.149
C10 C11 #13 H111 20 20 5 0 115.843 113.940 1.903 0.044 0.564
C10 C11 #13 H112 20 20 5 0 113.735 113.940 -0.205 0.001 0.564
C12 C11 #13 H111 20 20 5 0 115.852 113.940 1.912 0.045 0.564
C12 C11 #13 H112 20 20 5 0 113.742 113.940 -0.198 0.000 0.564
H111 C11 #13 H112 5 20 5 0 109.105 109.107 -0.002 0.000 0.439
C9 C12 #14 C11 20 20 20 4 87.320 90.294 -2.974 0.227 1.149
C9 C12 #14 H121 20 20 5 0 114.611 113.940 0.671 0.006 0.564
C9 C12 #14 H122 20 20 5 0 115.718 113.940 1.778 0.039 0.564
C11 C12 #14 H121 20 20 5 0 113.490 113.940 -0.450 0.003 0.564
C11 C12 #14 H122 20 20 5 0 115.617 113.940 1.677 0.034 0.564
H121 C12 #14 H122 5 20 5 0 108.931 109.107 -0.176 0.000 0.439
TOTAL ANGLE STRAIN ENERGY = 3.8757
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C6 37 37 37 0 119.197 -0.780 0.027 0.022 -0.411
C6 C1 #3 C2 37 37 37 0 119.197 -0.780 0.029 0.024 -0.411
C2 C1 #3 C7 37 37 3 1 122.452 7.977 0.027 0.118 0.217
C7 C1 #3 C2 3 37 37 1 122.452 7.977 0.039 0.140 0.179
C6 C1 #3 C7 37 37 3 1 118.351 3.876 0.029 0.062 0.217
C7 C1 #3 C6 3 37 37 1 118.351 3.876 0.039 0.068 0.179
C1 C2 #4 C3 37 37 37 0 120.157 0.180 0.027 -0.005 -0.411
C3 C2 #4 C1 37 37 37 0 120.157 0.180 0.026 -0.005 -0.411
C1 C2 #4 H2 37 37 5 0 121.759 1.188 0.027 0.020 0.250
H2 C2 #4 C1 5 37 37 0 121.759 1.188 0.002 0.002 0.279
C3 C2 #4 H2 37 37 5 0 118.083 -2.488 0.026 -0.040 0.250
H2 C2 #4 C3 5 37 37 0 118.083 -2.488 0.002 -0.003 0.279
C2 C3 #5 C4 37 37 37 0 120.037 0.060 0.026 -0.002 -0.411
C4 C3 #5 C2 37 37 37 0 120.037 0.060 0.020 -0.001 -0.411
C2 C3 #5 H3 37 37 5 0 119.725 -0.846 0.026 -0.014 0.250
H3 C3 #5 C2 5 37 37 0 119.725 -0.846 0.003 -0.002 0.279
C4 C3 #5 H3 37 37 5 0 120.237 -0.334 0.020 -0.004 0.250
H3 C3 #5 C4 5 37 37 0 120.237 -0.334 0.003 -0.001 0.279
CL1 C4 #6 C3 12 37 37 0 119.787 1.292 -0.001 -0.002 0.500
C3 C4 #6 CL1 37 37 12 0 119.787 1.292 0.020 0.019 0.300
CL1 C4 #6 C5 12 37 37 0 119.879 1.384 -0.001 -0.002 0.500
C5 C4 #6 CL1 37 37 12 0 119.879 1.384 0.018 0.019 0.300
C3 C4 #6 C5 37 37 37 0 120.334 0.357 0.020 -0.007 -0.411
C5 C4 #6 C3 37 37 37 0 120.334 0.357 0.018 -0.007 -0.411
C4 C5 #7 C6 37 37 37 0 119.711 -0.266 0.018 0.005 -0.411
C6 C5 #7 C4 37 37 37 0 119.711 -0.266 0.024 0.007 -0.411
C4 C5 #7 H5 37 37 5 0 120.607 0.036 0.018 0.000 0.250
H5 C5 #7 C4 5 37 37 0 120.607 0.036 0.003 0.000 0.279
C6 C5 #7 H5 37 37 5 0 119.682 -0.889 0.024 -0.013 0.250
H5 C5 #7 C6 5 37 37 0 119.682 -0.889 0.003 -0.002 0.279
C1 C6 #8 C5 37 37 37 0 120.564 0.587 0.029 -0.018 -0.411
C5 C6 #8 C1 37 37 37 0 120.564 0.587 0.024 -0.014 -0.411
C1 C6 #8 H6 37 37 5 0 120.263 -0.308 0.029 -0.006 0.250
H6 C6 #8 C1 5 37 37 0 120.263 -0.308 0.005 -0.001 0.279
C5 C6 #8 H6 37 37 5 0 119.173 -1.398 0.024 -0.021 0.250
H6 C6 #8 C5 5 37 37 0 119.173 -1.398 0.005 -0.005 0.279
O1 C7 #9 C1 7 3 37 2 119.107 -0.861 0.007 -0.011 0.707
C1 C7 #9 O1 37 3 7 2 119.107 -0.861 0.039 -0.001 0.007
O1 C7 #9 C8 7 3 1 0 122.075 -2.335 0.007 -0.037 0.856
C8 C7 #9 O1 1 3 7 0 122.075 -2.335 0.026 -0.023 0.154
C1 C7 #9 C8 37 3 1 2 118.818 3.627 0.039 0.074 0.207
C8 C7 #9 C1 1 3 37 2 118.818 3.627 0.026 0.051 0.217
C7 C8 #10 C9 3 1 20 0 113.783 1.953 0.026 0.038 0.300
C9 C8 #10 C7 20 1 3 0 113.783 1.953 0.021 0.031 0.300
C7 C8 #10 H81 3 1 5 0 107.926 -0.459 0.026 -0.005 0.157
H81 C8 #10 C7 5 1 3 0 107.926 -0.459 0.003 0.000 0.115
C7 C8 #10 H82 3 1 5 0 108.250 -0.135 0.026 -0.001 0.157
H82 C8 #10 C7 5 1 3 0 108.250 -0.135 0.003 0.000 0.115
C9 C8 #10 H81 20 1 5 0 108.499 -2.501 0.021 -0.043 0.327
H81 C8 #10 C9 5 1 20 0 108.499 -2.501 0.003 -0.001 0.069
C9 C8 #10 H82 20 1 5 0 109.546 -1.454 0.021 -0.025 0.327
H82 C8 #10 C9 5 1 20 0 109.546 -1.454 0.003 -0.001 0.069
H81 C8 #10 H82 5 1 5 0 108.723 -0.113 0.003 0.000 0.115
H82 C8 #10 H81 5 1 5 0 108.723 -0.113 0.003 0.000 0.115
C8 C9 #11 C10 1 20 20 0 117.293 3.980 0.021 0.038 0.179
C10 C9 #11 C8 20 20 1 0 117.293 3.980 0.027 0.001 0.004
C8 C9 #11 C12 1 20 20 0 115.808 2.495 0.021 0.024 0.179
C12 C9 #11 C8 20 20 1 0 115.808 2.495 0.026 0.001 0.004
C8 C9 #11 H9 1 20 5 0 111.322 -2.735 0.021 -0.042 0.290
H9 C9 #11 C8 5 20 1 0 111.322 -2.735 0.007 -0.005 0.098
C10 C9 #11 C12 20 20 20 4 86.616 -3.678 0.027 -0.071 0.283
C12 C9 #11 C10 20 20 20 4 86.616 -3.678 0.026 -0.069 0.283
C10 C9 #11 H9 20 20 5 0 112.271 -1.669 0.027 -0.009 0.079
H9 C9 #11 C10 5 20 20 0 112.271 -1.669 0.007 -0.003 0.101
C12 C9 #11 H9 20 20 5 0 111.429 -2.511 0.026 -0.013 0.079
H9 C9 #11 C12 5 20 20 0 111.429 -2.511 0.007 -0.005 0.101
C9 C10 #12 C11 20 20 20 4 87.289 -3.005 0.027 -0.058 0.283
C11 C10 #12 C9 20 20 20 4 87.289 -3.005 0.016 -0.034 0.283
C9 C10 #12 H101 20 20 5 0 114.530 0.590 0.027 0.003 0.079
H101 C10 #12 C9 5 20 20 0 114.530 0.590 0.003 0.001 0.101
C9 C10 #12 H102 20 20 5 0 115.772 1.832 0.027 0.010 0.079
H102 C10 #12 C9 5 20 20 0 115.772 1.832 0.000 0.000 0.101
C11 C10 #12 H101 20 20 5 0 113.568 -0.372 0.016 -0.001 0.079
H101 C10 #12 C11 5 20 20 0 113.568 -0.372 0.003 0.000 0.101
C11 C10 #12 H102 20 20 5 0 115.542 1.602 0.016 0.005 0.079
H102 C10 #12 C11 5 20 20 0 115.542 1.602 0.000 0.000 0.101
H101 C10 #12 H102 5 20 5 0 108.970 -0.137 0.003 0.000 0.182
H102 C10 #12 H101 5 20 5 0 108.970 -0.137 0.000 0.000 0.182
C10 C11 #13 C12 20 20 20 4 87.360 -2.934 0.016 -0.034 0.283
C12 C11 #13 C10 20 20 20 4 87.360 -2.934 0.016 -0.034 0.283
C10 C11 #13 H111 20 20 5 0 115.843 1.903 0.016 0.006 0.079
H111 C11 #13 C10 5 20 20 0 115.843 1.903 0.000 0.000 0.101
C10 C11 #13 H112 20 20 5 0 113.735 -0.205 0.016 -0.001 0.079
H112 C11 #13 C10 5 20 20 0 113.735 -0.205 0.003 0.000 0.101
C12 C11 #13 H111 20 20 5 0 115.852 1.912 0.016 0.006 0.079
H111 C11 #13 C12 5 20 20 0 115.852 1.912 0.000 0.000 0.101
C12 C11 #13 H112 20 20 5 0 113.742 -0.198 0.016 -0.001 0.079
H112 C11 #13 C12 5 20 20 0 113.742 -0.198 0.003 0.000 0.101
H111 C11 #13 H112 5 20 5 0 109.105 -0.002 0.000 0.000 0.182
H112 C11 #13 H111 5 20 5 0 109.105 -0.002 0.003 0.000 0.182
C9 C12 #14 C11 20 20 20 4 87.320 -2.974 0.026 -0.056 0.283
C11 C12 #14 C9 20 20 20 4 87.320 -2.974 0.016 -0.034 0.283
C9 C12 #14 H121 20 20 5 0 114.611 0.671 0.026 0.003 0.079
H121 C12 #14 C9 5 20 20 0 114.611 0.671 0.003 0.001 0.101
C9 C12 #14 H122 20 20 5 0 115.718 1.778 0.026 0.009 0.079
H122 C12 #14 C9 5 20 20 0 115.718 1.778 0.000 0.000 0.101
C11 C12 #14 H121 20 20 5 0 113.490 -0.450 0.016 -0.001 0.079
H121 C12 #14 C11 5 20 20 0 113.490 -0.450 0.003 0.000 0.101
C11 C12 #14 H122 20 20 5 0 115.617 1.677 0.016 0.005 0.079
H122 C12 #14 C11 5 20 20 0 115.617 1.677 0.000 0.000 0.101
H121 C12 #14 H122 5 20 5 0 108.931 -0.176 0.003 0.000 0.182
H122 C12 #14 H121 5 20 5 0 108.931 -0.176 0.000 0.000 0.182
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0165
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 C7 #9 37 37 37 3 0.000 0.000 0.027
C2 C1 C7 C6 #8 37 37 3 37 0.000 0.000 0.027
C6 C1 C7 C2 #4 37 37 3 37 0.000 0.000 0.027
C1 C2 C3 H2 #15 37 37 37 5 0.093 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 -0.095 0.000 0.015
C3 C2 H2 C1 #3 37 37 5 37 0.091 0.000 0.015
C2 C3 C4 H3 #16 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.000 0.000 0.015
CL1 C4 C3 C5 #7 12 37 37 37 0.000 0.000 0.035
CL1 C4 C5 C3 #5 12 37 37 37 0.000 0.000 0.035
C3 C4 C5 CL1 #1 37 37 37 12 0.000 0.000 0.035
C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #18 37 37 37 5 0.000 0.000 0.015
C1 C6 H6 C5 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 H6 C1 #3 37 37 5 37 0.000 0.000 0.015
O1 C7 C1 C8 #10 7 3 37 1 0.089 0.000 0.138
O1 C7 C8 C1 #3 7 3 1 37 -0.092 0.000 0.138
C1 C7 C8 O1 #2 37 3 1 7 0.089 0.000 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C4 #6 C3 #5 C2 12 37 37 37 0 179.993 0.000 0.000 7.000 0.000
CL1 C4 #6 C3 #5 H3 12 37 37 5 0 -0.033 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.996 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.019 0.000 0.000 7.000 0.000
O1 C7 #9 C1 #3 C2 7 3 37 37 1 -178.213 0.002 0.000 2.256 0.000
O1 C7 #9 C1 #3 C6 7 3 37 37 1 1.725 0.002 0.000 2.256 0.000
O1 C7 #9 C8 #10 C9 7 3 1 20 0 -1.491 0.400 0.000 0.400 0.400
O1 C7 #9 C8 #10 H81 7 3 1 5 0 118.972 -0.599 0.659 -1.407 0.308
O1 C7 #9 C8 #10 H82 7 3 1 5 0 -123.517 -0.525 0.659 -1.407 0.308
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000
C1 C7 #9 C8 #10 C9 37 3 1 20 2 178.613 0.001 0.000 0.500 0.350
C1 C7 #9 C8 #10 H81 37 3 1 5 2 -60.924 0.000 0.000 0.000 0.056
C1 C7 #9 C8 #10 H82 37 3 1 5 2 56.587 0.000 0.000 0.000 0.056
C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.061 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 H6 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000
C2 C1 #3 C7 #9 C8 37 37 3 1 1 1.685 0.002 0.000 2.428 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.020 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.058 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C7 37 37 37 3 0 179.995 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.969 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.877 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000
C5 C6 #8 C1 #3 C7 37 37 37 3 0 179.998 0.000 0.000 7.000 0.000
C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000
C6 C1 #3 C7 #9 C8 37 37 3 1 1 -178.376 0.002 0.000 2.428 0.000
C7 C1 #3 C2 #4 H2 3 37 37 5 0 0.105 0.000 0.000 7.000 0.000
C7 C1 #3 C6 #8 H6 3 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C7 C8 #10 C9 #11 C10 3 1 20 20 0 -72.323 0.035 0.000 0.000 0.350
C7 C8 #10 C9 #11 C12 3 1 20 20 0 -172.445 0.014 0.000 0.000 0.350
C7 C8 #10 C9 #11 H9 3 1 20 5 0 58.916 0.000 0.000 0.000 0.350
C8 C9 #11 C10 #12 C11 1 20 20 20 0 -142.478 0.067 -0.063 -0.064 0.140
C8 C9 #11 C10 #12 H101 1 20 20 5 0 -27.745 0.275 0.067 0.081 0.347
C8 C9 #11 C10 #12 H102 1 20 20 5 0 100.362 0.369 0.067 0.081 0.347
C8 C9 #11 C12 #14 C11 1 20 20 20 0 143.865 0.064 -0.063 -0.064 0.140
C8 C9 #11 C12 #14 H121 1 20 20 5 0 29.191 0.263 0.067 0.081 0.347
C8 C9 #11 C12 #14 H122 1 20 20 5 0 -98.884 0.359 0.067 0.081 0.347
C9 C10 #12 C11 #13 C12 20 20 20 20 4 25.232 0.000 0.000 0.000 0.000
C9 C10 #12 C11 #13 H111 20 20 20 5 0 142.792 0.204 -0.057 0.000 0.307
C9 C10 #12 C11 #13 H112 20 20 20 5 0 -89.603 0.122 -0.057 0.000 0.307
C9 C12 #14 C11 #13 C10 20 20 20 20 4 -25.248 0.000 0.000 0.000 0.000
C9 C12 #14 C11 #13 H111 20 20 20 5 0 -142.799 0.204 -0.057 0.000 0.307
C9 C12 #14 C11 #13 H112 20 20 20 5 0 89.580 0.121 -0.057 0.000 0.307
C10 C9 #11 C8 #10 H81 20 20 1 5 0 167.536 0.037 0.000 0.000 0.361
C10 C9 #11 C8 #10 H82 20 20 1 5 0 48.983 0.029 0.000 0.000 0.361
C10 C9 #11 C12 #14 C11 20 20 20 20 4 25.073 0.000 0.000 0.000 0.000
C10 C9 #11 C12 #14 H121 20 20 20 5 0 -89.601 0.122 -0.057 0.000 0.307
C10 C9 #11 C12 #14 H122 20 20 20 5 0 142.323 0.208 -0.057 0.000 0.307
C10 C11 #13 C12 #14 H121 20 20 20 5 0 90.489 0.129 -0.057 0.000 0.307
C10 C11 #13 C12 #14 H122 20 20 20 5 0 -142.592 0.206 -0.057 0.000 0.307
C11 C10 #12 C9 #11 C12 20 20 20 20 4 -25.075 0.000 0.000 0.000 0.000
C11 C10 #12 C9 #11 H9 20 20 20 5 0 86.719 0.097 -0.057 0.000 0.307
C11 C12 #14 C9 #11 H9 20 20 20 5 0 -87.548 0.104 -0.057 0.000 0.307
C12 C9 #11 C8 #10 H81 20 20 1 5 0 67.414 0.013 0.000 0.000 0.361
C12 C9 #11 C8 #10 H82 20 20 1 5 0 -51.139 0.019 0.000 0.000 0.361
C12 C9 #11 C10 #12 H101 20 20 20 5 0 89.658 0.122 -0.057 0.000 0.307
C12 C9 #11 C10 #12 H102 20 20 20 5 0 -142.236 0.208 -0.057 0.000 0.307
C12 C11 #13 C10 #12 H101 20 20 20 5 0 -90.413 0.129 -0.057 0.000 0.307
C12 C11 #13 C10 #12 H102 20 20 20 5 0 142.607 0.206 -0.057 0.000 0.307
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000
H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H81 C8 #10 C9 #11 H9 5 1 20 5 0 -61.225 0.000 0.000 0.000 0.344
H82 C8 #10 C9 #11 H9 5 1 20 5 0 -179.778 0.000 0.000 0.000 0.344
H9 C9 #11 C10 #12 H101 5 20 20 5 0 -158.548 0.120 0.000 0.000 0.424
H9 C9 #11 C10 #12 H102 5 20 20 5 0 -30.441 0.207 0.000 0.000 0.424
H9 C9 #11 C12 #14 H121 5 20 20 5 0 157.778 0.128 0.000 0.000 0.424
H9 C9 #11 C12 #14 H122 5 20 20 5 0 29.703 0.215 0.000 0.000 0.424
H101 C10 #12 C11 #13 H111 5 20 20 5 0 27.146 0.244 0.000 0.000 0.424
H101 C10 #12 C11 #13 H112 5 20 20 5 0 154.752 0.160 0.000 0.000 0.424
H102 C10 #12 C11 #13 H111 5 20 20 5 0 -99.834 0.316 0.000 0.000 0.424
H102 C10 #12 C11 #13 H112 5 20 20 5 0 27.772 0.237 0.000 0.000 0.424
H111 C11 #13 C12 #14 H121 5 20 20 5 0 -27.063 0.244 0.000 0.000 0.424
H111 C11 #13 C12 #14 H122 5 20 20 5 0 99.857 0.317 0.000 0.000 0.424
H112 C11 #13 C12 #14 H121 5 20 20 5 0 -154.683 0.161 0.000 0.000 0.424
H112 C11 #13 C12 #14 H122 5 20 20 5 0 -27.763 0.237 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 5.5956
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
33.735 23.188 48.406 -25.218 11.115 -0.567
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 CL1 #1 4.521 -0.110 0.044 -0.154 -1.108 4.142 0.136
C2 #4 CL1 #1 4.001 -0.130 0.212 -0.342 1.632 4.142 0.136
C2 #4 O1 #2 3.632 -0.042 0.157 -0.199 5.784 3.916 0.061
C4 #6 C1 #3 2.802 3.868 5.692 -1.824 1.333 4.193 0.068
C5 #7 O1 #2 4.163 -0.054 0.028 -0.081 6.739 3.916 0.061
C5 #7 C2 #4 2.798 3.918 5.757 -1.839 1.968 4.193 0.068
C6 #8 CL1 #1 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136
C6 #8 O1 #2 2.766 1.953 3.105 -1.151 7.563 3.916 0.061
C6 #8 C3 #5 2.789 4.039 5.915 -1.876 1.974 4.193 0.068
C7 #9 C3 #5 3.817 -0.050 0.162 -0.212 -4.085 4.095 0.067
C7 #9 C4 #6 4.297 -0.062 0.036 -0.098 5.717 4.095 0.067
C7 #9 C5 #7 3.786 -0.044 0.180 -0.223 -4.118 4.095 0.067
C8 #10 C2 #4 2.984 1.405 2.404 -1.000 -0.751 4.075 0.067
C8 #10 C3 #5 4.383 -0.057 0.026 -0.082 -0.685 4.075 0.067
C8 #10 C6 #8 3.867 -0.058 0.129 -0.187 -0.582 4.075 0.067
C9 #11 O1 #2 2.808 1.045 1.905 -0.861 0.000 3.747 0.067
C9 #11 C1 #3 3.933 -0.063 0.104 -0.168 0.000 4.075 0.067
C9 #11 C2 #4 4.499 -0.051 0.018 -0.069 0.000 4.075 0.067
C10 #12 O1 #2 3.227 0.066 0.417 -0.352 0.000 3.747 0.067
C10 #12 C1 #3 4.657 -0.044 0.012 -0.055 0.000 4.075 0.067
C10 #12 C7 #9 3.285 0.200 0.658 -0.458 0.000 3.961 0.068
C11 #13 C7 #9 4.522 -0.045 0.012 -0.057 0.000 3.961 0.068
C11 #13 C8 #10 3.503 0.000 0.290 -0.291 0.000 3.938 0.068
C12 #14 C7 #9 3.955 -0.068 0.069 -0.137 0.000 3.961 0.068
H2 #15 C4 #6 3.390 -0.003 0.099 -0.102 1.922 3.793 0.025
H2 #15 C5 #7 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H2 #15 C6 #8 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025
H2 #15 C7 #9 2.796 0.300 0.599 -0.300 5.549 3.633 0.027
H2 #15 C8 #10 2.642 0.575 0.990 -0.415 1.129 3.599 0.028
H3 #16 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053
H3 #16 C1 #3 3.411 -0.006 0.092 -0.098 0.931 3.793 0.025
H3 #16 C5 #7 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H3 #16 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H3 #16 H2 #15 2.450 0.071 0.222 -0.151 2.241 2.970 0.022
H5 #17 CL1 #1 2.857 0.576 1.150 -0.574 -2.275 3.713 0.053
H5 #17 C1 #3 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H5 #17 C2 #4 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025
H5 #17 C3 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #18 O1 #2 2.450 0.594 1.072 -0.478 -11.357 3.280 0.036
H6 #18 C2 #4 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025
H6 #18 C3 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025
H6 #18 C4 #6 3.395 -0.004 0.098 -0.101 1.919 3.793 0.025
H6 #18 C7 #9 2.689 0.506 0.891 -0.384 5.766 3.633 0.027
H6 #18 H5 #17 2.467 0.061 0.205 -0.144 2.226 2.970 0.022
H81 #19 O1 #2 3.085 -0.030 0.078 -0.108 0.000 3.280 0.036
H81 #19 C1 #3 2.849 0.376 0.689 -0.314 0.000 3.793 0.025
H81 #19 C2 #4 2.919 0.268 0.536 -0.268 0.000 3.793 0.025
H81 #19 C10 #12 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028
H81 #19 C12 #14 2.901 0.146 0.374 -0.228 0.000 3.599 0.028
H81 #19 H2 #15 2.399 0.108 0.281 -0.173 0.000 2.970 0.022
H82 #20 O1 #2 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036
H82 #20 C1 #3 2.823 0.423 0.756 -0.333 0.000 3.793 0.025
H82 #20 C2 #4 2.886 0.316 0.604 -0.289 0.000 3.793 0.025
H82 #20 C10 #12 2.807 0.251 0.532 -0.281 0.000 3.599 0.028
H82 #20 C11 #13 3.660 -0.028 0.023 -0.050 0.000 3.599 0.028
H82 #20 C12 #14 2.793 0.271 0.562 -0.290 0.000 3.599 0.028
H82 #20 H2 #15 2.376 0.128 0.311 -0.183 0.000 2.970 0.022
H9 #21 O1 #2 2.768 0.070 0.288 -0.218 0.000 3.280 0.036
H9 #21 C7 #9 2.819 0.266 0.550 -0.284 0.000 3.633 0.027
H9 #21 C11 #13 2.613 0.655 1.100 -0.445 0.000 3.599 0.028
H9 #21 H81 #19 2.504 0.042 0.173 -0.131 0.000 2.970 0.022
H9 #21 H82 #20 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H101 #22 O1 #2 3.516 -0.031 0.015 -0.046 0.000 3.280 0.036
H101 #22 C7 #9 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027
H101 #22 C8 #10 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H101 #22 C12 #14 2.655 0.539 0.940 -0.401 0.000 3.599 0.028
H101 #22 H82 #20 2.549 0.024 0.141 -0.117 0.000 2.970 0.022
H101 #22 H9 #21 3.131 -0.020 0.011 -0.031 0.000 2.970 0.022
H102 #23 O1 #2 3.039 -0.025 0.094 -0.119 0.000 3.280 0.036
H102 #23 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027
H102 #23 C8 #10 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028
H102 #23 C12 #14 3.087 0.032 0.184 -0.152 0.000 3.599 0.028
H102 #23 H9 #21 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H111 #24 C9 #11 3.096 0.029 0.178 -0.149 0.000 3.599 0.028
H111 #24 H101 #22 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H111 #24 H102 #23 2.910 -0.021 0.028 -0.049 0.000 2.970 0.022
H112 #25 C9 #11 2.653 0.545 0.948 -0.404 0.000 3.599 0.028
H112 #25 H9 #21 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022
H112 #25 H101 #22 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H112 #25 H102 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022
H121 #26 C8 #10 2.763 0.318 0.629 -0.312 0.000 3.599 0.028
H121 #26 C10 #12 2.655 0.539 0.940 -0.401 0.000 3.599 0.028
H121 #26 H81 #19 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022
H121 #26 H82 #20 2.530 0.031 0.154 -0.122 0.000 2.970 0.022
H121 #26 H9 #21 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H121 #26 H101 #22 2.746 -0.014 0.058 -0.072 0.000 2.970 0.022
H121 #26 H111 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H121 #26 H112 #25 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022
H122 #27 C8 #10 3.242 -0.008 0.103 -0.111 0.000 3.599 0.028
H122 #27 C10 #12 3.088 0.032 0.184 -0.152 0.000 3.599 0.028
H122 #27 H9 #21 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H122 #27 H111 #24 2.911 -0.021 0.028 -0.049 0.000 2.970 0.022
H122 #27 H112 #25 2.502 0.043 0.175 -0.132 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR 981051410
New Structure Name/Conformational Index: DIVJUN
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 10
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 C=N C3 #2 CNN+ C5 #3 CR C6 #4 CR
C10 #5 CR N4 #6 NCN+ N7 #7 N=C N9 #8 NCN+
O8 #9 -O- S1 #10 S H4 #11 HNN+ H8 #12 HO
H9 #13 HNN+ H31 #14 HC H52 #15 HC H61 #16 HC
H62 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 3 C3 #2 57 C5 #3 1 C6 #4 1
C10 #5 1 N4 #6 55 N7 #7 9 N9 #8 55
O8 #9 6 S1 #10 15 H4 #11 36 H8 #12 21
H9 #13 36 H31 #14 5 H52 #15 5 H61 #16 5
H62 #17 5 H101 #18 5 H102 #19 5 H103 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C5 #3 0.000 C6 #4 0.000
C10 #5 0.000 N4 #6 0.500 N7 #7 0.000 N9 #8 0.500
O8 #9 0.000 S1 #10 0.000 H4 #11 0.000 H8 #12 0.000
H9 #13 0.000 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000
H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.601 C3 #2 0.699 C5 #3 0.489 C6 #4 0.230
C10 #5 0.489 N4 #6 -0.794 N7 #7 -0.513 N9 #8 -0.794
O8 #9 -0.337 S1 #10 -0.371 H4 #11 0.450 H8 #12 0.400
H9 #13 0.450 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000
H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 86.58284
Bond Stretching 2.15794
Angle Bending 6.21019
Out-of-Plane Bending 0.00546
Stretch-Bend 0.46771
Bond Torsion
Rotatable Bonds -0.34890
Ring Bonds -0.75602
Total Torsion -1.10493
Nonbonded
vdW Repulsion 28.13939
vdW Attraction -15.26535
Net vdW 12.87404
Electrostatic 65.97243
RMS gradient = 2.96E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 3 57 1 1.483 1.422 0.061 1.315 5.492
C2 #1 N7 #7 3 9 0 1.309 1.290 0.019 0.247 10.077
C2 #1 S1 #10 3 15 0 1.772 1.748 0.024 0.141 3.536
C3 #2 N4 #6 57 55 0 1.329 1.319 0.010 0.049 7.227
C3 #2 N9 #8 57 55 0 1.327 1.319 0.008 0.035 7.227
C5 #3 C6 #4 1 1 0 1.519 1.508 0.011 0.039 4.258
C5 #3 N4 #6 1 55 0 1.481 1.454 0.027 0.229 4.646
C5 #3 H31 #14 1 5 0 1.096 1.093 0.003 0.002 4.766
C5 #3 H52 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #4 S1 #10 1 15 0 1.808 1.805 0.003 0.002 2.893
C6 #4 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #4 H62 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C10 #5 N9 #8 1 55 0 1.457 1.454 0.003 0.003 4.646
C10 #5 H101 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #5 H102 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #5 H103 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
N4 #6 H4 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744
N7 #7 O8 #9 9 6 0 1.402 1.395 0.007 0.016 4.491
N9 #8 H9 #13 55 36 0 1.025 1.014 0.011 0.059 6.744
O8 #9 H8 #12 6 21 0 0.977 0.972 0.005 0.014 7.794
TOTAL BOND STRAIN ENERGY = 2.1579
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 N7 57 3 9 1 114.646 118.096 -3.450 0.277 1.038
C3 C2 #1 S1 57 3 15 1 122.525 122.260 0.265 0.001 0.896
N7 C2 #1 S1 9 3 15 0 122.829 119.679 3.150 0.220 1.036
C2 C3 #2 N4 3 57 55 1 121.112 115.034 6.078 0.841 1.085
C2 C3 #2 N9 3 57 55 1 115.055 115.034 0.021 0.000 1.085
N4 C3 #2 N9 55 57 55 0 123.833 126.476 -2.643 0.133 0.855
C6 C5 #3 N4 1 1 55 0 111.611 107.604 4.007 0.393 1.150
C6 C5 #3 H31 1 1 5 0 112.305 110.549 1.756 0.042 0.636
C6 C5 #3 H52 1 1 5 0 109.514 110.549 -1.035 0.015 0.636
N4 C5 #3 H31 55 1 5 0 108.301 108.507 -0.206 0.001 0.861
N4 C5 #3 H52 55 1 5 0 107.211 108.507 -1.296 0.032 0.861
H31 C5 #3 H52 5 1 5 0 107.695 108.836 -1.141 0.015 0.516
C5 C6 #4 S1 1 1 15 0 109.974 107.397 2.577 0.106 0.743
C5 C6 #4 H61 1 1 5 0 110.691 110.549 0.142 0.000 0.636
C5 C6 #4 H62 1 1 5 0 110.291 110.549 -0.258 0.001 0.636
S1 C6 #4 H61 15 1 5 0 108.922 109.609 -0.687 0.006 0.576
S1 C6 #4 H62 15 1 5 0 108.764 109.609 -0.845 0.009 0.576
H61 C6 #4 H62 5 1 5 0 108.146 108.836 -0.690 0.005 0.516
N9 C10 #5 H101 55 1 5 0 109.572 108.507 1.065 0.021 0.861
N9 C10 #5 H102 55 1 5 0 109.595 108.507 1.088 0.022 0.861
N9 C10 #5 H103 55 1 5 0 108.956 108.507 0.449 0.004 0.861
H101 C10 #5 H102 5 1 5 0 110.165 108.836 1.329 0.020 0.516
H101 C10 #5 H103 5 1 5 0 109.275 108.836 0.439 0.002 0.516
H102 C10 #5 H103 5 1 5 0 109.256 108.836 0.420 0.002 0.516
C3 N4 #6 C5 57 55 1 0 125.564 120.606 4.958 0.391 0.751
C3 N4 #6 H4 57 55 36 0 117.639 119.499 -1.860 0.051 0.663
C5 N4 #6 H4 1 55 36 0 116.760 126.448 -9.688 0.674 0.307
C2 N7 #7 O8 3 9 6 0 112.781 106.872 5.909 1.159 1.579
C3 N9 #8 C10 57 55 1 0 127.141 120.606 6.535 0.671 0.751
C3 N9 #8 H9 57 55 36 0 113.591 119.499 -5.908 0.528 0.663
C10 N9 #8 H9 1 55 36 0 119.265 126.448 -7.183 0.365 0.307
N7 O8 #9 H8 9 6 21 0 104.218 101.592 2.626 0.165 1.115
C2 S1 #10 C6 3 15 1 0 98.418 97.326 1.092 0.034 1.325
TOTAL ANGLE STRAIN ENERGY = 6.2102
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 N7 57 3 9 2 114.646 -3.450 0.061 -0.159 0.300
N7 C2 #1 C3 9 3 57 2 114.646 -3.450 0.019 -0.049 0.300
C3 C2 #1 S1 57 3 15 2 122.525 0.265 0.061 0.012 0.300
S1 C2 #1 C3 15 3 57 2 122.525 0.265 0.024 0.008 0.500
N7 C2 #1 S1 9 3 15 0 122.829 3.150 0.019 0.045 0.300
S1 C2 #1 N7 15 3 9 0 122.829 3.150 0.024 0.095 0.500
C2 C3 #2 N4 3 57 55 1 121.112 6.078 0.061 0.281 0.300
N4 C3 #2 C2 55 57 3 1 121.112 6.078 0.010 0.045 0.300
C2 C3 #2 N9 3 57 55 1 115.055 0.021 0.061 0.001 0.300
N9 C3 #2 C2 55 57 3 1 115.055 0.021 0.008 0.000 0.300
N4 C3 #2 N9 55 57 55 0 123.833 -2.643 0.010 -0.008 0.125
N9 C3 #2 N4 55 57 55 0 123.833 -2.643 0.008 -0.007 0.125
C6 C5 #3 N4 1 1 55 0 111.611 4.007 0.011 0.035 0.300
N4 C5 #3 C6 55 1 1 0 111.611 4.007 0.027 0.081 0.300
C6 C5 #3 H31 1 1 5 0 112.305 1.756 0.011 0.011 0.227
H31 C5 #3 C6 5 1 1 0 112.305 1.756 0.003 0.001 0.070
C6 C5 #3 H52 1 1 5 0 109.514 -1.035 0.011 -0.007 0.227
H52 C5 #3 C6 5 1 1 0 109.514 -1.035 0.002 0.000 0.070
N4 C5 #3 H31 55 1 5 0 108.301 -0.206 0.027 -0.006 0.397
H31 C5 #3 N4 5 1 55 0 108.301 -0.206 0.003 0.000 0.030
N4 C5 #3 H52 55 1 5 0 107.211 -1.296 0.027 -0.035 0.397
H52 C5 #3 N4 5 1 55 0 107.211 -1.296 0.002 0.000 0.030
H31 C5 #3 H52 5 1 5 0 107.695 -1.141 0.003 -0.001 0.115
H52 C5 #3 H31 5 1 5 0 107.695 -1.141 0.002 -0.001 0.115
C5 C6 #4 S1 1 1 15 0 109.974 2.577 0.011 0.010 0.139
S1 C6 #4 C5 15 1 1 0 109.974 2.577 0.003 0.005 0.217
C5 C6 #4 H61 1 1 5 0 110.691 0.142 0.011 0.001 0.227
H61 C6 #4 C5 5 1 1 0 110.691 0.142 0.002 0.000 0.070
C5 C6 #4 H62 1 1 5 0 110.291 -0.258 0.011 -0.002 0.227
H62 C6 #4 C5 5 1 1 0 110.291 -0.258 0.001 0.000 0.070
S1 C6 #4 H61 15 1 5 0 108.922 -0.687 0.003 -0.001 0.255
H61 C6 #4 S1 5 1 15 0 108.922 -0.687 0.002 0.000 0.018
S1 C6 #4 H62 15 1 5 0 108.764 -0.845 0.003 -0.002 0.255
H62 C6 #4 S1 5 1 15 0 108.764 -0.845 0.001 0.000 0.018
H61 C6 #4 H62 5 1 5 0 108.146 -0.690 0.002 0.000 0.115
H62 C6 #4 H61 5 1 5 0 108.146 -0.690 0.001 0.000 0.115
N9 C10 #5 H101 55 1 5 0 109.572 1.065 0.003 0.003 0.397
H101 C10 #5 N9 5 1 55 0 109.572 1.065 0.000 0.000 0.030
N9 C10 #5 H102 55 1 5 0 109.595 1.088 0.003 0.003 0.397
H102 C10 #5 N9 5 1 55 0 109.595 1.088 0.000 0.000 0.030
N9 C10 #5 H103 55 1 5 0 108.956 0.449 0.003 0.001 0.397
H103 C10 #5 N9 5 1 55 0 108.956 0.449 0.000 0.000 0.030
H101 C10 #5 H102 5 1 5 0 110.165 1.329 0.000 0.000 0.115
H102 C10 #5 H101 5 1 5 0 110.165 1.329 0.000 0.000 0.115
H101 C10 #5 H103 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H103 C10 #5 H101 5 1 5 0 109.275 0.439 0.000 0.000 0.115
H102 C10 #5 H103 5 1 5 0 109.256 0.420 0.000 0.000 0.115
H103 C10 #5 H102 5 1 5 0 109.256 0.420 0.000 0.000 0.115
C3 N4 #6 C5 57 55 1 0 125.564 4.958 0.010 0.026 0.211
C5 N4 #6 C3 1 55 57 0 125.564 4.958 0.027 0.056 0.166
C3 N4 #6 H4 57 55 36 0 117.639 -1.860 0.010 -0.004 0.080
H4 N4 #6 C3 36 55 57 0 117.639 -1.860 -0.002 0.001 0.093
C5 N4 #6 H4 1 55 36 0 116.760 -9.688 0.027 -0.124 0.189
H4 N4 #6 C5 36 55 1 0 116.760 -9.688 -0.002 0.002 0.033
C2 N7 #7 O8 3 9 6 0 112.781 5.909 0.019 0.084 0.300
O8 N7 #7 C2 6 9 3 0 112.781 5.909 0.007 0.031 0.300
C3 N9 #8 C10 57 55 1 0 127.141 6.535 0.008 0.029 0.211
C10 N9 #8 C3 1 55 57 0 127.141 6.535 0.003 0.009 0.166
C3 N9 #8 H9 57 55 36 0 113.591 -5.908 0.008 -0.010 0.080
H9 N9 #8 C3 36 55 57 0 113.591 -5.908 0.011 -0.015 0.093
C10 N9 #8 H9 1 55 36 0 119.265 -7.183 0.003 -0.011 0.189
H9 N9 #8 C10 36 55 1 0 119.265 -7.183 0.011 -0.007 0.033
N7 O8 #9 H8 9 6 21 0 104.218 2.626 0.007 0.014 0.300
H8 O8 #9 N7 21 6 9 0 104.218 2.626 0.005 0.003 0.100
C2 S1 #10 C6 3 15 1 0 98.418 1.092 0.024 0.020 0.300
C6 S1 #10 C2 1 15 3 0 98.418 1.092 0.003 0.003 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4677
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 N7 S1 #10 57 3 9 15 -0.095 0.000 0.130
C3 C2 S1 N7 #7 57 3 15 9 0.103 0.000 0.130
N7 C2 S1 C3 #2 9 3 15 57 -0.103 0.000 0.130
C2 C3 N4 N9 #8 3 57 55 55 0.118 0.000 0.080
C2 C3 N9 N4 #6 3 57 55 55 -0.112 0.000 0.080
N4 C3 N9 C2 #1 55 57 55 3 0.122 0.000 0.080
C3 N4 C5 H4 #11 57 55 1 36 -2.042 0.002 0.020
C3 N4 H4 C5 #3 57 55 36 1 1.875 0.002 0.020
C5 N4 H4 C3 #2 1 55 36 57 -1.860 0.002 0.020
C3 N9 C10 H9 #13 57 55 1 36 -0.606 0.000 0.020
C3 N9 H9 C10 #5 57 55 36 1 0.527 0.000 0.020
C10 N9 H9 C3 #2 1 55 36 57 -0.554 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0055
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 N4 #6 C5 3 57 55 1 0 1.640 0.008 0.000 10.000 0.000
C2 C3 #2 N4 #6 H4 3 57 55 36 0 179.335 0.001 0.000 10.000 0.000
C2 C3 #2 N9 #8 C10 3 57 55 1 2 179.990 0.000 0.000 4.800 0.000
C2 C3 #2 N9 #8 H9 3 57 55 36 2 -0.671 0.001 0.000 4.800 0.000
C2 N7 #7 O8 #9 H8 3 9 6 21 0 -178.910 0.001 0.000 3.600 0.000
C2 S1 #10 C6 #4 C5 3 15 1 1 0 -52.364 0.016 0.000 0.000 0.400
C2 S1 #10 C6 #4 H61 3 15 1 5 0 69.104 0.022 0.000 0.000 0.400
C2 S1 #10 C6 #4 H62 3 15 1 5 0 -173.239 0.012 0.000 0.000 0.400
C3 C2 #1 N7 #7 O8 57 3 9 6 0 -179.868 0.000 0.000 16.000 0.000
C3 C2 #1 S1 #10 C6 57 3 15 1 2 21.699 0.195 0.000 1.423 0.000
C3 N4 #6 C5 #3 C6 57 55 1 1 0 -37.019 0.000 0.000 0.000 0.000
C3 N4 #6 C5 #3 H31 57 55 1 5 0 87.106 -0.097 0.000 -0.058 -0.092
C3 N4 #6 C5 #3 H52 57 55 1 5 0 -156.943 -0.039 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H101 57 55 1 5 0 61.098 -0.045 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H102 57 55 1 5 0 -59.895 -0.043 0.000 -0.058 -0.092
C3 N9 #8 C10 #5 H103 57 55 1 5 0 -179.394 0.000 0.000 -0.058 -0.092
C5 N4 #6 C3 #2 N9 1 55 57 55 0 -178.502 0.008 -0.428 12.044 0.000
C6 C5 #3 N4 #6 H4 1 1 55 36 0 145.268 0.000 0.000 0.000 0.000
C6 S1 #10 C2 #1 N7 1 15 3 9 0 -158.424 0.192 0.000 1.423 0.000
C10 N9 #8 C3 #2 N4 1 55 57 55 0 0.125 -0.428 -0.428 12.044 0.000
N4 C3 #2 C2 #1 N7 55 57 3 9 1 -177.181 0.006 0.000 2.500 0.000
N4 C3 #2 C2 #1 S1 55 57 3 15 1 2.706 0.006 0.000 2.500 0.000
N4 C3 #2 N9 #8 H9 55 57 55 36 0 179.463 0.001 0.273 8.025 0.692
N4 C5 #3 C6 #4 S1 55 1 1 15 0 63.366 0.002 0.000 0.000 0.300
N4 C5 #3 C6 #4 H61 55 1 1 5 0 -57.039 0.002 0.000 0.000 0.300
N4 C5 #3 C6 #4 H62 55 1 1 5 0 -176.682 0.002 0.000 0.000 0.300
N7 C2 #1 C3 #2 N9 9 3 57 55 1 2.949 0.007 0.000 2.500 0.000
N9 C3 #2 C2 #1 S1 55 57 3 15 1 -177.164 0.006 0.000 2.500 0.000
N9 C3 #2 N4 #6 H4 55 57 55 36 0 -0.807 0.966 0.273 8.025 0.692
O8 N7 #7 C2 #1 S1 6 9 3 15 0 0.246 0.000 0.000 16.000 0.000
S1 C6 #4 C5 #3 H31 15 1 1 5 0 -58.477 0.402 1.142 -0.644 0.367
S1 C6 #4 C5 #3 H52 15 1 1 5 0 -178.076 0.001 1.142 -0.644 0.367
H4 N4 #6 C5 #3 H31 36 55 1 5 0 -90.607 -0.015 0.000 -0.058 0.084
H4 N4 #6 C5 #3 H52 36 55 1 5 0 25.344 0.042 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H101 36 55 1 5 0 -118.207 0.039 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H102 36 55 1 5 0 120.800 0.041 0.000 -0.058 0.084
H9 N9 #8 C10 #5 H103 36 55 1 5 0 1.301 0.084 0.000 -0.058 0.084
H31 C5 #3 C6 #4 H61 5 1 1 5 0 -178.881 0.000 0.284 -1.386 0.314
H31 C5 #3 C6 #4 H62 5 1 1 5 0 61.476 -0.860 0.284 -1.386 0.314
H52 C5 #3 C6 #4 H61 5 1 1 5 0 61.519 -0.861 0.284 -1.386 0.314
H52 C5 #3 C6 #4 H62 5 1 1 5 0 -58.124 -0.782 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -1.1049
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
78.498 12.874 28.139 -15.265 65.972 -0.349
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #3 C2 #1 2.957 1.119 2.018 -0.898 24.362 3.961 0.068
C6 #4 C3 #2 2.939 1.038 1.903 -0.866 13.390 3.914 0.068
C10 #5 C2 #1 3.783 -0.062 0.121 -0.183 19.113 3.961 0.068
C10 #5 C5 #3 4.427 -0.048 0.015 -0.063 17.773 3.938 0.068
N4 #6 C10 #5 2.948 0.715 1.446 -0.731 -32.289 3.819 0.068
N7 #7 C5 #3 4.257 -0.054 0.020 -0.074 -19.363 3.867 0.069
N7 #7 C6 #4 3.951 -0.068 0.053 -0.120 -7.344 3.867 0.069
N7 #7 C10 #5 4.029 -0.065 0.041 -0.106 -20.442 3.867 0.069
N7 #7 N4 #6 3.576 -0.066 0.125 -0.191 27.973 3.736 0.072
N9 #8 C5 #3 3.729 -0.067 0.093 -0.160 -25.615 3.819 0.068
N9 #8 C6 #4 4.233 -0.052 0.018 -0.069 -14.157 3.819 0.068
N9 #8 N7 #7 2.592 2.795 4.317 -1.522 38.393 3.736 0.072
O8 #9 C3 #2 3.616 -0.066 0.106 -0.172 -15.998 3.742 0.069
O8 #9 N9 #8 3.993 -0.057 0.021 -0.078 21.973 3.621 0.074
S1 #10 N4 #6 3.144 1.353 2.686 -1.333 22.970 4.092 0.121
S1 #10 N9 #8 4.032 -0.120 0.146 -0.266 17.971 4.092 0.121
S1 #10 O8 #9 2.819 4.460 6.904 -2.444 10.852 4.057 0.117
H4 #11 C2 #1 3.357 -0.032 0.026 -0.058 19.770 3.299 0.033
H4 #11 C6 #4 3.338 -0.033 0.026 -0.059 7.609 3.276 0.033
H4 #11 C10 #5 2.600 0.224 0.520 -0.296 27.600 3.276 0.033
H4 #11 N9 #8 2.546 0.175 0.460 -0.285 -34.279 3.146 0.036
H8 #12 C2 #1 3.042 -0.021 0.090 -0.111 19.361 3.299 0.033
H9 #13 C2 #1 2.400 0.747 1.259 -0.513 27.492 3.299 0.033
H9 #13 N4 #6 3.211 -0.035 0.028 -0.063 -27.282 3.146 0.036
H9 #13 N7 #7 2.069 0.088 0.229 -0.141 -36.180 2.561 0.018
H31 #14 C2 #1 3.304 -0.012 0.090 -0.102 0.000 3.633 0.027
H31 #14 C3 #2 2.981 0.069 0.253 -0.183 0.000 3.563 0.029
H31 #14 S1 #10 2.938 0.721 1.305 -0.584 0.000 3.929 0.044
H31 #14 H4 #11 2.668 -0.019 0.038 -0.057 0.000 2.792 0.021
H52 #15 C3 #2 3.315 -0.021 0.071 -0.092 0.000 3.563 0.029
H52 #15 S1 #10 3.705 -0.037 0.093 -0.131 0.000 3.929 0.044
H52 #15 H4 #11 2.305 0.069 0.216 -0.147 0.000 2.792 0.021
H61 #16 C2 #1 2.953 0.122 0.333 -0.211 0.000 3.633 0.027
H61 #16 C3 #2 3.077 0.026 0.175 -0.150 0.000 3.563 0.029
H61 #16 N4 #6 2.724 0.199 0.480 -0.281 0.000 3.409 0.033
H61 #16 H31 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022
H61 #16 H52 #15 2.504 0.043 0.173 -0.131 0.000 2.970 0.022
H62 #17 C2 #1 3.689 -0.027 0.023 -0.050 0.000 3.633 0.027
H62 #17 N4 #6 3.427 -0.033 0.031 -0.063 0.000 3.409 0.033
H62 #17 H31 #14 2.539 0.028 0.148 -0.120 0.000 2.970 0.022
H62 #17 H52 #15 2.476 0.057 0.197 -0.141 0.000 2.970 0.022
H101 #18 C3 #2 2.831 0.192 0.448 -0.256 0.000 3.563 0.029
H101 #18 N4 #6 2.987 0.013 0.168 -0.155 0.000 3.409 0.033
H101 #18 H4 #11 2.468 0.003 0.098 -0.094 0.000 2.792 0.021
H101 #18 H9 #13 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021
H102 #19 C3 #2 2.825 0.199 0.459 -0.260 0.000 3.563 0.029
H102 #19 N4 #6 2.971 0.019 0.179 -0.161 0.000 3.409 0.033
H102 #19 H4 #11 2.455 0.006 0.104 -0.098 0.000 2.792 0.021
H102 #19 H9 #13 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021
H103 #20 C3 #2 3.347 -0.023 0.063 -0.086 0.000 3.563 0.029
H103 #20 H9 #13 2.318 0.061 0.203 -0.142 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL 981051411
New Structure Name/Conformational Index: DIVTUX
RING 1 HAS 3 SUBRINGS
SUBRING 3 IS A 4-MEMBERED RING
PI PAIR ON O OR S 2
SUBRING 1 has 2 PI electrons
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR O2 #2 OC=C C1 #3 CB C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CR C8 #10 CR4R C9 #11 CR4R C10 #12 CR4R
C11 #13 CR4R H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H7 #18 HC H8 #19 HC H91 #20 HC
H92 #21 HC H101 #22 HC H102 #23 HC H11 #24 HC
H1 #25 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 1 C8 #10 20 C9 #11 20 C10 #12 20
C11 #13 20 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H7 #18 5 H8 #19 5 H91 #20 5
H92 #21 5 H101 #22 5 H102 #23 5 H11 #24 5
H1 #25 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000
H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000
H1 #25 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.680 O2 #2 -0.340 C1 #3 0.083 C2 #4 -0.150
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.143
C7 #9 0.423 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
C11 #13 0.258 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150
H5 #17 0.150 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000
H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000
H1 #25 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.87165
Bond Stretching 1.94177
Angle Bending 5.15700
Out-of-Plane Bending 0.03052
Stretch-Bend -0.05095
Bond Torsion
Rotatable Bonds 0.28088
Ring Bonds 8.44259
Total Torsion 8.72347
Nonbonded
vdW Repulsion 49.29039
vdW Attraction -25.98541
Net vdW 23.30498
Electrostatic -15.23514
RMS gradient = 3.05E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C7 #9 6 1 0 1.426 1.418 0.008 0.025 5.047
O1 #1 H1 #25 6 21 0 0.971 0.972 -0.001 0.000 7.794
O2 #2 C1 #3 6 37 0 1.372 1.376 -0.004 0.006 5.614
O2 #2 C11 #13 6 20 0 1.445 1.433 0.012 0.057 5.623
C1 #3 C2 #4 37 37 0 1.396 1.374 0.022 0.182 5.573
C1 #3 C6 #8 37 37 0 1.399 1.374 0.025 0.240 5.573
C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.146 5.573
C2 #4 H2 #14 37 5 0 1.086 1.084 0.002 0.002 5.306
C3 #5 C4 #6 37 37 0 1.392 1.374 0.018 0.132 5.573
C3 #5 H3 #15 37 5 0 1.086 1.084 0.002 0.002 5.306
C4 #6 C5 #7 37 37 0 1.397 1.374 0.023 0.197 5.573
C4 #6 H4 #16 37 5 0 1.087 1.084 0.003 0.003 5.306
C5 #7 C6 #8 37 37 0 1.404 1.374 0.030 0.345 5.573
C5 #7 H5 #17 37 5 0 1.088 1.084 0.004 0.007 5.306
C6 #8 C7 #9 37 1 0 1.505 1.486 0.019 0.124 4.957
C7 #9 C8 #10 1 20 0 1.515 1.504 0.011 0.038 4.650
C7 #9 H7 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #10 C9 #11 20 20 0 1.552 1.526 0.026 0.171 3.663
C8 #10 C11 #13 20 20 0 1.542 1.526 0.016 0.069 3.663
C8 #10 H8 #19 20 5 0 1.101 1.093 0.008 0.020 4.852
C9 #11 C10 #12 20 20 0 1.538 1.526 0.012 0.038 3.663
C9 #11 H91 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C9 #11 H92 #21 20 5 0 1.095 1.093 0.002 0.002 4.852
C10 #12 C11 #13 20 20 0 1.548 1.526 0.022 0.121 3.663
C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.003 4.852
C10 #12 H102 #23 20 5 0 1.094 1.093 0.001 0.000 4.852
C11 #13 H11 #24 20 5 0 1.097 1.093 0.004 0.005 4.852
TOTAL BOND STRAIN ENERGY = 1.9418
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C7 O1 #1 H1 1 6 21 0 107.129 106.503 0.626 0.007 0.793
C1 O2 #2 C11 37 6 20 0 118.098 110.394 7.704 1.716 1.394
O2 C1 #3 C2 6 37 37 0 115.903 116.495 -0.592 0.007 0.968
O2 C1 #3 C6 6 37 37 0 123.172 116.495 6.677 0.902 0.968
C2 C1 #3 C6 37 37 37 0 120.920 119.977 0.943 0.013 0.669
C1 C2 #4 C3 37 37 37 0 120.092 119.977 0.115 0.000 0.669
C1 C2 #4 H2 37 37 5 0 119.884 120.571 -0.687 0.006 0.563
C3 C2 #4 H2 37 37 5 0 120.024 120.571 -0.547 0.004 0.563
C2 C3 #5 C4 37 37 37 0 119.778 119.977 -0.199 0.001 0.669
C2 C3 #5 H3 37 37 5 0 120.054 120.571 -0.517 0.003 0.563
C4 C3 #5 H3 37 37 5 0 120.168 120.571 -0.403 0.002 0.563
C3 C4 #6 C5 37 37 37 0 120.013 119.977 0.036 0.000 0.669
C3 C4 #6 H4 37 37 5 0 120.114 120.571 -0.457 0.003 0.563
C5 C4 #6 H4 37 37 5 0 119.872 120.571 -0.699 0.006 0.563
C4 C5 #7 C6 37 37 37 0 120.853 119.977 0.876 0.011 0.669
C4 C5 #7 H5 37 37 5 0 119.165 120.571 -1.406 0.025 0.563
C6 C5 #7 H5 37 37 5 0 119.982 120.571 -0.589 0.004 0.563
C1 C6 #8 C5 37 37 37 0 118.338 119.977 -1.639 0.040 0.669
C1 C6 #8 C7 37 37 1 0 120.337 120.419 -0.082 0.000 0.803
C5 C6 #8 C7 37 37 1 0 121.215 120.419 0.796 0.011 0.803
O1 C7 #9 C6 6 1 37 0 111.378 107.978 3.400 0.217 0.878
O1 C7 #9 C8 6 1 20 0 108.529 108.202 0.327 0.003 1.293
O1 C7 #9 H7 6 1 5 0 107.814 108.577 -0.763 0.010 0.781
C6 C7 #9 C8 37 1 20 0 110.664 107.428 3.236 0.236 1.052
C6 C7 #9 H7 37 1 5 0 107.945 109.491 -1.546 0.033 0.627
C8 C7 #9 H7 20 1 5 0 110.478 111.000 -0.522 0.004 0.706
C7 C8 #10 C9 1 20 20 0 120.078 113.313 6.765 0.480 0.502
C7 C8 #10 C11 1 20 20 0 113.682 113.313 0.369 0.001 0.502
C7 C8 #10 H8 1 20 5 0 110.317 114.057 -3.740 0.131 0.417
C9 C8 #10 C11 20 20 20 4 88.249 90.294 -2.045 0.107 1.149
C9 C8 #10 H8 20 20 5 0 111.142 113.940 -2.798 0.099 0.564
C11 C8 #10 H8 20 20 5 0 111.683 113.940 -2.257 0.064 0.564
C8 C9 #11 C10 20 20 20 4 87.911 90.294 -2.383 0.145 1.149
C8 C9 #11 H91 20 20 5 0 115.297 113.940 1.357 0.023 0.564
C8 C9 #11 H92 20 20 5 0 115.350 113.940 1.410 0.024 0.564
C10 C9 #11 H91 20 20 5 0 115.271 113.940 1.331 0.022 0.564
C10 C9 #11 H92 20 20 5 0 113.545 113.940 -0.395 0.002 0.564
H91 C9 #11 H92 5 20 5 0 108.508 109.107 -0.599 0.003 0.439
C9 C10 #12 C11 20 20 20 4 88.556 90.294 -1.738 0.077 1.149
C9 C10 #12 H101 20 20 5 0 113.952 113.940 0.012 0.000 0.564
C9 C10 #12 H102 20 20 5 0 115.063 113.940 1.123 0.015 0.564
C11 C10 #12 H101 20 20 5 0 113.514 113.940 -0.426 0.002 0.564
C11 C10 #12 H102 20 20 5 0 115.936 113.940 1.996 0.049 0.564
H101 C10 #12 H102 5 20 5 0 108.834 109.107 -0.273 0.001 0.439
O2 C11 #13 C8 6 20 20 0 119.360 116.117 3.243 0.250 1.109
O2 C11 #13 C10 6 20 20 0 115.710 116.117 -0.407 0.004 1.109
O2 C11 #13 H11 6 20 5 0 108.270 111.352 -3.082 0.174 0.818
C8 C11 #13 C10 20 20 20 4 87.908 90.294 -2.386 0.146 1.149
C8 C11 #13 H11 20 20 5 0 112.489 113.940 -1.451 0.026 0.564
C10 C11 #13 H11 20 20 5 0 112.008 113.940 -1.932 0.047 0.564
TOTAL ANGLE STRAIN ENERGY = 5.1570
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C7 O1 #1 H1 1 6 21 0 107.129 0.626 0.008 0.003 0.256
H1 O1 #1 C7 21 6 1 0 107.129 0.626 -0.001 0.000 0.143
C1 O2 #2 C11 37 6 20 0 118.098 7.704 -0.004 -0.022 0.300
C11 O2 #2 C1 20 6 37 0 118.098 7.704 0.012 0.070 0.300
O2 C1 #3 C2 6 37 37 0 115.903 -0.592 -0.004 0.005 0.830
C2 C1 #3 O2 37 37 6 0 115.903 -0.592 0.022 -0.011 0.339
O2 C1 #3 C6 6 37 37 0 123.172 6.677 -0.004 -0.052 0.830
C6 C1 #3 O2 37 37 6 0 123.172 6.677 0.025 0.143 0.339
C2 C1 #3 C6 37 37 37 0 120.920 0.943 0.022 -0.021 -0.411
C6 C1 #3 C2 37 37 37 0 120.920 0.943 0.025 -0.024 -0.411
C1 C2 #4 C3 37 37 37 0 120.092 0.115 0.022 -0.003 -0.411
C3 C2 #4 C1 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411
C1 C2 #4 H2 37 37 5 0 119.884 -0.687 0.022 -0.009 0.250
H2 C2 #4 C1 5 37 37 0 119.884 -0.687 0.002 -0.001 0.279
C3 C2 #4 H2 37 37 5 0 120.024 -0.547 0.019 -0.007 0.250
H2 C2 #4 C3 5 37 37 0 120.024 -0.547 0.002 -0.001 0.279
C2 C3 #5 C4 37 37 37 0 119.778 -0.199 0.019 0.004 -0.411
C4 C3 #5 C2 37 37 37 0 119.778 -0.199 0.018 0.004 -0.411
C2 C3 #5 H3 37 37 5 0 120.054 -0.517 0.019 -0.006 0.250
H3 C3 #5 C2 5 37 37 0 120.054 -0.517 0.002 -0.001 0.279
C4 C3 #5 H3 37 37 5 0 120.168 -0.403 0.018 -0.005 0.250
H3 C3 #5 C4 5 37 37 0 120.168 -0.403 0.002 -0.001 0.279
C3 C4 #6 C5 37 37 37 0 120.013 0.036 0.018 -0.001 -0.411
C5 C4 #6 C3 37 37 37 0 120.013 0.036 0.023 -0.001 -0.411
C3 C4 #6 H4 37 37 5 0 120.114 -0.457 0.018 -0.005 0.250
H4 C4 #6 C3 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279
C5 C4 #6 H4 37 37 5 0 119.872 -0.699 0.023 -0.010 0.250
H4 C4 #6 C5 5 37 37 0 119.872 -0.699 0.003 -0.001 0.279
C4 C5 #7 C6 37 37 37 0 120.853 0.876 0.023 -0.021 -0.411
C6 C5 #7 C4 37 37 37 0 120.853 0.876 0.030 -0.027 -0.411
C4 C5 #7 H5 37 37 5 0 119.165 -1.406 0.023 -0.020 0.250
H5 C5 #7 C4 5 37 37 0 119.165 -1.406 0.004 -0.004 0.279
C6 C5 #7 H5 37 37 5 0 119.982 -0.589 0.030 -0.011 0.250
H5 C5 #7 C6 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279
C1 C6 #8 C5 37 37 37 0 118.338 -1.639 0.025 0.042 -0.411
C5 C6 #8 C1 37 37 37 0 118.338 -1.639 0.030 0.051 -0.411
C1 C6 #8 C7 37 37 1 0 120.337 -0.082 0.025 -0.002 0.311
C7 C6 #8 C1 1 37 37 0 120.337 -0.082 0.019 -0.002 0.485
C5 C6 #8 C7 37 37 1 0 121.215 0.796 0.030 0.019 0.311
C7 C6 #8 C5 1 37 37 0 121.215 0.796 0.019 0.018 0.485
O1 C7 #9 C6 6 1 37 0 111.378 3.400 0.008 0.022 0.310
C6 C7 #9 O1 37 1 6 0 111.378 3.400 0.019 0.026 0.160
O1 C7 #9 C8 6 1 20 0 108.529 0.327 0.008 0.002 0.300
C8 C7 #9 O1 20 1 6 0 108.529 0.327 0.011 0.003 0.300
O1 C7 #9 H7 6 1 5 0 107.814 -0.763 0.008 -0.007 0.436
H7 C7 #9 O1 5 1 6 0 107.814 -0.763 0.004 0.000 0.013
C6 C7 #9 C8 37 1 20 0 110.664 3.236 0.019 0.046 0.300
C8 C7 #9 C6 20 1 37 0 110.664 3.236 0.011 0.026 0.300
C6 C7 #9 H7 37 1 5 0 107.945 -1.546 0.019 -0.021 0.287
H7 C7 #9 C6 5 1 37 0 107.945 -1.546 0.004 -0.001 0.074
C8 C7 #9 H7 20 1 5 0 110.478 -0.522 0.011 -0.005 0.327
H7 C7 #9 C8 5 1 20 0 110.478 -0.522 0.004 0.000 0.069
C7 C8 #10 C9 1 20 20 0 120.078 6.765 0.011 0.033 0.179
C9 C8 #10 C7 20 20 1 0 120.078 6.765 0.026 0.002 0.004
C7 C8 #10 C11 1 20 20 0 113.682 0.369 0.011 0.002 0.179
C11 C8 #10 C7 20 20 1 0 113.682 0.369 0.016 0.000 0.004
C7 C8 #10 H8 1 20 5 0 110.317 -3.740 0.011 -0.029 0.290
H8 C8 #10 C7 5 20 1 0 110.317 -3.740 0.008 -0.007 0.098
C9 C8 #10 C11 20 20 20 4 88.249 -2.045 0.026 -0.038 0.283
C11 C8 #10 C9 20 20 20 4 88.249 -2.045 0.016 -0.024 0.283
C9 C8 #10 H8 20 20 5 0 111.142 -2.798 0.026 -0.014 0.079
H8 C8 #10 C9 5 20 20 0 111.142 -2.798 0.008 -0.005 0.101
C11 C8 #10 H8 20 20 5 0 111.683 -2.257 0.016 -0.007 0.079
H8 C8 #10 C11 5 20 20 0 111.683 -2.257 0.008 -0.004 0.101
C8 C9 #11 C10 20 20 20 4 87.911 -2.383 0.026 -0.044 0.283
C10 C9 #11 C8 20 20 20 4 87.911 -2.383 0.012 -0.021 0.283
C8 C9 #11 H91 20 20 5 0 115.297 1.357 0.026 0.007 0.079
H91 C9 #11 C8 5 20 20 0 115.297 1.357 0.001 0.000 0.101
C8 C9 #11 H92 20 20 5 0 115.350 1.410 0.026 0.007 0.079
H92 C9 #11 C8 5 20 20 0 115.350 1.410 0.002 0.001 0.101
C10 C9 #11 H91 20 20 5 0 115.271 1.331 0.012 0.003 0.079
H91 C9 #11 C10 5 20 20 0 115.271 1.331 0.001 0.000 0.101
C10 C9 #11 H92 20 20 5 0 113.545 -0.395 0.012 -0.001 0.079
H92 C9 #11 C10 5 20 20 0 113.545 -0.395 0.002 0.000 0.101
H91 C9 #11 H92 5 20 5 0 108.508 -0.599 0.001 0.000 0.182
H92 C9 #11 H91 5 20 5 0 108.508 -0.599 0.002 -0.001 0.182
C9 C10 #12 C11 20 20 20 4 88.556 -1.738 0.012 -0.015 0.283
C11 C10 #12 C9 20 20 20 4 88.556 -1.738 0.022 -0.027 0.283
C9 C10 #12 H101 20 20 5 0 113.952 0.012 0.012 0.000 0.079
H101 C10 #12 C9 5 20 20 0 113.952 0.012 0.003 0.000 0.101
C9 C10 #12 H102 20 20 5 0 115.063 1.123 0.012 0.003 0.079
H102 C10 #12 C9 5 20 20 0 115.063 1.123 0.001 0.000 0.101
C11 C10 #12 H101 20 20 5 0 113.514 -0.426 0.022 -0.002 0.079
H101 C10 #12 C11 5 20 20 0 113.514 -0.426 0.003 0.000 0.101
C11 C10 #12 H102 20 20 5 0 115.936 1.996 0.022 0.009 0.079
H102 C10 #12 C11 5 20 20 0 115.936 1.996 0.001 0.000 0.101
H101 C10 #12 H102 5 20 5 0 108.834 -0.273 0.003 0.000 0.182
H102 C10 #12 H101 5 20 5 0 108.834 -0.273 0.001 0.000 0.182
O2 C11 #13 C8 6 20 20 0 119.360 3.243 0.012 0.029 0.300
C8 C11 #13 O2 20 20 6 0 119.360 3.243 0.016 0.040 0.300
O2 C11 #13 C10 6 20 20 0 115.710 -0.407 0.012 -0.004 0.300
C10 C11 #13 O2 20 20 6 0 115.710 -0.407 0.022 -0.007 0.300
O2 C11 #13 H11 6 20 5 0 108.270 -3.082 0.012 -0.029 0.312
H11 C11 #13 O2 5 20 6 0 108.270 -3.082 0.004 -0.002 0.051
C8 C11 #13 C10 20 20 20 4 87.908 -2.386 0.016 -0.028 0.283
C10 C11 #13 C8 20 20 20 4 87.908 -2.386 0.022 -0.037 0.283
C8 C11 #13 H11 20 20 5 0 112.489 -1.451 0.016 -0.005 0.079
H11 C11 #13 C8 5 20 20 0 112.489 -1.451 0.004 -0.001 0.101
C10 C11 #13 H11 20 20 5 0 112.008 -1.932 0.022 -0.008 0.079
H11 C11 #13 C10 5 20 20 0 112.008 -1.932 0.004 -0.002 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0510
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O2 C1 C2 C6 #8 6 37 37 37 -0.691 0.001 0.048
O2 C1 C6 C2 #4 6 37 37 37 0.742 0.001 0.048
C2 C1 C6 O2 #2 37 37 37 6 -0.724 0.001 0.048
C1 C2 C3 H2 #14 37 37 37 5 -0.182 0.000 0.015
C1 C2 H2 C3 #5 37 37 5 37 0.182 0.000 0.015
C3 C2 H2 C1 #3 37 37 5 37 -0.182 0.000 0.015
C2 C3 C4 H3 #15 37 37 37 5 0.118 0.000 0.015
C2 C3 H3 C4 #6 37 37 5 37 -0.118 0.000 0.015
C4 C3 H3 C2 #4 37 37 5 37 0.118 0.000 0.015
C3 C4 C5 H4 #16 37 37 37 5 0.263 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.263 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.263 0.000 0.015
C4 C5 C6 H5 #17 37 37 37 5 -0.100 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.098 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.099 0.000 0.015
C1 C6 C5 C7 #9 37 37 37 1 -3.253 0.009 0.040
C1 C6 C7 C5 #7 37 37 1 37 3.318 0.010 0.040
C5 C6 C7 C1 #3 37 37 1 37 -3.348 0.010 0.040
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0305
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C7 #9 C6 #8 C1 6 1 37 37 0 154.227 0.059 0.000 0.000 0.150
O1 C7 #9 C6 #8 C5 6 1 37 37 0 -29.653 0.076 0.000 0.000 0.150
O1 C7 #9 C8 #10 C9 6 1 20 20 0 -61.728 0.001 0.000 0.000 0.350
O1 C7 #9 C8 #10 C11 6 1 20 20 0 -164.171 0.057 0.000 0.000 0.350
O1 C7 #9 C8 #10 H8 6 1 20 5 0 69.487 0.021 0.000 0.000 0.350
O2 C1 #3 C2 #4 C3 6 37 37 37 0 179.625 0.000 0.000 7.000 0.000
O2 C1 #3 C2 #4 H2 6 37 37 5 0 -0.585 0.001 0.000 7.000 0.000
O2 C1 #3 C6 #8 C5 6 37 37 37 0 -178.953 0.002 0.000 7.000 0.000
O2 C1 #3 C6 #8 C7 6 37 37 1 0 -2.723 0.016 0.000 7.000 0.000
O2 C11 #13 C8 #10 C7 6 20 20 1 0 24.005 0.131 0.000 0.000 0.200
O2 C11 #13 C8 #10 C9 6 20 20 20 0 -98.279 0.142 0.000 0.000 0.200
O2 C11 #13 C8 #10 H8 6 20 20 5 0 149.624 -0.041 0.000 0.000 -0.080
O2 C11 #13 C10 #12 C9 6 20 20 20 0 101.365 0.156 0.000 0.000 0.200
O2 C11 #13 C10 #12 H101 6 20 20 5 0 -143.046 -0.054 0.000 0.000 -0.080
O2 C11 #13 C10 #12 H102 6 20 20 5 0 -15.954 -0.067 0.000 0.000 -0.080
C1 O2 #2 C11 #13 C8 37 6 20 20 0 6.992 0.387 0.000 0.000 0.400
C1 O2 #2 C11 #13 C10 37 6 20 20 0 -95.975 0.262 0.000 0.000 0.400
C1 O2 #2 C11 #13 H11 37 6 20 5 0 137.374 0.323 0.000 0.000 0.400
C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.461 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.675 0.000 0.000 7.000 0.000
C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.770 0.001 0.000 7.000 0.000
C1 C6 #8 C5 #7 H5 37 37 37 5 0 179.345 0.001 0.000 7.000 0.000
C1 C6 #8 C7 #9 C8 37 37 1 20 0 33.406 0.082 0.000 0.000 0.200
C1 C6 #8 C7 #9 H7 37 37 1 5 0 -87.603 -0.248 0.000 -0.420 0.391
C2 C1 #3 O2 #2 C11 37 37 6 20 0 162.163 0.300 0.000 3.200 0.000
C2 C1 #3 C6 #8 C5 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000
C2 C1 #3 C6 #8 C7 37 37 37 1 0 176.412 0.027 0.000 7.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.121 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.817 0.000 0.000 7.000 0.000
C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.430 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.747 0.001 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.368 0.001 0.000 7.000 0.000
C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.749 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 C7 37 37 37 1 0 -176.965 0.020 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.743 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 1 20 0 -150.475 0.098 0.000 0.000 0.200
C5 C6 #8 C7 #9 H7 37 37 1 5 0 88.517 -0.239 0.000 -0.420 0.391
C6 C1 #3 O2 #2 C11 37 37 6 20 0 -18.662 0.328 0.000 3.200 0.000
C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000
C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000
C6 C7 #9 O1 #1 H1 37 1 6 21 0 174.510 0.003 0.712 1.320 -0.507
C6 C7 #9 C8 #10 C9 37 1 20 20 0 60.771 0.000 0.000 0.000 0.350
C6 C7 #9 C8 #10 C11 37 1 20 20 0 -41.672 0.075 0.000 0.000 0.350
C6 C7 #9 C8 #10 H8 37 1 20 5 0 -168.014 0.033 0.000 0.000 0.350
C7 C6 #8 C5 #7 H5 1 37 37 5 0 3.150 0.021 0.000 7.000 0.000
C7 C8 #10 C9 #11 C10 1 20 20 20 0 -136.910 0.076 -0.063 -0.064 0.140
C7 C8 #10 C9 #11 H91 1 20 20 5 0 106.009 0.402 0.067 0.081 0.347
C7 C8 #10 C9 #11 H92 1 20 20 5 0 -21.757 0.322 0.067 0.081 0.347
C7 C8 #10 C11 #13 C10 1 20 20 20 0 142.529 0.067 -0.063 -0.064 0.140
C7 C8 #10 C11 #13 H11 1 20 20 5 0 -104.471 0.394 0.067 0.081 0.347
C8 C7 #9 O1 #1 H1 20 1 6 21 0 -63.426 0.002 0.000 0.000 0.200
C8 C9 #11 C10 #12 C11 20 20 20 20 4 20.302 0.000 0.000 0.000 0.000
C8 C9 #11 C10 #12 H101 20 20 20 5 0 -94.881 0.166 -0.057 0.000 0.307
C8 C9 #11 C10 #12 H102 20 20 20 5 0 138.413 0.234 -0.057 0.000 0.307
C8 C11 #13 C10 #12 C9 20 20 20 20 4 -20.434 0.000 0.000 0.000 0.000
C8 C11 #13 C10 #12 H101 20 20 20 5 0 95.155 0.168 -0.057 0.000 0.307
C8 C11 #13 C10 #12 H102 20 20 20 5 0 -137.753 0.238 -0.057 0.000 0.307
C9 C8 #10 C7 #9 H7 20 20 1 5 0 -179.735 0.000 0.000 0.000 0.361
C9 C8 #10 C11 #13 C10 20 20 20 20 4 20.246 0.000 0.000 0.000 0.000
C9 C8 #10 C11 #13 H11 20 20 20 5 0 133.246 0.263 -0.057 0.000 0.307
C9 C10 #12 C11 #13 H11 20 20 20 5 0 -133.892 0.259 -0.057 0.000 0.307
C10 C9 #11 C8 #10 C11 20 20 20 20 4 -20.380 0.000 0.000 0.000 0.000
C10 C9 #11 C8 #10 H8 20 20 20 5 0 92.233 0.144 -0.057 0.000 0.307
C10 C11 #13 C8 #10 H8 20 20 20 5 0 -91.851 0.141 -0.057 0.000 0.307
C11 C8 #10 C7 #9 H7 20 20 1 5 0 77.822 0.073 0.000 0.000 0.361
C11 C8 #10 C9 #11 H91 20 20 20 5 0 -137.460 0.240 -0.057 0.000 0.307
C11 C8 #10 C9 #11 H92 20 20 20 5 0 94.773 0.165 -0.057 0.000 0.307
C11 C10 #12 C9 #11 H91 20 20 20 5 0 137.407 0.240 -0.057 0.000 0.307
C11 C10 #12 C9 #11 H92 20 20 20 5 0 -96.534 0.180 -0.057 0.000 0.307
H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.115 0.000 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 0.047 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.329 0.000 0.000 7.000 0.000
H7 C7 #9 O1 #1 H1 5 1 6 21 0 56.261 0.276 0.596 -0.276 0.346
H7 C7 #9 C8 #10 H8 5 1 20 5 0 -48.520 0.030 0.000 0.000 0.344
H8 C8 #10 C9 #11 H91 5 20 20 5 0 -24.848 0.269 0.000 0.000 0.424
H8 C8 #10 C9 #11 H92 5 20 20 5 0 -152.614 0.183 0.000 0.000 0.424
H8 C8 #10 C11 #13 H11 5 20 20 5 0 21.149 0.307 0.000 0.000 0.424
H91 C9 #11 C10 #12 H101 5 20 20 5 0 22.224 0.296 0.000 0.000 0.424
H91 C9 #11 C10 #12 H102 5 20 20 5 0 -104.482 0.358 0.000 0.000 0.424
H92 C9 #11 C10 #12 H101 5 20 20 5 0 148.283 0.231 0.000 0.000 0.424
H92 C9 #11 C10 #12 H102 5 20 20 5 0 21.577 0.302 0.000 0.000 0.424
H101 C10 #12 C11 #13 H11 5 20 20 5 0 -18.303 0.334 0.000 0.000 0.424
H102 C10 #12 C11 #13 H11 5 20 20 5 0 108.789 0.389 0.000 0.000 0.424
TOTAL TORSION STRAIN ENERGY = 8.7235
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
8.351 23.305 49.290 -25.985 -15.235 0.281
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #3 O1 #1 3.684 -0.049 0.144 -0.193 -3.742 3.936 0.063
C3 #5 O2 #2 3.635 -0.040 0.170 -0.211 3.451 3.936 0.063
C4 #6 O1 #1 4.210 -0.054 0.026 -0.081 7.951 3.936 0.063
C4 #6 O2 #2 4.155 -0.057 0.031 -0.088 4.033 3.936 0.063
C4 #6 C1 #3 2.785 4.098 5.993 -1.894 -1.087 4.193 0.068
C5 #7 O1 #1 2.830 1.638 2.694 -1.056 8.819 3.936 0.063
C5 #7 O2 #2 3.690 -0.050 0.141 -0.191 3.400 3.936 0.063
C5 #7 C2 #4 2.783 4.123 6.025 -1.902 1.978 4.193 0.068
C6 #8 C3 #5 2.813 3.712 5.487 -1.776 1.872 4.193 0.068
C7 #9 O2 #2 2.915 0.697 1.418 -0.721 -12.111 3.771 0.068
C7 #9 C2 #4 3.808 -0.051 0.156 -0.207 -4.101 4.075 0.067
C7 #9 C3 #5 4.317 -0.060 0.032 -0.091 -4.830 4.075 0.067
C7 #9 C4 #6 3.820 -0.053 0.150 -0.203 -4.089 4.075 0.067
C8 #10 C1 #3 2.855 2.330 3.654 -1.324 0.000 4.075 0.067
C8 #10 C2 #4 4.227 -0.063 0.041 -0.105 0.000 4.075 0.067
C8 #10 C5 #7 3.751 -0.040 0.188 -0.228 0.000 4.075 0.067
C9 #11 O1 #1 3.075 0.285 0.797 -0.512 0.000 3.771 0.068
C9 #11 O2 #2 3.068 0.297 0.816 -0.519 0.000 3.771 0.068
C9 #11 C1 #3 3.323 0.279 0.780 -0.501 0.000 4.075 0.067
C9 #11 C2 #4 4.476 -0.052 0.020 -0.072 0.000 4.075 0.067
C9 #11 C5 #7 4.236 -0.063 0.040 -0.103 0.000 4.075 0.067
C9 #11 C6 #8 3.149 0.686 1.394 -0.708 0.000 4.075 0.067
C10 #12 O1 #1 4.318 -0.044 0.012 -0.056 0.000 3.771 0.068
C10 #12 C1 #3 3.376 0.201 0.653 -0.452 0.000 4.075 0.067
C10 #12 C2 #4 4.430 -0.054 0.023 -0.077 0.000 4.075 0.067
C10 #12 C6 #8 3.771 -0.045 0.176 -0.220 0.000 4.075 0.067
C10 #12 C7 #9 3.480 0.011 0.314 -0.303 0.000 3.938 0.068
C11 #13 O1 #1 3.768 -0.068 0.069 -0.137 -11.440 3.771 0.068
C11 #13 C2 #4 3.652 -0.011 0.260 -0.272 -2.602 4.075 0.067
C11 #13 C5 #7 4.242 -0.063 0.040 -0.102 -2.993 4.075 0.067
C11 #13 C6 #8 2.848 2.393 3.738 -1.345 -3.181 4.075 0.067
H2 #14 O2 #2 2.553 0.397 0.788 -0.391 -4.885 3.325 0.035
H2 #14 C4 #6 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H2 #14 C5 #7 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025
H2 #14 C6 #8 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025
H3 #15 C1 #3 3.401 -0.005 0.095 -0.100 0.893 3.793 0.025
H3 #15 C5 #7 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H3 #15 C6 #8 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025
H3 #15 H2 #14 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H4 #16 C1 #3 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025
H4 #16 C2 #4 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4 #16 C6 #8 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025
H4 #16 H3 #15 2.484 0.052 0.190 -0.138 2.212 2.970 0.022
H5 #17 O1 #1 2.517 0.485 0.913 -0.428 -13.194 3.325 0.035
H5 #17 C1 #3 3.399 -0.004 0.096 -0.101 0.894 3.793 0.025
H5 #17 C2 #4 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025
H5 #17 C3 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H5 #17 C7 #9 2.750 0.339 0.659 -0.321 5.650 3.599 0.028
H5 #17 H4 #16 2.468 0.060 0.204 -0.144 2.225 2.970 0.022
H7 #18 O2 #2 3.268 -0.035 0.044 -0.079 0.000 3.325 0.035
H7 #18 C1 #3 2.990 0.186 0.416 -0.230 0.000 3.793 0.025
H7 #18 C5 #7 3.012 0.165 0.384 -0.219 0.000 3.793 0.025
H7 #18 C9 #11 3.575 -0.028 0.031 -0.059 0.000 3.599 0.028
H7 #18 C11 #13 2.963 0.097 0.296 -0.199 0.000 3.599 0.028
H7 #18 H5 #17 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H8 #19 O1 #1 2.728 0.131 0.387 -0.256 0.000 3.325 0.035
H8 #19 O2 #2 3.452 -0.033 0.022 -0.055 0.000 3.325 0.035
H8 #19 C1 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025
H8 #19 C6 #8 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025
H8 #19 C10 #12 2.669 0.506 0.895 -0.389 0.000 3.599 0.028
H8 #19 H7 #18 2.433 0.083 0.241 -0.158 0.000 2.970 0.022
H91 #20 O1 #1 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H91 #20 C6 #8 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025
H91 #20 C7 #9 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028
H91 #20 C11 #13 3.081 0.035 0.189 -0.154 0.000 3.599 0.028
H91 #20 H8 #19 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H92 #21 O1 #1 3.109 -0.027 0.082 -0.109 0.000 3.325 0.035
H92 #21 O2 #2 3.176 -0.032 0.063 -0.095 0.000 3.325 0.035
H92 #21 C1 #3 3.057 0.128 0.328 -0.200 0.000 3.793 0.025
H92 #21 C2 #4 3.989 -0.022 0.013 -0.035 0.000 3.793 0.025
H92 #21 C5 #7 3.698 -0.024 0.034 -0.058 0.000 3.793 0.025
H92 #21 C6 #8 2.860 0.356 0.662 -0.306 0.000 3.793 0.025
H92 #21 C7 #9 2.832 0.220 0.486 -0.266 0.000 3.599 0.028
H92 #21 C11 #13 2.740 0.357 0.686 -0.328 0.000 3.599 0.028
H92 #21 H8 #19 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022
H101 #22 O2 #2 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035
H101 #22 C8 #10 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H101 #22 H8 #19 2.820 -0.019 0.042 -0.061 0.000 2.970 0.022
H101 #22 H91 #20 2.480 0.054 0.194 -0.139 0.000 2.970 0.022
H101 #22 H92 #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022
H102 #23 O2 #2 2.691 0.171 0.450 -0.279 0.000 3.325 0.035
H102 #23 C1 #3 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025
H102 #23 C8 #10 3.077 0.036 0.192 -0.156 0.000 3.599 0.028
H102 #23 H91 #20 2.923 -0.021 0.026 -0.048 0.000 2.970 0.022
H102 #23 H92 #21 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H11 #24 C1 #3 3.215 0.042 0.186 -0.144 0.000 3.793 0.025
H11 #24 C6 #8 3.673 -0.024 0.037 -0.061 0.000 3.793 0.025
H11 #24 C7 #9 3.203 -0.001 0.119 -0.120 0.000 3.599 0.028
H11 #24 C9 #11 3.042 0.051 0.219 -0.168 0.000 3.599 0.028
H11 #24 H8 #19 2.398 0.109 0.282 -0.173 0.000 2.970 0.022
H11 #24 H101 #22 2.418 0.093 0.257 -0.164 0.000 2.970 0.022
H11 #24 H102 #23 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022
H1 #25 C6 #8 3.245 -0.028 0.057 -0.085 -4.339 3.403 0.031
H1 #25 C8 #10 2.558 0.291 0.619 -0.329 0.000 3.276 0.033
H1 #25 C9 #11 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033
H1 #25 H7 #18 2.252 0.109 0.280 -0.171 0.000 2.792 0.021
H1 #25 H8 #19 2.481 0.000 0.092 -0.091 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-CARBAMOYLGUANIDINIUM PERCHLORATE 981051411
New Structure Name/Conformational Index: DIVVEJ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 CONN C2 #3 CGD+ N1 #4 NC=O
N2 #5 NGD+ N3 #6 NGD+ N4 #7 NGD+ H1 #8 HNCO
H2 #9 HNCO H3 #10 HGD+ H4 #11 HGD+ H5 #12 HGD+
H7 #13 HGD+ H8 #14 HGD+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 C2 #3 57 N1 #4 10
N2 #5 56 N3 #6 56 N4 #7 56 H1 #8 28
H2 #9 28 H3 #10 36 H4 #11 36 H5 #12 36
H7 #13 36 H8 #14 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000
N2 #5 0.333 N3 #6 0.333 N4 #7 0.333 H1 #8 0.000
H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000
H7 #13 0.000 H8 #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.973 C2 #3 1.200 N1 #4 -0.800
N2 #5 -0.860 N3 #6 -0.967 N4 #7 -0.967 H1 #8 0.370
H2 #9 0.370 H3 #10 0.450 H4 #11 0.450 H5 #12 0.450
H7 #13 0.450 H8 #14 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -315.34316
Bond Stretching 2.77669
Angle Bending 1.69547
Out-of-Plane Bending 0.00000
Stretch-Bend 0.24638
Bond Torsion
Rotatable Bonds 1.51600
Ring Bonds 0.00000
Total Torsion 1.51600
Nonbonded
vdW Repulsion 11.51602
vdW Attraction -6.71474
Net vdW 4.80128
Electrostatic -326.37898
RMS gradient = 5.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.217 1.222 -0.005 0.020 12.950
C1 #2 N1 #4 3 10 0 1.344 1.369 -0.025 0.269 5.829
C1 #2 N2 #5 3 56 0 1.396 1.421 -0.025 0.241 4.907
C2 #3 N2 #5 57 56 0 1.338 1.383 -0.045 0.648 4.137
C2 #3 N3 #6 57 56 0 1.340 1.383 -0.043 0.605 4.137
C2 #3 N4 #7 57 56 0 1.333 1.383 -0.050 0.817 4.137
N1 #4 H1 #8 10 28 0 1.014 1.015 -0.001 0.000 6.663
N1 #4 H2 #9 10 28 0 1.008 1.015 -0.007 0.024 6.663
N2 #5 H3 #10 56 36 0 1.004 1.017 -0.013 0.084 6.490
N3 #6 H4 #11 56 36 0 1.011 1.017 -0.006 0.015 6.490
N3 #6 H5 #12 56 36 0 1.013 1.017 -0.004 0.008 6.490
N4 #7 H7 #13 56 36 0 1.024 1.017 0.007 0.020 6.490
N4 #7 H8 #14 56 36 0 1.010 1.017 -0.007 0.027 6.490
TOTAL BOND STRAIN ENERGY = 2.7767
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.960 127.152 -2.192 0.097 0.907
O1 C1 #2 N2 7 3 56 0 122.014 123.854 -1.840 0.088 1.175
N1 C1 #2 N2 10 3 56 0 113.026 113.168 -0.142 0.001 1.200
N2 C2 #3 N3 56 57 56 0 119.652 120.010 -0.358 0.004 1.342
N2 C2 #3 N4 56 57 56 0 122.011 120.010 2.001 0.116 1.342
N3 C2 #3 N4 56 57 56 0 118.337 120.010 -1.673 0.083 1.342
C1 N1 #4 H1 3 10 28 0 116.889 120.277 -3.388 0.148 0.575
C1 N1 #4 H2 3 10 28 0 126.423 120.277 6.146 0.456 0.575
H1 N1 #4 H2 28 10 28 0 116.688 115.630 1.058 0.011 0.435
C1 N2 #5 C2 3 56 57 0 125.370 126.567 -1.197 0.028 0.885
C1 N2 #5 H3 3 56 36 0 116.839 121.521 -4.682 0.290 0.585
C2 N2 #5 H3 57 56 36 0 117.791 120.649 -2.858 0.118 0.646
C2 N3 #6 H4 57 56 36 0 122.575 120.649 1.926 0.052 0.646
C2 N3 #6 H5 57 56 36 0 120.708 120.649 0.059 0.000 0.646
H4 N3 #6 H5 36 56 36 0 116.718 117.534 -0.816 0.007 0.450
C2 N4 #7 H7 57 56 36 0 118.593 120.649 -2.056 0.061 0.646
C2 N4 #7 H8 57 56 36 0 123.786 120.649 3.137 0.136 0.646
H7 N4 #7 H8 36 56 36 0 117.621 117.534 0.087 0.000 0.450
TOTAL ANGLE STRAIN ENERGY = 1.6955
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.960 -2.192 -0.005 0.020 0.771
N1 C1 #2 O1 10 3 7 0 124.960 -2.192 -0.025 0.048 0.353
O1 C1 #2 N2 7 3 56 0 122.014 -1.840 -0.005 0.006 0.300
N2 C1 #2 O1 56 3 7 0 122.014 -1.840 -0.025 0.035 0.300
N1 C1 #2 N2 10 3 56 0 113.026 -0.142 -0.025 0.003 0.300
N2 C1 #2 N1 56 3 10 0 113.026 -0.142 -0.025 0.003 0.300
N2 C2 #3 N3 56 57 56 0 119.652 -0.358 -0.045 0.017 0.431
N3 C2 #3 N2 56 57 56 0 119.652 -0.358 -0.043 0.017 0.431
N2 C2 #3 N4 56 57 56 0 122.011 2.001 -0.045 -0.097 0.431
N4 C2 #3 N2 56 57 56 0 122.011 2.001 -0.050 -0.108 0.431
N3 C2 #3 N4 56 57 56 0 118.337 -1.673 -0.043 0.078 0.431
N4 C2 #3 N3 56 57 56 0 118.337 -1.673 -0.050 0.090 0.431
C1 N1 #4 H1 3 10 28 0 116.889 -3.388 -0.025 0.029 0.137
H1 N1 #4 C1 28 10 3 0 116.889 -3.388 -0.001 0.000 0.066
C1 N1 #4 H2 3 10 28 0 126.423 6.146 -0.025 -0.052 0.137
H2 N1 #4 C1 28 10 3 0 126.423 6.146 -0.007 -0.007 0.066
H1 N1 #4 H2 28 10 28 0 116.688 1.058 -0.001 0.000 0.081
H2 N1 #4 H1 28 10 28 0 116.688 1.058 -0.007 -0.002 0.081
C1 N2 #5 C2 3 56 57 0 125.370 -1.197 -0.025 0.023 0.300
C2 N2 #5 C1 57 56 3 0 125.370 -1.197 -0.045 0.040 0.300
C1 N2 #5 H3 3 56 36 0 116.839 -4.682 -0.025 0.090 0.300
H3 N2 #5 C1 36 56 3 0 116.839 -4.682 -0.013 0.016 0.100
C2 N2 #5 H3 57 56 36 0 117.791 -2.858 -0.045 0.022 0.068
H3 N2 #5 C2 36 56 57 0 117.791 -2.858 -0.013 0.010 0.108
C2 N3 #6 H4 57 56 36 0 122.575 1.926 -0.043 -0.014 0.068
H4 N3 #6 C2 36 56 57 0 122.575 1.926 -0.006 -0.003 0.108
C2 N3 #6 H5 57 56 36 0 120.708 0.059 -0.043 0.000 0.068
H5 N3 #6 C2 36 56 57 0 120.708 0.059 -0.004 0.000 0.108
H4 N3 #6 H5 36 56 36 0 116.718 -0.816 -0.006 0.001 0.101
H5 N3 #6 H4 36 56 36 0 116.718 -0.816 -0.004 0.001 0.101
C2 N4 #7 H7 57 56 36 0 118.593 -2.056 -0.050 0.017 0.068
H7 N4 #7 C2 36 56 57 0 118.593 -2.056 0.007 -0.004 0.108
C2 N4 #7 H8 57 56 36 0 123.786 3.137 -0.050 -0.027 0.068
H8 N4 #7 C2 36 56 57 0 123.786 3.137 -0.007 -0.006 0.108
H7 N4 #7 H8 36 56 36 0 117.621 0.087 0.007 0.000 0.101
H8 N4 #7 H7 36 56 36 0 117.621 0.087 -0.007 0.000 0.101
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2464
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N2 #5 7 3 10 56 0.000 0.000 0.113
O1 C1 N2 N1 #4 7 3 56 10 0.000 0.000 0.113
N1 C1 N2 O1 #1 10 3 56 7 0.000 0.000 0.113
N2 C2 N3 N4 #7 56 57 56 56 0.000 0.000 0.158
N2 C2 N4 N3 #6 56 57 56 56 0.000 0.000 0.158
N3 C2 N4 N2 #5 56 57 56 56 0.000 0.000 0.158
C1 N1 H1 H2 #9 3 10 28 28 0.000 0.000 -0.019
C1 N1 H2 H1 #8 3 10 28 28 0.000 0.000 -0.019
H1 N1 H2 C1 #2 28 10 28 3 0.000 0.000 -0.019
C1 N2 C2 H3 #10 3 56 57 36 0.000 0.000 0.020
C1 N2 H3 C2 #3 3 56 36 57 0.000 0.000 0.020
C2 N2 H3 C1 #2 57 56 36 3 0.000 0.000 0.020
C2 N3 H4 H5 #12 57 56 36 36 0.000 0.000 0.020
C2 N3 H5 H4 #11 57 56 36 36 0.000 0.000 0.020
H4 N3 H5 C2 #3 36 56 36 57 0.000 0.000 0.020
C2 N4 H7 H8 #14 57 56 36 36 0.000 0.000 0.020
C2 N4 H8 H7 #13 57 56 36 36 0.000 0.000 0.020
H7 N4 H8 C2 #3 36 56 36 57 0.000 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #4 H1 7 3 10 28 0 -0.001 0.981 1.435 4.975 -0.454
O1 C1 #2 N1 #4 H2 7 3 10 28 0 179.991 0.000 1.435 4.975 -0.454
O1 C1 #2 N2 #5 C2 7 3 56 57 0 0.005 0.000 0.000 4.800 0.000
O1 C1 #2 N2 #5 H3 7 3 56 36 0 -179.998 0.000 0.000 4.800 0.000
C1 N2 #5 C2 #3 N3 3 56 57 56 0 179.995 0.000 0.000 6.000 0.000
C1 N2 #5 C2 #3 N4 3 56 57 56 0 -0.003 0.000 0.000 6.000 0.000
C2 N2 #5 C1 #2 N1 57 56 3 10 0 -179.999 0.000 0.000 4.800 0.000
N1 C1 #2 N2 #5 H3 10 3 56 36 0 -0.002 0.000 0.000 4.800 0.000
N2 C1 #2 N1 #4 H1 56 3 10 28 0 -179.997 0.000 0.000 6.000 0.000
N2 C1 #2 N1 #4 H2 56 3 10 28 0 -0.005 0.000 0.000 6.000 0.000
N2 C2 #3 N3 #6 H4 56 57 56 36 0 0.003 0.107 0.000 4.688 0.107
N2 C2 #3 N3 #6 H5 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107
N2 C2 #3 N4 #7 H7 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
N2 C2 #3 N4 #7 H8 56 57 56 36 0 179.996 0.000 0.000 4.688 0.107
N3 C2 #3 N2 #5 H3 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
N3 C2 #3 N4 #7 H7 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107
N3 C2 #3 N4 #7 H8 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
N4 C2 #3 N2 #5 H3 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107
N4 C2 #3 N3 #6 H4 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107
N4 C2 #3 N3 #6 H5 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107
TOTAL TORSION STRAIN ENERGY = 1.5160
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-320.062 4.801 11.516 -6.715 -326.379 1.516
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #3 O1 #1 2.816 0.917 1.731 -0.814 -59.434 3.717 0.067
N1 #4 C2 #3 3.562 -0.038 0.210 -0.248 -66.186 3.890 0.070
N3 #6 O1 #1 4.149 -0.046 0.011 -0.057 43.570 3.592 0.073
N3 #6 C1 #2 3.632 -0.057 0.139 -0.197 -63.621 3.846 0.068
N4 #7 O1 #1 2.639 1.475 2.548 -1.073 68.033 3.592 0.073
N4 #7 C1 #2 2.853 1.214 2.149 -0.935 -80.696 3.846 0.068
N4 #7 N1 #4 4.175 -0.055 0.020 -0.075 60.775 3.791 0.071
H1 #8 O1 #1 2.502 -0.019 0.014 -0.033 -20.579 2.443 0.019
H1 #8 N2 #5 3.211 -0.035 0.028 -0.063 -24.293 3.146 0.036
H2 #9 N2 #5 2.533 0.191 0.485 -0.294 -30.666 3.146 0.036
H3 #10 N1 #4 2.399 -0.011 0.048 -0.059 -36.611 2.602 0.017
H3 #10 N3 #6 2.485 0.265 0.598 -0.333 -42.742 3.146 0.036
H3 #10 N4 #7 3.223 -0.035 0.026 -0.061 -33.097 3.146 0.036
H3 #10 H2 #9 2.221 0.034 0.159 -0.125 24.351 2.614 0.022
H4 #11 N2 #5 2.565 0.151 0.422 -0.271 -36.838 3.146 0.036
H4 #11 N4 #7 3.231 -0.035 0.026 -0.060 -33.019 3.146 0.036
H4 #11 H3 #10 2.316 0.002 0.097 -0.095 28.421 2.614 0.022
H5 #12 N2 #5 3.238 -0.035 0.025 -0.060 -29.303 3.146 0.036
H5 #12 N4 #7 2.508 0.227 0.540 -0.313 -42.349 3.146 0.036
H7 #13 O1 #1 1.898 0.181 0.377 -0.196 -43.736 2.443 0.019
H7 #13 C1 #2 2.511 0.417 0.801 -0.383 56.767 3.299 0.033
H7 #13 N2 #5 2.543 0.178 0.464 -0.286 -37.150 3.146 0.036
H7 #13 N3 #6 3.219 -0.035 0.027 -0.062 -33.137 3.146 0.036
H8 #14 N2 #5 3.268 -0.034 0.022 -0.056 -29.041 3.146 0.036
H8 #14 N3 #6 2.553 0.165 0.445 -0.279 -41.616 3.146 0.036
H8 #14 H5 #12 2.345 -0.004 0.083 -0.088 28.076 2.614 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC 981051411
New Structure Name/Conformational Index: DIVWEK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 3 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=C C2 #2 C=C C3 #3 C=OR C4 #4 C=C
C5 #5 C=C C20 #6 C=C C21 #7 CB C22 #8 CB
C23 #9 CB C24 #10 CB C25 #11 CB C26 #12 CB
O30 #13 O=CR C41 #14 CB C42 #15 CB C43 #16 CB
C44 #17 CB C45 #18 CB C46 #19 CB C50 #20 COO
O51 #21 O=CO O52 #22 OC=O H52 #23 HOCO H23 #24 HC
H25 #25 HC H42 #26 HC H26 #27 HC H20 #28 HC
H22 #29 HC H46 #30 HC H44 #31 HC H24 #32 HC
H45 #33 HC H43 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 2 C3 #3 3 C4 #4 2
C5 #5 2 C20 #6 2 C21 #7 37 C22 #8 37
C23 #9 37 C24 #10 37 C25 #11 37 C26 #12 37
O30 #13 7 C41 #14 37 C42 #15 37 C43 #16 37
C44 #17 37 C45 #18 37 C46 #19 37 C50 #20 3
O51 #21 7 O52 #22 6 H52 #23 24 H23 #24 5
H25 #25 5 H42 #26 5 H26 #27 5 H20 #28 5
H22 #29 5 H46 #30 5 H44 #31 5 H24 #32 5
H45 #33 5 H43 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C20 #6 0.000 C21 #7 0.000 C22 #8 0.000
C23 #9 0.000 C24 #10 0.000 C25 #11 0.000 C26 #12 0.000
O30 #13 0.000 C41 #14 0.000 C42 #15 0.000 C43 #16 0.000
C44 #17 0.000 C45 #18 0.000 C46 #19 0.000 C50 #20 0.000
O51 #21 0.000 O52 #22 0.000 H52 #23 0.000 H23 #24 0.000
H25 #25 0.000 H42 #26 0.000 H26 #27 0.000 H20 #28 0.000
H22 #29 0.000 H46 #30 0.000 H44 #31 0.000 H24 #32 0.000
H45 #33 0.000 H43 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.153 C2 #2 0.091 C3 #3 0.541 C4 #4 -0.014
C5 #5 0.091 C20 #6 -0.178 C21 #7 0.028 C22 #8 -0.150
C23 #9 -0.150 C24 #10 -0.150 C25 #11 -0.150 C26 #12 -0.150
O30 #13 -0.570 C41 #14 0.028 C42 #15 -0.150 C43 #16 -0.150
C44 #17 -0.150 C45 #18 -0.150 C46 #19 -0.150 C50 #20 0.706
O51 #21 -0.570 O52 #22 -0.650 H52 #23 0.500 H23 #24 0.150
H25 #25 0.150 H42 #26 0.150 H26 #27 0.150 H20 #28 0.150
H22 #29 0.150 H46 #30 0.150 H44 #31 0.150 H24 #32 0.150
H45 #33 0.150 H43 #34 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 47.22940
Bond Stretching 3.53529
Angle Bending 18.27772
Out-of-Plane Bending 0.02764
Stretch-Bend -0.24416
Bond Torsion
Rotatable Bonds 8.86482
Ring Bonds 0.48001
Total Torsion 9.34483
Nonbonded
vdW Repulsion 72.21088
vdW Attraction -37.42009
Net vdW 34.79080
Electrostatic -18.50272
RMS gradient = 3.33E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 2 0 1.370 1.373 -0.003 0.005 5.520
O1 #1 C5 #5 6 2 0 1.401 1.373 0.028 0.303 5.520
C2 #2 C3 #3 2 3 1 1.477 1.468 0.009 0.028 4.565
C2 #2 C20 #6 2 2 0 1.339 1.333 0.006 0.027 9.505
C3 #3 C4 #4 3 2 1 1.488 1.468 0.020 0.132 4.565
C3 #3 O30 #13 3 7 0 1.216 1.222 -0.006 0.039 12.950
C4 #4 C5 #5 2 2 0 1.346 1.333 0.013 0.121 9.505
C4 #4 C41 #14 2 37 1 1.463 1.449 0.014 0.065 5.007
C5 #5 C50 #20 2 3 1 1.476 1.468 0.008 0.023 4.565
C20 #6 C21 #7 2 37 1 1.469 1.449 0.020 0.137 5.007
C20 #6 H20 #28 2 5 0 1.089 1.083 0.006 0.013 5.170
C21 #7 C22 #8 37 37 0 1.402 1.374 0.028 0.290 5.573
C21 #7 C26 #12 37 37 0 1.401 1.374 0.027 0.273 5.573
C22 #8 C23 #9 37 37 0 1.397 1.374 0.023 0.207 5.573
C22 #8 H22 #29 37 5 0 1.088 1.084 0.004 0.006 5.306
C23 #9 C24 #10 37 37 0 1.393 1.374 0.019 0.135 5.573
C23 #9 H23 #24 37 5 0 1.087 1.084 0.003 0.003 5.306
C24 #10 C25 #11 37 37 0 1.393 1.374 0.019 0.139 5.573
C24 #10 H24 #32 37 5 0 1.087 1.084 0.003 0.003 5.306
C25 #11 C26 #12 37 37 0 1.398 1.374 0.024 0.213 5.573
C25 #11 H25 #25 37 5 0 1.087 1.084 0.003 0.004 5.306
C26 #12 H26 #27 37 5 0 1.087 1.084 0.003 0.004 5.306
C41 #14 C42 #15 37 37 0 1.402 1.374 0.028 0.302 5.573
C41 #14 C46 #19 37 37 0 1.402 1.374 0.028 0.287 5.573
C42 #15 C43 #16 37 37 0 1.397 1.374 0.023 0.205 5.573
C42 #15 H42 #26 37 5 0 1.089 1.084 0.005 0.008 5.306
C43 #16 C44 #17 37 37 0 1.392 1.374 0.018 0.130 5.573
C43 #16 H43 #34 37 5 0 1.087 1.084 0.003 0.003 5.306
C44 #17 C45 #18 37 37 0 1.393 1.374 0.019 0.134 5.573
C44 #17 H44 #31 37 5 0 1.087 1.084 0.003 0.003 5.306
C45 #18 C46 #19 37 37 0 1.398 1.374 0.024 0.213 5.573
C45 #18 H45 #33 37 5 0 1.087 1.084 0.003 0.003 5.306
C46 #19 H46 #30 37 5 0 1.088 1.084 0.004 0.005 5.306
C50 #20 O51 #21 3 7 0 1.216 1.222 -0.006 0.036 12.950
C50 #20 O52 #22 3 6 0 1.346 1.355 -0.009 0.033 5.801
O52 #22 H52 #23 6 24 0 0.980 0.981 -0.001 0.001 7.403
TOTAL BOND STRAIN ENERGY = 3.5353
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C5 2 6 2 0 106.182 113.339 -7.157 1.596 1.354
O1 C2 #2 C3 6 2 3 1 108.737 116.738 -8.001 1.692 1.142
O1 C2 #2 C20 6 2 2 0 127.232 121.267 5.965 0.835 1.117
C3 C2 #2 C20 3 2 2 1 124.021 111.297 12.724 1.763 0.545
C2 C3 #3 C4 2 3 2 2 105.662 112.562 -6.900 1.068 0.976
C2 C3 #3 O30 2 3 7 1 126.838 122.623 4.215 0.354 0.936
C4 C3 #3 O30 2 3 7 1 127.499 122.623 4.876 0.471 0.936
C3 C4 #4 C5 3 2 2 1 103.982 111.297 -7.315 0.672 0.545
C3 C4 #4 C41 3 2 37 2 123.974 119.758 4.216 0.328 0.868
C5 C4 #4 C41 2 2 37 1 132.034 117.508 14.526 2.486 0.598
O1 C5 #5 C4 6 2 2 0 115.422 121.267 -5.845 0.871 1.117
O1 C5 #5 C50 6 2 3 1 118.500 116.738 1.762 0.077 1.142
C4 C5 #5 C50 2 2 3 1 126.062 111.297 14.765 2.336 0.545
C2 C20 #6 C21 2 2 37 1 125.862 117.508 8.354 0.861 0.598
C2 C20 #6 H20 2 2 5 0 118.668 121.004 -2.336 0.065 0.535
C21 C20 #6 H20 37 2 5 1 115.453 117.423 -1.970 0.042 0.491
C20 C21 #7 C22 2 37 37 1 118.613 119.695 -1.082 0.018 0.712
C20 C21 #7 C26 2 37 37 1 122.647 119.695 2.952 0.133 0.712
C22 C21 #7 C26 37 37 37 0 118.677 119.977 -1.300 0.025 0.669
C21 C22 #8 C23 37 37 37 0 120.701 119.977 0.724 0.008 0.669
C21 C22 #8 H22 37 37 5 0 120.502 120.571 -0.069 0.000 0.563
C23 C22 #8 H22 37 37 5 0 118.796 120.571 -1.775 0.039 0.563
C22 C23 #9 C24 37 37 37 0 120.036 119.977 0.059 0.000 0.669
C22 C23 #9 H23 37 37 5 0 119.938 120.571 -0.633 0.005 0.563
C24 C23 #9 H23 37 37 5 0 120.026 120.571 -0.545 0.004 0.563
C23 C24 #10 C25 37 37 37 0 119.839 119.977 -0.138 0.000 0.669
C23 C24 #10 H24 37 37 5 0 120.090 120.571 -0.481 0.003 0.563
C25 C24 #10 H24 37 37 5 0 120.071 120.571 -0.500 0.003 0.563
C24 C25 #11 C26 37 37 37 0 120.131 119.977 0.154 0.000 0.669
C24 C25 #11 H25 37 37 5 0 120.002 120.571 -0.569 0.004 0.563
C26 C25 #11 H25 37 37 5 0 119.867 120.571 -0.704 0.006 0.563
C21 C26 #12 C25 37 37 37 0 120.602 119.977 0.625 0.006 0.669
C21 C26 #12 H26 37 37 5 0 120.888 120.571 0.317 0.001 0.563
C25 C26 #12 H26 37 37 5 0 118.508 120.571 -2.063 0.053 0.563
C4 C41 #14 C42 2 37 37 1 120.051 119.695 0.356 0.002 0.712
C4 C41 #14 C46 2 37 37 1 121.383 119.695 1.688 0.044 0.712
C42 C41 #14 C46 37 37 37 0 118.531 119.977 -1.446 0.031 0.669
C41 C42 #15 C43 37 37 37 0 120.763 119.977 0.786 0.009 0.669
C41 C42 #15 H42 37 37 5 0 120.629 120.571 0.058 0.000 0.563
C43 C42 #15 H42 37 37 5 0 118.607 120.571 -1.964 0.048 0.563
C42 C43 #16 C44 37 37 37 0 120.058 119.977 0.081 0.000 0.669
C42 C43 #16 H43 37 37 5 0 119.891 120.571 -0.680 0.006 0.563
C44 C43 #16 H43 37 37 5 0 120.051 120.571 -0.520 0.003 0.563
C43 C44 #17 C45 37 37 37 0 119.830 119.977 -0.147 0.000 0.669
C43 C44 #17 H44 37 37 5 0 120.084 120.571 -0.487 0.003 0.563
C45 C44 #17 H44 37 37 5 0 120.086 120.571 -0.485 0.003 0.563
C44 C45 #18 C46 37 37 37 0 120.116 119.977 0.139 0.000 0.669
C44 C45 #18 H45 37 37 5 0 120.001 120.571 -0.570 0.004 0.563
C46 C45 #18 H45 37 37 5 0 119.883 120.571 -0.688 0.006 0.563
C41 C46 #19 C45 37 37 37 0 120.694 119.977 0.717 0.007 0.669
C41 C46 #19 H46 37 37 5 0 120.855 120.571 0.284 0.001 0.563
C45 C46 #19 H46 37 37 5 0 118.451 120.571 -2.120 0.056 0.563
C5 C50 #20 O51 2 3 7 1 127.974 122.623 5.351 0.566 0.936
C5 C50 #20 O52 2 3 6 1 111.378 106.510 4.868 0.468 0.932
O51 C50 #20 O52 7 3 6 0 120.648 124.425 -3.777 0.371 1.155
C50 O52 #22 H52 3 6 24 0 104.134 111.948 -7.814 0.823 0.583
TOTAL ANGLE STRAIN ENERGY = 18.2777
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C5 2 6 2 0 106.182 -7.157 -0.003 0.018 0.300
C5 O1 #1 C2 2 6 2 0 106.182 -7.157 0.028 -0.153 0.300
O1 C2 #2 C3 6 2 3 1 108.737 -8.001 -0.003 0.020 0.300
C3 C2 #2 O1 3 2 6 1 108.737 -8.001 0.009 -0.056 0.300
O1 C2 #2 C20 6 2 2 0 127.232 5.965 -0.003 -0.029 0.576
C20 C2 #2 O1 2 2 6 0 127.232 5.965 0.006 0.011 0.118
C3 C2 #2 C20 3 2 2 2 124.021 12.724 0.009 0.033 0.112
C20 C2 #2 C3 2 2 3 2 124.021 12.724 0.006 0.031 0.155
C2 C3 #3 C4 2 3 2 3 105.662 -6.900 0.009 -0.048 0.300
C4 C3 #3 C2 2 3 2 3 105.662 -6.900 0.020 -0.106 0.300
C2 C3 #3 O30 2 3 7 1 126.838 4.215 0.009 0.021 0.214
O30 C3 #3 C2 7 3 2 1 126.838 4.215 -0.006 -0.054 0.794
C4 C3 #3 O30 2 3 7 1 127.499 4.876 0.020 0.054 0.214
O30 C3 #3 C4 7 3 2 1 127.499 4.876 -0.006 -0.062 0.794
C3 C4 #4 C5 3 2 2 2 103.982 -7.315 0.020 -0.042 0.112
C5 C4 #4 C3 2 2 3 2 103.982 -7.315 0.013 -0.038 0.155
C3 C4 #4 C41 3 2 37 3 123.974 4.216 0.020 0.065 0.300
C41 C4 #4 C3 37 2 3 3 123.974 4.216 0.014 0.043 0.300
C5 C4 #4 C41 2 2 37 2 132.034 14.526 0.013 0.070 0.143
C41 C4 #4 C5 37 2 2 2 132.034 14.526 0.014 0.086 0.172
O1 C5 #5 C4 6 2 2 0 115.422 -5.845 0.028 -0.240 0.576
C4 C5 #5 O1 2 2 6 0 115.422 -5.845 0.013 -0.023 0.118
O1 C5 #5 C50 6 2 3 1 118.500 1.762 0.028 0.038 0.300
C50 C5 #5 O1 3 2 6 1 118.500 1.762 0.008 0.011 0.300
C4 C5 #5 C50 2 2 3 2 126.062 14.765 0.013 0.078 0.155
C50 C5 #5 C4 3 2 2 2 126.062 14.765 0.008 0.035 0.112
C2 C20 #6 C21 2 2 37 2 125.862 8.354 0.006 0.019 0.143
C21 C20 #6 C2 37 2 2 2 125.862 8.354 0.020 0.072 0.172
C2 C20 #6 H20 2 2 5 0 118.668 -2.336 0.006 -0.008 0.207
H20 C20 #6 C2 5 2 2 0 118.668 -2.336 0.006 -0.006 0.157
C21 C20 #6 H20 37 2 5 2 115.453 -1.970 0.020 -0.028 0.288
H20 C20 #6 C21 5 2 37 2 115.453 -1.970 0.006 -0.005 0.153
C20 C21 #7 C22 2 37 37 1 118.613 -1.082 0.020 -0.017 0.321
C22 C21 #7 C20 37 37 2 1 118.613 -1.082 0.028 -0.018 0.235
C20 C21 #7 C26 2 37 37 1 122.647 2.952 0.020 0.047 0.321
C26 C21 #7 C20 37 37 2 1 122.647 2.952 0.027 0.047 0.235
C22 C21 #7 C26 37 37 37 0 118.677 -1.300 0.028 0.037 -0.411
C26 C21 #7 C22 37 37 37 0 118.677 -1.300 0.027 0.036 -0.411
C21 C22 #8 C23 37 37 37 0 120.701 0.724 0.028 -0.021 -0.411
C23 C22 #8 C21 37 37 37 0 120.701 0.724 0.023 -0.017 -0.411
C21 C22 #8 H22 37 37 5 0 120.502 -0.069 0.028 -0.001 0.250
H22 C22 #8 C21 5 37 37 0 120.502 -0.069 0.004 0.000 0.279
C23 C22 #8 H22 37 37 5 0 118.796 -1.775 0.023 -0.026 0.250
H22 C22 #8 C23 5 37 37 0 118.796 -1.775 0.004 -0.005 0.279
C22 C23 #9 C24 37 37 37 0 120.036 0.059 0.023 -0.001 -0.411
C24 C23 #9 C22 37 37 37 0 120.036 0.059 0.019 -0.001 -0.411
C22 C23 #9 H23 37 37 5 0 119.938 -0.633 0.023 -0.009 0.250
H23 C23 #9 C22 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279
C24 C23 #9 H23 37 37 5 0 120.026 -0.545 0.019 -0.006 0.250
H23 C23 #9 C24 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279
C23 C24 #10 C25 37 37 37 0 119.839 -0.138 0.019 0.003 -0.411
C25 C24 #10 C23 37 37 37 0 119.839 -0.138 0.019 0.003 -0.411
C23 C24 #10 H24 37 37 5 0 120.090 -0.481 0.019 -0.006 0.250
H24 C24 #10 C23 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279
C25 C24 #10 H24 37 37 5 0 120.071 -0.500 0.019 -0.006 0.250
H24 C24 #10 C25 5 37 37 0 120.071 -0.500 0.003 -0.001 0.279
C24 C25 #11 C26 37 37 37 0 120.131 0.154 0.019 -0.003 -0.411
C26 C25 #11 C24 37 37 37 0 120.131 0.154 0.024 -0.004 -0.411
C24 C25 #11 H25 37 37 5 0 120.002 -0.569 0.019 -0.007 0.250
H25 C25 #11 C24 5 37 37 0 120.002 -0.569 0.003 -0.001 0.279
C26 C25 #11 H25 37 37 5 0 119.867 -0.704 0.024 -0.010 0.250
H25 C25 #11 C26 5 37 37 0 119.867 -0.704 0.003 -0.001 0.279
C21 C26 #12 C25 37 37 37 0 120.602 0.625 0.027 -0.017 -0.411
C25 C26 #12 C21 37 37 37 0 120.602 0.625 0.024 -0.015 -0.411
C21 C26 #12 H26 37 37 5 0 120.888 0.317 0.027 0.005 0.250
H26 C26 #12 C21 5 37 37 0 120.888 0.317 0.003 0.001 0.279
C25 C26 #12 H26 37 37 5 0 118.508 -2.063 0.024 -0.031 0.250
H26 C26 #12 C25 5 37 37 0 118.508 -2.063 0.003 -0.005 0.279
C4 C41 #14 C42 2 37 37 1 120.051 0.356 0.014 0.004 0.321
C42 C41 #14 C4 37 37 2 1 120.051 0.356 0.028 0.006 0.235
C4 C41 #14 C46 2 37 37 1 121.383 1.688 0.014 0.019 0.321
C46 C41 #14 C4 37 37 2 1 121.383 1.688 0.028 0.027 0.235
C42 C41 #14 C46 37 37 37 0 118.531 -1.446 0.028 0.042 -0.411
C46 C41 #14 C42 37 37 37 0 118.531 -1.446 0.028 0.041 -0.411
C41 C42 #15 C43 37 37 37 0 120.763 0.786 0.028 -0.023 -0.411
C43 C42 #15 C41 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411
C41 C42 #15 H42 37 37 5 0 120.629 0.058 0.028 0.001 0.250
H42 C42 #15 C41 5 37 37 0 120.629 0.058 0.005 0.000 0.279
C43 C42 #15 H42 37 37 5 0 118.607 -1.964 0.023 -0.029 0.250
H42 C42 #15 C43 5 37 37 0 118.607 -1.964 0.005 -0.006 0.279
C42 C43 #16 C44 37 37 37 0 120.058 0.081 0.023 -0.002 -0.411
C44 C43 #16 C42 37 37 37 0 120.058 0.081 0.018 -0.002 -0.411
C42 C43 #16 H43 37 37 5 0 119.891 -0.680 0.023 -0.010 0.250
H43 C43 #16 C42 5 37 37 0 119.891 -0.680 0.003 -0.001 0.279
C44 C43 #16 H43 37 37 5 0 120.051 -0.520 0.018 -0.006 0.250
H43 C43 #16 C44 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C43 C44 #17 C45 37 37 37 0 119.830 -0.147 0.018 0.003 -0.411
C45 C44 #17 C43 37 37 37 0 119.830 -0.147 0.019 0.003 -0.411
C43 C44 #17 H44 37 37 5 0 120.084 -0.487 0.018 -0.006 0.250
H44 C44 #17 C43 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279
C45 C44 #17 H44 37 37 5 0 120.086 -0.485 0.019 -0.006 0.250
H44 C44 #17 C45 5 37 37 0 120.086 -0.485 0.003 -0.001 0.279
C44 C45 #18 C46 37 37 37 0 120.116 0.139 0.019 -0.003 -0.411
C46 C45 #18 C44 37 37 37 0 120.116 0.139 0.024 -0.003 -0.411
C44 C45 #18 H45 37 37 5 0 120.001 -0.570 0.019 -0.007 0.250
H45 C45 #18 C44 5 37 37 0 120.001 -0.570 0.003 -0.001 0.279
C46 C45 #18 H45 37 37 5 0 119.883 -0.688 0.024 -0.010 0.250
H45 C45 #18 C46 5 37 37 0 119.883 -0.688 0.003 -0.001 0.279
C41 C46 #19 C45 37 37 37 0 120.694 0.717 0.028 -0.020 -0.411
C45 C46 #19 C41 37 37 37 0 120.694 0.717 0.024 -0.017 -0.411
C41 C46 #19 H46 37 37 5 0 120.855 0.284 0.028 0.005 0.250
H46 C46 #19 C41 5 37 37 0 120.855 0.284 0.004 0.001 0.279
C45 C46 #19 H46 37 37 5 0 118.451 -2.120 0.024 -0.031 0.250
H46 C46 #19 C45 5 37 37 0 118.451 -2.120 0.004 -0.005 0.279
C5 C50 #20 O51 2 3 7 1 127.974 5.351 0.008 0.024 0.214
O51 C50 #20 C5 7 3 2 1 127.974 5.351 -0.006 -0.066 0.794
C5 C50 #20 O52 2 3 6 1 111.378 4.868 0.008 0.044 0.429
O52 C50 #20 C5 6 3 2 1 111.378 4.868 -0.009 -0.051 0.473
O51 C50 #20 O52 7 3 6 0 120.648 -3.777 -0.006 0.034 0.578
O52 C50 #20 O51 6 3 7 0 120.648 -3.777 -0.009 0.041 0.494
C50 O52 #22 H52 3 6 24 0 104.134 -7.814 -0.009 0.037 0.215
H52 O52 #22 C50 24 6 3 0 104.134 -7.814 -0.001 0.001 0.064
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C2 C3 C20 #6 6 2 3 2 0.877 0.000 0.020
O1 C2 C20 C3 #3 6 2 2 3 -1.043 0.000 0.020
C3 C2 C20 O1 #1 3 2 2 6 1.002 0.000 0.020
C2 C3 C4 O30 #13 2 3 2 7 0.189 0.000 0.130
C2 C3 O30 C4 #4 2 3 7 2 -0.227 0.000 0.130
C4 C3 O30 C2 #2 2 3 7 2 0.229 0.000 0.130
C3 C4 C5 C41 #14 3 2 2 37 0.838 0.000 0.020
C3 C4 C41 C5 #5 3 2 37 2 -0.981 0.000 0.020
C5 C4 C41 C3 #3 2 2 37 3 1.095 0.001 0.020
O1 C5 C4 C50 #20 6 2 2 3 -1.239 0.001 0.020
O1 C5 C50 C4 #4 6 2 3 2 1.273 0.001 0.020
C4 C5 C50 O1 #1 2 2 3 6 -1.384 0.001 0.020
C2 C20 C21 H20 #28 2 2 37 5 -1.409 0.001 0.017
C2 C20 H20 C21 #7 2 2 5 37 1.301 0.001 0.017
C21 C20 H20 C2 #2 37 2 5 2 -1.264 0.001 0.017
C20 C21 C22 C26 #12 2 37 37 37 -2.468 0.004 0.031
C20 C21 C26 C22 #8 2 37 37 37 2.574 0.005 0.031
C22 C21 C26 C20 #6 37 37 37 2 -2.470 0.004 0.031
C21 C22 C23 H22 #29 37 37 37 5 -0.407 0.000 0.015
C21 C22 H22 C23 #9 37 37 5 37 0.406 0.000 0.015
C23 C22 H22 C21 #7 37 37 5 37 -0.399 0.000 0.015
C22 C23 C24 H23 #24 37 37 37 5 0.078 0.000 0.015
C22 C23 H23 C24 #10 37 37 5 37 -0.078 0.000 0.015
C24 C23 H23 C22 #8 37 37 5 37 0.078 0.000 0.015
C23 C24 C25 H24 #32 37 37 37 5 0.274 0.000 0.015
C23 C24 H24 C25 #11 37 37 5 37 -0.274 0.000 0.015
C25 C24 H24 C23 #9 37 37 5 37 0.274 0.000 0.015
C24 C25 C26 H25 #25 37 37 37 5 0.236 0.000 0.015
C24 C25 H25 C26 #12 37 37 5 37 -0.236 0.000 0.015
C26 C25 H25 C24 #10 37 37 5 37 0.236 0.000 0.015
C21 C26 C25 H26 #27 37 37 37 5 -0.418 0.000 0.015
C21 C26 H26 C25 #11 37 37 5 37 0.419 0.000 0.015
C25 C26 H26 C21 #7 37 37 5 37 -0.409 0.000 0.015
C4 C41 C42 C46 #19 2 37 37 37 1.857 0.002 0.031
C4 C41 C46 C42 #15 2 37 37 37 -1.883 0.002 0.031
C42 C41 C46 C4 #4 37 37 37 2 1.829 0.002 0.031
C41 C42 C43 H42 #26 37 37 37 5 -0.359 0.000 0.015
C41 C42 H42 C43 #16 37 37 5 37 0.359 0.000 0.015
C43 C42 H42 C41 #14 37 37 5 37 -0.352 0.000 0.015
C42 C43 C44 H43 #34 37 37 37 5 -0.251 0.000 0.015
C42 C43 H43 C44 #17 37 37 5 37 0.251 0.000 0.015
C44 C43 H43 C42 #15 37 37 5 37 -0.251 0.000 0.015
C43 C44 C45 H44 #31 37 37 37 5 -0.223 0.000 0.015
C43 C44 H44 C45 #18 37 37 5 37 0.224 0.000 0.015
C45 C44 H44 C43 #16 37 37 5 37 -0.224 0.000 0.015
C44 C45 C46 H45 #33 37 37 37 5 0.000 0.000 0.015
C44 C45 H45 C46 #19 37 37 5 37 0.000 0.000 0.015
C46 C45 H45 C44 #17 37 37 5 37 0.000 0.000 0.015
C41 C46 C45 H46 #30 37 37 37 5 -0.152 0.000 0.015
C41 C46 H46 C45 #18 37 37 5 37 0.152 0.000 0.015
C45 C46 H46 C41 #14 37 37 5 37 -0.148 0.000 0.015
C5 C50 O51 O52 #22 2 3 7 6 0.000 0.000 0.127
C5 C50 O52 O51 #21 2 3 6 7 0.000 0.000 0.127
O51 C50 O52 C5 #5 7 3 6 2 0.000 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0276
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 C4 6 2 3 2 1 0.888 0.001 0.000 2.500 0.000
O1 C2 #2 C3 #3 O30 6 2 3 7 1 -178.876 0.001 0.000 2.500 0.000
O1 C2 #2 C20 #6 C21 6 2 2 37 0 -0.217 0.000 0.000 12.000 0.000
O1 C2 #2 C20 #6 H20 6 2 2 5 0 178.177 0.012 0.000 12.000 0.000
O1 C5 #5 C4 #4 C3 6 2 2 3 0 1.138 0.005 0.000 12.000 0.000
O1 C5 #5 C4 #4 C41 6 2 2 37 0 -179.991 0.000 0.000 12.000 0.000
O1 C5 #5 C50 #20 O51 6 2 3 7 1 -173.072 0.036 0.000 2.500 0.000
O1 C5 #5 C50 #20 O52 6 2 3 6 1 6.910 0.036 0.000 2.500 0.000
C2 O1 #1 C5 #5 C4 2 6 2 2 0 -0.606 0.000 0.000 3.100 0.000
C2 O1 #1 C5 #5 C50 2 6 2 3 2 177.985 0.004 0.000 3.600 0.000
C2 C3 #3 C4 #4 C5 2 3 2 2 1 -1.180 0.001 0.000 2.500 0.000
C2 C3 #3 C4 #4 C41 2 3 2 37 1 179.831 0.000 0.000 2.500 0.000
C2 C20 #6 C21 #7 C22 2 2 37 37 1 143.236 0.845 0.000 1.542 0.434
C2 C20 #6 C21 #7 C26 2 2 37 37 1 -39.696 0.741 0.000 1.542 0.434
C3 C2 #2 O1 #1 C5 3 2 6 2 2 -0.239 0.000 0.000 3.600 0.000
C3 C2 #2 C20 #6 C21 3 2 2 37 0 -178.959 0.004 0.000 12.000 0.000
C3 C2 #2 C20 #6 H20 3 2 2 5 0 -0.565 0.001 0.000 12.000 0.000
C3 C4 #4 C5 #5 C50 3 2 2 3 0 -177.329 0.026 0.000 12.000 0.000
C3 C4 #4 C41 #14 C42 3 2 37 37 1 48.841 1.134 0.000 2.000 0.000
C3 C4 #4 C41 #14 C46 3 2 37 37 1 -128.984 1.208 0.000 2.000 0.000
C4 C3 #3 C2 #2 C20 2 3 2 2 1 179.830 0.000 0.000 2.500 0.000
C4 C5 #5 C50 #20 O51 2 2 3 7 1 5.353 0.378 0.362 1.978 0.000
C4 C5 #5 C50 #20 O52 2 2 3 6 1 -174.665 0.012 -0.143 1.466 0.000
C4 C41 #14 C42 #15 C43 2 37 37 37 0 -178.895 0.003 0.000 7.000 0.000
C4 C41 #14 C42 #15 H42 2 37 37 5 0 0.688 0.001 0.000 7.000 0.000
C4 C41 #14 C46 #19 C45 2 37 37 37 0 178.977 0.002 0.000 7.000 0.000
C4 C41 #14 C46 #19 H46 2 37 37 5 0 -1.200 0.003 0.000 7.000 0.000
C5 O1 #1 C2 #2 C20 2 6 2 2 0 -179.138 0.001 0.000 3.100 0.000
C5 C4 #4 C3 #3 O30 2 2 3 7 1 178.582 0.001 0.362 1.978 0.000
C5 C4 #4 C41 #14 C42 2 2 37 37 1 -129.838 1.315 0.000 1.542 0.434
C5 C4 #4 C41 #14 C46 2 2 37 37 1 52.337 0.984 0.000 1.542 0.434
C5 C50 #20 O52 #22 H52 2 3 6 24 2 -178.990 0.002 0.256 4.519 0.258
C20 C2 #2 C3 #3 O30 2 2 3 7 1 0.066 0.362 0.362 1.978 0.000
C20 C21 #7 C22 #8 C23 2 37 37 37 0 178.561 0.004 0.000 7.000 0.000
C20 C21 #7 C22 #8 H22 2 37 37 5 0 -1.911 0.008 0.000 7.000 0.000
C20 C21 #7 C26 #12 C25 2 37 37 37 0 -178.445 0.005 0.000 7.000 0.000
C20 C21 #7 C26 #12 H26 2 37 37 5 0 1.068 0.002 0.000 7.000 0.000
C21 C22 #8 C23 #9 C24 37 37 37 37 0 -0.564 0.001 0.000 7.000 0.000
C21 C22 #8 C23 #9 H23 37 37 37 5 0 179.527 0.000 0.000 7.000 0.000
C21 C26 #12 C25 #11 C24 37 37 37 37 0 0.574 0.001 0.000 7.000 0.000
C21 C26 #12 C25 #11 H25 37 37 37 5 0 -179.699 0.000 0.000 7.000 0.000
C22 C21 #7 C20 #6 H20 37 37 2 5 1 -35.204 0.304 0.000 1.308 -0.357
C22 C21 #7 C26 #12 C25 37 37 37 37 0 -1.379 0.004 0.000 7.000 0.000
C22 C21 #7 C26 #12 H26 37 37 37 5 0 178.134 0.007 0.000 7.000 0.000
C22 C23 #9 C24 #10 C25 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000
C22 C23 #9 C24 #10 H24 37 37 37 5 0 -179.952 0.000 0.000 7.000 0.000
C23 C22 #8 C21 #7 C26 37 37 37 37 0 1.375 0.004 0.000 7.000 0.000
C23 C24 #10 C25 #11 C26 37 37 37 37 0 0.264 0.000 0.000 7.000 0.000
C23 C24 #10 C25 #11 H25 37 37 37 5 0 -179.463 0.001 0.000 7.000 0.000
C24 C23 #9 C22 #8 H22 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000
C24 C25 #11 C26 #12 H26 37 37 37 5 0 -178.951 0.002 0.000 7.000 0.000
C25 C24 #10 C23 #9 H23 37 37 37 5 0 179.641 0.000 0.000 7.000 0.000
C26 C21 #7 C20 #6 H20 37 37 2 5 1 141.864 0.247 0.000 1.308 -0.357
C26 C21 #7 C22 #8 H22 37 37 37 5 0 -179.097 0.002 0.000 7.000 0.000
C26 C25 #11 C24 #10 H24 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000
O30 C3 #3 C4 #4 C41 7 3 2 37 1 -0.407 0.000 0.000 2.500 0.000
C41 C4 #4 C5 #5 C50 37 2 2 3 0 1.542 0.009 0.000 12.000 0.000
C41 C42 #15 C43 #16 C44 37 37 37 37 0 0.315 0.000 0.000 7.000 0.000
C41 C42 #15 C43 #16 H43 37 37 37 5 0 -179.975 0.000 0.000 7.000 0.000
C41 C46 #19 C45 #18 C44 37 37 37 37 0 -0.541 0.001 0.000 7.000 0.000
C41 C46 #19 C45 #18 H45 37 37 37 5 0 179.440 0.001 0.000 7.000 0.000
C42 C41 #14 C46 #19 C45 37 37 37 37 0 1.120 0.003 0.000 7.000 0.000
C42 C41 #14 C46 #19 H46 37 37 37 5 0 -179.057 0.002 0.000 7.000 0.000
C42 C43 #16 C44 #17 C45 37 37 37 37 0 0.287 0.000 0.000 7.000 0.000
C42 C43 #16 C44 #17 H44 37 37 37 5 0 -179.971 0.000 0.000 7.000 0.000
C43 C42 #15 C41 #14 C46 37 37 37 37 0 -1.008 0.002 0.000 7.000 0.000
C43 C44 #17 C45 #18 C46 37 37 37 37 0 -0.175 0.000 0.000 7.000 0.000
C43 C44 #17 C45 #18 H45 37 37 37 5 0 179.844 0.000 0.000 7.000 0.000
C44 C43 #16 C42 #15 H42 37 37 37 5 0 -179.276 0.001 0.000 7.000 0.000
C44 C45 #18 C46 #19 H46 37 37 37 5 0 179.632 0.000 0.000 7.000 0.000
C45 C44 #17 C43 #16 H43 37 37 37 5 0 -179.423 0.001 0.000 7.000 0.000
C46 C41 #14 C42 #15 H42 37 37 37 5 0 178.574 0.004 0.000 7.000 0.000
C46 C45 #18 C44 #17 H44 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000
O51 C50 #20 O52 #22 H52 7 3 6 24 0 0.994 1.606 1.662 6.152 -0.058
H23 C23 #9 C22 #8 H22 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000
H23 C23 #9 C24 #10 H24 5 37 37 5 0 -0.043 0.000 0.000 7.000 0.000
H25 C25 #11 C24 #10 H24 5 37 37 5 0 0.220 0.000 0.000 7.000 0.000
H25 C25 #11 C26 #12 H26 5 37 37 5 0 0.777 0.001 0.000 7.000 0.000
H42 C42 #15 C43 #16 H43 5 37 37 5 0 0.435 0.000 0.000 7.000 0.000
H46 C46 #19 C45 #18 H45 5 37 37 5 0 -0.387 0.000 0.000 7.000 0.000
H44 C44 #17 C43 #16 H43 5 37 37 5 0 0.319 0.000 0.000 7.000 0.000
H44 C44 #17 C45 #18 H45 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 9.3448
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.153 34.791 72.211 -37.420 -18.503 8.865
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C20 #6 C4 #4 3.657 0.037 0.367 -0.330 0.168 4.193 0.068
C20 #6 C5 #5 3.525 0.144 0.563 -0.419 -1.132 4.193 0.068
C21 #7 O1 #1 3.030 0.681 1.364 -0.683 -0.352 3.936 0.063
C21 #7 C3 #3 3.872 -0.057 0.136 -0.193 0.976 4.095 0.067
C21 #7 C4 #4 4.847 -0.042 0.010 -0.052 -0.027 4.193 0.068
C21 #7 C5 #5 4.378 -0.063 0.039 -0.102 0.194 4.193 0.068
C22 #8 O1 #1 4.284 -0.051 0.021 -0.072 1.763 3.936 0.063
C22 #8 C2 #2 3.659 0.036 0.365 -0.329 -0.918 4.193 0.068
C23 #9 C20 #6 3.761 -0.013 0.263 -0.275 1.749 4.193 0.068
C24 #10 C20 #6 4.278 -0.067 0.052 -0.119 2.053 4.193 0.068
C24 #10 C21 #7 2.810 3.756 5.545 -1.789 -0.371 4.193 0.068
C25 #11 O1 #1 4.361 -0.047 0.017 -0.064 1.732 3.936 0.063
C25 #11 C2 #2 4.475 -0.059 0.029 -0.089 -1.003 4.193 0.068
C25 #11 C20 #6 3.793 -0.024 0.237 -0.261 1.734 4.193 0.068
C25 #11 C22 #8 2.785 4.094 5.987 -1.893 1.977 4.193 0.068
C26 #12 O1 #1 3.099 0.484 1.075 -0.591 2.426 3.936 0.063
C26 #12 C2 #2 3.107 1.234 2.177 -0.944 -1.078 4.193 0.068
C26 #12 C3 #3 4.554 -0.050 0.017 -0.067 -5.855 4.095 0.067
C26 #12 C5 #5 4.473 -0.059 0.029 -0.089 -1.003 4.193 0.068
C26 #12 C23 #9 2.787 4.061 5.944 -1.883 1.975 4.193 0.068
O30 #13 O1 #1 3.486 -0.076 0.088 -0.164 6.158 3.526 0.076
O30 #13 C5 #5 3.417 0.032 0.327 -0.295 -3.730 3.916 0.061
O30 #13 C20 #6 2.959 0.860 1.608 -0.748 8.418 3.916 0.061
O30 #13 C21 #7 4.427 -0.042 0.012 -0.054 -1.201 3.916 0.061
C41 #14 O1 #1 3.755 -0.057 0.114 -0.170 -0.285 3.936 0.063
C41 #14 C2 #2 3.776 -0.018 0.250 -0.268 0.168 4.193 0.068
C41 #14 O30 #13 3.056 0.541 1.149 -0.608 -1.298 3.916 0.061
C42 #15 C2 #2 4.494 -0.058 0.028 -0.086 -0.999 4.193 0.068
C42 #15 C3 #3 3.163 0.694 1.408 -0.714 -6.293 4.095 0.067
C42 #15 C5 #5 3.665 0.032 0.358 -0.326 -0.916 4.193 0.068
C42 #15 O30 #13 3.187 0.264 0.728 -0.464 8.770 3.916 0.061
C43 #16 C3 #3 4.505 -0.052 0.019 -0.072 -5.918 4.095 0.067
C43 #16 C4 #4 3.769 -0.015 0.256 -0.272 0.137 4.193 0.068
C43 #16 O30 #13 4.394 -0.044 0.014 -0.057 6.389 3.916 0.061
C44 #17 C4 #4 4.274 -0.067 0.053 -0.120 0.161 4.193 0.068
C44 #17 C41 #14 2.812 3.732 5.514 -1.782 -0.371 4.193 0.068
C45 #18 C4 #4 3.779 -0.019 0.248 -0.267 0.137 4.193 0.068
C45 #18 C5 #5 4.600 -0.054 0.020 -0.074 -0.976 4.193 0.068
C45 #18 C42 #15 2.785 4.098 5.992 -1.894 1.977 4.193 0.068
C46 #19 C2 #2 4.772 -0.045 0.013 -0.058 -0.941 4.193 0.068
C46 #19 C3 #3 3.736 -0.033 0.211 -0.243 -5.340 4.095 0.067
C46 #19 C5 #5 3.247 0.677 1.389 -0.712 -1.032 4.193 0.068
C46 #19 O30 #13 4.206 -0.052 0.024 -0.076 6.670 3.916 0.061
C46 #19 C43 #16 2.787 4.075 5.962 -1.887 1.976 4.193 0.068
C50 #20 C2 #2 3.607 0.016 0.322 -0.306 4.377 4.095 0.067
C50 #20 C3 #3 3.686 -0.045 0.180 -0.225 25.457 3.984 0.068
C50 #20 C41 #14 3.197 0.591 1.258 -0.667 1.537 4.095 0.067
C50 #20 C42 #15 4.338 -0.060 0.032 -0.092 -8.009 4.095 0.067
C50 #20 C45 #18 4.639 -0.046 0.013 -0.059 -7.495 4.095 0.067
C50 #20 C46 #19 3.417 0.171 0.605 -0.434 -10.136 4.095 0.067
O51 #21 O1 #1 3.626 -0.074 0.053 -0.127 5.924 3.526 0.076
O51 #21 C4 #4 3.021 0.641 1.294 -0.654 0.647 3.916 0.061
O51 #21 C41 #14 3.137 0.354 0.868 -0.514 -1.687 3.916 0.061
O51 #21 C42 #15 4.186 -0.053 0.026 -0.079 6.703 3.916 0.061
O51 #21 C45 #18 4.000 -0.060 0.046 -0.106 7.011 3.916 0.061
O51 #21 C46 #19 3.027 0.624 1.271 -0.646 9.228 3.916 0.061
O52 #22 O1 #1 2.640 1.364 2.416 -1.052 9.231 3.558 0.076
O52 #22 C2 #2 3.990 -0.062 0.053 -0.115 -4.868 3.936 0.063
O52 #22 C4 #4 3.618 -0.037 0.180 -0.217 0.618 3.936 0.063
O52 #22 C41 #14 4.500 -0.041 0.011 -0.052 -1.347 3.936 0.063
H52 #23 C5 #5 3.149 -0.021 0.083 -0.104 3.546 3.403 0.031
H52 #23 O51 #21 2.207 -0.006 0.067 -0.074 -31.444 2.443 0.019
H23 #24 C21 #7 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H23 #24 C25 #11 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H23 #24 C26 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H25 #25 C21 #7 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025
H25 #25 C22 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H25 #25 C23 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H42 #26 C3 #3 2.963 0.115 0.321 -0.206 8.948 3.633 0.027
H42 #26 C4 #4 2.709 0.694 1.126 -0.432 -0.190 3.793 0.025
H42 #26 C5 #5 3.854 -0.024 0.020 -0.044 1.162 3.793 0.025
H42 #26 O30 #13 2.813 0.042 0.239 -0.196 -9.917 3.280 0.036
H42 #26 C44 #17 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H42 #26 C45 #18 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H42 #26 C46 #19 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H26 #27 O1 #1 2.630 0.253 0.576 -0.323 -2.851 3.325 0.035
H26 #27 C2 #2 2.927 0.258 0.522 -0.264 1.524 3.793 0.025
H26 #27 C5 #5 3.878 -0.024 0.018 -0.042 1.155 3.793 0.025
H26 #27 C20 #6 2.768 0.540 0.917 -0.377 -2.365 3.793 0.025
H26 #27 C22 #8 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H26 #27 C23 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H26 #27 C24 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H26 #27 H25 #25 2.458 0.067 0.214 -0.148 2.234 2.970 0.022
H20 #28 O1 #1 3.380 -0.035 0.029 -0.063 -1.671 3.325 0.035
H20 #28 C3 #3 2.702 0.478 0.851 -0.373 7.347 3.633 0.027
H20 #28 C22 #8 2.703 0.713 1.152 -0.439 -2.036 3.793 0.025
H20 #28 C26 #12 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025
H20 #28 O30 #13 2.693 0.132 0.393 -0.261 -10.351 3.280 0.036
H22 #29 C2 #2 3.897 -0.024 0.017 -0.041 1.150 3.793 0.025
H22 #29 C20 #6 2.681 0.782 1.244 -0.462 -2.441 3.793 0.025
H22 #29 C24 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H22 #29 C25 #11 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H22 #29 C26 #12 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025
H22 #29 H23 #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022
H22 #29 H20 #28 2.532 0.031 0.152 -0.122 2.894 2.970 0.022
H46 #30 C4 #4 2.739 0.611 1.014 -0.403 -0.188 3.793 0.025
H46 #30 C5 #5 3.112 0.091 0.268 -0.178 1.435 3.793 0.025
H46 #30 C42 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H46 #30 C43 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H46 #30 C44 #17 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H46 #30 C50 #20 3.072 0.050 0.214 -0.163 11.258 3.633 0.027
H46 #30 O51 #21 2.749 0.083 0.311 -0.228 -10.144 3.280 0.036
H44 #31 C41 #14 3.899 -0.024 0.017 -0.041 0.358 3.793 0.025
H44 #31 C42 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H44 #31 C46 #19 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 C21 #7 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025
H24 #32 C22 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 C26 #12 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H24 #32 H23 #24 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
H24 #32 H25 #25 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H45 #33 C41 #14 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025
H45 #33 C42 #15 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025
H45 #33 C43 #16 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025
H45 #33 H46 #30 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H45 #33 H44 #31 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H43 #34 C41 #14 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H43 #34 C45 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H43 #34 C46 #19 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025
H43 #34 H42 #26 2.460 0.065 0.212 -0.147 2.232 2.970 0.022
H43 #34 H44 #31 2.481 0.053 0.192 -0.139 2.214 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO 981051411
New Structure Name/Conformational Index: DIWCOB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CGD+ N1 #2 NGD+ N2 #3 NR N3 #4 NGD+
N4 #5 NR N5 #6 NGD+ N6 #7 NR H2 #8 HGD+
H3 #9 HNR H4 #10 HNR H5 #11 HGD+ H6 #12 HNR
H7 #13 HNR H8 #14 HGD+ H9 #15 HNR H10 #16 HNR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 57 N1 #2 56 N2 #3 8 N3 #4 56
N4 #5 8 N5 #6 56 N6 #7 8 H2 #8 36
H3 #9 23 H4 #10 23 H5 #11 36 H6 #12 23
H7 #13 23 H8 #14 36 H9 #15 23 H10 #16 23
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.333 N2 #3 0.000 N3 #4 0.333
N4 #5 0.000 N5 #6 0.333 N6 #7 0.000 H2 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000
H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 1.200 N1 #2 -0.702 N2 #3 -0.535 N3 #4 -0.702
N4 #5 -0.535 N5 #6 -0.702 N6 #7 -0.535 H2 #8 0.450
H3 #9 0.360 H4 #10 0.360 H5 #11 0.450 H6 #12 0.360
H7 #13 0.360 H8 #14 0.450 H9 #15 0.360 H10 #16 0.360
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 179.17218
Bond Stretching 0.78222
Angle Bending 13.02431
Out-of-Plane Bending 0.70817
Stretch-Bend 1.57639
Bond Torsion
Rotatable Bonds 17.60643
Ring Bonds 0.00000
Total Torsion 17.60643
Nonbonded
vdW Repulsion 13.70327
vdW Attraction -7.95209
Net vdW 5.75117
Electrostatic 139.72349
RMS gradient = 3.17E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 57 56 0 1.377 1.383 -0.006 0.009 4.137
C1 #1 N3 #4 57 56 0 1.377 1.383 -0.006 0.010 4.137
C1 #1 N5 #6 57 56 0 1.377 1.383 -0.006 0.009 4.137
N1 #2 N2 #3 56 8 0 1.399 1.373 0.026 0.191 3.995
N1 #2 H2 #8 56 36 0 1.020 1.017 0.003 0.003 6.490
N2 #3 H3 #9 8 23 0 1.027 1.019 0.008 0.026 6.490
N2 #3 H4 #10 8 23 0 1.027 1.019 0.008 0.030 6.490
N3 #4 N4 #5 56 8 0 1.400 1.373 0.027 0.192 3.995
N3 #4 H5 #11 56 36 0 1.020 1.017 0.003 0.003 6.490
N4 #5 H6 #12 8 23 0 1.027 1.019 0.008 0.030 6.490
N4 #5 H7 #13 8 23 0 1.027 1.019 0.008 0.026 6.490
N5 #6 N6 #7 56 8 0 1.400 1.373 0.027 0.192 3.995
N5 #6 H8 #14 56 36 0 1.019 1.017 0.002 0.003 6.490
N6 #7 H9 #15 8 23 0 1.027 1.019 0.008 0.030 6.490
N6 #7 H10 #16 8 23 0 1.027 1.019 0.008 0.027 6.490
TOTAL BOND STRAIN ENERGY = 0.7822
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 N3 56 57 56 0 119.996 120.010 -0.014 0.000 1.342
N1 C1 #1 N5 56 57 56 0 119.997 120.010 -0.013 0.000 1.342
N3 C1 #1 N5 56 57 56 0 120.000 120.010 -0.010 0.000 1.342
C1 N1 #2 N2 57 56 8 0 120.076 110.357 9.719 2.486 1.288
C1 N1 #2 H2 57 56 36 0 119.109 120.649 -1.540 0.034 0.646
N2 N1 #2 H2 8 56 36 0 119.020 111.009 8.011 1.043 0.785
N1 N2 #3 H3 56 8 23 0 109.696 105.092 4.604 0.394 0.876
N1 N2 #3 H4 56 8 23 0 109.577 105.092 4.485 0.374 0.876
H3 N2 #3 H4 23 8 23 0 106.948 105.998 0.950 0.012 0.595
C1 N3 #4 N4 57 56 8 0 120.078 110.357 9.721 2.487 1.288
C1 N3 #4 H5 57 56 36 0 119.119 120.649 -1.530 0.033 0.646
N4 N3 #4 H5 8 56 36 0 119.010 111.009 8.001 1.040 0.785
N3 N4 #5 H6 56 8 23 0 109.577 105.092 4.485 0.374 0.876
N3 N4 #5 H7 56 8 23 0 109.694 105.092 4.602 0.394 0.876
H6 N4 #5 H7 23 8 23 0 106.949 105.998 0.951 0.012 0.595
C1 N5 #6 N6 57 56 8 0 120.079 110.357 9.722 2.487 1.288
C1 N5 #6 H8 57 56 36 0 119.114 120.649 -1.535 0.034 0.646
N6 N5 #6 H8 8 56 36 0 119.012 111.009 8.003 1.041 0.785
N5 N6 #7 H9 56 8 23 0 109.579 105.092 4.487 0.374 0.876
N5 N6 #7 H10 56 8 23 0 109.693 105.092 4.601 0.393 0.876
H9 N6 #7 H10 23 8 23 0 106.943 105.998 0.945 0.012 0.595
TOTAL ANGLE STRAIN ENERGY = 13.0243
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 N3 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431
N3 C1 #1 N1 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431
N1 C1 #1 N5 56 57 56 0 119.997 -0.013 -0.006 0.000 0.431
N5 C1 #1 N1 56 57 56 0 119.997 -0.013 -0.006 0.000 0.431
N3 C1 #1 N5 56 57 56 0 120.000 -0.010 -0.006 0.000 0.431
N5 C1 #1 N3 56 57 56 0 120.000 -0.010 -0.006 0.000 0.431
C1 N1 #2 N2 57 56 8 0 120.076 9.719 -0.006 -0.040 0.300
N2 N1 #2 C1 8 56 57 0 120.076 9.719 0.026 0.194 0.300
C1 N1 #2 H2 57 56 36 0 119.109 -1.540 -0.006 0.001 0.068
H2 N1 #2 C1 36 56 57 0 119.109 -1.540 0.003 -0.001 0.108
N2 N1 #2 H2 8 56 36 0 119.020 8.011 0.026 0.160 0.300
H2 N1 #2 N2 36 56 8 0 119.020 8.011 0.003 0.005 0.100
N1 N2 #3 H3 56 8 23 0 109.696 4.604 0.026 0.092 0.300
H3 N2 #3 N1 23 8 56 0 109.696 4.604 0.008 0.009 0.100
N1 N2 #3 H4 56 8 23 0 109.577 4.485 0.026 0.090 0.300
H4 N2 #3 N1 23 8 56 0 109.577 4.485 0.008 0.009 0.100
H3 N2 #3 H4 23 8 23 0 106.948 0.950 0.008 0.003 0.190
H4 N2 #3 H3 23 8 23 0 106.948 0.950 0.008 0.004 0.190
C1 N3 #4 N4 57 56 8 0 120.078 9.721 -0.006 -0.042 0.300
N4 N3 #4 C1 8 56 57 0 120.078 9.721 0.027 0.195 0.300
C1 N3 #4 H5 57 56 36 0 119.119 -1.530 -0.006 0.001 0.068
H5 N3 #4 C1 36 56 57 0 119.119 -1.530 0.003 -0.001 0.108
N4 N3 #4 H5 8 56 36 0 119.010 8.001 0.027 0.160 0.300
H5 N3 #4 N4 36 56 8 0 119.010 8.001 0.003 0.005 0.100
N3 N4 #5 H6 56 8 23 0 109.577 4.485 0.027 0.090 0.300
H6 N4 #5 N3 23 8 56 0 109.577 4.485 0.008 0.009 0.100
N3 N4 #5 H7 56 8 23 0 109.694 4.602 0.027 0.092 0.300
H7 N4 #5 N3 23 8 56 0 109.694 4.602 0.008 0.009 0.100
H6 N4 #5 H7 23 8 23 0 106.949 0.951 0.008 0.004 0.190
H7 N4 #5 H6 23 8 23 0 106.949 0.951 0.008 0.003 0.190
C1 N5 #6 N6 57 56 8 0 120.079 9.722 -0.006 -0.041 0.300
N6 N5 #6 C1 8 56 57 0 120.079 9.722 0.027 0.194 0.300
C1 N5 #6 H8 57 56 36 0 119.114 -1.535 -0.006 0.001 0.068
H8 N5 #6 C1 36 56 57 0 119.114 -1.535 0.002 -0.001 0.108
N6 N5 #6 H8 8 56 36 0 119.012 8.003 0.027 0.160 0.300
H8 N5 #6 N6 36 56 8 0 119.012 8.003 0.002 0.005 0.100
N5 N6 #7 H9 56 8 23 0 109.579 4.487 0.027 0.090 0.300
H9 N6 #7 N5 23 8 56 0 109.579 4.487 0.008 0.009 0.100
N5 N6 #7 H10 56 8 23 0 109.693 4.601 0.027 0.092 0.300
H10 N6 #7 N5 23 8 56 0 109.693 4.601 0.008 0.009 0.100
H9 N6 #7 H10 23 8 23 0 106.943 0.945 0.008 0.004 0.190
H10 N6 #7 H9 23 8 23 0 106.943 0.945 0.008 0.003 0.190
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5764
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 N3 N5 #6 56 57 56 56 -0.856 0.003 0.158
N1 C1 N5 N3 #4 56 57 56 56 0.856 0.003 0.158
N3 C1 N5 N1 #2 56 57 56 56 -0.856 0.003 0.158
C1 N1 N2 H2 #8 57 56 8 36 13.415 0.079 0.020
C1 N1 H2 N2 #3 57 56 36 8 -13.285 0.077 0.020
N2 N1 H2 C1 #1 8 56 36 57 13.273 0.077 0.020
N1 N2 H3 H4 #10 56 8 23 23 -56.989 0.000 0.000
N1 N2 H4 H3 #9 56 8 23 23 56.924 0.000 0.000
H3 N2 H4 N1 #2 23 8 23 56 -55.624 0.000 0.000
C1 N3 N4 H5 #11 57 56 8 36 13.410 0.079 0.020
C1 N3 H5 N4 #5 57 56 36 8 -13.281 0.077 0.020
N4 N3 H5 C1 #1 8 56 36 57 13.266 0.077 0.020
N3 N4 H6 H7 #13 56 8 23 23 56.926 0.000 0.000
N3 N4 H7 H6 #12 56 8 23 23 -56.990 0.000 0.000
H6 N4 H7 N3 #4 23 8 23 56 55.627 0.000 0.000
C1 N5 N6 H8 #14 57 56 8 36 13.420 0.079 0.020
C1 N5 H8 N6 #7 57 56 36 8 -13.290 0.077 0.020
N6 N5 H8 C1 #1 8 56 36 57 13.277 0.077 0.020
N5 N6 H9 H10 #16 56 8 23 23 56.931 0.000 0.000
N5 N6 H10 H9 #15 56 8 23 23 -56.994 0.000 0.000
H9 N6 H10 N5 #6 23 8 23 56 55.628 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7082
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #2 N2 #3 H3 57 56 8 23 0 61.629 2.787 0.000 3.600 0.000
C1 N1 #2 N2 #3 H4 57 56 8 23 0 178.754 0.002 0.000 3.600 0.000
C1 N3 #4 N4 #5 H6 57 56 8 23 0 178.755 0.002 0.000 3.600 0.000
C1 N3 #4 N4 #5 H7 57 56 8 23 0 61.632 2.787 0.000 3.600 0.000
C1 N5 #6 N6 #7 H9 57 56 8 23 0 178.755 0.002 0.000 3.600 0.000
C1 N5 #6 N6 #7 H10 57 56 8 23 0 61.638 2.788 0.000 3.600 0.000
N1 C1 #1 N3 #4 N4 56 57 56 8 0 -179.040 0.002 0.000 6.000 0.000
N1 C1 #1 N3 #4 H5 56 57 56 36 0 16.355 0.460 0.000 4.688 0.107
N1 C1 #1 N5 #6 N6 56 57 56 8 0 1.944 0.007 0.000 6.000 0.000
N1 C1 #1 N5 #6 H8 56 57 56 36 0 -162.650 0.438 0.000 4.688 0.107
N2 N1 #2 C1 #1 N3 8 56 57 56 0 1.951 0.007 0.000 6.000 0.000
N2 N1 #2 C1 #1 N5 8 56 57 56 0 -179.037 0.002 0.000 6.000 0.000
N3 C1 #1 N1 #2 H2 56 57 56 36 0 -162.649 0.438 0.000 4.688 0.107
N3 C1 #1 N5 #6 N6 56 57 56 8 0 -179.044 0.002 0.000 6.000 0.000
N3 C1 #1 N5 #6 H8 56 57 56 36 0 16.362 0.461 0.000 4.688 0.107
N4 N3 #4 C1 #1 N5 8 56 57 56 0 1.949 0.007 0.000 6.000 0.000
N5 C1 #1 N1 #2 H2 56 57 56 36 0 16.362 0.461 0.000 4.688 0.107
N5 C1 #1 N3 #4 H5 56 57 56 36 0 -162.657 0.437 0.000 4.688 0.107
H2 N1 #2 N2 #3 H3 36 56 8 23 0 -133.756 1.878 0.000 3.600 0.000
H2 N1 #2 N2 #3 H4 36 56 8 23 0 -16.632 0.295 0.000 3.600 0.000
H5 N3 #4 N4 #5 H6 36 56 8 23 0 -16.623 0.295 0.000 3.600 0.000
H5 N3 #4 N4 #5 H7 36 56 8 23 0 -133.746 1.879 0.000 3.600 0.000
H8 N5 #6 N6 #7 H9 36 56 8 23 0 -16.635 0.295 0.000 3.600 0.000
H8 N5 #6 N6 #7 H10 36 56 8 23 0 -133.752 1.878 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 17.6064
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
163.081 5.751 13.703 -7.952 139.723 17.606
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 N2 #3 2.768 1.946 3.162 -1.215 33.180 3.872 0.069
N4 #5 N1 #2 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069
N4 #5 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
N5 #6 N2 #3 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069
N5 #6 N4 #5 2.768 1.946 3.161 -1.215 33.179 3.872 0.069
N6 #7 N1 #2 2.768 1.946 3.161 -1.215 33.179 3.872 0.069
N6 #7 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
N6 #7 N3 #4 3.666 -0.060 0.139 -0.198 25.162 3.872 0.069
N6 #7 N4 #5 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072
H2 #8 N3 #4 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036
H2 #8 N5 #6 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036
H2 #8 N6 #7 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H3 #9 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H3 #9 N3 #4 2.750 0.017 0.190 -0.173 -29.956 3.146 0.036
H4 #10 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H4 #10 H2 #8 2.256 0.020 0.132 -0.113 17.500 2.614 0.022
H5 #11 N1 #2 2.597 0.118 0.369 -0.251 -29.714 3.146 0.036
H5 #11 N2 #3 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H5 #11 N5 #6 3.288 -0.034 0.020 -0.054 -23.560 3.146 0.036
H5 #11 H3 #9 2.381 -0.010 0.069 -0.079 22.131 2.614 0.022
H6 #12 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H6 #12 H5 #11 2.255 0.020 0.132 -0.113 17.500 2.614 0.022
H7 #13 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033
H7 #13 N5 #6 2.750 0.017 0.190 -0.173 -29.955 3.146 0.036
H8 #14 N1 #2 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036
H8 #14 N3 #4 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036
H8 #14 N4 #5 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017
H8 #14 H7 #13 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
H9 #15 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033
H9 #15 H8 #14 2.255 0.020 0.132 -0.113 17.500 2.614 0.022
H10 #16 C1 #1 2.682 0.111 0.345 -0.234 39.381 3.252 0.033
H10 #16 N1 #2 2.750 0.017 0.190 -0.173 -29.954 3.146 0.036
H10 #16 H2 #8 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-6-,N-6--DIMETHYL-ADENINIUM PICRATE 981051411
New Structure Name/Conformational Index: DIXJEZ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 10
SUBRING 2 has 6 PI electrons
SUBRING 1 IS AROMATIC
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 C5A
C5 #5 C5B C6 #6 CB N6 #7 NC=N N7 #8 N5B
C8 #9 C5A N9 #10 NPYL C10 #11 CR C11 #12 CR
H2 #13 HC H3 #14 HPD+ H8 #15 HC H9 #16 HPYL
H101 #17 HC H102 #18 HC H103 #19 HC H111 #20 HC
H112 #21 HC H113 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 63
C5 #5 64 C6 #6 37 N6 #7 40 N7 #8 66
C8 #9 63 N9 #10 39 C10 #11 1 C11 #12 1
H2 #13 5 H3 #14 36 H8 #15 5 H9 #16 23
H101 #17 5 H102 #18 5 H103 #19 5 H111 #20 5
H112 #21 5 H113 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.000
C8 #9 0.000 N9 #10 0.000 C10 #11 0.000 C11 #12 0.000
H2 #13 0.000 H3 #14 0.000 H8 #15 0.000 H9 #16 0.000
H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000
H112 #21 0.000 H113 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.126 C4 #4 0.156
C5 #5 0.227 C6 #6 0.410 N6 #7 -0.838 N7 #8 -0.565
C8 #9 0.037 N9 #10 0.033 C10 #11 0.369 C11 #12 0.369
H2 #13 0.150 H3 #14 0.457 H8 #15 0.150 H9 #16 0.270
H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000
H112 #21 0.000 H113 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 25.43317
Bond Stretching 1.92955
Angle Bending 8.27405
Out-of-Plane Bending -0.26727
Stretch-Bend -0.21011
Bond Torsion
Rotatable Bonds 1.93396
Ring Bonds 0.04735
Total Torsion 1.98131
Nonbonded
vdW Repulsion 39.82666
vdW Attraction -19.88375
Net vdW 19.94291
Electrostatic -6.21728
RMS gradient = 3.92E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 38 37 0 1.345 1.333 0.012 0.056 5.737
N1 #1 C6 #6 38 37 0 1.376 1.333 0.043 0.692 5.737
C2 #2 N3 #3 37 58 0 1.329 1.326 0.003 0.006 7.432
C2 #2 H2 #13 37 5 0 1.086 1.084 0.002 0.002 5.306
N3 #3 C4 #4 58 63 0 1.351 1.346 0.005 0.012 6.794
N3 #3 H3 #14 58 36 0 1.016 1.019 -0.003 0.006 6.610
C4 #4 C5 #5 63 64 0 1.386 1.377 0.009 0.037 7.118
C4 #4 N9 #10 63 39 0 1.368 1.364 0.004 0.006 6.301
C5 #5 C6 #6 64 37 0 1.426 1.379 0.047 0.898 6.161
C5 #5 N7 #8 64 66 0 1.380 1.369 0.011 0.037 4.456
C6 #6 N6 #7 37 40 0 1.392 1.398 -0.006 0.018 6.168
N6 #7 C10 #11 40 1 0 1.459 1.446 0.013 0.059 4.922
N6 #7 C11 #12 40 1 0 1.460 1.446 0.014 0.066 4.922
N7 #8 C8 #9 66 63 0 1.314 1.313 0.001 0.000 8.326
C8 #9 N9 #10 63 39 0 1.369 1.364 0.005 0.012 6.301
C8 #9 H8 #15 63 5 0 1.085 1.080 0.005 0.009 5.531
N9 #10 H9 #16 39 23 0 1.012 1.012 0.000 0.000 7.112
C10 #11 H101 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C10 #11 H102 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C10 #11 H103 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #12 H111 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #12 H112 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C11 #12 H113 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
TOTAL BOND STRAIN ENERGY = 1.9296
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 120.772 115.406 5.366 0.659 1.085
N1 C2 #2 N3 38 37 58 0 125.426 128.362 -2.936 0.189 0.979
N1 C2 #2 H2 38 37 5 0 117.164 115.588 1.576 0.037 0.693
N3 C2 #2 H2 58 37 5 0 117.410 113.316 4.094 0.249 0.699
C2 N3 #3 C4 37 58 63 0 115.394 116.989 -1.595 0.061 1.087
C2 N3 #3 H3 37 58 36 0 121.199 118.713 2.486 0.087 0.650
C4 N3 #3 H3 63 58 36 0 123.407 118.000 5.407 0.401 0.650
N3 C4 #4 C5 58 63 64 0 123.877 122.522 1.355 0.038 0.965
N3 C4 #4 N9 58 63 39 0 129.588 123.231 6.357 0.882 1.042
C5 C4 #4 N9 64 63 39 0 106.535 107.255 -0.720 0.009 0.813
C4 C5 #5 C6 63 64 37 0 118.442 117.966 0.476 0.004 0.906
C4 C5 #5 N7 63 64 66 0 108.750 111.621 -2.871 0.191 1.038
C6 C5 #5 N7 37 64 66 0 132.809 130.337 2.472 0.111 0.845
N1 C6 #6 C5 38 37 64 0 116.085 116.605 -0.520 0.006 1.070
N1 C6 #6 N6 38 37 40 0 118.453 123.755 -5.302 0.654 1.024
C5 C6 #6 N6 64 37 40 0 125.437 123.541 1.896 0.072 0.931
C6 N6 #7 C10 37 40 1 0 116.456 107.349 9.107 1.422 0.835
C6 N6 #7 C11 37 40 1 0 118.495 107.349 11.146 2.097 0.835
C10 N6 #7 C11 1 40 1 0 116.561 113.703 2.858 0.187 1.064
C5 N7 #8 C8 64 66 63 0 106.398 103.779 2.619 0.178 1.206
N7 C8 #9 N9 66 63 39 0 111.538 110.865 0.673 0.010 1.012
N7 C8 #9 H8 66 63 5 0 125.714 125.134 0.580 0.005 0.643
N9 C8 #9 H8 39 63 5 0 122.749 121.127 1.622 0.035 0.617
C4 N9 #10 C8 63 39 63 0 106.779 109.599 -2.820 0.205 1.152
C4 N9 #10 H9 63 39 23 0 128.553 127.770 0.783 0.007 0.551
C8 N9 #10 H9 63 39 23 0 124.668 127.770 -3.102 0.119 0.551
N6 C10 #11 H101 40 1 5 0 110.921 109.870 1.051 0.017 0.719
N6 C10 #11 H102 40 1 5 0 110.767 109.870 0.897 0.013 0.719
N6 C10 #11 H103 40 1 5 0 111.577 109.870 1.707 0.045 0.719
H101 C10 #11 H102 5 1 5 0 107.911 108.836 -0.925 0.010 0.516
H101 C10 #11 H103 5 1 5 0 109.171 108.836 0.335 0.001 0.516
H102 C10 #11 H103 5 1 5 0 106.322 108.836 -2.514 0.073 0.516
N6 C11 #12 H111 40 1 5 0 111.308 109.870 1.438 0.032 0.719
N6 C11 #12 H112 40 1 5 0 111.147 109.870 1.277 0.025 0.719
N6 C11 #12 H113 40 1 5 0 110.773 109.870 0.903 0.013 0.719
H111 C11 #12 H112 5 1 5 0 109.914 108.836 1.078 0.013 0.516
H111 C11 #12 H113 5 1 5 0 107.509 108.836 -1.327 0.020 0.516
H112 C11 #12 H113 5 1 5 0 105.993 108.836 -2.843 0.093 0.516
TOTAL ANGLE STRAIN ENERGY = 8.2740
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 37 38 37 0 120.772 5.366 0.012 -0.055 -0.342
C6 N1 #1 C2 37 38 37 0 120.772 5.366 0.043 -0.197 -0.342
N1 C2 #2 N3 38 37 58 0 125.426 -2.936 0.012 -0.026 0.300
N3 C2 #2 N1 58 37 38 0 125.426 -2.936 0.003 -0.007 0.300
N1 C2 #2 H2 38 37 5 0 117.164 1.576 0.012 0.018 0.389
H2 C2 #2 N1 5 37 38 0 117.164 1.576 0.002 0.002 0.267
N3 C2 #2 H2 58 37 5 0 117.410 4.094 0.003 0.010 0.300
H2 C2 #2 N3 5 37 58 0 117.410 4.094 0.002 0.002 0.100
C2 N3 #3 C4 37 58 63 0 115.394 -1.595 0.003 -0.004 0.300
C4 N3 #3 C2 63 58 37 0 115.394 -1.595 0.005 -0.006 0.300
C2 N3 #3 H3 37 58 36 0 121.199 2.486 0.003 0.006 0.300
H3 N3 #3 C2 36 58 37 0 121.199 2.486 -0.003 -0.002 0.100
C4 N3 #3 H3 63 58 36 0 123.407 5.407 0.005 0.020 0.300
H3 N3 #3 C4 36 58 63 0 123.407 5.407 -0.003 -0.005 0.100
N3 C4 #4 C5 58 63 64 0 123.877 1.355 0.005 0.005 0.300
C5 C4 #4 N3 64 63 58 0 123.877 1.355 0.009 0.009 0.300
N3 C4 #4 N9 58 63 39 0 129.588 6.357 0.005 0.023 0.300
N9 C4 #4 N3 39 63 58 0 129.588 6.357 0.004 0.018 0.300
C5 C4 #4 N9 64 63 39 0 106.535 -0.720 0.009 -0.006 0.409
N9 C4 #4 C5 39 63 64 0 106.535 -0.720 0.004 -0.003 0.422
C4 C5 #5 C6 63 64 37 0 118.442 0.476 0.009 0.003 0.299
C6 C5 #5 C4 37 64 63 0 118.442 0.476 0.047 0.003 0.059
C4 C5 #5 N7 63 64 66 0 108.750 -2.871 0.009 -0.011 0.171
N7 C5 #5 C4 66 64 63 0 108.750 -2.871 0.011 -0.006 0.078
C6 C5 #5 N7 37 64 66 0 132.809 2.472 0.047 0.088 0.300
N7 C5 #5 C6 66 64 37 0 132.809 2.472 0.011 0.020 0.300
N1 C6 #6 C5 38 37 64 0 116.085 -0.520 0.043 -0.017 0.300
C5 C6 #6 N1 64 37 38 0 116.085 -0.520 0.047 -0.018 0.300
N1 C6 #6 N6 38 37 40 0 118.453 -5.302 0.043 -0.171 0.300
N6 C6 #6 N1 40 37 38 0 118.453 -5.302 -0.006 0.025 0.300
C5 C6 #6 N6 64 37 40 0 125.437 1.896 0.047 0.067 0.300
N6 C6 #6 C5 40 37 64 0 125.437 1.896 -0.006 -0.009 0.300
C6 N6 #7 C10 37 40 1 0 116.456 9.107 -0.006 -0.086 0.590
C10 N6 #7 C6 1 40 37 0 116.456 9.107 0.013 0.046 0.153
C6 N6 #7 C11 37 40 1 0 118.495 11.146 -0.006 -0.105 0.590
C11 N6 #7 C6 1 40 37 0 118.495 11.146 0.014 0.059 0.153
C10 N6 #7 C11 1 40 1 0 116.561 2.858 0.013 0.028 0.300
C11 N6 #7 C10 1 40 1 0 116.561 2.858 0.014 0.030 0.300
C5 N7 #8 C8 64 66 63 0 106.398 2.619 0.011 -0.012 -0.173
C8 N7 #8 C5 63 66 64 0 106.398 2.619 0.001 0.001 0.213
N7 C8 #9 N9 66 63 39 0 111.538 0.673 0.001 0.001 0.525
N9 C8 #9 N7 39 63 66 0 111.538 0.673 0.005 0.004 0.436
N7 C8 #9 H8 66 63 5 0 125.714 0.580 0.001 0.001 0.464
H8 C8 #9 N7 5 63 66 0 125.714 0.580 0.005 0.001 0.110
N9 C8 #9 H8 39 63 5 0 122.749 1.622 0.005 0.014 0.654
H8 C8 #9 N9 5 63 39 0 122.749 1.622 0.005 0.000 0.009
C4 N9 #10 C8 63 39 63 0 106.779 -2.820 0.004 -0.012 0.469
C8 N9 #10 C4 63 39 63 0 106.779 -2.820 0.005 -0.017 0.469
C4 N9 #10 H9 63 39 23 0 128.553 0.783 0.004 0.003 0.422
H9 N9 #10 C4 23 39 63 0 128.553 0.783 0.000 0.000 -0.131
C8 N9 #10 H9 63 39 23 0 124.668 -3.102 0.005 -0.017 0.422
H9 N9 #10 C8 23 39 63 0 124.668 -3.102 0.000 0.000 -0.131
N6 C10 #11 H101 40 1 5 0 110.921 1.051 0.013 0.012 0.335
H101 C10 #11 N6 5 1 40 0 110.921 1.051 0.003 0.000 0.023
N6 C10 #11 H102 40 1 5 0 110.767 0.897 0.013 0.010 0.335
H102 C10 #11 N6 5 1 40 0 110.767 0.897 0.003 0.000 0.023
N6 C10 #11 H103 40 1 5 0 111.577 1.707 0.013 0.019 0.335
H103 C10 #11 N6 5 1 40 0 111.577 1.707 0.003 0.000 0.023
H101 C10 #11 H102 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115
H102 C10 #11 H101 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115
H101 C10 #11 H103 5 1 5 0 109.171 0.335 0.003 0.000 0.115
H103 C10 #11 H101 5 1 5 0 109.171 0.335 0.003 0.000 0.115
H102 C10 #11 H103 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115
H103 C10 #11 H102 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115
N6 C11 #12 H111 40 1 5 0 111.308 1.438 0.014 0.017 0.335
H111 C11 #12 N6 5 1 40 0 111.308 1.438 0.002 0.000 0.023
N6 C11 #12 H112 40 1 5 0 111.147 1.277 0.014 0.015 0.335
H112 C11 #12 N6 5 1 40 0 111.147 1.277 0.002 0.000 0.023
N6 C11 #12 H113 40 1 5 0 110.773 0.903 0.014 0.010 0.335
H113 C11 #12 N6 5 1 40 0 110.773 0.903 0.003 0.000 0.023
H111 C11 #12 H112 5 1 5 0 109.914 1.078 0.002 0.001 0.115
H112 C11 #12 H111 5 1 5 0 109.914 1.078 0.002 0.001 0.115
H111 C11 #12 H113 5 1 5 0 107.509 -1.327 0.002 -0.001 0.115
H113 C11 #12 H111 5 1 5 0 107.509 -1.327 0.003 -0.001 0.115
H112 C11 #12 H113 5 1 5 0 105.993 -2.843 0.002 -0.001 0.115
H113 C11 #12 H112 5 1 5 0 105.993 -2.843 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2101
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C2 N3 H2 #13 38 37 58 5 -0.075 0.000 0.035
N1 C2 H2 N3 #3 38 37 5 58 0.069 0.000 0.035
N3 C2 H2 N1 #1 58 37 5 38 -0.069 0.000 0.035
C2 N3 C4 H3 #14 37 58 63 36 0.000 0.000 0.025
C2 N3 H3 C4 #4 37 58 36 63 0.000 0.000 0.025
C4 N3 H3 C2 #2 63 58 36 37 0.000 0.000 0.025
N3 C4 C5 N9 #10 58 63 64 39 -0.166 0.000 0.050
N3 C4 N9 C5 #5 58 63 39 64 0.179 0.000 0.050
C5 C4 N9 N3 #3 64 63 39 58 -0.144 0.000 0.050
C4 C5 C6 N7 #8 63 64 37 66 0.083 0.000 0.040
C4 C5 N7 C6 #6 63 64 66 37 -0.077 0.000 0.040
C6 C5 N7 C4 #4 37 64 66 63 0.099 0.000 0.040
N1 C6 C5 N6 #7 38 37 64 40 1.525 0.002 0.035
N1 C6 N6 C5 #5 38 37 40 64 -1.558 0.002 0.035
C5 C6 N6 N1 #1 64 37 40 38 1.681 0.002 0.035
C6 N6 C10 C11 #12 37 40 1 1 28.618 -0.090 -0.005
C6 N6 C11 C10 #11 37 40 1 1 -29.204 -0.093 -0.005
C10 N6 C11 C6 #6 1 40 1 37 28.647 -0.090 -0.005
N7 C8 N9 H8 #15 66 63 39 5 0.000 0.000 0.068
N7 C8 H8 N9 #10 66 63 5 39 0.000 0.000 0.068
N9 C8 H8 N7 #8 39 63 5 66 0.000 0.000 0.068
C4 N9 C8 H9 #16 63 39 63 23 0.000 0.000 -0.014
C4 N9 H9 C8 #9 63 39 23 63 0.061 0.000 -0.014
C8 N9 H9 C4 #4 63 39 23 63 -0.058 0.000 -0.014
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2673
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 38 37 58 63 0 -0.153 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 H3 38 37 58 36 0 179.810 0.000 0.000 6.000 0.000
N1 C6 #6 C5 #5 C4 38 37 64 63 0 -0.625 0.001 0.000 7.000 0.000
N1 C6 #6 C5 #5 N7 38 37 64 66 0 179.261 0.001 0.000 7.000 0.000
N1 C6 #6 N6 #7 C10 38 37 40 1 0 -19.467 0.444 0.000 4.000 0.000
N1 C6 #6 N6 #7 C11 38 37 40 1 0 -166.443 0.220 0.000 4.000 0.000
C2 N1 #1 C6 #6 C5 37 38 37 64 0 0.785 0.001 0.000 7.000 0.000
C2 N1 #1 C6 #6 N6 37 38 37 40 0 -177.480 0.014 0.000 7.000 0.000
C2 N3 #3 C4 #4 C5 37 58 63 64 0 0.307 0.000 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 37 58 63 39 0 -179.908 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 C6 58 37 38 37 0 -0.417 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 C6 58 63 64 37 0 0.089 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 58 63 64 66 0 -179.824 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #10 C8 58 63 39 63 0 179.960 0.000 0.000 4.000 0.000
N3 C4 #4 N9 #10 H9 58 63 39 23 0 -0.103 0.000 0.000 4.000 0.000
C4 N3 #3 C2 #2 H2 63 58 37 5 0 179.931 0.000 0.000 6.000 0.000
C4 C5 #5 C6 #6 N6 63 64 37 40 0 177.503 0.013 0.000 7.000 0.000
C4 C5 #5 N7 #8 C8 63 64 66 63 0 -0.337 0.000 0.000 7.000 0.000
C4 N9 #10 C8 #9 N7 63 39 63 66 0 0.020 0.000 0.000 4.000 0.000
C4 N9 #10 C8 #9 H8 63 39 63 5 0 179.998 0.000 0.000 4.000 0.000
C5 C4 #4 N3 #3 H3 64 63 58 36 0 -179.655 0.000 0.000 6.000 0.000
C5 C4 #4 N9 #10 C8 64 63 39 63 0 -0.227 0.000 0.000 4.000 0.000
C5 C4 #4 N9 #10 H9 64 63 39 23 0 179.710 0.000 0.000 4.000 0.000
C5 C6 #6 N6 #7 C10 64 37 40 1 0 162.445 0.364 0.000 4.000 0.000
C5 C6 #6 N6 #7 C11 64 37 40 1 0 15.469 0.285 0.000 4.000 0.000
C5 N7 #8 C8 #9 N9 64 66 63 39 0 0.196 0.000 0.000 7.000 0.000
C5 N7 #8 C8 #9 H8 64 66 63 5 0 -179.781 0.000 0.000 7.000 0.000
C6 N1 #1 C2 #2 H2 37 38 37 5 0 179.499 0.001 0.000 7.000 0.000
C6 C5 #5 C4 #4 N9 37 64 63 39 0 -179.738 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #8 C8 37 64 66 63 0 179.768 0.000 0.000 7.000 0.000
C6 N6 #7 C10 #11 H101 37 40 1 5 0 -65.583 0.007 0.000 0.000 0.329
C6 N6 #7 C10 #11 H102 37 40 1 5 0 174.610 0.007 0.000 0.000 0.329
C6 N6 #7 C10 #11 H103 37 40 1 5 0 56.370 0.003 0.000 0.000 0.329
C6 N6 #7 C11 #12 H111 37 40 1 5 0 58.635 0.000 0.000 0.000 0.329
C6 N6 #7 C11 #12 H112 37 40 1 5 0 -64.245 0.004 0.000 0.000 0.329
C6 N6 #7 C11 #12 H113 37 40 1 5 0 178.194 0.001 0.000 0.000 0.329
N6 C6 #6 C5 #5 N7 40 37 64 66 0 -2.610 0.015 0.000 7.000 0.000
N7 C5 #5 C4 #4 N9 66 64 63 39 0 0.350 0.000 0.000 7.000 0.000
N7 C8 #9 N9 #10 H9 66 63 39 23 0 -179.920 0.000 0.000 4.000 0.000
N9 C4 #4 N3 #3 H3 39 63 58 36 0 0.129 0.000 0.000 6.000 0.000
C10 N6 #7 C11 #12 H111 1 40 1 5 0 -88.307 0.114 0.000 0.000 0.250
C10 N6 #7 C11 #12 H112 1 40 1 5 0 148.813 0.133 0.000 0.000 0.250
C10 N6 #7 C11 #12 H113 1 40 1 5 0 31.252 0.117 0.000 0.000 0.250
C11 N6 #7 C10 #11 H101 1 40 1 5 0 82.040 0.074 0.000 0.000 0.250
C11 N6 #7 C10 #11 H102 1 40 1 5 0 -37.766 0.076 0.000 0.000 0.250
C11 N6 #7 C10 #11 H103 1 40 1 5 0 -156.006 0.086 0.000 0.000 0.250
H2 C2 #2 N3 #3 H3 5 37 58 36 0 -0.105 0.000 0.000 6.000 0.000
H8 C8 #9 N9 #10 H9 5 63 39 23 0 0.058 0.000 0.000 4.000 0.000
TOTAL TORSION STRAIN ENERGY = 1.9813
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
15.660 19.943 39.827 -19.884 -6.217 1.934
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.691 3.444 5.114 -1.670 -8.811 3.995 0.065
C5 #5 C2 #2 2.694 5.587 7.924 -2.337 10.745 4.193 0.068
C6 #6 N3 #3 2.821 1.954 3.132 -1.178 -4.481 3.975 0.064
N6 #7 C2 #2 3.618 -0.005 0.280 -0.285 -29.649 4.055 0.068
N6 #7 N3 #3 4.209 -0.053 0.018 -0.072 8.234 3.791 0.071
N6 #7 C4 #4 3.728 -0.040 0.195 -0.235 -8.641 4.055 0.068
N7 #8 N1 #1 3.724 -0.071 0.062 -0.133 23.131 3.680 0.072
N7 #8 C2 #2 4.046 -0.061 0.047 -0.108 -23.876 3.955 0.063
N7 #8 N3 #3 3.545 -0.070 0.105 -0.175 4.935 3.650 0.072
N7 #8 N6 #7 3.173 0.141 0.570 -0.429 36.610 3.767 0.070
C8 #9 N1 #1 4.467 -0.048 0.015 -0.063 -1.664 3.995 0.065
C8 #9 C2 #2 4.406 -0.062 0.036 -0.098 1.417 4.193 0.068
C8 #9 N3 #3 3.524 0.005 0.287 -0.282 -0.321 3.975 0.064
C8 #9 C6 #6 3.566 0.104 0.492 -0.389 1.031 4.193 0.068
C8 #9 N6 #7 4.404 -0.056 0.023 -0.079 -2.281 4.055 0.068
N9 #10 N1 #1 4.040 -0.066 0.040 -0.106 -1.671 3.869 0.071
N9 #10 C2 #2 3.589 0.027 0.352 -0.325 1.184 4.095 0.069
N9 #10 C6 #6 3.550 0.051 0.401 -0.349 0.942 4.095 0.069
C10 #11 N1 #1 2.732 2.051 3.300 -1.248 -20.486 3.843 0.069
C10 #11 C2 #2 4.069 -0.067 0.068 -0.134 15.503 4.075 0.067
C10 #11 C5 #5 3.766 -0.043 0.179 -0.223 5.474 4.075 0.067
C11 #12 N1 #1 3.695 -0.065 0.113 -0.178 -15.219 3.843 0.069
C11 #12 C4 #4 4.314 -0.060 0.032 -0.092 4.392 4.075 0.067
C11 #12 C5 #5 2.936 1.702 2.809 -1.108 6.995 4.075 0.067
C11 #12 N7 #8 2.942 0.660 1.362 -0.701 -23.155 3.795 0.067
C11 #12 C8 #9 4.253 -0.062 0.038 -0.101 1.040 4.075 0.067
H2 #13 C4 #4 3.252 0.029 0.163 -0.134 1.770 3.793 0.025
H2 #13 C5 #5 3.780 -0.025 0.026 -0.050 2.955 3.793 0.025
H2 #13 C6 #6 3.330 0.008 0.123 -0.115 4.531 3.793 0.025
H3 #14 C5 #5 3.345 -0.031 0.039 -0.070 7.617 3.403 0.031
H3 #14 N9 #10 2.789 0.062 0.264 -0.203 1.331 3.299 0.034
H3 #14 H2 #13 2.357 0.040 0.167 -0.127 7.092 2.792 0.021
H8 #15 C4 #4 3.235 0.035 0.173 -0.138 1.779 3.793 0.025
H8 #15 C5 #5 3.212 0.043 0.187 -0.145 2.602 3.793 0.025
H9 #16 N3 #3 2.870 -0.017 0.114 -0.131 -2.902 3.146 0.036
H9 #16 C5 #5 3.196 -0.025 0.069 -0.094 4.706 3.403 0.031
H9 #16 H8 #15 2.533 -0.008 0.071 -0.080 3.905 2.792 0.021
H101 #17 N1 #1 2.914 0.060 0.251 -0.191 0.000 3.450 0.032
H101 #17 C5 #5 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025
H101 #17 C6 #6 2.766 0.546 0.925 -0.379 0.000 3.793 0.025
H101 #17 C11 #12 2.941 0.113 0.321 -0.209 0.000 3.599 0.028
H102 #18 C6 #6 3.351 0.004 0.114 -0.110 0.000 3.793 0.025
H102 #18 C11 #12 2.625 0.621 1.053 -0.432 0.000 3.599 0.028
H103 #19 N1 #1 2.535 0.644 1.113 -0.469 0.000 3.450 0.032
H103 #19 C2 #2 3.807 -0.025 0.023 -0.048 0.000 3.793 0.025
H103 #19 C6 #6 2.710 0.692 1.123 -0.431 0.000 3.793 0.025
H103 #19 C11 #12 3.391 -0.023 0.059 -0.083 0.000 3.599 0.028
H111 #20 C5 #5 2.990 0.186 0.416 -0.230 0.000 3.793 0.025
H111 #20 C6 #6 2.756 0.568 0.955 -0.387 0.000 3.793 0.025
H111 #20 N7 #8 2.846 0.062 0.263 -0.201 0.000 3.368 0.034
H111 #20 C8 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025
H111 #20 C10 #11 2.995 0.077 0.262 -0.185 0.000 3.599 0.028
H111 #20 H101 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H112 #21 C5 #5 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H112 #21 C6 #6 2.792 0.485 0.842 -0.357 0.000 3.793 0.025
H112 #21 N7 #8 2.521 0.535 0.972 -0.437 0.000 3.368 0.034
H112 #21 C8 #9 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025
H112 #21 C10 #11 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028
H113 #22 C5 #5 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025
H113 #22 C6 #6 3.371 0.000 0.106 -0.106 0.000 3.793 0.025
H113 #22 C10 #11 2.593 0.719 1.187 -0.468 0.000 3.599 0.028
H113 #22 H101 #17 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022
H113 #22 H102 #18 2.260 0.276 0.529 -0.253 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-FORMYL-PHENOXYACETIC ACID 981051411
New Structure Name/Conformational Index: DIYDIY
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB
C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 CR
C9 #9 COO O10 #10 O=CO O11 #11 OC=O C21 #12 C=OR
O21 #13 O=CR H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC H81 #18 HC H82 #19 HC H21 #20 HC
H11 #21 HOCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37
C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 1
C9 #9 3 O10 #10 7 O11 #11 6 C21 #12 3
O21 #13 7 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5 H81 #18 5 H82 #19 5 H21 #20 5
H11 #21 24
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000
C9 #9 0.000 O10 #10 0.000 O11 #11 0.000 C21 #12 0.000
O21 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H21 #20 0.000
H11 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.083 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.150 C6 #6 -0.150 O7 #7 -0.363 C8 #8 0.341
C9 #9 0.659 O10 #10 -0.570 O11 #11 -0.650 C21 #12 0.424
O21 #13 -0.570 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H21 #20 0.060
H11 #21 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.18621
Bond Stretching 1.85971
Angle Bending 9.77462
Out-of-Plane Bending 0.00000
Stretch-Bend 0.31519
Bond Torsion
Rotatable Bonds -1.04462
Ring Bonds 0.00000
Total Torsion -1.04462
Nonbonded
vdW Repulsion 43.03652
vdW Attraction -20.06485
Net vdW 22.97167
Electrostatic 8.30965
RMS gradient = 3.82E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 37 37 0 1.405 1.374 0.031 0.359 5.573
C1 #1 C6 #6 37 37 0 1.400 1.374 0.026 0.255 5.573
C1 #1 O7 #7 37 6 0 1.369 1.376 -0.007 0.022 5.614
C2 #2 C3 #3 37 37 0 1.402 1.374 0.028 0.292 5.573
C2 #2 C21 #12 37 3 1 1.480 1.457 0.023 0.169 4.488
C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.135 5.573
C3 #3 H3 #14 37 5 0 1.089 1.084 0.005 0.008 5.306
C4 #4 C5 #5 37 37 0 1.392 1.374 0.018 0.131 5.573
C4 #4 H4 #15 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.249 5.573
C5 #5 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #6 H6 #17 37 5 0 1.085 1.084 0.001 0.001 5.306
O7 #7 C8 #8 6 1 0 1.424 1.418 0.006 0.012 5.047
C8 #8 C9 #9 1 3 0 1.517 1.492 0.025 0.179 4.190
C8 #8 H81 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H82 #19 1 5 0 1.096 1.093 0.003 0.002 4.766
C9 #9 O10 #10 3 7 0 1.220 1.222 -0.002 0.006 12.950
C9 #9 O11 #11 3 6 0 1.352 1.355 -0.003 0.005 5.801
O11 #11 H11 #21 6 24 0 0.982 0.981 0.001 0.000 7.403
C21 #12 O21 #13 3 7 0 1.227 1.222 0.005 0.021 12.950
C21 #12 H21 #20 3 5 0 1.102 1.101 0.001 0.001 4.650
TOTAL BOND STRAIN ENERGY = 1.8597
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.642 119.977 -1.335 0.026 0.669
C2 C1 #1 O7 37 37 6 0 116.844 116.495 0.349 0.003 0.968
C6 C1 #1 O7 37 37 6 0 124.514 116.495 8.019 1.288 0.968
C1 C2 #2 C3 37 37 37 0 120.667 119.977 0.690 0.007 0.669
C1 C2 #2 C21 37 37 3 1 120.715 114.475 6.240 0.652 0.798
C3 C2 #2 C21 37 37 3 1 118.617 114.475 4.142 0.292 0.798
C2 C3 #3 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669
C2 C3 #3 H3 37 37 5 0 120.259 120.571 -0.312 0.001 0.563
C4 C3 #3 H3 37 37 5 0 119.704 120.571 -0.867 0.009 0.563
C3 C4 #4 C5 37 37 37 0 119.716 119.977 -0.261 0.001 0.669
C3 C4 #4 H4 37 37 5 0 120.004 120.571 -0.567 0.004 0.563
C5 C4 #4 H4 37 37 5 0 120.279 120.571 -0.292 0.001 0.563
C4 C5 #5 C6 37 37 37 0 120.395 119.977 0.418 0.003 0.669
C4 C5 #5 H5 37 37 5 0 119.730 120.571 -0.841 0.009 0.563
C6 C5 #5 H5 37 37 5 0 119.875 120.571 -0.696 0.006 0.563
C1 C6 #6 C5 37 37 37 0 120.542 119.977 0.565 0.005 0.669
C1 C6 #6 H6 37 37 5 0 122.101 120.571 1.530 0.029 0.563
C5 C6 #6 H6 37 37 5 0 117.357 120.571 -3.214 0.130 0.563
C1 O7 #7 C8 37 6 1 0 117.946 102.846 15.100 4.807 1.075
O7 C8 #8 C9 6 1 3 0 109.744 104.112 5.632 0.353 0.528
O7 C8 #8 H81 6 1 5 0 110.068 108.577 1.491 0.038 0.781
O7 C8 #8 H82 6 1 5 0 110.072 108.577 1.495 0.038 0.781
C9 C8 #8 H81 3 1 5 0 107.541 108.385 -0.844 0.010 0.650
C9 C8 #8 H82 3 1 5 0 107.540 108.385 -0.845 0.010 0.650
H81 C8 #8 H82 5 1 5 0 111.796 108.836 2.960 0.097 0.516
C8 C9 #9 O10 1 3 7 0 127.937 124.410 3.527 0.250 0.938
C8 C9 #9 O11 1 3 6 0 112.021 109.716 2.305 0.119 1.043
O10 C9 #9 O11 7 3 6 0 120.042 124.425 -4.383 0.501 1.155
C9 O11 #11 H11 3 6 24 0 103.724 111.948 -8.224 0.914 0.583
C2 C21 #12 O21 37 3 7 1 121.792 119.968 1.824 0.053 0.734
C2 C21 #12 H21 37 3 5 1 117.443 116.400 1.043 0.013 0.564
O21 C21 #12 H21 7 3 5 0 120.765 123.439 -2.674 0.107 0.670
TOTAL ANGLE STRAIN ENERGY = 9.7746
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C6 37 37 37 0 118.642 -1.335 0.031 0.043 -0.411
C6 C1 #1 C2 37 37 37 0 118.642 -1.335 0.026 0.036 -0.411
C2 C1 #1 O7 37 37 6 0 116.844 0.349 0.031 0.009 0.339
O7 C1 #1 C2 6 37 37 0 116.844 0.349 -0.007 -0.005 0.830
C6 C1 #1 O7 37 37 6 0 124.514 8.019 0.026 0.177 0.339
O7 C1 #1 C6 6 37 37 0 124.514 8.019 -0.007 -0.122 0.830
C1 C2 #2 C3 37 37 37 0 120.667 0.690 0.031 -0.022 -0.411
C3 C2 #2 C1 37 37 37 0 120.667 0.690 0.028 -0.020 -0.411
C1 C2 #2 C21 37 37 3 1 120.715 6.240 0.031 0.105 0.217
C21 C2 #2 C1 3 37 37 1 120.715 6.240 0.023 0.066 0.179
C3 C2 #2 C21 37 37 3 1 118.617 4.142 0.028 0.063 0.217
C21 C2 #2 C3 3 37 37 1 118.617 4.142 0.023 0.044 0.179
C2 C3 #3 C4 37 37 37 0 120.037 0.060 0.028 -0.002 -0.411
C4 C3 #3 C2 37 37 37 0 120.037 0.060 0.019 -0.001 -0.411
C2 C3 #3 H3 37 37 5 0 120.259 -0.312 0.028 -0.005 0.250
H3 C3 #3 C2 5 37 37 0 120.259 -0.312 0.005 -0.001 0.279
C4 C3 #3 H3 37 37 5 0 119.704 -0.867 0.019 -0.010 0.250
H3 C3 #3 C4 5 37 37 0 119.704 -0.867 0.005 -0.003 0.279
C3 C4 #4 C5 37 37 37 0 119.716 -0.261 0.019 0.005 -0.411
C5 C4 #4 C3 37 37 37 0 119.716 -0.261 0.018 0.005 -0.411
C3 C4 #4 H4 37 37 5 0 120.004 -0.567 0.019 -0.007 0.250
H4 C4 #4 C3 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279
C5 C4 #4 H4 37 37 5 0 120.279 -0.292 0.018 -0.003 0.250
H4 C4 #4 C5 5 37 37 0 120.279 -0.292 0.003 -0.001 0.279
C4 C5 #5 C6 37 37 37 0 120.395 0.418 0.018 -0.008 -0.411
C6 C5 #5 C4 37 37 37 0 120.395 0.418 0.026 -0.011 -0.411
C4 C5 #5 H5 37 37 5 0 119.730 -0.841 0.018 -0.010 0.250
H5 C5 #5 C4 5 37 37 0 119.730 -0.841 0.004 -0.002 0.279
C6 C5 #5 H5 37 37 5 0 119.875 -0.696 0.026 -0.011 0.250
H5 C5 #5 C6 5 37 37 0 119.875 -0.696 0.004 -0.002 0.279
C1 C6 #6 C5 37 37 37 0 120.542 0.565 0.026 -0.015 -0.411
C5 C6 #6 C1 37 37 37 0 120.542 0.565 0.026 -0.015 -0.411
C1 C6 #6 H6 37 37 5 0 122.101 1.530 0.026 0.025 0.250
H6 C6 #6 C1 5 37 37 0 122.101 1.530 0.001 0.002 0.279
C5 C6 #6 H6 37 37 5 0 117.357 -3.214 0.026 -0.052 0.250
H6 C6 #6 C5 5 37 37 0 117.357 -3.214 0.001 -0.003 0.279
C1 O7 #7 C8 37 6 1 0 117.946 15.100 -0.007 -0.104 0.375
C8 O7 #7 C1 1 6 37 0 117.946 15.100 0.006 0.036 0.163
O7 C8 #8 C9 6 1 3 0 109.744 5.632 0.006 0.037 0.456
C9 C8 #8 O7 3 1 6 0 109.744 5.632 0.025 -0.013 -0.036
O7 C8 #8 H81 6 1 5 0 110.068 1.491 0.006 0.009 0.436
H81 C8 #8 O7 5 1 6 0 110.068 1.491 0.003 0.000 0.013
O7 C8 #8 H82 6 1 5 0 110.072 1.495 0.006 0.009 0.436
H82 C8 #8 O7 5 1 6 0 110.072 1.495 0.003 0.000 0.013
C9 C8 #8 H81 3 1 5 0 107.541 -0.844 0.025 -0.008 0.157
H81 C8 #8 C9 5 1 3 0 107.541 -0.844 0.003 -0.001 0.115
C9 C8 #8 H82 3 1 5 0 107.540 -0.845 0.025 -0.008 0.157
H82 C8 #8 C9 5 1 3 0 107.540 -0.845 0.003 -0.001 0.115
H81 C8 #8 H82 5 1 5 0 111.796 2.960 0.003 0.002 0.115
H82 C8 #8 H81 5 1 5 0 111.796 2.960 0.003 0.002 0.115
C8 C9 #9 O10 1 3 7 0 127.937 3.527 0.025 0.034 0.154
O10 C9 #9 C8 7 3 1 0 127.937 3.527 -0.002 -0.018 0.856
C8 C9 #9 O11 1 3 6 0 112.021 2.305 0.025 0.049 0.338
O11 C9 #9 C8 6 3 1 0 112.021 2.305 -0.003 -0.015 0.732
O10 C9 #9 O11 7 3 6 0 120.042 -4.383 -0.002 0.015 0.578
O11 C9 #9 O10 6 3 7 0 120.042 -4.383 -0.003 0.019 0.494
C9 O11 #11 H11 3 6 24 0 103.724 -8.224 -0.003 0.015 0.215
H11 O11 #11 C9 24 6 3 0 103.724 -8.224 0.001 -0.001 0.064
C2 C21 #12 O21 37 3 7 2 121.792 1.824 0.023 0.001 0.007
O21 C21 #12 C2 7 3 37 2 121.792 1.824 0.005 0.016 0.707
C2 C21 #12 H21 37 3 5 2 117.443 1.043 0.023 0.018 0.300
H21 C21 #12 C2 5 3 37 2 117.443 1.043 0.001 0.000 0.100
O21 C21 #12 H21 7 3 5 0 120.765 -2.674 0.005 -0.026 0.805
H21 C21 #12 O21 5 3 7 0 120.765 -2.674 0.001 0.000 0.032
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3152
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C6 O7 #7 37 37 37 6 0.000 0.000 0.048
C2 C1 O7 C6 #6 37 37 6 37 0.000 0.000 0.048
C6 C1 O7 C2 #2 37 37 6 37 0.000 0.000 0.048
C1 C2 C3 C21 #12 37 37 37 3 0.000 0.000 0.027
C1 C2 C21 C3 #3 37 37 3 37 0.000 0.000 0.027
C3 C2 C21 C1 #1 37 37 3 37 0.000 0.000 0.027
C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C2 C3 H3 C4 #4 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C2 #2 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015
C1 C6 C5 H6 #17 37 37 37 5 0.000 0.000 0.015
C1 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015
C5 C6 H6 C1 #1 37 37 5 37 0.000 0.000 0.015
C8 C9 O10 O11 #11 1 3 7 6 0.000 0.000 0.141
C8 C9 O11 O10 #10 1 3 6 7 0.000 0.000 0.141
O10 C9 O11 C8 #8 7 3 6 1 0.000 0.000 0.141
C2 C21 O21 H21 #20 37 3 7 5 0.000 0.000 0.113
C2 C21 H21 O21 #13 37 3 5 7 0.000 0.000 0.113
O21 C21 H21 C2 #2 7 3 5 37 0.000 0.000 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C1 C2 #2 C3 #3 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C1 C2 #2 C21 #12 O21 37 37 3 7 1 -179.996 0.000 0.000 2.256 0.000
C1 C2 #2 C21 #12 H21 37 37 3 5 1 -0.001 0.000 0.000 2.500 0.000
C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000
C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C1 O7 #7 C8 #8 C9 37 6 1 3 0 -179.997 0.000 0.000 0.000 0.200
C1 O7 #7 C8 #8 H81 37 6 1 5 0 -61.831 0.000 0.000 0.000 0.106
C1 O7 #7 C8 #8 H82 37 6 1 5 0 61.836 0.000 0.000 0.000 0.106
C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C2 C1 #1 O7 #7 C8 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000
C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C2 #2 C1 #1 O7 37 37 37 6 0 179.998 0.000 0.000 7.000 0.000
C3 C2 #2 C21 #12 O21 37 37 3 7 1 0.002 0.000 0.000 2.256 0.000
C3 C2 #2 C21 #12 H21 37 37 3 5 1 179.997 0.000 0.000 2.500 0.000
C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C4 #4 C5 #5 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C3 #3 C2 #2 C21 37 37 37 3 0 -179.999 0.000 0.000 7.000 0.000
C4 C5 #5 C6 #6 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C5 C6 #6 C1 #1 O7 37 37 37 6 0 -179.996 0.000 0.000 7.000 0.000
C6 C1 #1 C2 #2 C21 37 37 37 3 0 -179.999 0.000 0.000 7.000 0.000
C6 C1 #1 O7 #7 C8 37 37 6 1 0 -0.003 0.000 0.000 4.382 0.000
C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
O7 C1 #1 C2 #2 C21 6 37 37 3 0 -0.005 0.000 0.000 7.000 0.000
O7 C1 #1 C6 #6 H6 6 37 37 5 0 0.002 0.000 0.000 7.000 0.000
O7 C8 #8 C9 #9 O10 6 1 3 7 0 0.001 -0.534 -0.395 0.730 -0.139
O7 C8 #8 C9 #9 O11 6 1 3 6 0 179.998 0.000 0.447 0.652 0.318
C8 C9 #9 O11 #11 H11 1 3 6 24 0 179.996 0.000 -1.166 5.078 -0.545
O10 C9 #9 C8 #8 H81 7 3 1 5 0 -119.721 -0.587 0.659 -1.407 0.308
O10 C9 #9 C8 #8 H82 7 3 1 5 0 119.728 -0.587 0.659 -1.407 0.308
O10 C9 #9 O11 #11 H11 7 3 6 24 0 -0.006 1.604 1.662 6.152 -0.058
O11 C9 #9 C8 #8 H81 6 3 1 5 0 60.276 -0.471 0.000 -0.624 0.330
O11 C9 #9 C8 #8 H82 6 3 1 5 0 -60.275 -0.471 0.000 -0.624 0.330
C21 C2 #2 C3 #3 H3 3 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000
H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.0446
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
30.237 22.972 43.037 -20.065 8.310 -1.045
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C1 #1 2.815 3.685 5.453 -1.768 -1.076 4.193 0.068
C5 #5 C2 #2 2.785 4.102 5.997 -1.895 -1.136 4.193 0.068
C6 #6 C3 #3 2.791 4.014 5.882 -1.868 1.973 4.193 0.068
O7 #7 C3 #3 3.659 -0.045 0.157 -0.202 3.652 3.936 0.063
O7 #7 C4 #4 4.182 -0.056 0.029 -0.084 4.267 3.936 0.063
O7 #7 C5 #5 3.712 -0.052 0.131 -0.184 3.600 3.936 0.063
C8 #8 C2 #2 3.666 -0.016 0.249 -0.265 1.970 4.075 0.067
C8 #8 C5 #5 4.230 -0.063 0.041 -0.104 -3.968 4.075 0.067
C8 #8 C6 #6 2.831 2.551 3.948 -1.397 -4.422 4.075 0.067
C9 #9 C1 #1 3.687 -0.018 0.247 -0.265 3.623 4.095 0.067
C9 #9 C6 #6 4.332 -0.060 0.032 -0.093 -7.491 4.095 0.067
O10 #10 C1 #1 4.142 -0.055 0.029 -0.084 -3.725 3.916 0.061
O10 #10 O7 #7 2.774 0.599 1.321 -0.723 18.225 3.526 0.076
O11 #11 O7 #7 3.605 -0.076 0.064 -0.140 16.055 3.558 0.076
C21 #12 C4 #4 3.763 -0.039 0.193 -0.232 -4.152 4.095 0.067
C21 #12 C5 #5 4.265 -0.063 0.040 -0.103 -4.893 4.095 0.067
C21 #12 C6 #6 3.778 -0.043 0.184 -0.226 -4.135 4.095 0.067
C21 #12 O7 #7 2.780 1.431 2.444 -1.013 -13.522 3.799 0.067
C21 #12 C8 #8 4.203 -0.060 0.032 -0.092 11.285 3.961 0.068
O21 #13 C1 #1 3.627 -0.041 0.159 -0.201 -3.185 3.916 0.061
O21 #13 C3 #3 2.804 1.669 2.722 -1.053 7.460 3.916 0.061
O21 #13 C4 #4 4.196 -0.052 0.025 -0.077 6.686 3.916 0.061
O21 #13 O7 #7 4.006 -0.051 0.014 -0.066 16.915 3.526 0.076
H3 #14 C1 #1 3.425 -0.008 0.088 -0.096 0.887 3.793 0.025
H3 #14 C5 #5 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H3 #14 C6 #6 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #14 C21 #12 2.684 0.520 0.910 -0.390 5.792 3.633 0.027
H3 #14 O21 #13 2.500 0.453 0.873 -0.420 -11.133 3.280 0.036
H4 #15 C1 #1 3.903 -0.024 0.017 -0.041 1.040 3.793 0.025
H4 #15 C2 #2 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025
H4 #15 C6 #6 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H4 #15 H3 #14 2.476 0.056 0.197 -0.141 2.219 2.970 0.022
H5 #16 C1 #1 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025
H5 #16 C2 #2 3.873 -0.024 0.019 -0.043 1.095 3.793 0.025
H5 #16 C3 #3 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H5 #16 H4 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #17 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H6 #17 C3 #3 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #17 C4 #4 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025
H6 #17 O7 #7 2.760 0.102 0.338 -0.237 -4.819 3.325 0.035
H6 #17 C8 #8 2.559 0.836 1.345 -0.509 6.511 3.599 0.028
H6 #17 H5 #16 2.440 0.078 0.232 -0.155 2.250 2.970 0.022
H81 #18 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025
H81 #18 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025
H81 #18 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025
H81 #18 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036
H81 #18 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035
H81 #18 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022
H82 #19 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025
H82 #19 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025
H82 #19 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025
H82 #19 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036
H82 #19 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035
H82 #19 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022
H21 #20 C1 #1 2.716 0.676 1.102 -0.426 0.446 3.793 0.025
H21 #20 C3 #3 3.457 -0.012 0.078 -0.090 -0.639 3.793 0.025
H21 #20 O7 #7 2.409 0.843 1.410 -0.566 -2.937 3.325 0.035
H21 #20 C8 #8 3.746 -0.026 0.017 -0.043 1.790 3.599 0.028
H11 #21 C8 #8 3.194 -0.032 0.046 -0.078 13.088 3.276 0.033
H11 #21 O10 #10 2.197 -0.005 0.071 -0.076 -31.584 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT 981051411
New Structure Name/Conformational Index: DIYPOQ
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 8
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NGD+ C2 #2 CGD+ N3 #3 NGD+ C4 #4 C=ON
N5 #5 NR+ C6 #6 CR C7 #7 CR N8 #8 NC=C
C9 #9 C=C C10 #10 C=C N11 #11 NGD+ O12 #12 O=CN
C13 #13 CR O14 #14 OR C15 #15 CR O16 #16 OR
C17 #17 CR H1 #18 HGD+ H3 #19 HGD+ H51 #20 HNR+
H52 #21 HNR+ H6 #22 HC H71 #23 HC H72 #24 HC
H8 #25 HNCC H111 #26 HGD+ H112 #27 HGD+ H13 #28 HC
H14 #29 HOR H15 #30 HC H16 #31 HOR H171 #32 HC
H172 #33 HC H173 #34 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 56 C2 #2 57 N3 #3 56 C4 #4 3
N5 #5 34 C6 #6 1 C7 #7 1 N8 #8 40
C9 #9 2 C10 #10 2 N11 #11 56 O12 #12 7
C13 #13 1 O14 #14 6 C15 #15 1 O16 #16 6
C17 #17 1 H1 #18 36 H3 #19 36 H51 #20 36
H52 #21 36 H6 #22 5 H71 #23 5 H72 #24 5
H8 #25 28 H111 #26 36 H112 #27 36 H13 #28 5
H14 #29 21 H15 #30 5 H16 #31 21 H171 #32 5
H172 #33 5 H173 #34 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.333 C2 #2 0.000 N3 #3 0.333 C4 #4 0.000
N5 #5 1.000 C6 #6 0.000 C7 #7 0.000 N8 #8 0.000
C9 #9 0.000 C10 #10 0.000 N11 #11 0.333 O12 #12 0.000
C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000
C17 #17 0.000 H1 #18 0.000 H3 #19 0.000 H51 #20 0.000
H52 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H111 #26 0.000 H112 #27 0.000 H13 #28 0.000
H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H171 #32 0.000
H172 #33 0.000 H173 #34 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.820 C2 #2 1.200 N3 #3 -0.860 C4 #4 0.899
N5 #5 -0.759 C6 #6 0.503 C7 #7 0.369 N8 #8 -0.869
C9 #9 0.370 C10 #10 0.403 N11 #11 -0.967 O12 #12 -0.570
C13 #13 0.280 O14 #14 -0.680 C15 #15 0.280 O16 #16 -0.680
C17 #17 0.000 H1 #18 0.450 H3 #19 0.450 H51 #20 0.450
H52 #21 0.450 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.400 H111 #26 0.450 H112 #27 0.450 H13 #28 0.000
H14 #29 0.400 H15 #30 0.000 H16 #31 0.400 H171 #32 0.000
H172 #33 0.000 H173 #34 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -48.43391
Bond Stretching 6.10867
Angle Bending 12.24806
Out-of-Plane Bending -0.18400
Stretch-Bend 1.53767
Bond Torsion
Rotatable Bonds 4.11179
Ring Bonds 1.26370
Total Torsion 5.37549
Nonbonded
vdW Repulsion 56.76076
vdW Attraction -32.94880
Net vdW 23.81196
Electrostatic -97.33177
RMS gradient = 2.79E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 56 57 0 1.356 1.383 -0.027 0.229 4.137
N1 #1 C10 #10 56 2 0 1.367 1.365 0.002 0.001 6.246
N1 #1 H1 #18 56 36 0 1.017 1.017 0.000 0.000 6.490
C2 #2 N3 #3 57 56 0 1.331 1.383 -0.052 0.885 4.137
C2 #2 N11 #11 57 56 0 1.335 1.383 -0.048 0.748 4.137
N3 #3 C4 #4 56 3 0 1.400 1.421 -0.021 0.158 4.907
N3 #3 H3 #19 56 36 0 1.013 1.017 -0.004 0.006 6.490
C4 #4 C9 #9 3 2 1 1.482 1.468 0.014 0.067 4.565
C4 #4 O12 #12 3 7 0 1.217 1.222 -0.005 0.022 12.950
N5 #5 C6 #6 34 1 0 1.551 1.480 0.071 1.207 3.844
N5 #5 C9 #9 34 2 0 1.442 1.407 0.035 0.437 5.207
N5 #5 H51 #20 34 36 0 1.039 1.028 0.011 0.054 6.163
N5 #5 H52 #21 34 36 0 1.034 1.028 0.006 0.014 6.163
C6 #6 C7 #7 1 1 0 1.562 1.508 0.054 0.799 4.258
C6 #6 C13 #13 1 1 0 1.550 1.508 0.042 0.490 4.258
C6 #6 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766
C7 #7 N8 #8 1 40 0 1.472 1.446 0.026 0.235 4.922
C7 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C7 #7 H72 #24 1 5 0 1.094 1.093 0.001 0.000 4.766
N8 #8 C10 #10 40 2 0 1.365 1.370 -0.005 0.010 6.110
N8 #8 H8 #25 40 28 0 1.020 1.018 0.002 0.002 6.576
C9 #9 C10 #10 2 2 0 1.346 1.333 0.013 0.109 9.505
N11 #11 H111 #26 56 36 0 1.016 1.017 -0.001 0.000 6.490
N11 #11 H112 #27 56 36 0 1.016 1.017 -0.001 0.001 6.490
C13 #13 O14 #14 1 6 0 1.439 1.418 0.021 0.155 5.047
C13 #13 C15 #15 1 1 0 1.539 1.508 0.031 0.283 4.258
C13 #13 H13 #28 1 5 0 1.098 1.093 0.005 0.008 4.766
O14 #14 H14 #29 6 21 0 0.982 0.972 0.010 0.052 7.794
C15 #15 O16 #16 1 6 0 1.422 1.418 0.004 0.007 5.047
C15 #15 C17 #17 1 1 0 1.524 1.508 0.016 0.078 4.258
C15 #15 H15 #30 1 5 0 1.096 1.093 0.003 0.003 4.766
O16 #16 H16 #31 6 21 0 0.980 0.972 0.008 0.036 7.794
C17 #17 H171 #32 1 5 0 1.096 1.093 0.003 0.002 4.766
C17 #17 H172 #33 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #17 H173 #34 1 5 0 1.095 1.093 0.002 0.002 4.766
TOTAL BOND STRAIN ENERGY = 6.1087
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C10 57 56 2 0 124.246 118.607 5.639 0.689 1.029
C2 N1 #1 H1 57 56 36 0 116.046 120.649 -4.603 0.310 0.646
C10 N1 #1 H1 2 56 36 0 119.685 124.037 -4.352 0.249 0.582
N1 C2 #2 N3 56 57 56 0 118.831 120.010 -1.179 0.041 1.342
N1 C2 #2 N11 56 57 56 0 120.549 120.010 0.539 0.009 1.342
N3 C2 #2 N11 56 57 56 0 120.619 120.010 0.609 0.011 1.342
C2 N3 #3 C4 57 56 3 0 123.116 126.567 -3.451 0.237 0.885
C2 N3 #3 H3 57 56 36 0 120.447 120.649 -0.202 0.001 0.646
C4 N3 #3 H3 3 56 36 0 116.434 121.521 -5.087 0.344 0.585
N3 C4 #4 C9 56 3 2 1 114.870 108.909 5.961 0.859 1.151
N3 C4 #4 O12 56 3 7 0 122.771 123.854 -1.083 0.030 1.175
C9 C4 #4 O12 2 3 7 1 122.358 122.623 -0.265 0.001 0.936
C6 N5 #5 C9 1 34 2 0 113.952 109.212 4.740 0.550 1.154
C6 N5 #5 H51 1 34 36 0 104.772 111.206 -6.434 0.546 0.576
C6 N5 #5 H52 1 34 36 0 109.979 111.206 -1.227 0.019 0.576
C9 N5 #5 H51 2 34 36 0 112.089 112.000 0.089 0.000 0.694
C9 N5 #5 H52 2 34 36 0 111.462 112.000 -0.538 0.004 0.694
H51 N5 #5 H52 36 34 36 0 103.935 107.787 -3.852 0.193 0.578
N5 C6 #6 C7 34 1 1 0 108.962 106.493 2.469 0.155 1.179
N5 C6 #6 C13 34 1 1 0 105.131 106.493 -1.362 0.048 1.179
N5 C6 #6 H6 34 1 5 0 106.246 106.224 0.022 0.000 0.872
C7 C6 #6 C13 1 1 1 0 113.427 109.608 3.819 0.265 0.851
C7 C6 #6 H6 1 1 5 0 110.767 110.549 0.218 0.001 0.636
C13 C6 #6 H6 1 1 5 0 111.861 110.549 1.312 0.024 0.636
C6 C7 #7 N8 1 1 40 0 110.743 108.678 2.065 0.104 1.130
C6 C7 #7 H71 1 1 5 0 110.499 110.549 -0.050 0.000 0.636
C6 C7 #7 H72 1 1 5 0 110.724 110.549 0.175 0.000 0.636
N8 C7 #7 H71 40 1 5 0 108.387 109.870 -1.483 0.035 0.719
N8 C7 #7 H72 40 1 5 0 108.519 109.870 -1.351 0.029 0.719
H71 C7 #7 H72 5 1 5 0 107.877 108.836 -0.959 0.010 0.516
C7 N8 #8 C10 1 40 2 0 120.718 118.873 1.845 0.074 0.998
C7 N8 #8 H8 1 40 28 0 115.072 112.374 2.698 0.108 0.689
C10 N8 #8 H8 2 40 28 0 118.179 111.053 7.126 0.811 0.767
C4 C9 #9 N5 3 2 34 1 118.121 111.723 6.398 0.942 1.099
C4 C9 #9 C10 3 2 2 1 121.011 111.297 9.714 1.051 0.545
N5 C9 #9 C10 34 2 2 0 120.849 116.151 4.698 0.499 1.066
N1 C10 #10 N8 56 2 40 0 118.310 120.987 -2.677 0.172 1.072
N1 C10 #10 C9 56 2 2 0 117.924 108.879 9.045 2.073 1.234
N8 C10 #10 C9 40 2 2 0 123.736 126.830 -3.094 0.166 0.773
C2 N11 #11 H111 57 56 36 0 122.230 120.649 1.581 0.035 0.646
C2 N11 #11 H112 57 56 36 0 122.708 120.649 2.059 0.059 0.646
H111 N11 #11 H112 36 56 36 0 115.062 117.534 -2.472 0.061 0.450
C6 C13 #13 O14 1 1 6 0 106.432 108.133 -1.701 0.064 0.992
C6 C13 #13 C15 1 1 1 0 113.321 109.608 3.713 0.251 0.851
C6 C13 #13 H13 1 1 5 0 107.422 110.549 -3.127 0.139 0.636
O14 C13 #13 C15 6 1 1 0 112.905 108.133 4.772 0.479 0.992
O14 C13 #13 H13 6 1 5 0 106.800 108.577 -1.777 0.055 0.781
C15 C13 #13 H13 1 1 5 0 109.606 110.549 -0.943 0.012 0.636
C13 O14 #14 H14 1 6 21 0 108.172 106.503 1.669 0.048 0.793
C13 C15 #15 O16 1 1 6 0 107.579 108.133 -0.554 0.007 0.992
C13 C15 #15 C17 1 1 1 0 112.100 109.608 2.492 0.114 0.851
C13 C15 #15 H15 1 1 5 0 110.271 110.549 -0.278 0.001 0.636
O16 C15 #15 C17 6 1 1 0 109.838 108.133 1.705 0.063 0.992
O16 C15 #15 H15 6 1 5 0 108.466 108.577 -0.111 0.000 0.781
C17 C15 #15 H15 1 1 5 0 108.524 110.549 -2.025 0.058 0.636
C15 O16 #16 H16 1 6 21 0 108.334 106.503 1.831 0.058 0.793
C15 C17 #17 H171 1 1 5 0 110.917 110.549 0.368 0.002 0.636
C15 C17 #17 H172 1 1 5 0 111.749 110.549 1.200 0.020 0.636
C15 C17 #17 H173 1 1 5 0 110.375 110.549 -0.174 0.000 0.636
H171 C17 #17 H172 5 1 5 0 108.804 108.836 -0.032 0.000 0.516
H171 C17 #17 H173 5 1 5 0 106.558 108.836 -2.278 0.060 0.516
H172 C17 #17 H173 5 1 5 0 108.261 108.836 -0.575 0.004 0.516
TOTAL ANGLE STRAIN ENERGY = 12.2481
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C10 57 56 2 0 124.246 5.639 -0.027 -0.115 0.300
C10 N1 #1 C2 2 56 57 0 124.246 5.639 0.002 0.006 0.300
C2 N1 #1 H1 57 56 36 0 116.046 -4.603 -0.027 0.021 0.068
H1 N1 #1 C2 36 56 57 0 116.046 -4.603 0.000 0.000 0.108
C10 N1 #1 H1 2 56 36 0 119.685 -4.352 0.002 -0.005 0.300
H1 N1 #1 C10 36 56 2 0 119.685 -4.352 0.000 0.000 0.100
N1 C2 #2 N3 56 57 56 0 118.831 -1.179 -0.027 0.034 0.431
N3 C2 #2 N1 56 57 56 0 118.831 -1.179 -0.052 0.066 0.431
N1 C2 #2 N11 56 57 56 0 120.549 0.539 -0.027 -0.016 0.431
N11 C2 #2 N1 56 57 56 0 120.549 0.539 -0.048 -0.028 0.431
N3 C2 #2 N11 56 57 56 0 120.619 0.609 -0.052 -0.034 0.431
N11 C2 #2 N3 56 57 56 0 120.619 0.609 -0.048 -0.031 0.431
C2 N3 #3 C4 57 56 3 0 123.116 -3.451 -0.052 0.135 0.300
C4 N3 #3 C2 3 56 57 0 123.116 -3.451 -0.021 0.054 0.300
C2 N3 #3 H3 57 56 36 0 120.447 -0.202 -0.052 0.002 0.068
H3 N3 #3 C2 36 56 57 0 120.447 -0.202 -0.004 0.000 0.108
C4 N3 #3 H3 3 56 36 0 116.434 -5.087 -0.021 0.080 0.300
H3 N3 #3 C4 36 56 3 0 116.434 -5.087 -0.004 0.005 0.100
N3 C4 #4 C9 56 3 2 1 114.870 5.961 -0.021 -0.093 0.300
C9 C4 #4 N3 2 3 56 1 114.870 5.961 0.014 0.065 0.300
N3 C4 #4 O12 56 3 7 0 122.771 -1.083 -0.021 0.017 0.300
O12 C4 #4 N3 7 3 56 0 122.771 -1.083 -0.005 0.004 0.300
C9 C4 #4 O12 2 3 7 1 122.358 -0.265 0.014 -0.002 0.214
O12 C4 #4 C9 7 3 2 1 122.358 -0.265 -0.005 0.003 0.794
C6 N5 #5 C9 1 34 2 0 113.952 4.740 0.071 0.253 0.300
C9 N5 #5 C6 2 34 1 0 113.952 4.740 0.035 0.126 0.300
C6 N5 #5 H51 1 34 36 0 104.772 -6.434 0.071 -0.183 0.160
H51 N5 #5 C6 36 34 1 0 104.772 -6.434 0.011 0.002 -0.009
C6 N5 #5 H52 1 34 36 0 109.979 -1.227 0.071 -0.035 0.160
H52 N5 #5 C6 36 34 1 0 109.979 -1.227 0.006 0.000 -0.009
C9 N5 #5 H51 2 34 36 0 112.089 0.089 0.035 0.002 0.300
H51 N5 #5 C9 36 34 2 0 112.089 0.089 0.011 0.000 0.100
C9 N5 #5 H52 2 34 36 0 111.462 -0.538 0.035 -0.014 0.300
H52 N5 #5 C9 36 34 2 0 111.462 -0.538 0.006 -0.001 0.100
H51 N5 #5 H52 36 34 36 0 103.935 -3.852 0.011 -0.009 0.087
H52 N5 #5 H51 36 34 36 0 103.935 -3.852 0.006 -0.005 0.087
N5 C6 #6 C7 34 1 1 0 108.962 2.469 0.071 0.191 0.436
C7 C6 #6 N5 1 1 34 0 108.962 2.469 0.054 0.079 0.236
N5 C6 #6 C13 34 1 1 0 105.131 -1.362 0.071 -0.106 0.436
C13 C6 #6 N5 1 1 34 0 105.131 -1.362 0.042 -0.034 0.236
N5 C6 #6 H6 34 1 5 0 106.246 0.022 0.071 0.001 0.342
H6 C6 #6 N5 5 1 34 0 106.246 0.022 0.004 0.000 -0.003
C7 C6 #6 C13 1 1 1 0 113.427 3.819 0.054 0.106 0.206
C13 C6 #6 C7 1 1 1 0 113.427 3.819 0.042 0.082 0.206
C7 C6 #6 H6 1 1 5 0 110.767 0.218 0.054 0.007 0.227
H6 C6 #6 C7 5 1 1 0 110.767 0.218 0.004 0.000 0.070
C13 C6 #6 H6 1 1 5 0 111.861 1.312 0.042 0.031 0.227
H6 C6 #6 C13 5 1 1 0 111.861 1.312 0.004 0.001 0.070
C6 C7 #7 N8 1 1 40 0 110.743 2.065 0.054 0.084 0.300
N8 C7 #7 C6 40 1 1 0 110.743 2.065 0.026 0.041 0.300
C6 C7 #7 H71 1 1 5 0 110.499 -0.050 0.054 -0.002 0.227
H71 C7 #7 C6 5 1 1 0 110.499 -0.050 0.003 0.000 0.070
C6 C7 #7 H72 1 1 5 0 110.724 0.175 0.054 0.005 0.227
H72 C7 #7 C6 5 1 1 0 110.724 0.175 0.001 0.000 0.070
N8 C7 #7 H71 40 1 5 0 108.387 -1.483 0.026 -0.033 0.335
H71 C7 #7 N8 5 1 40 0 108.387 -1.483 0.003 0.000 0.023
N8 C7 #7 H72 40 1 5 0 108.519 -1.351 0.026 -0.030 0.335
H72 C7 #7 N8 5 1 40 0 108.519 -1.351 0.001 0.000 0.023
H71 C7 #7 H72 5 1 5 0 107.877 -0.959 0.003 -0.001 0.115
H72 C7 #7 H71 5 1 5 0 107.877 -0.959 0.001 0.000 0.115
C7 N8 #8 C10 1 40 2 0 120.718 1.845 0.026 0.037 0.300
C10 N8 #8 C7 2 40 1 0 120.718 1.845 -0.005 -0.007 0.300
C7 N8 #8 H8 1 40 28 0 115.072 2.698 0.026 0.043 0.238
H8 N8 #8 C7 28 40 1 0 115.072 2.698 0.002 0.001 0.091
C10 N8 #8 H8 2 40 28 0 118.179 7.126 -0.005 -0.029 0.342
H8 N8 #8 C10 28 40 2 0 118.179 7.126 0.002 0.005 0.156
C4 C9 #9 N5 3 2 34 1 118.121 6.398 0.014 0.070 0.300
N5 C9 #9 C4 34 2 3 1 118.121 6.398 0.035 0.171 0.300
C4 C9 #9 C10 3 2 2 2 121.011 9.714 0.014 0.040 0.112
C10 C9 #9 C4 2 2 3 2 121.011 9.714 0.013 0.048 0.155
N5 C9 #9 C10 34 2 2 0 120.849 4.698 0.035 0.125 0.300
C10 C9 #9 N5 2 2 34 0 120.849 4.698 0.013 0.045 0.300
N1 C10 #10 N8 56 2 40 0 118.310 -2.677 0.002 -0.003 0.300
N8 C10 #10 N1 40 2 56 0 118.310 -2.677 -0.005 0.010 0.300
N1 C10 #10 C9 56 2 2 0 117.924 9.045 0.002 0.010 0.300
C9 C10 #10 N1 2 2 56 0 117.924 9.045 0.013 0.087 0.300
N8 C10 #10 C9 40 2 2 0 123.736 -3.094 -0.005 0.014 0.390
C9 C10 #10 N8 2 2 40 0 123.736 -3.094 0.013 -0.029 0.289
C2 N11 #11 H111 57 56 36 0 122.230 1.581 -0.048 -0.013 0.068
H111 N11 #11 C2 36 56 57 0 122.230 1.581 -0.001 0.000 0.108
C2 N11 #11 H112 57 56 36 0 122.708 2.059 -0.048 -0.017 0.068
H112 N11 #11 C2 36 56 57 0 122.708 2.059 -0.001 -0.001 0.108
H111 N11 #11 H112 36 56 36 0 115.062 -2.472 -0.001 0.000 0.101
H112 N11 #11 H111 36 56 36 0 115.062 -2.472 -0.001 0.001 0.101
C6 C13 #13 O14 1 1 6 0 106.432 -1.701 0.042 -0.031 0.173
O14 C13 #13 C6 6 1 1 0 106.432 -1.701 0.021 -0.038 0.417
C6 C13 #13 C15 1 1 1 0 113.321 3.713 0.042 0.080 0.206
C15 C13 #13 C6 1 1 1 0 113.321 3.713 0.031 0.060 0.206
C6 C13 #13 H13 1 1 5 0 107.422 -3.127 0.042 -0.074 0.227
H13 C13 #13 C6 5 1 1 0 107.422 -3.127 0.005 -0.003 0.070
O14 C13 #13 C15 6 1 1 0 112.905 4.772 0.021 0.105 0.417
C15 C13 #13 O14 1 1 6 0 112.905 4.772 0.031 0.065 0.173
O14 C13 #13 H13 6 1 5 0 106.800 -1.777 0.021 -0.041 0.436
H13 C13 #13 O14 5 1 6 0 106.800 -1.777 0.005 0.000 0.013
C15 C13 #13 H13 1 1 5 0 109.606 -0.943 0.031 -0.017 0.227
H13 C13 #13 C15 5 1 1 0 109.606 -0.943 0.005 -0.001 0.070
C13 O14 #14 H14 1 6 21 0 108.172 1.669 0.021 0.023 0.256
H14 O14 #14 C13 21 6 1 0 108.172 1.669 0.010 0.006 0.143
C13 C15 #15 O16 1 1 6 0 107.579 -0.554 0.031 -0.008 0.173
O16 C15 #15 C13 6 1 1 0 107.579 -0.554 0.004 -0.003 0.417
C13 C15 #15 C17 1 1 1 0 112.100 2.492 0.031 0.040 0.206
C17 C15 #15 C13 1 1 1 0 112.100 2.492 0.016 0.021 0.206
C13 C15 #15 H15 1 1 5 0 110.271 -0.278 0.031 -0.005 0.227
H15 C15 #15 C13 5 1 1 0 110.271 -0.278 0.003 0.000 0.070
O16 C15 #15 C17 6 1 1 0 109.838 1.705 0.004 0.008 0.417
C17 C15 #15 O16 1 1 6 0 109.838 1.705 0.016 0.012 0.173
O16 C15 #15 H15 6 1 5 0 108.466 -0.111 0.004 -0.001 0.436
H15 C15 #15 O16 5 1 6 0 108.466 -0.111 0.003 0.000 0.013
C17 C15 #15 H15 1 1 5 0 108.524 -2.025 0.016 -0.019 0.227
H15 C15 #15 C17 5 1 1 0 108.524 -2.025 0.003 -0.001 0.070
C15 O16 #16 H16 1 6 21 0 108.334 1.831 0.004 0.005 0.256
H16 O16 #16 C15 21 6 1 0 108.334 1.831 0.008 0.005 0.143
C15 C17 #17 H171 1 1 5 0 110.917 0.368 0.016 0.003 0.227
H171 C17 #17 C15 5 1 1 0 110.917 0.368 0.003 0.000 0.070
C15 C17 #17 H172 1 1 5 0 111.749 1.200 0.016 0.011 0.227
H172 C17 #17 C15 5 1 1 0 111.749 1.200 0.001 0.000 0.070
C15 C17 #17 H173 1 1 5 0 110.375 -0.174 0.016 -0.002 0.227
H173 C17 #17 C15 5 1 1 0 110.375 -0.174 0.002 0.000 0.070
H171 C17 #17 H172 5 1 5 0 108.804 -0.032 0.003 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.804 -0.032 0.001 0.000 0.115
H171 C17 #17 H173 5 1 5 0 106.558 -2.278 0.003 -0.002 0.115
H173 C17 #17 H171 5 1 5 0 106.558 -2.278 0.002 -0.002 0.115
H172 C17 #17 H173 5 1 5 0 108.261 -0.575 0.001 0.000 0.115
H173 C17 #17 H172 5 1 5 0 108.261 -0.575 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.5377
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C10 H1 #18 57 56 2 36 1.606 0.001 0.020
C2 N1 H1 C10 #10 57 56 36 2 -1.477 0.001 0.020
C10 N1 H1 C2 #2 2 56 36 57 1.528 0.001 0.020
N1 C2 N3 N11 #11 56 57 56 56 -0.081 0.000 0.158
N1 C2 N11 N3 #3 56 57 56 56 0.082 0.000 0.158
N3 C2 N11 N1 #1 56 57 56 56 -0.082 0.000 0.158
C2 N3 C4 H3 #19 57 56 3 36 -0.514 0.000 0.020
C2 N3 H3 C4 #4 57 56 36 3 0.500 0.000 0.020
C4 N3 H3 C2 #2 3 56 36 57 -0.481 0.000 0.020
N3 C4 C9 O12 #12 56 3 2 7 -0.312 0.000 0.116
N3 C4 O12 C9 #9 56 3 7 2 0.336 0.000 0.116
C9 C4 O12 N3 #3 2 3 7 56 -0.335 0.000 0.116
C7 N8 C10 H8 #25 1 40 2 28 25.004 -0.069 -0.005
C7 N8 H8 C10 #10 1 40 28 2 -23.651 -0.061 -0.005
C10 N8 H8 C7 #7 2 40 28 1 24.345 -0.065 -0.005
C4 C9 N5 C10 #10 3 2 34 2 -1.367 0.001 0.020
C4 C9 C10 N5 #5 3 2 2 34 1.407 0.001 0.020
N5 C9 C10 C4 #4 34 2 2 3 -1.405 0.001 0.020
N1 C10 N8 C9 #9 56 2 40 2 -1.694 0.001 0.020
N1 C10 C9 N8 #8 56 2 2 40 1.688 0.001 0.020
N8 C10 C9 N1 #1 40 2 2 56 -1.793 0.001 0.020
C2 N11 H111 H112 #27 57 56 36 36 -0.083 0.000 0.020
C2 N11 H112 H111 #26 57 56 36 36 0.083 0.000 0.020
H111 N11 H112 C2 #2 36 56 36 57 -0.077 0.000 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1840
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 56 57 56 3 0 0.407 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 H3 56 57 56 36 0 179.810 0.000 0.000 4.688 0.107
N1 C2 #2 N11 #11 H111 56 57 56 36 0 -179.891 0.000 0.000 4.688 0.107
N1 C2 #2 N11 #11 H112 56 57 56 36 0 0.010 0.107 0.000 4.688 0.107
N1 C10 #10 N8 #8 C7 56 2 40 1 0 -174.580 0.033 0.000 3.700 0.000
N1 C10 #10 N8 #8 H8 56 2 40 28 0 -23.233 0.576 0.000 3.700 0.000
N1 C10 #10 C9 #9 C4 56 2 2 3 0 0.197 0.000 0.000 12.000 0.000
N1 C10 #10 C9 #9 N5 56 2 2 34 0 178.558 0.008 0.000 12.000 0.000
C2 N1 #1 C10 #10 N8 57 56 2 40 0 -178.501 0.003 0.000 4.800 0.000
C2 N1 #1 C10 #10 C9 57 56 2 2 0 -0.418 0.000 0.000 4.800 0.000
C2 N3 #3 C4 #4 C9 57 56 3 2 2 -0.581 0.000 0.000 4.800 0.000
C2 N3 #3 C4 #4 O12 57 56 3 7 0 179.048 0.001 0.000 4.800 0.000
N3 C2 #2 N1 #1 C10 56 57 56 2 0 0.125 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 56 57 56 36 0 -178.087 0.005 0.000 4.688 0.107
N3 C2 #2 N11 #11 H111 56 57 56 36 0 0.013 0.107 0.000 4.688 0.107
N3 C2 #2 N11 #11 H112 56 57 56 36 0 179.915 0.000 0.000 4.688 0.107
N3 C4 #4 C9 #9 N5 56 3 2 34 1 -178.137 0.003 0.000 2.500 0.000
N3 C4 #4 C9 #9 C10 56 3 2 2 1 0.268 0.000 0.000 2.500 0.000
C4 N3 #3 C2 #2 N11 3 56 57 56 0 -179.499 0.000 0.000 6.000 0.000
C4 C9 #9 N5 #5 C6 3 2 34 1 2 -156.692 0.000 0.000 0.000 0.000
C4 C9 #9 N5 #5 H51 3 2 34 36 2 84.532 0.000 0.000 0.000 0.000
C4 C9 #9 N5 #5 H52 3 2 34 36 2 -31.496 0.000 0.000 0.000 0.000
C4 C9 #9 C10 #10 N8 3 2 2 40 0 178.167 0.012 0.000 12.000 0.000
N5 C6 #6 C7 #7 N8 34 1 1 40 0 49.202 0.023 0.000 0.000 0.300
N5 C6 #6 C7 #7 H71 34 1 1 5 0 -70.910 0.008 0.692 -0.530 0.278
N5 C6 #6 C7 #7 H72 34 1 1 5 0 169.627 0.008 0.692 -0.530 0.278
N5 C6 #6 C13 #13 O14 34 1 1 6 0 44.526 0.047 0.000 0.000 0.300
N5 C6 #6 C13 #13 C15 34 1 1 1 0 169.208 0.059 -0.647 0.550 0.590
N5 C6 #6 C13 #13 H13 34 1 1 5 0 -69.577 0.018 0.692 -0.530 0.278
N5 C9 #9 C4 #4 O12 34 2 3 7 1 2.232 0.004 0.000 2.500 0.000
N5 C9 #9 C10 #10 N8 34 2 2 40 0 -3.472 0.044 0.000 12.000 0.000
C6 N5 #5 C9 #9 C10 1 34 2 2 0 24.901 0.000 0.000 0.000 0.000
C6 C7 #7 N8 #8 C10 1 1 40 2 0 -31.495 0.115 0.000 0.000 0.250
C6 C7 #7 N8 #8 H8 1 1 40 28 0 176.322 0.002 0.000 0.000 0.250
C6 C13 #13 O14 #14 H14 1 1 6 21 0 178.407 0.001 0.000 0.270 0.237
C6 C13 #13 C15 #15 O16 1 1 1 6 0 43.770 0.329 -0.688 1.757 0.477
C6 C13 #13 C15 #15 C17 1 1 1 1 0 164.625 0.101 0.103 0.681 0.332
C6 C13 #13 C15 #15 H15 1 1 1 5 0 -74.343 -0.143 0.639 -0.630 0.264
C7 C6 #6 N5 #5 C9 1 1 34 2 0 -46.975 0.028 0.000 0.000 0.250
C7 C6 #6 N5 #5 H51 1 1 34 36 0 75.892 0.031 0.000 0.000 0.187
C7 C6 #6 N5 #5 H52 1 1 34 36 0 -172.955 0.006 0.000 0.000 0.187
C7 C6 #6 C13 #13 O14 1 1 1 6 0 -74.421 1.259 -0.688 1.757 0.477
C7 C6 #6 C13 #13 C15 1 1 1 1 0 50.261 0.508 0.103 0.681 0.332
C7 C6 #6 C13 #13 H13 1 1 1 5 0 171.476 0.003 0.639 -0.630 0.264
C7 N8 #8 C10 #10 C9 1 40 2 2 0 7.457 0.062 0.000 3.700 0.000
N8 C7 #7 C6 #6 C13 40 1 1 1 0 165.923 0.039 0.000 0.000 0.300
N8 C7 #7 C6 #6 H6 40 1 1 5 0 -67.327 0.011 0.000 0.000 0.300
N8 C10 #10 N1 #1 H1 40 2 56 36 0 -0.350 0.000 0.000 4.800 0.000
C9 C4 #4 N3 #3 H3 2 3 56 36 2 179.993 0.000 0.000 4.800 0.000
C9 N5 #5 C6 #6 C13 2 34 1 1 0 -168.871 0.021 0.000 0.000 0.250
C9 N5 #5 C6 #6 H6 2 34 1 5 0 72.407 0.025 0.000 0.000 0.250
C9 C10 #10 N1 #1 H1 2 2 56 36 0 177.733 0.008 0.000 4.800 0.000
C9 C10 #10 N8 #8 H8 2 2 40 28 0 158.804 0.344 0.000 3.756 -0.530
C10 N1 #1 C2 #2 N11 2 56 57 56 0 -179.969 0.000 0.000 6.000 0.000
C10 N8 #8 C7 #7 H71 2 40 1 5 0 89.871 0.124 0.000 0.000 0.250
C10 N8 #8 C7 #7 H72 2 40 1 5 0 -153.225 0.104 0.000 0.000 0.250
C10 C9 #9 C4 #4 O12 2 2 3 7 1 -179.363 0.000 0.362 1.978 0.000
C10 C9 #9 N5 #5 H51 2 2 34 36 0 -93.876 0.000 0.000 0.000 0.000
C10 C9 #9 N5 #5 H52 2 2 34 36 0 150.097 0.000 0.000 0.000 0.000
N11 C2 #2 N1 #1 H1 56 57 56 36 0 1.819 0.111 0.000 4.688 0.107
N11 C2 #2 N3 #3 H3 56 57 56 36 0 -0.096 0.107 0.000 4.688 0.107
O12 C4 #4 N3 #3 H3 7 3 56 36 0 -0.378 0.000 0.000 4.800 0.000
C13 C6 #6 N5 #5 H51 1 1 34 36 0 -46.004 0.024 0.000 0.000 0.187
C13 C6 #6 N5 #5 H52 1 1 34 36 0 65.149 0.003 0.000 0.000 0.187
C13 C6 #6 C7 #7 H71 1 1 1 5 0 45.812 0.253 0.639 -0.630 0.264
C13 C6 #6 C7 #7 H72 1 1 1 5 0 -73.651 -0.138 0.639 -0.630 0.264
C13 C15 #15 O16 #16 H16 1 1 6 21 0 167.930 0.035 0.000 0.270 0.237
C13 C15 #15 C17 #17 H171 1 1 1 5 0 -60.590 -0.002 0.639 -0.630 0.264
C13 C15 #15 C17 #17 H172 1 1 1 5 0 61.011 -0.007 0.639 -0.630 0.264
C13 C15 #15 C17 #17 H173 1 1 1 5 0 -178.456 0.000 0.639 -0.630 0.264
O14 C13 #13 C6 #6 H6 6 1 1 5 0 159.407 0.185 -0.654 1.072 0.279
O14 C13 #13 C15 #15 O16 6 1 1 6 0 164.871 0.245 0.408 1.397 0.961
O14 C13 #13 C15 #15 C17 6 1 1 1 0 -74.274 1.254 -0.688 1.757 0.477
O14 C13 #13 C15 #15 H15 6 1 1 5 0 46.758 0.050 -0.654 1.072 0.279
C15 C13 #13 C6 #6 H6 1 1 1 5 0 -75.911 -0.152 0.639 -0.630 0.264
C15 C13 #13 O14 #14 H14 1 1 6 21 0 53.469 0.181 0.000 0.270 0.237
O16 C15 #15 C13 #13 H13 6 1 1 5 0 -76.209 0.653 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H171 6 1 1 5 0 58.951 0.291 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H172 6 1 1 5 0 -179.449 0.000 -0.654 1.072 0.279
O16 C15 #15 C17 #17 H173 6 1 1 5 0 -58.915 0.291 -0.654 1.072 0.279
C17 C15 #15 C13 #13 H13 1 1 1 5 0 44.647 0.276 0.639 -0.630 0.264
C17 C15 #15 O16 #16 H16 1 1 6 21 0 45.664 0.170 0.000 0.270 0.237
H51 N5 #5 C6 #6 H6 36 34 1 5 0 -164.726 0.039 0.000 0.000 0.259
H52 N5 #5 C6 #6 H6 36 34 1 5 0 -53.573 0.007 0.000 0.000 0.259
H6 C6 #6 C7 #7 H71 5 1 1 5 0 172.561 -0.010 0.284 -1.386 0.314
H6 C6 #6 C7 #7 H72 5 1 1 5 0 53.098 -0.649 0.284 -1.386 0.314
H6 C6 #6 C13 #13 H13 5 1 1 5 0 45.304 -0.414 0.284 -1.386 0.314
H71 C7 #7 N8 #8 H8 5 1 40 28 0 -62.313 -0.075 0.000 -0.097 0.203
H72 C7 #7 N8 #8 H8 5 1 40 28 0 54.592 -0.060 0.000 -0.097 0.203
H13 C13 #13 O14 #14 H14 5 1 6 21 0 -67.067 0.192 0.596 -0.276 0.346
H13 C13 #13 C15 #15 H15 5 1 1 5 0 165.678 -0.038 0.284 -1.386 0.314
H15 C15 #15 O16 #16 H16 5 1 6 21 0 -72.797 0.172 0.596 -0.276 0.346
H15 C15 #15 C17 #17 H171 5 1 1 5 0 177.376 -0.001 0.284 -1.386 0.314
H15 C15 #15 C17 #17 H172 5 1 1 5 0 -61.023 -0.850 0.284 -1.386 0.314
H15 C15 #15 C17 #17 H173 5 1 1 5 0 59.510 -0.815 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.3755
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-69.408 23.812 56.761 -32.949 -97.332 4.112
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.750 1.886 3.068 -1.181 -65.510 3.846 0.068
N5 #5 N1 #1 3.662 -0.068 0.111 -0.178 41.744 3.791 0.071
N5 #5 C2 #2 4.202 -0.059 0.026 -0.084 -71.124 3.890 0.070
N5 #5 N3 #3 3.746 -0.071 0.083 -0.154 42.810 3.791 0.071
C6 #6 N1 #1 4.179 -0.054 0.021 -0.076 -32.377 3.819 0.068
C6 #6 C4 #4 3.847 -0.066 0.098 -0.164 28.887 3.961 0.068
C7 #7 N1 #1 3.705 -0.066 0.100 -0.166 -20.064 3.819 0.068
C7 #7 C4 #4 4.355 -0.053 0.020 -0.073 25.005 3.961 0.068
N8 #8 C2 #2 3.620 -0.051 0.173 -0.223 -70.769 3.890 0.070
N8 #8 N3 #3 4.128 -0.058 0.024 -0.081 59.377 3.791 0.071
N8 #8 C4 #4 3.743 -0.062 0.132 -0.194 -51.278 3.938 0.070
N8 #8 N5 #5 2.846 1.535 2.624 -1.088 56.722 3.890 0.072
C9 #9 C2 #2 2.761 3.124 4.700 -1.576 39.386 4.055 0.066
C9 #9 C7 #7 2.873 2.178 3.451 -1.273 11.650 4.075 0.067
C10 #10 N3 #3 2.767 2.412 3.743 -1.331 -30.627 3.975 0.064
C10 #10 C6 #6 2.829 2.573 3.976 -1.404 17.537 4.075 0.067
N11 #11 C4 #4 3.619 -0.056 0.146 -0.201 -58.960 3.846 0.068
N11 #11 C9 #9 4.095 -0.062 0.044 -0.106 -28.684 3.975 0.064
N11 #11 C10 #10 3.613 -0.027 0.212 -0.239 -26.484 3.975 0.064
O12 #12 N1 #1 3.967 -0.056 0.020 -0.076 38.620 3.592 0.073
O12 #12 C2 #2 3.512 -0.057 0.138 -0.195 -47.820 3.717 0.067
O12 #12 N5 #5 2.825 0.912 1.740 -0.828 37.482 3.717 0.070
O12 #12 C6 #6 4.294 -0.043 0.011 -0.054 -21.916 3.747 0.067
O12 #12 C10 #10 3.571 -0.029 0.193 -0.222 -15.799 3.916 0.061
C13 #13 N8 #8 3.873 -0.070 0.080 -0.150 -15.447 3.914 0.070
C13 #13 C9 #9 3.782 -0.046 0.170 -0.217 6.741 4.075 0.067
C13 #13 C10 #10 4.275 -0.061 0.036 -0.097 8.664 4.075 0.067
O14 #14 N5 #5 2.603 2.688 4.169 -1.481 48.447 3.742 0.071
O14 #14 C7 #7 3.089 0.260 0.756 -0.496 -19.915 3.771 0.068
O14 #14 N8 #8 4.254 -0.048 0.013 -0.061 45.601 3.742 0.071
O14 #14 C9 #9 3.901 -0.063 0.070 -0.133 -21.170 3.936 0.063
O14 #14 C10 #10 4.499 -0.041 0.011 -0.052 -20.006 3.936 0.063
C15 #15 N5 #5 3.869 -0.070 0.081 -0.151 -13.505 3.914 0.070
C15 #15 C7 #7 3.032 0.737 1.476 -0.739 8.353 3.938 0.068
C15 #15 N8 #8 4.472 -0.046 0.012 -0.058 -17.871 3.914 0.070
O16 #16 N5 #5 4.277 -0.047 0.012 -0.059 39.609 3.742 0.071
O16 #16 C6 #6 2.783 1.299 2.268 -0.969 -30.068 3.771 0.068
O16 #16 C7 #7 3.163 0.153 0.578 -0.426 -25.939 3.771 0.068
O16 #16 O14 #14 3.669 -0.073 0.051 -0.125 30.965 3.558 0.076
C17 #17 C6 #6 3.915 -0.068 0.073 -0.141 0.000 3.938 0.068
C17 #17 C7 #7 4.532 -0.043 0.011 -0.054 0.000 3.938 0.068
C17 #17 O14 #14 3.143 0.178 0.621 -0.443 0.000 3.771 0.068
H1 #18 N3 #3 3.209 -0.035 0.028 -0.063 -29.559 3.146 0.036
H1 #18 N8 #8 2.538 -0.017 0.024 -0.041 -37.642 2.602 0.017
H1 #18 C9 #9 3.247 -0.028 0.057 -0.085 12.589 3.403 0.031
H1 #18 N11 #11 2.493 0.252 0.578 -0.326 -42.608 3.146 0.036
H3 #19 N1 #1 3.239 -0.035 0.025 -0.059 -27.928 3.146 0.036
H3 #19 C9 #9 3.346 -0.031 0.039 -0.070 12.223 3.403 0.031
H3 #19 N11 #11 2.540 0.182 0.471 -0.289 -41.832 3.146 0.036
H3 #19 O12 #12 2.513 -0.018 0.013 -0.032 -24.926 2.443 0.019
H51 #20 C4 #4 2.968 -0.008 0.122 -0.131 33.373 3.299 0.033
H51 #20 C7 #7 2.805 0.041 0.223 -0.182 14.491 3.276 0.033
H51 #20 C10 #10 2.963 0.019 0.173 -0.154 14.990 3.403 0.031
H51 #20 C13 #13 2.468 0.486 0.900 -0.414 12.465 3.276 0.033
H51 #20 O14 #14 2.013 0.079 0.222 -0.142 -49.262 2.469 0.019
H52 #21 C4 #4 2.615 0.228 0.523 -0.296 37.793 3.299 0.033
H52 #21 C7 #7 3.433 -0.031 0.018 -0.049 11.875 3.276 0.033
H52 #21 C10 #10 3.239 -0.028 0.059 -0.086 13.733 3.403 0.031
H52 #21 O12 #12 2.508 -0.018 0.014 -0.032 -33.294 2.443 0.019
H52 #21 C13 #13 2.700 0.112 0.344 -0.232 11.412 3.276 0.033
H6 #22 N8 #8 2.823 0.208 0.477 -0.269 0.000 3.563 0.030
H6 #22 C9 #9 2.824 0.420 0.752 -0.331 0.000 3.793 0.025
H6 #22 C10 #10 3.093 0.103 0.288 -0.185 0.000 3.793 0.025
H6 #22 O14 #14 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035
H6 #22 C15 #15 2.988 0.081 0.269 -0.188 0.000 3.599 0.028
H6 #22 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H6 #22 H51 #20 2.944 -0.019 0.011 -0.030 0.000 2.792 0.021
H6 #22 H52 #21 2.393 0.025 0.141 -0.115 0.000 2.792 0.021
H71 #23 N5 #5 2.867 0.159 0.403 -0.244 0.000 3.563 0.030
H71 #23 C9 #9 3.294 0.017 0.140 -0.123 0.000 3.793 0.025
H71 #23 C10 #10 2.964 0.214 0.458 -0.243 0.000 3.793 0.025
H71 #23 C13 #13 2.758 0.327 0.642 -0.315 0.000 3.599 0.028
H71 #23 O14 #14 2.746 0.114 0.359 -0.245 0.000 3.325 0.035
H71 #23 C15 #15 3.141 0.015 0.151 -0.136 0.000 3.599 0.028
H71 #23 H51 #20 2.728 -0.021 0.028 -0.049 0.000 2.792 0.021
H71 #23 H6 #22 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H72 #24 N5 #5 3.488 -0.029 0.039 -0.068 0.000 3.563 0.030
H72 #24 C9 #9 3.852 -0.024 0.020 -0.044 0.000 3.793 0.025
H72 #24 C10 #10 3.311 0.013 0.132 -0.119 0.000 3.793 0.025
H72 #24 C13 #13 2.971 0.091 0.286 -0.195 0.000 3.599 0.028
H72 #24 C15 #15 2.852 0.195 0.449 -0.254 0.000 3.599 0.028
H72 #24 O16 #16 2.638 0.240 0.557 -0.317 0.000 3.325 0.035
H72 #24 H6 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022
H8 #25 N1 #1 2.548 0.172 0.455 -0.283 -31.430 3.146 0.036
H8 #25 C6 #6 3.424 -0.031 0.019 -0.050 14.426 3.276 0.033
H8 #25 C9 #9 3.266 -0.029 0.053 -0.082 11.128 3.403 0.031
H8 #25 H1 #18 2.343 -0.004 0.084 -0.088 24.975 2.614 0.022
H8 #25 H71 #23 2.471 0.002 0.096 -0.094 0.000 2.792 0.021
H8 #25 H72 #24 2.427 0.014 0.119 -0.105 0.000 2.792 0.021
H111 #26 N1 #1 3.271 -0.034 0.022 -0.056 -27.664 3.146 0.036
H111 #26 N3 #3 2.571 0.144 0.411 -0.267 -36.756 3.146 0.036
H111 #26 H3 #19 2.375 -0.009 0.072 -0.081 27.731 2.614 0.022
H112 #27 N1 #1 2.592 0.122 0.376 -0.253 -34.767 3.146 0.036
H112 #27 N3 #3 3.250 -0.034 0.024 -0.058 -29.193 3.146 0.036
H112 #27 H1 #18 2.325 0.000 0.092 -0.093 28.312 2.614 0.022
H13 #28 N5 #5 2.731 0.345 0.678 -0.333 0.000 3.563 0.030
H13 #28 C7 #7 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H13 #28 O16 #16 2.775 0.089 0.318 -0.228 0.000 3.325 0.035
H13 #28 C17 #17 2.672 0.497 0.883 -0.385 0.000 3.599 0.028
H13 #28 H51 #20 2.861 -0.021 0.015 -0.036 0.000 2.792 0.021
H13 #28 H52 #21 2.535 -0.009 0.070 -0.079 0.000 2.792 0.021
H13 #28 H6 #22 2.421 0.091 0.253 -0.163 0.000 2.970 0.022
H14 #29 N5 #5 3.528 -0.029 0.012 -0.041 -28.177 3.252 0.035
H14 #29 C6 #6 3.259 -0.033 0.035 -0.068 15.145 3.276 0.033
H14 #29 C15 #15 2.608 0.213 0.504 -0.290 10.494 3.276 0.033
H14 #29 C17 #17 2.766 0.063 0.261 -0.199 0.000 3.276 0.033
H14 #29 H13 #28 2.338 0.050 0.184 -0.134 0.000 2.792 0.021
H15 #30 C6 #6 2.951 0.106 0.310 -0.204 0.000 3.599 0.028
H15 #30 C7 #7 2.843 0.206 0.464 -0.259 0.000 3.599 0.028
H15 #30 O14 #14 2.663 0.205 0.503 -0.298 0.000 3.325 0.035
H15 #30 H71 #23 2.666 -0.004 0.083 -0.087 0.000 2.970 0.022
H15 #30 H72 #24 2.572 0.017 0.127 -0.110 0.000 2.970 0.022
H15 #30 H13 #28 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022
H15 #30 H14 #29 2.802 -0.021 0.020 -0.041 0.000 2.792 0.021
H16 #31 C13 #13 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033
H16 #31 C17 #17 2.472 0.475 0.884 -0.410 0.000 3.276 0.033
H16 #31 H15 #30 2.386 0.028 0.145 -0.118 0.000 2.792 0.021
H171 #32 C13 #13 2.805 0.254 0.536 -0.282 0.000 3.599 0.028
H171 #32 O14 #14 3.580 -0.030 0.014 -0.043 0.000 3.325 0.035
H171 #32 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035
H171 #32 H13 #28 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H171 #32 H15 #30 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022
H171 #32 H16 #31 2.775 -0.021 0.023 -0.044 0.000 2.792 0.021
H172 #33 C13 #13 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H172 #33 O14 #14 2.893 0.022 0.197 -0.175 0.000 3.325 0.035
H172 #33 O16 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H172 #33 H13 #28 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022
H172 #33 H14 #29 2.219 0.141 0.329 -0.188 0.000 2.792 0.021
H172 #33 H15 #30 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H173 #34 C13 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028
H173 #34 O16 #16 2.670 0.196 0.489 -0.293 0.000 3.325 0.035
H173 #34 H15 #30 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H173 #34 H16 #31 2.307 0.067 0.213 -0.146 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) 981051411
New Structure Name/Conformational Index: DIYPUW
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN C1 #2 CONN N1 #3 NC=O C2 #4 CR3R
C3 #5 CR3R H21 #6 HC H22 #7 HC H31 #8 HC
H32 #9 HC N1B #10 NC=O C2B #11 CR3R C3B #12 CR3R
H21B #13 HC H22B #14 HC H31B #15 HC H32B #16 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 22
C3 #5 22 H21 #6 5 H22 #7 5 H31 #8 5
H32 #9 5 N1B #10 10 C2B #11 22 C3B #12 22
H21B #13 5 H22B #14 5 H31B #15 5 H32B #16 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 H21 #6 0.000 H22 #7 0.000 H31 #8 0.000
H32 #9 0.000 N1B #10 0.000 C2B #11 0.000 C3B #12 0.000
H21B #13 0.000 H22B #14 0.000 H31B #15 0.000 H32B #16 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 C1 #2 0.690 N1 #3 -0.358 C2 #4 -0.051
C3 #5 -0.051 H21 #6 0.100 H22 #7 0.100 H31 #8 0.100
H32 #9 0.100 N1B #10 -0.358 C2B #11 -0.051 C3B #12 -0.051
H21B #13 0.100 H22B #14 0.100 H31B #15 0.100 H32B #16 0.100
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 22.27500
Bond Stretching 1.51970
Angle Bending 1.58163
Out-of-Plane Bending -8.05646
Stretch-Bend -0.95079
Bond Torsion
Rotatable Bonds 17.15794
Ring Bonds 2.80343
Total Torsion 19.96137
Nonbonded
vdW Repulsion 14.05247
vdW Attraction -8.45332
Net vdW 5.59915
Electrostatic 2.62040
RMS gradient = 2.54E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 7 3 0 1.230 1.222 0.008 0.057 12.950
C1 #2 N1 #3 3 10 0 1.403 1.369 0.034 0.458 5.829
C1 #2 N1B #10 3 10 0 1.403 1.369 0.034 0.456 5.829
N1 #3 C2 #4 10 22 0 1.435 1.418 0.017 0.102 4.970
N1 #3 C3 #5 10 22 0 1.435 1.418 0.017 0.102 4.970
C2 #4 C3 #5 22 22 0 1.484 1.499 -0.015 0.068 3.969
C2 #4 H21 #6 22 5 0 1.080 1.082 -0.002 0.001 5.191
C2 #4 H22 #7 22 5 0 1.082 1.082 0.000 0.000 5.191
C3 #5 H31 #8 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3 #5 H32 #9 22 5 0 1.082 1.082 0.000 0.000 5.191
N1B #10 C2B #11 10 22 0 1.435 1.418 0.017 0.102 4.970
N1B #10 C3B #12 10 22 0 1.435 1.418 0.017 0.102 4.970
C2B #11 C3B #12 22 22 0 1.484 1.499 -0.015 0.068 3.969
C2B #11 H21B #13 22 5 0 1.080 1.082 -0.002 0.001 5.191
C2B #11 H22B #14 22 5 0 1.082 1.082 0.000 0.000 5.191
C3B #12 H31B #15 22 5 0 1.080 1.082 -0.002 0.001 5.191
C3B #12 H32B #16 22 5 0 1.082 1.082 0.000 0.000 5.191
TOTAL BOND STRAIN ENERGY = 1.5197
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.700 127.152 -2.452 0.122 0.907
O1 C1 #2 N1B 7 3 10 0 124.697 127.152 -2.455 0.122 0.907
N1 C1 #2 N1B 10 3 10 0 110.603 114.923 -4.320 0.679 1.612
C1 N1 #3 C2 3 10 22 0 120.159 120.929 -0.770 0.013 0.975
C1 N1 #3 C3 3 10 22 0 120.161 120.929 -0.768 0.013 0.975
C2 N1 #3 C3 22 10 22 3 62.252 58.894 3.358 0.049 0.202
N1 C2 #4 C3 10 22 22 3 58.876 60.603 -1.727 0.012 0.184
N1 C2 #4 H21 10 22 5 0 113.308 113.806 -0.498 0.004 0.658
N1 C2 #4 H22 10 22 5 0 115.541 113.806 1.735 0.043 0.658
C3 C2 #4 H21 22 22 5 0 119.400 117.875 1.525 0.029 0.583
C3 C2 #4 H22 22 22 5 0 119.173 117.875 1.298 0.021 0.583
H21 C2 #4 H22 5 22 5 0 116.810 114.938 1.872 0.018 0.242
N1 C3 #5 C2 10 22 22 3 58.871 60.603 -1.732 0.012 0.184
N1 C3 #5 H31 10 22 5 0 113.304 113.806 -0.502 0.004 0.658
N1 C3 #5 H32 10 22 5 0 115.529 113.806 1.723 0.042 0.658
C2 C3 #5 H31 22 22 5 0 119.407 117.875 1.532 0.030 0.583
C2 C3 #5 H32 22 22 5 0 119.170 117.875 1.295 0.021 0.583
H31 C3 #5 H32 5 22 5 0 116.815 114.938 1.877 0.018 0.242
C1 N1B #10 C2B 3 10 22 0 120.163 120.929 -0.766 0.013 0.975
C1 N1B #10 C3B 3 10 22 0 120.161 120.929 -0.768 0.013 0.975
C2B N1B #10 C3B 22 10 22 3 62.255 58.894 3.361 0.049 0.202
N1B C2B #11 C3B 10 22 22 3 58.873 60.603 -1.730 0.012 0.184
N1B C2B #11 H21B 10 22 5 0 113.307 113.806 -0.499 0.004 0.658
N1B C2B #11 H22B 10 22 5 0 115.532 113.806 1.726 0.042 0.658
C3B C2B #11 H21B 22 22 5 0 119.408 117.875 1.533 0.030 0.583
C3B C2B #11 H22B 22 22 5 0 119.170 117.875 1.295 0.021 0.583
H21B C2B #11 H22B 5 22 5 0 116.811 114.938 1.873 0.018 0.242
N1B C3B #12 C2B 10 22 22 3 58.872 60.603 -1.731 0.012 0.184
N1B C3B #12 H31B 10 22 5 0 113.306 113.806 -0.500 0.004 0.658
N1B C3B #12 H32B 10 22 5 0 115.537 113.806 1.731 0.043 0.658
C2B C3B #12 H31B 22 22 5 0 119.399 117.875 1.524 0.029 0.583
C2B C3B #12 H32B 22 22 5 0 119.169 117.875 1.294 0.021 0.583
H31B C3B #12 H32B 5 22 5 0 116.817 114.938 1.879 0.018 0.242
TOTAL ANGLE STRAIN ENERGY = 1.5816
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #2 N1 7 3 10 0 124.700 -2.452 0.008 -0.038 0.771
N1 C1 #2 O1 10 3 7 0 124.700 -2.452 0.034 -0.074 0.353
O1 C1 #2 N1B 7 3 10 0 124.697 -2.455 0.008 -0.038 0.771
N1B C1 #2 O1 10 3 7 0 124.697 -2.455 0.034 -0.074 0.353
N1 C1 #2 N1B 10 3 10 0 110.603 -4.320 0.034 -0.389 1.050
N1B C1 #2 N1 10 3 10 0 110.603 -4.320 0.034 -0.389 1.050
C1 N1 #3 C2 3 10 22 0 120.159 -0.770 0.034 -0.020 0.300
C2 N1 #3 C1 22 10 3 0 120.159 -0.770 0.017 -0.010 0.300
C1 N1 #3 C3 3 10 22 0 120.161 -0.768 0.034 -0.020 0.300
C3 N1 #3 C1 22 10 3 0 120.161 -0.768 0.017 -0.010 0.300
C2 N1 #3 C3 22 10 22 5 62.252 3.358 0.017 0.043 0.300
C3 N1 #3 C2 22 10 22 5 62.252 3.358 0.017 0.044 0.300
N1 C2 #4 C3 10 22 22 5 58.876 -1.727 0.017 -0.022 0.300
C3 C2 #4 N1 22 22 10 5 58.876 -1.727 -0.015 0.020 0.300
N1 C2 #4 H21 10 22 5 0 113.308 -0.498 0.017 -0.006 0.300
H21 C2 #4 N1 5 22 10 0 113.308 -0.498 -0.002 0.000 0.100
N1 C2 #4 H22 10 22 5 0 115.541 1.735 0.017 0.022 0.300
H22 C2 #4 N1 5 22 10 0 115.541 1.735 0.000 0.000 0.100
C3 C2 #4 H21 22 22 5 0 119.400 1.525 -0.015 -0.006 0.108
H21 C2 #4 C3 5 22 22 0 119.400 1.525 -0.002 -0.001 0.181
C3 C2 #4 H22 22 22 5 0 119.173 1.298 -0.015 -0.005 0.108
H22 C2 #4 C3 5 22 22 0 119.173 1.298 0.000 0.000 0.181
H21 C2 #4 H22 5 22 5 0 116.810 1.872 -0.002 -0.002 0.254
H22 C2 #4 H21 5 22 5 0 116.810 1.872 0.000 0.000 0.254
N1 C3 #5 C2 10 22 22 5 58.871 -1.732 0.017 -0.022 0.300
C2 C3 #5 N1 22 22 10 5 58.871 -1.732 -0.015 0.020 0.300
N1 C3 #5 H31 10 22 5 0 113.304 -0.502 0.017 -0.007 0.300
H31 C3 #5 N1 5 22 10 0 113.304 -0.502 -0.002 0.000 0.100
N1 C3 #5 H32 10 22 5 0 115.529 1.723 0.017 0.022 0.300
H32 C3 #5 N1 5 22 10 0 115.529 1.723 0.000 0.000 0.100
C2 C3 #5 H31 22 22 5 0 119.407 1.532 -0.015 -0.006 0.108
H31 C3 #5 C2 5 22 22 0 119.407 1.532 -0.002 -0.001 0.181
C2 C3 #5 H32 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108
H32 C3 #5 C2 5 22 22 0 119.170 1.295 0.000 0.000 0.181
H31 C3 #5 H32 5 22 5 0 116.815 1.877 -0.002 -0.002 0.254
H32 C3 #5 H31 5 22 5 0 116.815 1.877 0.000 0.000 0.254
C1 N1B #10 C2B 3 10 22 0 120.163 -0.766 0.034 -0.020 0.300
C2B N1B #10 C1 22 10 3 0 120.163 -0.766 0.017 -0.010 0.300
C1 N1B #10 C3B 3 10 22 0 120.161 -0.768 0.034 -0.020 0.300
C3B N1B #10 C1 22 10 3 0 120.161 -0.768 0.017 -0.010 0.300
C2B N1B #10 C3B 22 10 22 5 62.255 3.361 0.017 0.043 0.300
C3B N1B #10 C2B 22 10 22 5 62.255 3.361 0.017 0.043 0.300
N1B C2B #11 C3B 10 22 22 5 58.873 -1.730 0.017 -0.022 0.300
C3B C2B #11 N1B 22 22 10 5 58.873 -1.730 -0.015 0.020 0.300
N1B C2B #11 H21B 10 22 5 0 113.307 -0.499 0.017 -0.006 0.300
H21B C2B #11 N1B 5 22 10 0 113.307 -0.499 -0.002 0.000 0.100
N1B C2B #11 H22B 10 22 5 0 115.532 1.726 0.017 0.022 0.300
H22B C2B #11 N1B 5 22 10 0 115.532 1.726 0.000 0.000 0.100
C3B C2B #11 H21B 22 22 5 0 119.408 1.533 -0.015 -0.006 0.108
H21B C2B #11 C3B 5 22 22 0 119.408 1.533 -0.002 -0.001 0.181
C3B C2B #11 H22B 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108
H22B C2B #11 C3B 5 22 22 0 119.170 1.295 0.000 0.000 0.181
H21B C2B #11 H22B 5 22 5 0 116.811 1.873 -0.002 -0.002 0.254
H22B C2B #11 H21B 5 22 5 0 116.811 1.873 0.000 0.000 0.254
N1B C3B #12 C2B 10 22 22 5 58.872 -1.731 0.017 -0.022 0.300
C2B C3B #12 N1B 22 22 10 5 58.872 -1.731 -0.015 0.020 0.300
N1B C3B #12 H31B 10 22 5 0 113.306 -0.500 0.017 -0.006 0.300
H31B C3B #12 N1B 5 22 10 0 113.306 -0.500 -0.002 0.000 0.100
N1B C3B #12 H32B 10 22 5 0 115.537 1.731 0.017 0.022 0.300
H32B C3B #12 N1B 5 22 10 0 115.537 1.731 0.000 0.000 0.100
C2B C3B #12 H31B 22 22 5 0 119.399 1.524 -0.015 -0.006 0.108
H31B C3B #12 C2B 5 22 22 0 119.399 1.524 -0.002 -0.001 0.181
C2B C3B #12 H32B 22 22 5 0 119.169 1.294 -0.015 -0.005 0.108
H32B C3B #12 C2B 5 22 22 0 119.169 1.294 0.000 0.000 0.181
H31B C3B #12 H32B 5 22 5 0 116.817 1.879 -0.002 -0.002 0.254
H32B C3B #12 H31B 5 22 5 0 116.817 1.879 0.000 0.000 0.254
TOTAL STRETCH-BEND STRAIN ENERGY = -0.9508
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N1B #10 7 3 10 10 0.000 0.000 0.113
O1 C1 N1B N1 #3 7 3 10 10 0.000 0.000 0.113
N1 C1 N1B O1 #1 10 3 10 7 0.000 0.000 0.113
C1 N1 C2 C3 #5 3 10 22 22 -55.968 -1.373 -0.020
C1 N1 C3 C2 #4 3 10 22 22 55.970 -1.373 -0.020
C2 N1 C3 C1 #2 22 10 22 3 -54.062 -1.281 -0.020
C1 N1B C2B C3B #12 3 10 22 22 -55.970 -1.373 -0.020
C1 N1B C3B C2B #11 3 10 22 22 55.969 -1.373 -0.020
C2B N1B C3B C1 #2 22 10 22 3 -54.058 -1.281 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -8.0565
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 7 3 10 22 0 -36.715 2.144 0.000 6.000 0.000
O1 C1 #2 N1 #3 C3 7 3 10 22 0 36.719 2.145 0.000 6.000 0.000
O1 C1 #2 N1B #10 C2B 7 3 10 22 0 -36.721 2.145 0.000 6.000 0.000
O1 C1 #2 N1B #10 C3B 7 3 10 22 0 36.718 2.145 0.000 6.000 0.000
C1 N1 #3 C2 #4 C3 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000
C1 N1 #3 C2 #4 H21 3 10 22 5 0 -138.093 0.000 0.000 0.000 0.000
C1 N1 #3 C2 #4 H22 3 10 22 5 0 0.512 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 C2 3 10 22 22 0 -110.540 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 H31 3 10 22 5 0 138.088 0.000 0.000 0.000 0.000
C1 N1 #3 C3 #5 H32 3 10 22 5 0 -0.507 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 C3B 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 H21B 3 10 22 5 0 -138.085 0.000 0.000 0.000 0.000
C1 N1B #10 C2B #11 H22B 3 10 22 5 0 0.512 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 C2B 3 10 22 22 0 -110.546 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 H31B 3 10 22 5 0 138.092 0.000 0.000 0.000 0.000
C1 N1B #10 C3B #12 H32B 3 10 22 5 0 -0.518 0.000 0.000 0.000 0.000
N1 C1 #2 N1B #10 C2B 10 3 10 22 0 143.282 2.145 0.000 6.000 0.000
N1 C1 #2 N1B #10 C3B 10 3 10 22 0 -143.280 2.145 0.000 6.000 0.000
N1 C2 #4 C3 #5 H31 10 22 22 5 0 100.959 0.182 0.000 0.000 0.236
N1 C2 #4 C3 #5 H32 10 22 22 5 0 -103.856 0.196 0.000 0.000 0.236
N1 C3 #5 C2 #4 H21 10 22 22 5 0 -100.970 0.182 0.000 0.000 0.236
N1 C3 #5 C2 #4 H22 10 22 22 5 0 103.872 0.196 0.000 0.000 0.236
C2 N1 #3 C1 #2 N1B 22 10 3 10 0 143.282 2.145 0.000 6.000 0.000
C2 N1 #3 C3 #5 H31 22 10 22 5 0 -111.372 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #5 H32 22 10 22 5 0 110.033 0.000 0.000 0.000 0.000
C3 N1 #3 C1 #2 N1B 22 10 3 10 0 -143.284 2.145 0.000 6.000 0.000
C3 N1 #3 C2 #4 H21 22 10 22 5 0 111.363 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #4 H22 22 10 22 5 0 -110.032 0.000 0.000 0.000 0.000
H21 C2 #4 C3 #5 H31 5 22 22 5 0 -0.011 0.236 0.000 0.000 0.236
H21 C2 #4 C3 #5 H32 5 22 22 5 0 155.174 0.086 0.000 0.000 0.236
H22 C2 #4 C3 #5 H31 5 22 22 5 0 -155.169 0.086 0.000 0.000 0.236
H22 C2 #4 C3 #5 H32 5 22 22 5 0 0.016 0.236 0.000 0.000 0.236
N1B C2B #11 C3B #12 H31B 10 22 22 5 0 100.967 0.182 0.000 0.000 0.236
N1B C2B #11 C3B #12 H32B 10 22 22 5 0 -103.867 0.196 0.000 0.000 0.236
N1B C3B #12 C2B #11 H21B 10 22 22 5 0 -100.965 0.182 0.000 0.000 0.236
N1B C3B #12 C2B #11 H22B 10 22 22 5 0 103.861 0.196 0.000 0.000 0.236
C2B N1B #10 C3B #12 H31B 22 10 22 5 0 -111.362 0.000 0.000 0.000 0.000
C2B N1B #10 C3B #12 H32B 22 10 22 5 0 110.028 0.000 0.000 0.000 0.000
C3B N1B #10 C2B #11 H21B 22 10 22 5 0 111.371 0.000 0.000 0.000 0.000
C3B N1B #10 C2B #11 H22B 22 10 22 5 0 -110.032 0.000 0.000 0.000 0.000
H21B C2B #11 C3B #12 H31B 5 22 22 5 0 0.003 0.236 0.000 0.000 0.236
H21B C2B #11 C3B #12 H32B 5 22 22 5 0 155.169 0.086 0.000 0.000 0.236
H22B C2B #11 C3B #12 H31B 5 22 22 5 0 -155.172 0.086 0.000 0.000 0.236
H22B C2B #11 C3B #12 H32B 5 22 22 5 0 -0.006 0.236 0.000 0.000 0.236
TOTAL TORSION STRAIN ENERGY = 19.9614
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
25.377 5.599 14.052 -8.453 2.620 17.158
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C3 #5 O1 #1 2.920 0.668 1.362 -0.695 2.437 3.776 0.066
H21 #6 C1 #2 3.293 -0.010 0.094 -0.104 5.141 3.633 0.027
H22 #7 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H22 #7 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H31 #8 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H31 #8 H21 #6 2.545 0.026 0.144 -0.118 0.960 2.970 0.022
H31 #8 H22 #7 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32 #9 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H32 #9 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H32 #9 H21 #6 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32 #9 H22 #7 2.539 0.028 0.148 -0.120 0.962 2.970 0.022
N1B #10 C2 #4 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
N1B #10 C3 #5 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
N1B #10 H22 #7 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
N1B #10 H32 #9 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
C2B #11 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C2B #11 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
C3B #12 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066
C3B #12 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070
H21B #13 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H22B #14 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H22B #14 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H22B #14 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
H31B #15 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027
H31B #15 H21B #13 2.545 0.026 0.144 -0.118 0.960 2.970 0.022
H31B #15 H22B #14 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32B #16 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036
H32B #16 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027
H32B #16 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030
H32B #16 H21B #13 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022
H32B #16 H22B #14 2.539 0.028 0.148 -0.120 0.962 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C 981051411
New Structure Name/Conformational Index: DIZPUX
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CR N1 #2 NR+ C1 #3 CR C2 #4 CR
C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR
C7 #9 C=C C8 #10 C=C C9 #11 C=OR C10 #12 CR
H11 #13 HNR+ H12 #14 HNR+ H1 #15 HC H21 #16 HC
H22 #17 HC H31 #18 HC H32 #19 HC H4 #20 HC
H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC
H7 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 N1 #2 34 C1 #3 1 C2 #4 1
C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1
C7 #9 2 C8 #10 2 C9 #11 3 C10 #12 1
H11 #13 36 H12 #14 36 H1 #15 5 H21 #16 5
H22 #17 5 H31 #18 5 H32 #19 5 H4 #20 5
H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5
H7 #25 5 H101 #26 5 H102 #27 5 H103 #28 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 1.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000
H11 #13 0.000 H12 #14 0.000 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H7 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 N1 #2 -0.906 C1 #3 0.641 C2 #4 0.000
C3 #5 0.000 C4 #6 0.503 C5 #7 0.000 C6 #8 0.138
C7 #9 -0.288 C8 #10 -0.124 C9 #11 0.495 C10 #12 0.061
H11 #13 0.450 H12 #14 0.450 H1 #15 0.000 H21 #16 0.000
H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H7 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 9.74057
Bond Stretching 2.00704
Angle Bending 9.80832
Out-of-Plane Bending 0.01556
Stretch-Bend 0.02090
Bond Torsion
Rotatable Bonds -1.06628
Ring Bonds 1.09061
Total Torsion 0.02433
Nonbonded
vdW Repulsion 44.39442
vdW Attraction -27.35201
Net vdW 17.04241
Electrostatic -19.17799
RMS gradient = 2.85E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C9 #11 7 3 0 1.230 1.222 0.008 0.061 12.950
N1 #2 C1 #3 34 1 0 1.502 1.480 0.022 0.128 3.844
N1 #2 C4 #6 34 1 0 1.490 1.480 0.010 0.027 3.844
N1 #2 H11 #13 34 36 0 1.029 1.028 0.001 0.000 6.163
N1 #2 H12 #14 34 36 0 1.029 1.028 0.001 0.000 6.163
C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.227 4.258
C1 #3 C8 #10 1 2 0 1.510 1.482 0.028 0.246 4.539
C1 #3 H1 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #4 C3 #5 1 1 0 1.528 1.508 0.020 0.118 4.258
C2 #4 H21 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C2 #4 H22 #17 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #5 C4 #6 1 1 0 1.520 1.508 0.012 0.047 4.258
C3 #5 H31 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #5 H32 #19 1 5 0 1.097 1.093 0.004 0.006 4.766
C4 #6 C5 #7 1 1 0 1.530 1.508 0.022 0.148 4.258
C4 #6 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.180 4.258
C5 #7 H51 #21 1 5 0 1.098 1.093 0.005 0.009 4.766
C5 #7 H52 #22 1 5 0 1.098 1.093 0.005 0.009 4.766
C6 #8 C7 #9 1 2 0 1.505 1.482 0.023 0.165 4.539
C6 #8 H61 #23 1 5 0 1.096 1.093 0.003 0.004 4.766
C6 #8 H62 #24 1 5 0 1.098 1.093 0.005 0.010 4.766
C7 #9 C8 #10 2 2 0 1.348 1.333 0.015 0.154 9.505
C7 #9 H7 #25 2 5 0 1.091 1.083 0.008 0.023 5.170
C8 #10 C9 #11 2 3 1 1.503 1.468 0.035 0.366 4.565
C9 #11 C10 #12 3 1 0 1.507 1.492 0.015 0.066 4.190
C10 #12 H101 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #12 H102 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #12 H103 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.0070
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C4 1 34 1 0 106.865 112.251 -5.386 0.569 0.862
C1 N1 #2 H11 1 34 36 0 108.662 111.206 -2.544 0.083 0.576
C1 N1 #2 H12 1 34 36 0 111.133 111.206 -0.073 0.000 0.576
C4 N1 #2 H11 1 34 36 0 110.349 111.206 -0.857 0.009 0.576
C4 N1 #2 H12 1 34 36 0 113.687 111.206 2.481 0.076 0.576
H11 N1 #2 H12 36 34 36 0 106.089 107.787 -1.698 0.037 0.578
N1 C1 #3 C2 34 1 1 0 103.340 106.493 -3.153 0.263 1.179
N1 C1 #3 C8 34 1 2 0 111.079 111.817 -0.738 0.013 1.066
N1 C1 #3 H1 34 1 5 0 105.485 106.224 -0.739 0.010 0.872
C2 C1 #3 C8 1 1 2 0 113.454 109.445 4.009 0.252 0.736
C2 C1 #3 H1 1 1 5 0 109.444 110.549 -1.105 0.017 0.636
C8 C1 #3 H1 2 1 5 0 113.293 110.292 3.001 0.122 0.632
C1 C2 #4 C3 1 1 1 0 106.735 109.608 -2.873 0.157 0.851
C1 C2 #4 H21 1 1 5 0 112.738 110.549 2.189 0.066 0.636
C1 C2 #4 H22 1 1 5 0 110.210 110.549 -0.339 0.002 0.636
C3 C2 #4 H21 1 1 5 0 111.393 110.549 0.844 0.010 0.636
C3 C2 #4 H22 1 1 5 0 109.507 110.549 -1.042 0.015 0.636
H21 C2 #4 H22 5 1 5 0 106.269 108.836 -2.567 0.076 0.516
C2 C3 #5 C4 1 1 1 0 106.126 109.608 -3.482 0.232 0.851
C2 C3 #5 H31 1 1 5 0 112.391 110.549 1.842 0.047 0.636
C2 C3 #5 H32 1 1 5 0 108.902 110.549 -1.647 0.038 0.636
C4 C3 #5 H31 1 1 5 0 113.037 110.549 2.488 0.085 0.636
C4 C3 #5 H32 1 1 5 0 109.536 110.549 -1.013 0.014 0.636
H31 C3 #5 H32 5 1 5 0 106.799 108.836 -2.037 0.048 0.516
N1 C4 #6 C3 34 1 1 0 102.690 106.493 -3.803 0.384 1.179
N1 C4 #6 C5 34 1 1 0 110.047 106.493 3.554 0.318 1.179
N1 C4 #6 H4 34 1 5 0 106.872 106.224 0.648 0.008 0.872
C3 C4 #6 C5 1 1 1 0 115.628 109.608 6.020 0.648 0.851
C3 C4 #6 H4 1 1 5 0 111.571 110.549 1.022 0.014 0.636
C5 C4 #6 H4 1 1 5 0 109.511 110.549 -1.038 0.015 0.636
C4 C5 #7 C6 1 1 1 0 117.621 109.608 8.013 1.131 0.851
C4 C5 #7 H51 1 1 5 0 107.614 110.549 -2.935 0.123 0.636
C4 C5 #7 H52 1 1 5 0 109.124 110.549 -1.425 0.029 0.636
C6 C5 #7 H51 1 1 5 0 107.117 110.549 -3.432 0.168 0.636
C6 C5 #7 H52 1 1 5 0 108.947 110.549 -1.602 0.036 0.636
H51 C5 #7 H52 5 1 5 0 105.770 108.836 -3.066 0.109 0.516
C5 C6 #8 C7 1 1 2 0 117.246 109.445 7.801 0.929 0.736
C5 C6 #8 H61 1 1 5 0 110.733 110.549 0.184 0.000 0.636
C5 C6 #8 H62 1 1 5 0 106.807 110.549 -3.742 0.200 0.636
C7 C6 #8 H61 2 1 5 0 108.921 110.292 -1.371 0.026 0.632
C7 C6 #8 H62 2 1 5 0 107.146 110.292 -3.146 0.140 0.632
H61 C6 #8 H62 5 1 5 0 105.240 108.836 -3.596 0.150 0.516
C6 C7 #9 C8 1 2 2 0 126.842 122.141 4.701 0.315 0.672
C6 C7 #9 H7 1 2 5 0 113.061 120.108 -7.047 0.509 0.446
C8 C7 #9 H7 2 2 5 0 120.081 121.004 -0.923 0.010 0.535
C1 C8 #10 C7 1 2 2 0 124.988 122.141 2.847 0.117 0.672
C1 C8 #10 C9 1 2 3 1 114.071 116.104 -2.033 0.064 0.698
C7 C8 #10 C9 2 2 3 1 120.932 111.297 9.635 1.035 0.545
O1 C9 #11 C8 7 3 2 1 118.135 122.623 -4.488 0.426 0.936
O1 C9 #11 C10 7 3 1 0 121.403 124.410 -3.007 0.190 0.938
C8 C9 #11 C10 2 3 1 1 120.448 116.853 3.595 0.305 1.106
C9 C10 #12 H101 3 1 5 0 109.103 108.385 0.718 0.007 0.650
C9 C10 #12 H102 3 1 5 0 109.986 108.385 1.601 0.036 0.650
C9 C10 #12 H103 3 1 5 0 110.505 108.385 2.120 0.063 0.650
H101 C10 #12 H102 5 1 5 0 108.808 108.836 -0.028 0.000 0.516
H101 C10 #12 H103 5 1 5 0 107.576 108.836 -1.260 0.018 0.516
H102 C10 #12 H103 5 1 5 0 110.798 108.836 1.962 0.043 0.516
TOTAL ANGLE STRAIN ENERGY = 9.8083
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C4 1 34 1 0 106.865 -5.386 0.022 -0.060 0.202
C4 N1 #2 C1 1 34 1 0 106.865 -5.386 0.010 -0.027 0.202
C1 N1 #2 H11 1 34 36 0 108.662 -2.544 0.022 -0.022 0.160
H11 N1 #2 C1 36 34 1 0 108.662 -2.544 0.001 0.000 -0.009
C1 N1 #2 H12 1 34 36 0 111.133 -0.073 0.022 -0.001 0.160
H12 N1 #2 C1 36 34 1 0 111.133 -0.073 0.001 0.000 -0.009
C4 N1 #2 H11 1 34 36 0 110.349 -0.857 0.010 -0.003 0.160
H11 N1 #2 C4 36 34 1 0 110.349 -0.857 0.001 0.000 -0.009
C4 N1 #2 H12 1 34 36 0 113.687 2.481 0.010 0.010 0.160
H12 N1 #2 C4 36 34 1 0 113.687 2.481 0.001 0.000 -0.009
H11 N1 #2 H12 36 34 36 0 106.089 -1.698 0.001 0.000 0.087
H12 N1 #2 H11 36 34 36 0 106.089 -1.698 0.001 0.000 0.087
N1 C1 #3 C2 34 1 1 0 103.340 -3.153 0.022 -0.076 0.436
C2 C1 #3 N1 1 1 34 0 103.340 -3.153 0.028 -0.052 0.236
N1 C1 #3 C8 34 1 2 0 111.079 -0.738 0.022 -0.012 0.300
C8 C1 #3 N1 2 1 34 0 111.079 -0.738 0.028 -0.016 0.300
N1 C1 #3 H1 34 1 5 0 105.485 -0.739 0.022 -0.014 0.342
H1 C1 #3 N1 5 1 34 0 105.485 -0.739 0.001 0.000 -0.003
C2 C1 #3 C8 1 1 2 0 113.454 4.009 0.028 0.038 0.136
C8 C1 #3 C2 2 1 1 0 113.454 4.009 0.028 0.056 0.197
C2 C1 #3 H1 1 1 5 0 109.444 -1.105 0.028 -0.018 0.227
H1 C1 #3 C2 5 1 1 0 109.444 -1.105 0.001 0.000 0.070
C8 C1 #3 H1 2 1 5 0 113.293 3.001 0.028 0.050 0.234
H1 C1 #3 C8 5 1 2 0 113.293 3.001 0.001 0.000 0.088
C1 C2 #4 C3 1 1 1 0 106.735 -2.873 0.028 -0.042 0.206
C3 C2 #4 C1 1 1 1 0 106.735 -2.873 0.020 -0.030 0.206
C1 C2 #4 H21 1 1 5 0 112.738 2.189 0.028 0.035 0.227
H21 C2 #4 C1 5 1 1 0 112.738 2.189 0.003 0.001 0.070
C1 C2 #4 H22 1 1 5 0 110.210 -0.339 0.028 -0.005 0.227
H22 C2 #4 C1 5 1 1 0 110.210 -0.339 0.004 0.000 0.070
C3 C2 #4 H21 1 1 5 0 111.393 0.844 0.020 0.010 0.227
H21 C2 #4 C3 5 1 1 0 111.393 0.844 0.003 0.000 0.070
C3 C2 #4 H22 1 1 5 0 109.507 -1.042 0.020 -0.012 0.227
H22 C2 #4 C3 5 1 1 0 109.507 -1.042 0.004 -0.001 0.070
H21 C2 #4 H22 5 1 5 0 106.269 -2.567 0.003 -0.002 0.115
H22 C2 #4 H21 5 1 5 0 106.269 -2.567 0.004 -0.003 0.115
C2 C3 #5 C4 1 1 1 0 106.126 -3.482 0.020 -0.036 0.206
C4 C3 #5 C2 1 1 1 0 106.126 -3.482 0.012 -0.023 0.206
C2 C3 #5 H31 1 1 5 0 112.391 1.842 0.020 0.021 0.227
H31 C3 #5 C2 5 1 1 0 112.391 1.842 0.002 0.000 0.070
C2 C3 #5 H32 1 1 5 0 108.902 -1.647 0.020 -0.019 0.227
H32 C3 #5 C2 5 1 1 0 108.902 -1.647 0.004 -0.001 0.070
C4 C3 #5 H31 1 1 5 0 113.037 2.488 0.012 0.018 0.227
H31 C3 #5 C4 5 1 1 0 113.037 2.488 0.002 0.001 0.070
C4 C3 #5 H32 1 1 5 0 109.536 -1.013 0.012 -0.007 0.227
H32 C3 #5 C4 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070
H31 C3 #5 H32 5 1 5 0 106.799 -2.037 0.002 -0.001 0.115
H32 C3 #5 H31 5 1 5 0 106.799 -2.037 0.004 -0.003 0.115
N1 C4 #6 C3 34 1 1 0 102.690 -3.803 0.010 -0.042 0.436
C3 C4 #6 N1 1 1 34 0 102.690 -3.803 0.012 -0.028 0.236
N1 C4 #6 C5 34 1 1 0 110.047 3.554 0.010 0.039 0.436
C5 C4 #6 N1 1 1 34 0 110.047 3.554 0.022 0.047 0.236
N1 C4 #6 H4 34 1 5 0 106.872 0.648 0.010 0.006 0.342
H4 C4 #6 N1 5 1 34 0 106.872 0.648 0.002 0.000 -0.003
C3 C4 #6 C5 1 1 1 0 115.628 6.020 0.012 0.039 0.206
C5 C4 #6 C3 1 1 1 0 115.628 6.020 0.022 0.070 0.206
C3 C4 #6 H4 1 1 5 0 111.571 1.022 0.012 0.007 0.227
H4 C4 #6 C3 5 1 1 0 111.571 1.022 0.002 0.000 0.070
C5 C4 #6 H4 1 1 5 0 109.511 -1.038 0.022 -0.013 0.227
H4 C4 #6 C5 5 1 1 0 109.511 -1.038 0.002 0.000 0.070
C4 C5 #7 C6 1 1 1 0 117.621 8.013 0.022 0.093 0.206
C6 C5 #7 C4 1 1 1 0 117.621 8.013 0.025 0.103 0.206
C4 C5 #7 H51 1 1 5 0 107.614 -2.935 0.022 -0.038 0.227
H51 C5 #7 C4 5 1 1 0 107.614 -2.935 0.005 -0.003 0.070
C4 C5 #7 H52 1 1 5 0 109.124 -1.425 0.022 -0.018 0.227
H52 C5 #7 C4 5 1 1 0 109.124 -1.425 0.005 -0.001 0.070
C6 C5 #7 H51 1 1 5 0 107.117 -3.432 0.025 -0.049 0.227
H51 C5 #7 C6 5 1 1 0 107.117 -3.432 0.005 -0.003 0.070
C6 C5 #7 H52 1 1 5 0 108.947 -1.602 0.025 -0.023 0.227
H52 C5 #7 C6 5 1 1 0 108.947 -1.602 0.005 -0.001 0.070
H51 C5 #7 H52 5 1 5 0 105.770 -3.066 0.005 -0.004 0.115
H52 C5 #7 H51 5 1 5 0 105.770 -3.066 0.005 -0.005 0.115
C5 C6 #8 C7 1 1 2 0 117.246 7.801 0.025 0.066 0.136
C7 C6 #8 C5 2 1 1 0 117.246 7.801 0.023 0.089 0.197
C5 C6 #8 H61 1 1 5 0 110.733 0.184 0.025 0.003 0.227
H61 C6 #8 C5 5 1 1 0 110.733 0.184 0.003 0.000 0.070
C5 C6 #8 H62 1 1 5 0 106.807 -3.742 0.025 -0.053 0.227
H62 C6 #8 C5 5 1 1 0 106.807 -3.742 0.005 -0.004 0.070
C7 C6 #8 H61 2 1 5 0 108.921 -1.371 0.023 -0.019 0.234
H61 C6 #8 C7 5 1 2 0 108.921 -1.371 0.003 -0.001 0.088
C7 C6 #8 H62 2 1 5 0 107.146 -3.146 0.023 -0.042 0.234
H62 C6 #8 C7 5 1 2 0 107.146 -3.146 0.005 -0.004 0.088
H61 C6 #8 H62 5 1 5 0 105.240 -3.596 0.003 -0.003 0.115
H62 C6 #8 H61 5 1 5 0 105.240 -3.596 0.005 -0.006 0.115
C6 C7 #9 C8 1 2 2 0 126.842 4.701 0.023 0.055 0.203
C8 C7 #9 C6 2 2 1 0 126.842 4.701 0.015 0.037 0.207
C6 C7 #9 H7 1 2 5 0 113.061 -7.047 0.023 -0.087 0.215
H7 C7 #9 C6 5 2 1 0 113.061 -7.047 0.008 -0.018 0.128
C8 C7 #9 H7 2 2 5 0 120.081 -0.923 0.015 -0.007 0.207
H7 C7 #9 C8 5 2 2 0 120.081 -0.923 0.008 -0.003 0.157
C1 C8 #10 C7 1 2 2 0 124.988 2.847 0.028 0.041 0.203
C7 C8 #10 C1 2 2 1 0 124.988 2.847 0.015 0.023 0.207
C1 C8 #10 C9 1 2 3 2 114.071 -2.033 0.028 -0.035 0.244
C9 C8 #10 C1 3 2 1 2 114.071 -2.033 0.035 -0.052 0.292
C7 C8 #10 C9 2 2 3 2 120.932 9.635 0.015 0.057 0.155
C9 C8 #10 C7 3 2 2 2 120.932 9.635 0.035 0.094 0.112
O1 C9 #11 C8 7 3 2 1 118.135 -4.488 0.008 -0.073 0.794
C8 C9 #11 O1 2 3 7 1 118.135 -4.488 0.035 -0.083 0.214
O1 C9 #11 C10 7 3 1 0 121.403 -3.007 0.008 -0.053 0.856
C10 C9 #11 O1 1 3 7 0 121.403 -3.007 0.015 -0.017 0.154
C8 C9 #11 C10 2 3 1 2 120.448 3.595 0.035 0.128 0.409
C10 C9 #11 C8 1 3 2 2 120.448 3.595 0.015 0.033 0.246
C9 C10 #12 H101 3 1 5 0 109.103 0.718 0.015 0.004 0.157
H101 C10 #12 C9 5 1 3 0 109.103 0.718 0.001 0.000 0.115
C9 C10 #12 H102 3 1 5 0 109.986 1.601 0.015 0.009 0.157
H102 C10 #12 C9 5 1 3 0 109.986 1.601 0.000 0.000 0.115
C9 C10 #12 H103 3 1 5 0 110.505 2.120 0.015 0.013 0.157
H103 C10 #12 C9 5 1 3 0 110.505 2.120 0.000 0.000 0.115
H101 C10 #12 H102 5 1 5 0 108.808 -0.028 0.001 0.000 0.115
H102 C10 #12 H101 5 1 5 0 108.808 -0.028 0.000 0.000 0.115
H101 C10 #12 H103 5 1 5 0 107.576 -1.260 0.001 0.000 0.115
H103 C10 #12 H101 5 1 5 0 107.576 -1.260 0.000 0.000 0.115
H102 C10 #12 H103 5 1 5 0 110.798 1.962 0.000 0.000 0.115
H103 C10 #12 H102 5 1 5 0 110.798 1.962 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0209
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C6 C7 C8 H7 #25 1 2 2 5 1.348 0.001 0.013
C6 C7 H7 C8 #10 1 2 5 2 -1.172 0.000 0.013
C8 C7 H7 C6 #8 2 2 5 1 1.247 0.000 0.013
C1 C8 C7 C9 #11 1 2 2 3 0.949 0.001 0.026
C1 C8 C9 C7 #9 1 2 3 2 -0.852 0.000 0.026
C7 C8 C9 C1 #3 2 2 3 1 0.907 0.000 0.026
O1 C9 C8 C10 #12 7 3 2 1 1.166 0.004 0.138
O1 C9 C10 C8 #10 7 3 1 2 -1.205 0.004 0.138
C8 C9 C10 O1 #1 2 3 1 7 1.193 0.004 0.138
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0156
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C9 #11 C8 #10 C1 7 3 2 1 1 16.123 -0.501 -0.401 2.028 -0.318
O1 C9 #11 C8 #10 C7 7 3 2 2 1 -162.884 0.179 0.362 1.978 0.000
O1 C9 #11 C10 #12 H101 7 3 1 5 0 -15.820 0.800 0.659 -1.407 0.308
O1 C9 #11 C10 #12 H102 7 3 1 5 0 103.456 -0.824 0.659 -1.407 0.308
O1 C9 #11 C10 #12 H103 7 3 1 5 0 -133.901 -0.360 0.659 -1.407 0.308
N1 C1 #3 C2 #4 C3 34 1 1 1 5 -14.334 1.446 0.200 -0.800 1.500
N1 C1 #3 C2 #4 H21 34 1 1 5 0 -136.950 0.073 0.692 -0.530 0.278
N1 C1 #3 C2 #4 H22 34 1 1 5 0 104.499 -0.003 0.692 -0.530 0.278
N1 C1 #3 C8 #10 C7 34 1 2 2 0 56.868 -0.004 0.000 0.000 -0.650
N1 C1 #3 C8 #10 C9 34 1 2 3 2 -122.092 0.000 0.000 0.000 0.000
N1 C4 #6 C3 #5 C2 34 1 1 1 5 28.488 0.815 0.200 -0.800 1.500
N1 C4 #6 C3 #5 H31 34 1 1 5 0 152.118 0.048 0.692 -0.530 0.278
N1 C4 #6 C3 #5 H32 34 1 1 5 0 -88.926 -0.046 0.692 -0.530 0.278
N1 C4 #6 C5 #7 C6 34 1 1 1 0 -70.409 0.099 -0.647 0.550 0.590
N1 C4 #6 C5 #7 H51 34 1 1 5 0 168.616 0.010 0.692 -0.530 0.278
N1 C4 #6 C5 #7 H52 34 1 1 5 0 54.293 0.205 0.692 -0.530 0.278
C1 N1 #2 C4 #6 C3 1 34 1 1 5 -38.719 0.055 0.000 0.000 0.198
C1 N1 #2 C4 #6 C5 1 34 1 1 0 84.931 0.092 0.000 0.000 0.250
C1 N1 #2 C4 #6 H4 1 34 1 5 0 -156.241 0.084 0.000 0.000 0.247
C1 C2 #4 C3 #5 C4 1 1 1 1 5 -8.735 1.199 0.144 -0.547 1.126
C1 C2 #4 C3 #5 H31 1 1 1 5 0 -132.770 -0.001 0.639 -0.630 0.264
C1 C2 #4 C3 #5 H32 1 1 1 5 0 109.101 -0.105 0.639 -0.630 0.264
C1 C8 #10 C7 #9 C6 1 2 2 1 0 1.091 -0.399 -0.403 12.000 0.000
C1 C8 #10 C7 #9 H7 1 2 2 5 0 179.533 0.001 0.000 12.000 0.000
C1 C8 #10 C9 #11 C10 1 2 3 1 1 -165.230 0.209 0.136 1.798 0.630
C2 C1 #3 N1 #2 C4 1 1 34 1 5 33.174 0.083 0.000 0.000 0.198
C2 C1 #3 N1 #2 H11 1 1 34 36 0 -85.898 0.074 0.000 0.000 0.187
C2 C1 #3 N1 #2 H12 1 1 34 36 0 157.733 0.057 0.000 0.000 0.187
C2 C1 #3 C8 #10 C7 1 1 2 2 0 -59.031 -0.173 -0.494 0.274 -0.630
C2 C1 #3 C8 #10 C9 1 1 2 3 2 122.009 0.000 0.000 0.000 0.000
C2 C3 #5 C4 #6 C5 1 1 1 1 0 -91.362 0.909 0.103 0.681 0.332
C2 C3 #5 C4 #6 H4 1 1 1 5 0 142.625 0.015 0.639 -0.630 0.264
C3 C2 #4 C1 #3 C8 1 1 1 2 0 106.050 0.807 -0.295 0.438 0.584
C3 C2 #4 C1 #3 H1 1 1 1 5 0 -126.340 -0.022 0.639 -0.630 0.264
C3 C4 #6 N1 #2 H11 1 1 34 36 0 79.254 0.044 0.000 0.000 0.187
C3 C4 #6 N1 #2 H12 1 1 34 36 0 -161.702 0.040 0.000 0.000 0.187
C3 C4 #6 C5 #7 C6 1 1 1 1 0 45.338 0.479 0.103 0.681 0.332
C3 C4 #6 C5 #7 H51 1 1 1 5 0 -75.636 -0.151 0.639 -0.630 0.264
C3 C4 #6 C5 #7 H52 1 1 1 5 0 170.040 0.004 0.639 -0.630 0.264
C4 N1 #2 C1 #3 C8 1 34 1 2 0 -88.817 0.117 0.000 0.000 0.250
C4 N1 #2 C1 #3 H1 1 34 1 5 0 148.053 0.136 0.000 0.000 0.247
C4 C3 #5 C2 #4 H21 1 1 1 5 0 114.718 -0.075 0.639 -0.630 0.264
C4 C3 #5 C2 #4 H22 1 1 1 5 0 -128.025 -0.016 0.639 -0.630 0.264
C4 C5 #7 C6 #8 C7 1 1 1 2 0 60.409 0.111 -0.295 0.438 0.584
C4 C5 #7 C6 #8 H61 1 1 1 5 0 -65.387 -0.063 0.639 -0.630 0.264
C4 C5 #7 C6 #8 H62 1 1 1 5 0 -179.463 0.000 0.639 -0.630 0.264
C5 C4 #6 N1 #2 H11 1 1 34 36 0 -157.096 0.060 0.000 0.000 0.187
C5 C4 #6 N1 #2 H12 1 1 34 36 0 -38.052 0.055 0.000 0.000 0.187
C5 C4 #6 C3 #5 H31 1 1 1 5 0 32.269 0.526 0.639 -0.630 0.264
C5 C4 #6 C3 #5 H32 1 1 1 5 0 151.224 0.017 0.639 -0.630 0.264
C5 C6 #8 C7 #9 C8 1 1 2 2 0 -45.142 -0.374 -0.494 0.274 -0.630
C5 C6 #8 C7 #9 H7 1 1 2 5 0 136.323 0.307 0.075 0.000 0.358
C6 C5 #7 C4 #6 H4 1 1 1 5 0 172.393 0.002 0.639 -0.630 0.264
C6 C7 #9 C8 #10 C9 1 2 2 3 0 179.984 0.000 0.000 12.000 0.000
C7 C6 #8 C5 #7 H51 2 1 1 5 0 -178.359 0.000 0.321 -0.411 0.144
C7 C6 #8 C5 #7 H52 2 1 1 5 0 -64.381 -0.102 0.321 -0.411 0.144
C7 C8 #10 C1 #3 H1 2 2 1 5 0 175.388 -0.010 0.501 -0.410 -0.535
C7 C8 #10 C9 #11 C10 2 2 3 1 1 15.763 -0.613 -0.325 1.553 -0.487
C8 C1 #3 N1 #2 H11 2 1 34 36 0 152.111 0.111 0.000 0.000 0.250
C8 C1 #3 N1 #2 H12 2 1 34 36 0 35.742 0.088 0.000 0.000 0.250
C8 C1 #3 C2 #4 H21 2 1 1 5 0 -16.565 0.400 0.321 -0.411 0.144
C8 C1 #3 C2 #4 H22 2 1 1 5 0 -135.117 -0.035 0.321 -0.411 0.144
C8 C7 #9 C6 #8 H61 2 2 1 5 0 81.546 -0.267 0.501 -0.410 -0.535
C8 C7 #9 C6 #8 H62 2 2 1 5 0 -165.091 -0.096 0.501 -0.410 -0.535
C8 C9 #11 C10 #12 H101 2 3 1 5 2 165.578 0.016 0.000 0.000 0.115
C8 C9 #11 C10 #12 H102 2 3 1 5 2 -75.146 0.017 0.000 0.000 0.115
C8 C9 #11 C10 #12 H103 2 3 1 5 2 47.497 0.012 0.000 0.000 0.115
C9 C8 #10 C1 #3 H1 3 2 1 5 2 -3.572 -0.107 0.000 0.000 -0.108
C9 C8 #10 C7 #9 H7 3 2 2 5 0 -1.574 0.009 0.000 12.000 0.000
H11 N1 #2 C1 #3 H1 36 34 1 5 0 28.981 0.136 0.000 0.000 0.259
H11 N1 #2 C4 #6 H4 36 34 1 5 0 -38.268 0.075 0.000 0.000 0.259
H12 N1 #2 C1 #3 H1 36 34 1 5 0 -87.388 0.112 0.000 0.000 0.259
H12 N1 #2 C4 #6 H4 36 34 1 5 0 80.776 0.069 0.000 0.000 0.259
H1 C1 #3 C2 #4 H21 5 1 1 5 0 111.045 -0.819 0.284 -1.386 0.314
H1 C1 #3 C2 #4 H22 5 1 1 5 0 -7.507 0.561 0.284 -1.386 0.314
H21 C2 #4 C3 #5 H31 5 1 1 5 0 -9.316 0.541 0.284 -1.386 0.314
H21 C2 #4 C3 #5 H32 5 1 1 5 0 -127.446 -0.516 0.284 -1.386 0.314
H22 C2 #4 C3 #5 H31 5 1 1 5 0 107.940 -0.873 0.284 -1.386 0.314
H22 C2 #4 C3 #5 H32 5 1 1 5 0 -10.189 0.531 0.284 -1.386 0.314
H31 C3 #5 C4 #6 H4 5 1 1 5 0 -93.745 -1.060 0.284 -1.386 0.314
H32 C3 #5 C4 #6 H4 5 1 1 5 0 25.211 0.215 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H51 5 1 1 5 0 51.419 -0.601 0.284 -1.386 0.314
H4 C4 #6 C5 #7 H52 5 1 1 5 0 -62.905 -0.890 0.284 -1.386 0.314
H51 C5 #7 C6 #8 H61 5 1 1 5 0 55.845 -0.724 0.284 -1.386 0.314
H51 C5 #7 C6 #8 H62 5 1 1 5 0 -58.230 -0.784 0.284 -1.386 0.314
H52 C5 #7 C6 #8 H61 5 1 1 5 0 169.823 -0.019 0.284 -1.386 0.314
H52 C5 #7 C6 #8 H62 5 1 1 5 0 55.748 -0.721 0.284 -1.386 0.314
H61 C6 #8 C7 #9 H7 5 1 2 5 0 -96.989 -0.313 -0.523 -0.228 0.208
H62 C6 #8 C7 #9 H7 5 1 2 5 0 16.374 -0.358 -0.523 -0.228 0.208
TOTAL TORSION STRAIN ENERGY = 0.0243
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-3.202 17.042 44.394 -27.352 -19.178 -1.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #2 O1 #1 3.743 -0.070 0.064 -0.133 45.206 3.717 0.070
C1 #3 O1 #1 2.736 1.450 2.467 -1.017 -32.670 3.747 0.067
C2 #4 O1 #1 3.970 -0.060 0.031 -0.091 0.000 3.747 0.067
C5 #7 C1 #3 3.126 0.459 1.065 -0.606 0.000 3.938 0.068
C5 #7 C2 #4 3.309 0.145 0.565 -0.420 0.000 3.938 0.068
C6 #8 N1 #2 3.178 0.317 0.857 -0.540 -9.659 3.914 0.070
C6 #8 C1 #3 3.117 0.482 1.100 -0.618 6.969 3.938 0.068
C6 #8 C2 #4 3.250 0.222 0.694 -0.472 0.000 3.938 0.068
C6 #8 C3 #5 3.084 0.571 1.233 -0.662 0.000 3.938 0.068
C7 #9 O1 #1 3.552 -0.024 0.206 -0.230 11.359 3.916 0.061
C7 #9 N1 #2 3.076 0.907 1.719 -0.813 20.800 4.055 0.068
C7 #9 C2 #4 3.160 0.652 1.344 -0.692 0.000 4.075 0.067
C7 #9 C3 #5 3.637 -0.005 0.274 -0.279 0.000 4.075 0.067
C7 #9 C4 #6 3.230 0.463 1.064 -0.601 -11.009 4.075 0.067
C8 #10 C3 #5 3.439 0.128 0.529 -0.401 0.000 4.075 0.067
C8 #10 C4 #6 3.174 0.609 1.281 -0.673 -4.811 4.075 0.067
C8 #10 C5 #7 3.168 0.625 1.306 -0.680 0.000 4.075 0.067
C9 #11 N1 #2 3.603 -0.037 0.212 -0.249 -30.550 3.938 0.070
C9 #11 C2 #4 3.660 -0.044 0.183 -0.227 0.000 3.961 0.068
C9 #11 C4 #6 4.578 -0.042 0.010 -0.052 17.849 3.961 0.068
C9 #11 C6 #8 3.919 -0.068 0.078 -0.145 4.290 3.961 0.068
C10 #12 C1 #3 3.919 -0.068 0.072 -0.140 2.454 3.938 0.068
C10 #12 C6 #8 4.471 -0.046 0.013 -0.059 0.619 3.938 0.068
C10 #12 C7 #9 2.982 1.416 2.419 -1.003 -1.444 4.075 0.067
H11 #13 C2 #4 2.784 0.052 0.242 -0.190 0.000 3.276 0.033
H11 #13 C3 #5 2.713 0.101 0.326 -0.225 0.000 3.276 0.033
H11 #13 C5 #7 3.344 -0.032 0.025 -0.058 0.000 3.276 0.033
H11 #13 C8 #10 3.317 -0.031 0.043 -0.074 -4.121 3.403 0.031
H12 #14 C2 #4 3.282 -0.033 0.032 -0.065 0.000 3.276 0.033
H12 #14 C3 #5 3.278 -0.033 0.033 -0.066 0.000 3.276 0.033
H12 #14 C5 #7 2.592 0.237 0.539 -0.302 0.000 3.276 0.033
H12 #14 C6 #8 3.287 -0.033 0.032 -0.065 6.189 3.276 0.033
H12 #14 C7 #9 3.034 -0.002 0.130 -0.132 -13.962 3.403 0.031
H12 #14 C8 #10 2.559 0.471 0.868 -0.397 -5.318 3.403 0.031
H12 #14 C9 #11 3.499 -0.029 0.015 -0.044 20.823 3.299 0.033
H1 #15 O1 #1 2.280 1.379 2.136 -0.757 0.000 3.280 0.036
H1 #15 C3 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028
H1 #15 C4 #6 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028
H1 #15 C7 #9 3.437 -0.009 0.084 -0.093 0.000 3.793 0.025
H1 #15 C9 #11 2.583 0.819 1.316 -0.498 0.000 3.633 0.027
H1 #15 H11 #13 2.184 0.181 0.388 -0.208 0.000 2.792 0.021
H1 #15 H12 #14 2.574 -0.013 0.059 -0.072 0.000 2.792 0.021
H21 #16 N1 #2 3.261 -0.016 0.090 -0.106 0.000 3.563 0.030
H21 #16 C4 #6 3.153 0.011 0.144 -0.133 0.000 3.599 0.028
H21 #16 C5 #7 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028
H21 #16 C6 #8 3.106 0.026 0.172 -0.146 0.000 3.599 0.028
H21 #16 C7 #9 2.977 0.200 0.436 -0.236 0.000 3.793 0.025
H21 #16 C8 #10 2.610 1.041 1.589 -0.548 0.000 3.793 0.025
H21 #16 C9 #11 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027
H21 #16 H1 #15 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022
H22 #17 N1 #2 3.011 0.055 0.233 -0.178 0.000 3.563 0.030
H22 #17 C4 #6 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028
H22 #17 C8 #10 3.366 0.001 0.108 -0.107 0.000 3.793 0.025
H22 #17 H1 #15 2.283 0.240 0.477 -0.237 0.000 2.970 0.022
H31 #18 N1 #2 3.301 -0.020 0.078 -0.098 0.000 3.563 0.030
H31 #18 C1 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028
H31 #18 C5 #7 2.717 0.400 0.746 -0.346 0.000 3.599 0.028
H31 #18 C6 #8 2.999 0.074 0.257 -0.184 0.000 3.599 0.028
H31 #18 C7 #9 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025
H31 #18 C8 #10 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H31 #18 H21 #16 2.351 0.154 0.350 -0.197 0.000 2.970 0.022
H31 #18 H22 #17 2.842 -0.020 0.038 -0.057 0.000 2.970 0.022
H32 #19 N1 #2 2.834 0.195 0.458 -0.263 0.000 3.563 0.030
H32 #19 C1 #3 3.106 0.025 0.172 -0.146 0.000 3.599 0.028
H32 #19 C5 #7 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028
H32 #19 H11 #13 2.796 -0.021 0.021 -0.042 0.000 2.792 0.021
H32 #19 H21 #16 2.936 -0.022 0.025 -0.047 0.000 2.970 0.022
H32 #19 H22 #17 2.257 0.281 0.536 -0.255 0.000 2.970 0.022
H4 #20 C1 #3 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H4 #20 C2 #4 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028
H4 #20 C6 #8 3.534 -0.028 0.035 -0.063 0.000 3.599 0.028
H4 #20 H11 #13 2.265 0.097 0.262 -0.164 0.000 2.792 0.021
H4 #20 H12 #14 2.570 -0.013 0.060 -0.073 0.000 2.792 0.021
H4 #20 H31 #18 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022
H4 #20 H32 #19 2.334 0.172 0.379 -0.206 0.000 2.970 0.022
H51 #21 N1 #2 3.400 -0.027 0.054 -0.081 0.000 3.563 0.030
H51 #21 C3 #5 2.935 0.117 0.328 -0.211 0.000 3.599 0.028
H51 #21 C7 #9 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025
H51 #21 H31 #18 2.732 -0.013 0.062 -0.074 0.000 2.970 0.022
H51 #21 H4 #20 2.404 0.104 0.274 -0.170 0.000 2.970 0.022
H52 #22 N1 #2 2.666 0.478 0.867 -0.389 0.000 3.563 0.030
H52 #22 C1 #3 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028
H52 #22 C3 #5 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H52 #22 C7 #9 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H52 #22 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H52 #22 H12 #14 2.354 0.042 0.170 -0.128 0.000 2.792 0.021
H52 #22 H4 #20 2.501 0.044 0.175 -0.132 0.000 2.970 0.022
H61 #23 N1 #2 3.692 -0.028 0.019 -0.047 0.000 3.563 0.030
H61 #23 C1 #3 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028
H61 #23 C2 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028
H61 #23 C3 #5 2.858 0.189 0.439 -0.250 0.000 3.599 0.028
H61 #23 C4 #6 2.941 0.112 0.321 -0.208 0.000 3.599 0.028
H61 #23 C8 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025
H61 #23 H21 #16 2.614 0.006 0.105 -0.099 0.000 2.970 0.022
H61 #23 H31 #18 2.454 0.069 0.218 -0.149 0.000 2.970 0.022
H61 #23 H51 #21 2.445 0.074 0.227 -0.152 0.000 2.970 0.022
H61 #23 H52 #22 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H62 #24 C4 #6 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028
H62 #24 C8 #10 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025
H62 #24 H51 #21 2.402 0.106 0.277 -0.171 0.000 2.970 0.022
H62 #24 H52 #22 2.414 0.096 0.262 -0.166 0.000 2.970 0.022
H7 #25 C1 #3 3.519 -0.028 0.037 -0.065 6.712 3.599 0.028
H7 #25 C5 #7 3.432 -0.025 0.051 -0.076 0.000 3.599 0.028
H7 #25 C9 #11 2.690 0.505 0.889 -0.384 6.744 3.633 0.027
H7 #25 C10 #12 2.599 0.698 1.158 -0.460 1.147 3.599 0.028
H7 #25 H61 #23 2.751 -0.015 0.056 -0.071 0.000 2.970 0.022
H7 #25 H62 #24 2.275 0.251 0.494 -0.242 0.000 2.970 0.022
H101 #26 O1 #1 2.523 0.399 0.796 -0.397 0.000 3.280 0.036
H101 #26 C7 #9 4.045 -0.022 0.011 -0.032 0.000 3.793 0.025
H101 #26 C8 #10 3.499 -0.015 0.068 -0.083 0.000 3.793 0.025
H102 #27 O1 #1 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036
H102 #27 C7 #9 3.067 0.121 0.316 -0.195 0.000 3.793 0.025
H102 #27 C8 #10 3.005 0.172 0.395 -0.223 0.000 3.793 0.025
H102 #27 H7 #25 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H103 #28 O1 #1 3.170 -0.035 0.056 -0.090 0.000 3.280 0.036
H103 #28 C7 #9 2.904 0.289 0.567 -0.277 0.000 3.793 0.025
H103 #28 C8 #10 2.822 0.425 0.758 -0.333 0.000 3.793 0.025
H103 #28 H7 #25 2.412 0.098 0.264 -0.167 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIMETHYL OXALATE 981051411
New Structure Name/Conformational Index: DMEOXA01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 COO C2 #2 CR O1 #3 O=CO O2 #4 OC=O
H1 #5 HC H2 #6 HC H3 #7 HC C1B #8 COO
O1B #9 O=CO O2B #10 OC=O C2B #11 CR H1B #12 HC
H2B #13 HC H3B #14 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 C2 #2 1 O1 #3 7 O2 #4 6
H1 #5 5 H2 #6 5 H3 #7 5 C1B #8 3
O1B #9 7 O2B #10 6 C2B #11 1 H1B #12 5
H2B #13 5 H3B #14 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000
H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.000
O1B #9 0.000 O2B #10 0.000 C2B #11 0.000 H1B #12 0.000
H2B #13 0.000 H3B #14 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.720 C2 #2 0.280 O1 #3 -0.570 O2 #4 -0.430
H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.720
O1B #9 -0.570 O2B #10 -0.430 C2B #11 0.280 H1B #12 0.000
H2B #13 0.000 H3B #14 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 53.54773
Bond Stretching 1.12010
Angle Bending 5.47700
Out-of-Plane Bending 0.00000
Stretch-Bend -0.20940
Bond Torsion
Rotatable Bonds -0.44355
Ring Bonds 0.00000
Total Torsion -0.44355
Nonbonded
vdW Repulsion 16.39062
vdW Attraction -8.32561
Net vdW 8.06501
Electrostatic 39.53857
RMS gradient = 2.92E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #3 3 7 0 1.219 1.222 -0.003 0.008 12.950
C1 #1 O2 #4 3 6 0 1.353 1.355 -0.002 0.002 5.801
C1 #1 C1B #8 3 3 1 1.550 1.489 0.061 1.043 4.418
C2 #2 O2 #4 1 6 0 1.427 1.418 0.009 0.026 5.047
C2 #2 H1 #5 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #2 H2 #6 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #2 H3 #7 1 5 0 1.095 1.093 0.002 0.001 4.766
C1B #8 O1B #9 3 7 0 1.219 1.222 -0.003 0.008 12.950
C1B #8 O2B #10 3 6 0 1.353 1.355 -0.002 0.002 5.801
O2B #10 C2B #11 6 1 0 1.427 1.418 0.009 0.026 5.047
C2B #11 H1B #12 1 5 0 1.094 1.093 0.001 0.000 4.766
C2B #11 H2B #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C2B #11 H3B #14 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 1.1201
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 126.454 124.425 2.029 0.103 1.155
O1 C1 #1 C1B 7 3 3 1 123.844 117.024 6.820 0.892 0.919
O2 C1 #1 C1B 6 3 3 1 109.702 103.030 6.672 0.870 0.935
O2 C2 #2 H1 6 1 5 0 108.088 108.577 -0.489 0.004 0.781
O2 C2 #2 H2 6 1 5 0 110.532 108.577 1.955 0.065 0.781
O2 C2 #2 H3 6 1 5 0 110.537 108.577 1.960 0.065 0.781
H1 C2 #2 H2 5 1 5 0 108.430 108.836 -0.406 0.002 0.516
H1 C2 #2 H3 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
H2 C2 #2 H3 5 1 5 0 110.732 108.836 1.896 0.040 0.516
C1 O2 #4 C2 3 6 1 0 114.046 108.055 5.991 0.696 0.923
C1 C1B #8 O1B 3 3 7 1 123.844 117.024 6.820 0.892 0.919
C1 C1B #8 O2B 3 3 6 1 109.702 103.030 6.672 0.870 0.935
O1B C1B #8 O2B 7 3 6 0 126.454 124.425 2.029 0.103 1.155
C1B O2B #10 C2B 3 6 1 0 114.046 108.055 5.991 0.696 0.923
O2B C2B #11 H1B 6 1 5 0 108.088 108.577 -0.489 0.004 0.781
O2B C2B #11 H2B 6 1 5 0 110.532 108.577 1.955 0.065 0.781
O2B C2B #11 H3B 6 1 5 0 110.537 108.577 1.960 0.065 0.781
H1B C2B #11 H2B 5 1 5 0 108.430 108.836 -0.406 0.002 0.516
H1B C2B #11 H3B 5 1 5 0 108.433 108.836 -0.403 0.002 0.516
H2B C2B #11 H3B 5 1 5 0 110.732 108.836 1.896 0.040 0.516
TOTAL ANGLE STRAIN ENERGY = 5.4770
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 O2 7 3 6 0 126.454 2.029 -0.003 -0.009 0.578
O2 C1 #1 O1 6 3 7 0 126.454 2.029 -0.002 -0.005 0.494
O1 C1 #1 C1B 7 3 3 1 123.844 6.820 -0.003 -0.044 0.866
C1B C1 #1 O1 3 3 7 1 123.844 6.820 0.061 -0.097 -0.093
O2 C1 #1 C1B 6 3 3 1 109.702 6.672 -0.002 -0.023 0.668
C1B C1 #1 O2 3 3 6 1 109.702 6.672 0.061 0.067 0.066
O2 C2 #2 H1 6 1 5 0 108.088 -0.489 0.009 -0.005 0.436
H1 C2 #2 O2 5 1 6 0 108.088 -0.489 0.001 0.000 0.013
O2 C2 #2 H2 6 1 5 0 110.532 1.955 0.009 0.018 0.436
H2 C2 #2 O2 5 1 6 0 110.532 1.955 0.002 0.000 0.013
O2 C2 #2 H3 6 1 5 0 110.537 1.960 0.009 0.018 0.436
H3 C2 #2 O2 5 1 6 0 110.537 1.960 0.002 0.000 0.013
H1 C2 #2 H2 5 1 5 0 108.430 -0.406 0.001 0.000 0.115
H2 C2 #2 H1 5 1 5 0 108.430 -0.406 0.002 0.000 0.115
H1 C2 #2 H3 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H3 C2 #2 H1 5 1 5 0 108.433 -0.403 0.002 0.000 0.115
H2 C2 #2 H3 5 1 5 0 110.732 1.896 0.002 0.001 0.115
H3 C2 #2 H2 5 1 5 0 110.732 1.896 0.002 0.001 0.115
C1 O2 #4 C2 3 6 1 0 114.046 5.991 -0.002 -0.008 0.252
C2 O2 #4 C1 1 6 3 0 114.046 5.991 0.009 -0.020 -0.153
C1 C1B #8 O1B 3 3 7 1 123.844 6.820 0.061 -0.097 -0.093
O1B C1B #8 C1 7 3 3 1 123.844 6.820 -0.003 -0.044 0.866
C1 C1B #8 O2B 3 3 6 1 109.702 6.672 0.061 0.067 0.066
O2B C1B #8 C1 6 3 3 1 109.702 6.672 -0.002 -0.023 0.668
O1B C1B #8 O2B 7 3 6 0 126.454 2.029 -0.003 -0.009 0.578
O2B C1B #8 O1B 6 3 7 0 126.454 2.029 -0.002 -0.005 0.494
C1B O2B #10 C2B 3 6 1 0 114.046 5.991 -0.002 -0.008 0.252
C2B O2B #10 C1B 1 6 3 0 114.046 5.991 0.009 -0.020 -0.153
O2B C2B #11 H1B 6 1 5 0 108.088 -0.489 0.009 -0.005 0.436
H1B C2B #11 O2B 5 1 6 0 108.088 -0.489 0.001 0.000 0.013
O2B C2B #11 H2B 6 1 5 0 110.532 1.955 0.009 0.018 0.436
H2B C2B #11 O2B 5 1 6 0 110.532 1.955 0.002 0.000 0.013
O2B C2B #11 H3B 6 1 5 0 110.537 1.960 0.009 0.018 0.436
H3B C2B #11 O2B 5 1 6 0 110.537 1.960 0.002 0.000 0.013
H1B C2B #11 H2B 5 1 5 0 108.430 -0.406 0.001 0.000 0.115
H2B C2B #11 H1B 5 1 5 0 108.430 -0.406 0.002 0.000 0.115
H1B C2B #11 H3B 5 1 5 0 108.433 -0.403 0.001 0.000 0.115
H3B C2B #11 H1B 5 1 5 0 108.433 -0.403 0.002 0.000 0.115
H2B C2B #11 H3B 5 1 5 0 110.732 1.896 0.002 0.001 0.115
H3B C2B #11 H2B 5 1 5 0 110.732 1.896 0.002 0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.2094
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 O2 C1B #8 7 3 6 3 0.000 0.000 0.127
O1 C1 C1B O2 #4 7 3 3 6 0.000 0.000 0.127
O2 C1 C1B O1 #3 6 3 3 7 0.000 0.000 0.127
C1 C1B O1B O2B #10 3 3 7 6 0.000 0.000 0.127
C1 C1B O2B O1B #9 3 3 6 7 0.000 0.000 0.127
O1B C1B O2B C1 #1 7 3 6 3 0.000 0.000 0.127
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #4 C2 #2 H1 3 6 1 5 0 -179.999 0.000 0.572 0.000 -0.304
C1 O2 #4 C2 #2 H2 3 6 1 5 0 61.482 0.422 0.572 0.000 -0.304
C1 O2 #4 C2 #2 H3 3 6 1 5 0 -61.472 0.422 0.572 0.000 -0.304
C1 C1B #8 O2B #10 C2B 3 3 6 1 2 -179.997 0.000 0.000 5.500 0.000
C2 O2 #4 C1 #1 O1 1 6 3 7 0 -0.006 -0.253 0.682 7.184 -0.935
C2 O2 #4 C1 #1 C1B 1 6 3 3 2 179.997 0.000 0.000 5.500 0.000
O1 C1 #1 C1B #8 O1B 7 3 3 7 1 -180.000 0.000 -0.260 1.084 0.193
O1 C1 #1 C1B #8 O2B 7 3 3 6 1 0.003 -0.813 -0.495 0.793 -0.318
O2 C1 #1 C1B #8 O1B 6 3 3 7 1 -0.003 -0.813 -0.495 0.793 -0.318
O2 C1 #1 C1B #8 O2B 6 3 3 6 1 180.000 0.000 0.269 0.437 0.000
C1B O2B #10 C2B #11 H1B 3 6 1 5 0 179.999 0.000 0.572 0.000 -0.304
C1B O2B #10 C2B #11 H2B 3 6 1 5 0 -61.482 0.422 0.572 0.000 -0.304
C1B O2B #10 C2B #11 H3B 3 6 1 5 0 61.473 0.422 0.572 0.000 -0.304
O1B C1B #8 O2B #10 C2B 7 3 6 1 0 0.006 -0.253 0.682 7.184 -0.935
TOTAL TORSION STRAIN ENERGY = -0.4435
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
47.160 8.065 16.391 -8.326 39.539 -0.444
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 C2 #2 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067
H1 #5 C1 #1 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H2 #6 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H2 #6 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
H3 #7 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H3 #7 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
C1B #8 C2 #2 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068
O1B #9 C2 #2 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067
O1B #9 O1 #3 3.543 -0.075 0.063 -0.139 22.519 3.493 0.076
O1B #9 O2 #4 2.698 0.906 1.770 -0.864 22.217 3.526 0.076
O2B #10 O1 #3 2.698 0.906 1.770 -0.864 22.217 3.526 0.076
O2B #10 O2 #4 3.543 -0.076 0.081 -0.157 12.817 3.558 0.076
C2B #11 C1 #1 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068
C2B #11 O1 #3 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067
C2B #11 O1B #9 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067
H1B #12 C1B #8 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027
H2B #13 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H2B #13 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
H3B #14 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027
H3B #14 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C 981051411
New Structure Name/Conformational Index: DOCCIH
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M C2 #4 CB
C3 #5 CB C4 #6 CB H1 #7 HC H2 #8 HC
C4B #9 CB C3B #10 CB C2B #11 CB H2B #12 HC
H1B #13 HC C1B #14 CS2M S1B #15 S2CM S2B #16 S2CM
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 72 S2 #2 72 C1 #3 41 C2 #4 37
C3 #5 37 C4 #6 37 H1 #7 5 H2 #8 5
C4B #9 37 C3B #10 37 C2B #11 37 H2B #12 5
H1B #13 5 C1B #14 41 S1B #15 72 S2B #16 72
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000
C4B #9 0.000 C3B #10 0.000 C2B #11 0.000 H2B #12 0.000
H1B #13 0.000 C1B #14 0.000 S1B #15 -0.500 S2B #16 -0.500
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.679 C2 #4 -0.179
C3 #5 -0.150 C4 #6 -0.150 H1 #7 0.150 H2 #8 0.150
C4B #9 -0.150 C3B #10 -0.150 C2B #11 -0.179 H2B #12 0.150
H1B #13 0.150 C1B #14 0.679 S1B #15 -0.750 S2B #16 -0.750
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 99.11441
Bond Stretching 3.16020
Angle Bending 1.29306
Out-of-Plane Bending 0.00000
Stretch-Bend 0.11019
Bond Torsion
Rotatable Bonds 14.40000
Ring Bonds 0.00000
Total Torsion 14.40000
Nonbonded
vdW Repulsion 39.81877
vdW Attraction -21.55092
Net vdW 18.26785
Electrostatic 61.88310
RMS gradient = 2.61E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 72 41 0 1.696 1.678 0.018 0.106 4.519
S2 #2 C1 #3 72 41 0 1.696 1.678 0.018 0.105 4.519
C1 #3 C2 #4 41 37 0 1.501 1.468 0.033 0.335 4.537
C2 #4 C3 #5 37 37 0 1.405 1.374 0.031 0.373 5.573
C2 #4 C4 #6 37 37 0 1.406 1.374 0.032 0.374 5.573
C3 #5 H1 #7 37 5 0 1.087 1.084 0.003 0.003 5.306
C3 #5 C4B #9 37 37 0 1.401 1.374 0.027 0.283 5.573
C4 #6 H2 #8 37 5 0 1.087 1.084 0.003 0.003 5.306
C4 #6 C3B #10 37 37 0 1.401 1.374 0.027 0.280 5.573
C4B #9 C2B #11 37 37 0 1.405 1.374 0.031 0.372 5.573
C4B #9 H2B #12 37 5 0 1.087 1.084 0.003 0.003 5.306
C3B #10 C2B #11 37 37 0 1.406 1.374 0.032 0.374 5.573
C3B #10 H1B #13 37 5 0 1.087 1.084 0.003 0.003 5.306
C2B #11 C1B #14 37 41 0 1.501 1.468 0.033 0.336 4.537
C1B #14 S1B #15 41 72 0 1.696 1.678 0.018 0.106 4.519
C1B #14 S2B #16 41 72 0 1.696 1.678 0.018 0.105 4.519
TOTAL BOND STRAIN ENERGY = 3.1602
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 126.279 130.128 -3.849 0.304 0.912
S1 C1 #3 C2 72 41 37 0 116.861 114.919 1.942 0.084 1.035
S2 C1 #3 C2 72 41 37 0 116.860 114.919 1.941 0.084 1.035
C1 C2 #4 C3 41 37 37 0 120.841 119.572 1.269 0.031 0.892
C1 C2 #4 C4 41 37 37 0 120.839 119.572 1.267 0.031 0.892
C3 C2 #4 C4 37 37 37 0 118.320 119.977 -1.657 0.041 0.669
C2 C3 #5 H1 37 37 5 0 119.595 120.571 -0.976 0.012 0.563
C2 C3 #5 C4B 37 37 37 0 120.838 119.977 0.861 0.011 0.669
H1 C3 #5 C4B 5 37 37 0 119.567 120.571 -1.004 0.013 0.563
C2 C4 #6 H2 37 37 5 0 119.588 120.571 -0.983 0.012 0.563
C2 C4 #6 C3B 37 37 37 0 120.840 119.977 0.863 0.011 0.669
H2 C4 #6 C3B 5 37 37 0 119.572 120.571 -0.999 0.012 0.563
C3 C4B #9 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669
C3 C4B #9 H2B 37 37 5 0 119.570 120.571 -1.001 0.012 0.563
C2B C4B #9 H2B 37 37 5 0 119.588 120.571 -0.983 0.012 0.563
C4 C3B #10 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669
C4 C3B #10 H1B 37 37 5 0 119.572 120.571 -0.999 0.012 0.563
C2B C3B #10 H1B 37 37 5 0 119.586 120.571 -0.985 0.012 0.563
C4B C2B #11 C3B 37 37 37 0 118.318 119.977 -1.659 0.041 0.669
C4B C2B #11 C1B 37 37 41 0 120.843 119.572 1.271 0.031 0.892
C3B C2B #11 C1B 37 37 41 0 120.839 119.572 1.267 0.031 0.892
C2B C1B #14 S1B 37 41 72 0 116.861 114.919 1.942 0.084 1.035
C2B C1B #14 S2B 37 41 72 0 116.859 114.919 1.940 0.084 1.035
S1B C1B #14 S2B 72 41 72 0 126.280 130.128 -3.848 0.304 0.912
TOTAL ANGLE STRAIN ENERGY = 1.2931
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 C1 #3 S2 72 41 72 0 126.279 -3.849 0.018 -0.089 0.500
S2 C1 #3 S1 72 41 72 0 126.279 -3.849 0.018 -0.089 0.500
S1 C1 #3 C2 72 41 37 0 116.861 1.942 0.018 0.045 0.500
C2 C1 #3 S1 37 41 72 0 116.861 1.942 0.033 0.048 0.300
S2 C1 #3 C2 72 41 37 0 116.860 1.941 0.018 0.045 0.500
C2 C1 #3 S2 37 41 72 0 116.860 1.941 0.033 0.048 0.300
C1 C2 #4 C3 41 37 37 0 120.841 1.269 0.033 0.032 0.300
C3 C2 #4 C1 37 37 41 0 120.841 1.269 0.031 0.030 0.300
C1 C2 #4 C4 41 37 37 0 120.839 1.267 0.033 0.032 0.300
C4 C2 #4 C1 37 37 41 0 120.839 1.267 0.032 0.030 0.300
C3 C2 #4 C4 37 37 37 0 118.320 -1.657 0.031 0.054 -0.411
C4 C2 #4 C3 37 37 37 0 118.320 -1.657 0.032 0.054 -0.411
C2 C3 #5 H1 37 37 5 0 119.595 -0.976 0.031 -0.019 0.250
H1 C3 #5 C2 5 37 37 0 119.595 -0.976 0.003 -0.002 0.279
C2 C3 #5 C4B 37 37 37 0 120.838 0.861 0.031 -0.028 -0.411
C4B C3 #5 C2 37 37 37 0 120.838 0.861 0.027 -0.024 -0.411
H1 C3 #5 C4B 5 37 37 0 119.567 -1.004 0.003 -0.002 0.279
C4B C3 #5 H1 37 37 5 0 119.567 -1.004 0.027 -0.017 0.250
C2 C4 #6 H2 37 37 5 0 119.588 -0.983 0.032 -0.019 0.250
H2 C4 #6 C2 5 37 37 0 119.588 -0.983 0.003 -0.002 0.279
C2 C4 #6 C3B 37 37 37 0 120.840 0.863 0.032 -0.028 -0.411
C3B C4 #6 C2 37 37 37 0 120.840 0.863 0.027 -0.024 -0.411
H2 C4 #6 C3B 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279
C3B C4 #6 H2 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250
C3 C4B #9 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411
C2B C4B #9 C3 37 37 37 0 120.842 0.865 0.031 -0.028 -0.411
C3 C4B #9 H2B 37 37 5 0 119.570 -1.001 0.027 -0.017 0.250
H2B C4B #9 C3 5 37 37 0 119.570 -1.001 0.003 -0.002 0.279
C2B C4B #9 H2B 37 37 5 0 119.588 -0.983 0.031 -0.019 0.250
H2B C4B #9 C2B 5 37 37 0 119.588 -0.983 0.003 -0.002 0.279
C4 C3B #10 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411
C2B C3B #10 C4 37 37 37 0 120.842 0.865 0.032 -0.028 -0.411
C4 C3B #10 H1B 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250
H1B C3B #10 C4 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279
C2B C3B #10 H1B 37 37 5 0 119.586 -0.985 0.032 -0.020 0.250
H1B C3B #10 C2B 5 37 37 0 119.586 -0.985 0.003 -0.002 0.279
C4B C2B #11 C3B 37 37 37 0 118.318 -1.659 0.031 0.054 -0.411
C3B C2B #11 C4B 37 37 37 0 118.318 -1.659 0.032 0.054 -0.411
C4B C2B #11 C1B 37 37 41 0 120.843 1.271 0.031 0.030 0.300
C1B C2B #11 C4B 41 37 37 0 120.843 1.271 0.033 0.032 0.300
C3B C2B #11 C1B 37 37 41 0 120.839 1.267 0.032 0.030 0.300
C1B C2B #11 C3B 41 37 37 0 120.839 1.267 0.033 0.032 0.300
C2B C1B #14 S1B 37 41 72 0 116.861 1.942 0.033 0.049 0.300
S1B C1B #14 C2B 72 41 37 0 116.861 1.942 0.018 0.045 0.500
C2B C1B #14 S2B 37 41 72 0 116.859 1.940 0.033 0.048 0.300
S2B C1B #14 C2B 72 41 37 0 116.859 1.940 0.018 0.045 0.500
S1B C1B #14 S2B 72 41 72 0 126.280 -3.848 0.018 -0.089 0.500
S2B C1B #14 S1B 72 41 72 0 126.280 -3.848 0.018 -0.088 0.500
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1102
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 C1 S2 C2 #4 72 41 72 37 0.000 0.000 0.180
S1 C1 C2 S2 #2 72 41 37 72 0.000 0.000 0.180
S2 C1 C2 S1 #1 72 41 37 72 0.000 0.000 0.180
C1 C2 C3 C4 #6 41 37 37 37 0.000 0.000 0.035
C1 C2 C4 C3 #5 41 37 37 37 0.000 0.000 0.035
C3 C2 C4 C1 #3 37 37 37 41 0.000 0.000 0.035
C2 C3 H1 C4B #9 37 37 5 37 0.000 0.000 0.015
C2 C3 C4B H1 #7 37 37 37 5 0.000 0.000 0.015
H1 C3 C4B C2 #4 5 37 37 37 0.000 0.000 0.015
C2 C4 H2 C3B #10 37 37 5 37 0.000 0.000 0.015
C2 C4 C3B H2 #8 37 37 37 5 0.000 0.000 0.015
H2 C4 C3B C2 #4 5 37 37 37 0.000 0.000 0.015
C3 C4B C2B H2B #12 37 37 37 5 0.000 0.000 0.015
C3 C4B H2B C2B #11 37 37 5 37 0.000 0.000 0.015
C2B C4B H2B C3 #5 37 37 5 37 0.000 0.000 0.015
C4 C3B C2B H1B #13 37 37 37 5 0.000 0.000 0.015
C4 C3B H1B C2B #11 37 37 5 37 0.000 0.000 0.015
C2B C3B H1B C4 #6 37 37 5 37 0.000 0.000 0.015
C4B C2B C3B C1B #14 37 37 37 41 0.000 0.000 0.035
C4B C2B C1B C3B #10 37 37 41 37 0.000 0.000 0.035
C3B C2B C1B C4B #9 37 37 41 37 0.000 0.000 0.035
C2B C1B S1B S2B #16 37 41 72 72 0.000 0.000 0.180
C2B C1B S2B S1B #15 37 41 72 72 0.000 0.000 0.180
S1B C1B S2B C2B #11 72 41 72 37 0.000 0.000 0.180
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 C2 #4 C3 72 41 37 37 0 90.000 1.800 0.000 1.800 0.000
S1 C1 #3 C2 #4 C4 72 41 37 37 0 -89.997 1.800 0.000 1.800 0.000
S2 C1 #3 C2 #4 C3 72 41 37 37 0 -89.999 1.800 0.000 1.800 0.000
S2 C1 #3 C2 #4 C4 72 41 37 37 0 90.004 1.800 0.000 1.800 0.000
C1 C2 #4 C3 #5 H1 41 37 37 5 0 0.001 0.000 0.000 7.000 0.000
C1 C2 #4 C3 #5 C4B 41 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C1 C2 #4 C4 #6 H2 41 37 37 5 0 -0.003 0.000 0.000 7.000 0.000
C1 C2 #4 C4 #6 C3B 41 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C2 C3 #5 C4B #9 C2B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C2 C3 #5 C4B #9 H2B 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C2 C4 #6 C3B #10 C2B 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000
C2 C4 #6 C3B #10 H1B 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000
C3 C2 #4 C4 #6 H2 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000
C3 C2 #4 C4 #6 C3B 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000
C3 C4B #9 C2B #11 C3B 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000
C3 C4B #9 C2B #11 C1B 37 37 37 41 0 -179.997 0.000 0.000 7.000 0.000
C4 C2 #4 C3 #5 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C2 #4 C3 #5 C4B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000
C4 C3B #10 C2B #11 C4B 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000
C4 C3B #10 C2B #11 C1B 37 37 37 41 0 179.999 0.000 0.000 7.000 0.000
H1 C3 #5 C4B #9 C2B 5 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
H1 C3 #5 C4B #9 H2B 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000
H2 C4 #6 C3B #10 C2B 5 37 37 37 0 179.997 0.000 0.000 7.000 0.000
H2 C4 #6 C3B #10 H1B 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000
C4B C2B #11 C3B #10 H1B 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
C4B C2B #11 C1B #14 S1B 37 37 41 72 0 89.996 1.800 0.000 1.800 0.000
C4B C2B #11 C1B #14 S2B 37 37 41 72 0 -89.999 1.800 0.000 1.800 0.000
C3B C2B #11 C4B #9 H2B 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C3B C2B #11 C1B #14 S1B 37 37 41 72 0 -89.999 1.800 0.000 1.800 0.000
C3B C2B #11 C1B #14 S2B 37 37 41 72 0 90.006 1.800 0.000 1.800 0.000
H2B C4B #9 C2B #11 C1B 5 37 37 41 0 0.003 0.000 0.000 7.000 0.000
H1B C3B #10 C2B #11 C1B 5 37 37 41 0 -0.002 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 14.4000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
94.551 18.268 39.819 -21.551 61.883 14.400
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #5 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C3 #5 S2 #2 3.560 0.837 1.962 -1.124 7.761 4.478 0.127
C4 #6 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
C4 #6 S2 #2 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
H1 #7 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H1 #7 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H1 #7 C1 #3 2.733 0.410 0.757 -0.346 9.113 3.633 0.027
H1 #7 C4 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H2 #8 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H2 #8 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
H2 #8 C1 #3 2.733 0.410 0.757 -0.347 9.114 3.633 0.027
H2 #8 C3 #5 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C4B #9 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C4B #9 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C4B #9 C1 #3 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C4B #9 C4 #6 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C4B #9 H2 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C3B #10 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C3B #10 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
C3B #10 C1 #3 3.818 -0.050 0.161 -0.211 -6.557 4.095 0.067
C3B #10 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068
C3B #10 H1 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
C2B #11 S1 #1 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
C2B #11 S2 #2 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
C2B #11 C1 #3 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067
C2B #11 C2 #4 2.842 3.353 5.018 -1.664 2.759 4.193 0.068
C2B #11 H1 #7 3.420 -0.007 0.089 -0.097 -1.927 3.793 0.025
C2B #11 H2 #8 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H2B #12 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H2B #12 C4 #6 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H2B #12 H1 #7 2.474 0.057 0.199 -0.142 2.220 2.970 0.022
H2B #12 C3B #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H1B #13 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025
H1B #13 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H1B #13 H2 #8 2.474 0.057 0.199 -0.142 2.220 2.970 0.022
H1B #13 C4B #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
C1B #14 C2 #4 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067
C1B #14 C3 #5 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C1B #14 C4 #6 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067
C1B #14 H2B #12 2.733 0.410 0.757 -0.347 9.114 3.633 0.027
C1B #14 H1B #13 2.733 0.410 0.757 -0.347 9.114 3.633 0.027
S1B #15 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
S1B #15 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S1B #15 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S1B #15 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S1B #15 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S1B #15 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S1B #15 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S2B #16 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127
S2B #16 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S2B #16 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127
S2B #16 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S2B #16 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127
S2B #16 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
S2B #16 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA 981051411
New Structure Name/Conformational Index: DOCFIK
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 5
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S10 #1 S N1 #2 N=C C1 #3 C=N CL1 #4 CL
S1 #5 STHI N2 #6 N5A C3 #7 C5B N4 #8 N5B
C5 #9 C5A C6 #10 CSP N7 #11 NSP N1_ #12 N=C
C1_ #13 C=N CL1_ #14 CL S1_ #15 STHI N2_ #16 N5A
C3_ #17 C5B N4_ #18 N5B C5_ #19 C5A C6_ #20 CSP
N7_ #21 NSP
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S10 #1 15 N1 #2 9 C1 #3 3 CL1 #4 12
S1 #5 44 N2 #6 65 C3 #7 64 N4 #8 66
C5 #9 63 C6 #10 4 N7 #11 42 N1_ #12 9
C1_ #13 3 CL1_ #14 12 S1_ #15 44 N2_ #16 65
C3_ #17 64 N4_ #18 66 C5_ #19 63 C6_ #20 4
N7_ #21 42
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S10 #1 0.000 N1 #2 0.000 C1 #3 0.000 CL1 #4 0.000
S1 #5 0.000 N2 #6 0.000 C3 #7 0.000 N4 #8 0.000
C5 #9 0.000 C6 #10 0.000 N7 #11 0.000 N1_ #12 0.000
C1_ #13 0.000 CL1_ #14 0.000 S1_ #15 0.000 N2_ #16 0.000
C3_ #17 0.000 N4_ #18 0.000 C5_ #19 0.000 C6_ #20 0.000
N7_ #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S10 #1 0.140 N1 #2 -0.520 C1 #3 0.744 CL1 #4 -0.209
S1 #5 0.181 N2 #6 -0.510 C3 #7 0.535 N4 #8 -0.565
C5 #9 0.293 C6 #10 0.538 N7 #11 -0.557 N1_ #12 -0.520
C1_ #13 0.744 CL1_ #14 -0.209 S1_ #15 0.181 N2_ #16 -0.510
C3_ #17 0.535 N4_ #18 -0.565 C5_ #19 0.293 C6_ #20 0.538
N7_ #21 -0.557
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 132.94634
Bond Stretching 1.67022
Angle Bending 10.39427
Out-of-Plane Bending 0.00000
Stretch-Bend 0.43271
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 37.94987
vdW Attraction -23.33382
Net vdW 14.61605
Electrostatic 105.83309
RMS gradient = 4.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S10 #1 N1 #2 15 9 0 1.660 1.671 -0.011 0.033 3.791
S10 #1 N1_ #12 15 9 0 1.660 1.671 -0.011 0.034 3.791
N1 #2 C1 #3 9 3 0 1.300 1.290 0.010 0.070 10.077
C1 #3 CL1 #4 3 12 0 1.735 1.715 0.020 0.096 3.449
C1 #3 C5 #9 3 63 1 1.451 1.423 0.028 0.298 5.468
S1 #5 N2 #6 44 65 0 1.672 1.684 -0.012 0.034 3.374
S1 #5 C5 #9 44 63 0 1.717 1.717 0.000 0.000 3.589
N2 #6 C3 #7 65 64 0 1.335 1.335 0.000 0.000 8.258
C3 #7 N4 #8 64 66 0 1.392 1.369 0.023 0.160 4.456
C3 #7 C6 #10 64 4 1 1.437 1.422 0.015 0.089 5.492
N4 #8 C5 #9 66 63 0 1.322 1.313 0.009 0.044 8.326
C6 #10 N7 #11 4 42 0 1.163 1.160 0.003 0.010 16.582
N1_ #12 C1_ #13 9 3 0 1.300 1.290 0.010 0.071 10.077
C1_ #13 CL1_ #14 3 12 0 1.735 1.715 0.020 0.096 3.449
C1_ #13 C5_ #19 3 63 1 1.451 1.423 0.028 0.298 5.468
S1_ #15 N2_ #16 44 65 0 1.672 1.684 -0.012 0.034 3.374
S1_ #15 C5_ #19 44 63 0 1.717 1.717 0.000 0.000 3.589
N2_ #16 C3_ #17 65 64 0 1.335 1.335 0.000 0.000 8.258
C3_ #17 N4_ #18 64 66 0 1.392 1.369 0.023 0.160 4.456
C3_ #17 C6_ #20 64 4 1 1.437 1.422 0.015 0.089 5.492
N4_ #18 C5_ #19 66 63 0 1.322 1.313 0.009 0.044 8.326
C6_ #20 N7_ #21 4 42 0 1.163 1.160 0.003 0.010 16.582
TOTAL BOND STRAIN ENERGY = 1.6702
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 S10 #1 N1_ 9 15 9 0 96.878 98.524 -1.646 0.098 1.626
S10 N1 #2 C1 15 9 3 0 120.901 110.780 10.121 2.640 1.265
N1 C1 #3 CL1 9 3 12 0 124.194 118.046 6.148 0.837 1.056
N1 C1 #3 C5 9 3 63 1 119.776 120.054 -0.278 0.002 1.004
CL1 C1 #3 C5 12 3 63 1 116.030 117.217 -1.187 0.030 0.965
N2 S1 #5 C5 65 44 63 0 93.615 94.137 -0.522 0.014 2.261
S1 N2 #6 C3 44 65 64 0 106.175 103.829 2.346 0.170 1.430
N2 C3 #7 N4 65 64 66 0 120.093 115.369 4.724 0.499 1.055
N2 C3 #7 C6 65 64 4 1 119.616 117.401 2.215 0.110 1.036
N4 C3 #7 C6 66 64 4 1 120.291 118.254 2.037 0.091 1.010
C3 N4 #8 C5 64 66 63 0 107.971 103.779 4.192 0.451 1.206
C1 C5 #9 S1 3 63 44 1 122.239 120.481 1.758 0.063 0.935
C1 C5 #9 N4 3 63 66 1 125.614 123.049 2.565 0.135 0.950
S1 C5 #9 N4 44 63 66 0 112.147 114.516 -2.369 0.107 0.854
C3 C6 #10 N7 64 4 42 1 179.542 180.000 -0.458 0.002 0.473
S10 N1_ #12 C1_ 15 9 3 0 120.903 110.780 10.123 2.641 1.265
N1_ C1_ #13 CL1_ 9 3 12 0 124.188 118.046 6.142 0.836 1.056
N1_ C1_ #13 C5_ 9 3 63 1 119.781 120.054 -0.273 0.002 1.004
CL1_ C1_ #13 C5_ 12 3 63 1 116.032 117.217 -1.185 0.030 0.965
N2_ S1_ #15 C5_ 65 44 63 0 93.613 94.137 -0.524 0.014 2.261
S1_ N2_ #16 C3_ 44 65 64 0 106.174 103.829 2.345 0.170 1.430
N2_ C3_ #17 N4_ 65 64 66 0 120.098 115.369 4.729 0.500 1.055
N2_ C3_ #17 C6_ 65 64 4 1 119.618 117.401 2.217 0.110 1.036
N4_ C3_ #17 C6_ 66 64 4 1 120.283 118.254 2.029 0.090 1.010
C3_ N4_ #18 C5_ 64 66 63 0 107.967 103.779 4.188 0.450 1.206
C1_ C5_ #19 S1_ 3 63 44 1 122.236 120.481 1.755 0.062 0.935
C1_ C5_ #19 N4_ 3 63 66 1 125.617 123.049 2.568 0.135 0.950
S1_ C5_ #19 N4_ 44 63 66 0 112.148 114.516 -2.368 0.107 0.854
C3_ C6_ #20 N7_ 64 4 42 1 179.547 180.000 -0.453 0.002 0.473
TOTAL ANGLE STRAIN ENERGY = 10.3943
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 S10 #1 N1_ 9 15 9 0 96.878 -1.646 -0.011 0.014 0.300
N1_ S10 #1 N1 9 15 9 0 96.878 -1.646 -0.011 0.014 0.300
S10 N1 #2 C1 15 9 3 0 120.901 10.121 -0.011 -0.139 0.500
C1 N1 #2 S10 3 9 15 0 120.901 10.121 0.010 0.076 0.300
N1 C1 #3 CL1 9 3 12 0 124.194 6.148 0.010 0.046 0.300
CL1 C1 #3 N1 12 3 9 0 124.194 6.148 0.020 0.155 0.500
N1 C1 #3 C5 9 3 63 2 119.776 -0.278 0.010 -0.002 0.300
C5 C1 #3 N1 63 3 9 2 119.776 -0.278 0.028 -0.006 0.300
CL1 C1 #3 C5 12 3 63 2 116.030 -1.187 0.020 -0.030 0.500
C5 C1 #3 CL1 63 3 12 2 116.030 -1.187 0.028 -0.025 0.300
N2 S1 #5 C5 65 44 63 0 93.615 -0.522 -0.012 0.015 0.978
C5 S1 #5 N2 63 44 65 0 93.615 -0.522 0.000 0.000 0.857
S1 N2 #6 C3 44 65 64 0 106.175 2.346 -0.012 -0.056 0.816
C3 N2 #6 S1 64 65 44 0 106.175 2.346 0.000 0.000 0.543
N2 C3 #7 N4 65 64 66 0 120.093 4.724 0.000 0.000 0.406
N4 C3 #7 N2 66 64 65 0 120.093 4.724 0.023 0.018 0.066
N2 C3 #7 C6 65 64 4 1 119.616 2.215 0.000 0.000 0.300
C6 C3 #7 N2 4 64 65 1 119.616 2.215 0.015 0.025 0.300
N4 C3 #7 C6 66 64 4 1 120.291 2.037 0.023 0.035 0.300
C6 C3 #7 N4 4 64 66 1 120.291 2.037 0.015 0.023 0.300
C3 N4 #8 C5 64 66 63 0 107.971 4.192 0.023 -0.042 -0.173
C5 N4 #8 C3 63 66 64 0 107.971 4.192 0.009 0.019 0.213
C1 C5 #9 S1 3 63 44 1 122.239 1.758 0.028 0.038 0.300
S1 C5 #9 C1 44 63 3 1 122.239 1.758 0.000 0.000 0.500
C1 C5 #9 N4 3 63 66 1 125.614 2.565 0.028 0.055 0.300
N4 C5 #9 C1 66 63 3 1 125.614 2.565 0.009 0.017 0.300
S1 C5 #9 N4 44 63 66 0 112.147 -2.369 0.000 0.001 0.542
N4 C5 #9 S1 66 63 44 0 112.147 -2.369 0.009 -0.019 0.365
S10 N1_ #12 C1_ 15 9 3 0 120.903 10.123 -0.011 -0.140 0.500
C1_ N1_ #12 S10 3 9 15 0 120.903 10.123 0.010 0.076 0.300
N1_ C1_ #13 CL1_ 9 3 12 0 124.188 6.142 0.010 0.046 0.300
CL1_ C1_ #13 N1_ 12 3 9 0 124.188 6.142 0.020 0.155 0.500
N1_ C1_ #13 C5_ 9 3 63 2 119.781 -0.273 0.010 -0.002 0.300
C5_ C1_ #13 N1_ 63 3 9 2 119.781 -0.273 0.028 -0.006 0.300
CL1_ C1_ #13 C5_ 12 3 63 2 116.032 -1.185 0.020 -0.030 0.500
C5_ C1_ #13 CL1_ 63 3 12 2 116.032 -1.185 0.028 -0.025 0.300
N2_ S1_ #15 C5_ 65 44 63 0 93.613 -0.524 -0.012 0.015 0.978
C5_ S1_ #15 N2_ 63 44 65 0 93.613 -0.524 0.000 0.000 0.857
S1_ N2_ #16 C3_ 44 65 64 0 106.174 2.345 -0.012 -0.056 0.816
C3_ N2_ #16 S1_ 64 65 44 0 106.174 2.345 0.000 0.000 0.543
N2_ C3_ #17 N4_ 65 64 66 0 120.098 4.729 0.000 -0.001 0.406
N4_ C3_ #17 N2_ 66 64 65 0 120.098 4.729 0.023 0.018 0.066
N2_ C3_ #17 C6_ 65 64 4 1 119.618 2.217 0.000 0.000 0.300
C6_ C3_ #17 N2_ 4 64 65 1 119.618 2.217 0.015 0.026 0.300
N4_ C3_ #17 C6_ 66 64 4 1 120.283 2.029 0.023 0.035 0.300
C6_ C3_ #17 N4_ 4 64 66 1 120.283 2.029 0.015 0.023 0.300
C3_ N4_ #18 C5_ 64 66 63 0 107.967 4.188 0.023 -0.042 -0.173
C5_ N4_ #18 C3_ 63 66 64 0 107.967 4.188 0.009 0.019 0.213
C1_ C5_ #19 S1_ 3 63 44 1 122.236 1.755 0.028 0.037 0.300
S1_ C5_ #19 C1_ 44 63 3 1 122.236 1.755 0.000 0.000 0.500
C1_ C5_ #19 N4_ 3 63 66 1 125.617 2.568 0.028 0.055 0.300
N4_ C5_ #19 C1_ 66 63 3 1 125.617 2.568 0.009 0.017 0.300
S1_ C5_ #19 N4_ 44 63 66 0 112.148 -2.368 0.000 0.000 0.542
N4_ C5_ #19 S1_ 66 63 44 0 112.148 -2.368 0.009 -0.019 0.365
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4327
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 CL1 C5 #9 9 3 12 63 0.000 0.000 0.130
N1 C1 C5 CL1 #4 9 3 63 12 0.000 0.000 0.130
CL1 C1 C5 N1 #2 12 3 63 9 0.000 0.000 0.130
N2 C3 N4 C6 #10 65 64 66 4 0.000 0.000 0.040
N2 C3 C6 N4 #8 65 64 4 66 0.000 0.000 0.040
N4 C3 C6 N2 #6 66 64 4 65 0.000 0.000 0.040
C1 C5 S1 N4 #8 3 63 44 66 0.000 0.000 0.050
C1 C5 N4 S1 #5 3 63 66 44 0.000 0.000 0.050
S1 C5 N4 C1 #3 44 63 66 3 0.000 0.000 0.050
N1_ C1_ CL1_ C5_ #19 9 3 12 63 0.000 0.000 0.130
N1_ C1_ C5_ CL1_ #14 9 3 63 12 0.000 0.000 0.130
CL1_ C1_ C5_ N1_ #12 12 3 63 9 0.000 0.000 0.130
N2_ C3_ N4_ C6_ #20 65 64 66 4 0.000 0.000 0.040
N2_ C3_ C6_ N4_ #18 65 64 4 66 0.000 0.000 0.040
N4_ C3_ C6_ N2_ #16 66 64 4 65 0.000 0.000 0.040
C1_ C5_ S1_ N4_ #18 3 63 44 66 0.000 0.000 0.050
C1_ C5_ N4_ S1_ #15 3 63 66 44 0.000 0.000 0.050
S1_ C5_ N4_ C1_ #13 44 63 66 3 0.000 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S10 N1 #2 C1 #3 CL1 15 9 3 12 0 0.003 0.000 0.000 16.000 0.000
S10 N1 #2 C1 #3 C5 15 9 3 63 0 -179.994 0.000 0.000 16.000 0.000
S10 N1_ #12 C1_ #13 CL1_ 15 9 3 12 0 0.001 0.000 0.000 16.000 0.000
S10 N1_ #12 C1_ #13 C5_ 15 9 3 63 0 -179.999 0.000 0.000 16.000 0.000
N1 S10 #1 N1_ #12 C1_ 9 15 9 3 0 179.998 0.000 0.000 1.423 0.000
N1 C1 #3 C5 #9 S1 9 3 63 44 1 -0.008 0.000 0.000 2.500 0.000
N1 C1 #3 C5 #9 N4 9 3 63 66 1 -179.996 0.000 0.000 2.500 0.000
C1 N1 #2 S10 #1 N1_ 3 9 15 9 0 179.999 0.000 0.000 1.423 0.000
C1 C5 #9 S1 #5 N2 3 63 44 65 0 -179.996 0.000 0.000 7.000 0.000
C1 C5 #9 N4 #8 C3 3 63 66 64 0 179.996 0.000 0.000 7.000 0.000
CL1 C1 #3 C5 #9 S1 12 3 63 44 1 179.996 0.000 0.000 2.500 0.000
CL1 C1 #3 C5 #9 N4 12 3 63 66 1 0.007 0.000 0.000 2.500 0.000
S1 N2 #6 C3 #7 N4 44 65 64 66 0 0.001 0.000 0.000 7.000 0.000
S1 N2 #6 C3 #7 C6 44 65 64 4 0 179.998 0.000 0.000 7.000 0.000
S1 C5 #9 N4 #8 C3 44 63 66 64 0 0.007 0.000 0.000 7.000 0.000
N2 S1 #5 C5 #9 N4 65 44 63 66 0 -0.006 0.000 0.000 7.000 0.000
N2 C3 #7 N4 #8 C5 65 64 66 63 0 -0.005 0.000 0.000 7.000 0.000
C3 N2 #6 S1 #5 C5 64 65 44 63 0 0.003 0.000 0.000 7.000 0.000
C5 N4 #8 C3 #7 C6 63 66 64 4 0 179.997 0.000 0.000 7.000 0.000
N1_ C1_ #13 C5_ #19 S1_ 9 3 63 44 1 -0.003 0.000 0.000 2.500 0.000
N1_ C1_ #13 C5_ #19 N4_ 9 3 63 66 1 -179.997 0.000 0.000 2.500 0.000
C1_ C5_ #19 S1_ #15 N2_ 3 63 44 65 0 -179.999 0.000 0.000 7.000 0.000
C1_ C5_ #19 N4_ #18 C3_ 3 63 66 64 0 179.999 0.000 0.000 7.000 0.000
CL1_ C1_ #13 C5_ #19 S1_ 12 3 63 44 1 179.998 0.000 0.000 2.500 0.000
CL1_ C1_ #13 C5_ #19 N4_ 12 3 63 66 1 0.003 0.000 0.000 2.500 0.000
S1_ N2_ #16 C3_ #17 N4_ 44 65 64 66 0 0.000 0.000 0.000 7.000 0.000
S1_ N2_ #16 C3_ #17 C6_ 44 65 64 4 0 179.997 0.000 0.000 7.000 0.000
S1_ C5_ #19 N4_ #18 C3_ 44 63 66 64 0 0.004 0.000 0.000 7.000 0.000
N2_ S1_ #15 C5_ #19 N4_ 65 44 63 66 0 -0.004 0.000 0.000 7.000 0.000
N2_ C3_ #17 N4_ #18 C5_ 65 64 66 63 0 -0.003 0.000 0.000 7.000 0.000
C3_ N2_ #16 S1_ #15 C5_ 64 65 44 63 0 0.002 0.000 0.000 7.000 0.000
C5_ N4_ #18 C3_ #17 C6_ 63 66 64 4 0 -180.000 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
120.449 14.616 37.950 -23.334 105.833 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
CL1 #4 S10 #1 3.128 5.129 8.943 -3.814 -2.293 4.240 0.266
S1 #5 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268
S1 #5 N1 #2 3.030 2.572 4.431 -1.859 -7.598 4.127 0.126
S1 #5 CL1 #4 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266
N2 #6 C1 #3 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070
C3 #7 N1 #2 4.555 -0.045 0.013 -0.058 -20.059 4.015 0.066
C3 #7 C1 #3 3.607 0.016 0.322 -0.306 27.109 4.095 0.067
C3 #7 CL1 #4 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136
N4 #8 N1 #2 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071
N4 #8 CL1 #4 3.022 1.243 2.591 -1.348 9.580 3.888 0.131
C5 #9 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134
C6 #10 S1 #5 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133
C6 #10 C5 #9 3.552 0.102 0.489 -0.387 10.906 4.174 0.068
N7 #11 S1 #5 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130
N7 #11 N2 #6 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072
N7 #11 N4 #8 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070
N7 #11 C5 #9 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068
N1_ #12 C1 #3 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069
N1_ #12 CL1 #4 4.694 -0.074 0.014 -0.088 7.607 3.952 0.137
C1_ #13 N1 #2 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069
CL1_ #14 S10 #1 3.128 5.131 8.945 -3.814 -2.293 4.240 0.266
CL1_ #14 N1 #2 4.694 -0.074 0.014 -0.089 7.607 3.952 0.137
S1_ #15 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268
S1_ #15 N1_ #12 3.030 2.571 4.430 -1.859 -7.598 4.127 0.126
S1_ #15 CL1_ #14 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266
N2_ #16 C1_ #13 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070
C3_ #17 N1_ #12 4.555 -0.045 0.013 -0.058 -20.060 4.015 0.066
C3_ #17 C1_ #13 3.607 0.017 0.323 -0.306 27.110 4.095 0.067
C3_ #17 CL1_ #14 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136
N4_ #18 N1_ #12 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071
N4_ #18 CL1_ #14 3.022 1.243 2.591 -1.348 9.580 3.888 0.131
C5_ #19 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134
C6_ #20 S1_ #15 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133
C6_ #20 C5_ #19 3.552 0.102 0.489 -0.387 10.906 4.174 0.068
N7_ #21 S1_ #15 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130
N7_ #21 N2_ #16 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072
N7_ #21 N4_ #18 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070
N7_ #21 C5_ #19 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO 981051411
New Structure Name/Conformational Index: DOCWUN
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=O
N2 #5 N=C N3 #6 N=C C1 #7 CR C2 #8 C=ON
C3 #9 C=C C4 #10 C=C C5 #11 C=C C6 #12 C=C
C7 #13 C=N C8 #14 C=N C9 #15 CR H1 #16 HO
H2 #17 HO H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC
H10 #25 HC H11 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 10
N2 #5 9 N3 #6 9 C1 #7 1 C2 #8 3
C3 #9 2 C4 #10 2 C5 #11 2 C6 #12 2
C7 #13 3 C8 #14 3 C9 #15 1 H1 #16 21
H2 #17 21 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5
H10 #25 5 H11 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000
N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000
H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.229
N2 #5 -0.513 N3 #6 -0.513 C1 #7 0.138 C2 #8 0.616
C3 #9 -0.124 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.041
C7 #13 0.510 C8 #14 0.389 C9 #15 0.061 H1 #16 0.400
H2 #17 0.400 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000
H10 #25 0.000 H11 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.14103
Bond Stretching 2.38129
Angle Bending 7.82382
Out-of-Plane Bending 0.19035
Stretch-Bend 1.23703
Bond Torsion
Rotatable Bonds 11.35687
Ring Bonds 1.25521
Total Torsion 12.61208
Nonbonded
vdW Repulsion 55.14765
vdW Attraction -28.76969
Net vdW 26.37796
Electrostatic 32.51849
RMS gradient = 2.97E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #8 7 3 0 1.232 1.222 0.010 0.083 12.950
O2 #2 N2 #5 6 9 0 1.400 1.395 0.005 0.009 4.491
O2 #2 H1 #16 6 21 0 0.975 0.972 0.003 0.006 7.794
O3 #3 N3 #6 6 9 0 1.398 1.395 0.003 0.003 4.491
O3 #3 H2 #17 6 21 0 0.976 0.972 0.004 0.009 7.794
N1 #4 C2 #8 10 3 0 1.400 1.369 0.031 0.388 5.829
N1 #4 C6 #12 10 2 0 1.392 1.362 0.030 0.380 6.329
N1 #4 C7 #13 10 3 0 1.401 1.369 0.032 0.398 5.829
N2 #5 C8 #14 9 3 0 1.303 1.290 0.013 0.114 10.077
N3 #6 C7 #13 9 3 0 1.305 1.290 0.015 0.155 10.077
C1 #7 C3 #9 1 2 0 1.495 1.482 0.013 0.057 4.539
C1 #7 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766
C1 #7 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766
C1 #7 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #8 C3 #9 3 2 1 1.505 1.468 0.037 0.413 4.565
C3 #9 C4 #10 2 2 0 1.341 1.333 0.008 0.043 9.505
C4 #10 C5 #11 2 2 1 1.435 1.430 0.005 0.009 5.310
C4 #10 H6 #21 2 5 0 1.086 1.083 0.003 0.003 5.170
C5 #11 C6 #12 2 2 0 1.337 1.333 0.004 0.011 9.505
C5 #11 H7 #22 2 5 0 1.085 1.083 0.002 0.002 5.170
C6 #12 H8 #23 2 5 0 1.085 1.083 0.002 0.002 5.170
C7 #13 C8 #14 3 3 1 1.518 1.489 0.029 0.256 4.418
C8 #14 C9 #15 3 1 0 1.503 1.492 0.011 0.033 4.190
C9 #15 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #15 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #15 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.3813
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 O2 #2 H1 9 6 21 0 102.500 101.592 0.908 0.020 1.115
N3 O3 #3 H2 9 6 21 0 102.383 101.592 0.791 0.015 1.115
C2 N1 #4 C6 3 10 2 0 120.373 120.703 -0.330 0.002 1.000
C2 N1 #4 C7 3 10 3 0 119.419 120.274 -0.855 0.011 0.709
C6 N1 #4 C7 2 10 3 0 120.069 120.703 -0.634 0.009 1.000
O2 N2 #5 C8 6 9 3 0 110.974 106.872 4.102 0.566 1.579
O3 N3 #6 C7 6 9 3 0 113.739 106.872 6.867 1.554 1.579
C3 C1 #7 H3 2 1 5 0 110.595 110.292 0.303 0.001 0.632
C3 C1 #7 H4 2 1 5 0 111.780 110.292 1.488 0.030 0.632
C3 C1 #7 H5 2 1 5 0 110.500 110.292 0.208 0.001 0.632
H3 C1 #7 H4 5 1 5 0 107.609 108.836 -1.227 0.017 0.516
H3 C1 #7 H5 5 1 5 0 108.641 108.836 -0.195 0.000 0.516
H4 C1 #7 H5 5 1 5 0 107.586 108.836 -1.250 0.018 0.516
O1 C2 #8 N1 7 3 10 0 124.484 127.152 -2.668 0.144 0.907
O1 C2 #8 C3 7 3 2 1 118.401 122.623 -4.222 0.377 0.936
N1 C2 #8 C3 10 3 2 1 116.988 111.721 5.267 0.610 1.042
C1 C3 #9 C2 1 2 3 1 116.891 116.104 0.787 0.009 0.698
C1 C3 #9 C4 1 2 2 0 123.683 122.141 1.542 0.035 0.672
C2 C3 #9 C4 3 2 2 1 119.421 111.297 8.124 0.744 0.545
C3 C4 #10 C5 2 2 2 1 120.798 121.550 -0.752 0.009 0.747
C3 C4 #10 H6 2 2 5 0 121.421 121.004 0.417 0.002 0.535
C5 C4 #10 H6 2 2 5 1 117.776 118.442 -0.666 0.005 0.463
C4 C5 #11 C6 2 2 2 1 120.038 121.550 -1.512 0.038 0.747
C4 C5 #11 H7 2 2 5 1 118.840 118.442 0.398 0.002 0.463
C6 C5 #11 H7 2 2 5 0 121.089 121.004 0.085 0.000 0.535
N1 C6 #12 C5 10 2 2 0 122.341 120.828 1.513 0.050 1.003
N1 C6 #12 H8 10 2 5 0 117.489 114.859 2.630 0.099 0.667
C5 C6 #12 H8 2 2 5 0 120.120 121.004 -0.884 0.009 0.535
N1 C7 #13 N3 10 3 9 0 129.308 120.697 8.611 1.688 1.105
N1 C7 #13 C8 10 3 3 1 115.604 110.421 5.183 0.641 1.129
N3 C7 #13 C8 9 3 3 1 115.043 115.704 -0.661 0.010 1.050
N2 C8 #14 C7 9 3 3 1 117.238 115.704 1.534 0.054 1.050
N2 C8 #14 C9 9 3 1 0 126.101 119.788 6.313 0.817 0.978
C7 C8 #14 C9 3 3 1 1 116.585 114.612 1.973 0.102 1.214
C8 C9 #15 H9 3 1 5 0 109.204 108.385 0.819 0.009 0.650
C8 C9 #15 H10 3 1 5 0 110.590 108.385 2.205 0.068 0.650
C8 C9 #15 H11 3 1 5 0 110.257 108.385 1.872 0.049 0.650
H9 C9 #15 H10 5 1 5 0 108.998 108.836 0.162 0.000 0.516
H9 C9 #15 H11 5 1 5 0 109.432 108.836 0.596 0.004 0.516
H10 C9 #15 H11 5 1 5 0 108.335 108.836 -0.501 0.003 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8238
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 O2 #2 H1 9 6 21 0 102.500 0.908 0.005 0.004 0.300
H1 O2 #2 N2 21 6 9 0 102.500 0.908 0.003 0.001 0.100
N3 O3 #3 H2 9 6 21 0 102.383 0.791 0.003 0.002 0.300
H2 O3 #3 N3 21 6 9 0 102.383 0.791 0.004 0.001 0.100
C2 N1 #4 C6 3 10 2 0 120.373 -0.330 0.031 -0.008 0.300
C6 N1 #4 C2 2 10 3 0 120.373 -0.330 0.030 -0.007 0.300
C2 N1 #4 C7 3 10 3 0 119.419 -0.855 0.031 0.015 -0.219
C7 N1 #4 C2 3 10 3 0 119.419 -0.855 0.032 0.015 -0.219
C6 N1 #4 C7 2 10 3 0 120.069 -0.634 0.030 -0.014 0.300
C7 N1 #4 C6 3 10 2 0 120.069 -0.634 0.032 -0.015 0.300
O2 N2 #5 C8 6 9 3 0 110.974 4.102 0.005 0.016 0.300
C8 N2 #5 O2 3 9 6 0 110.974 4.102 0.013 0.039 0.300
O3 N3 #6 C7 6 9 3 0 113.739 6.867 0.003 0.017 0.300
C7 N3 #6 O3 3 9 6 0 113.739 6.867 0.015 0.077 0.300
C3 C1 #7 H3 2 1 5 0 110.595 0.303 0.013 0.002 0.234
H3 C1 #7 C3 5 1 2 0 110.595 0.303 0.002 0.000 0.088
C3 C1 #7 H4 2 1 5 0 111.780 1.488 0.013 0.012 0.234
H4 C1 #7 C3 5 1 2 0 111.780 1.488 0.002 0.001 0.088
C3 C1 #7 H5 2 1 5 0 110.500 0.208 0.013 0.002 0.234
H5 C1 #7 C3 5 1 2 0 110.500 0.208 0.002 0.000 0.088
H3 C1 #7 H4 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115
H4 C1 #7 H3 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115
H3 C1 #7 H5 5 1 5 0 108.641 -0.195 0.002 0.000 0.115
H5 C1 #7 H3 5 1 5 0 108.641 -0.195 0.002 0.000 0.115
H4 C1 #7 H5 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115
H5 C1 #7 H4 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115
O1 C2 #8 N1 7 3 10 0 124.484 -2.668 0.010 -0.049 0.771
N1 C2 #8 O1 10 3 7 0 124.484 -2.668 0.031 -0.074 0.353
O1 C2 #8 C3 7 3 2 1 118.401 -4.222 0.010 -0.080 0.794
C3 C2 #8 O1 2 3 7 1 118.401 -4.222 0.037 -0.083 0.214
N1 C2 #8 C3 10 3 2 1 116.988 5.267 0.031 0.249 0.600
C3 C2 #8 N1 2 3 10 1 116.988 5.267 0.037 0.145 0.298
C1 C3 #9 C2 1 2 3 2 116.891 0.787 0.013 0.006 0.244
C2 C3 #9 C1 3 2 1 2 116.891 0.787 0.037 0.021 0.292
C1 C3 #9 C4 1 2 2 0 123.683 1.542 0.013 0.011 0.203
C4 C3 #9 C1 2 2 1 0 123.683 1.542 0.008 0.006 0.207
C2 C3 #9 C4 3 2 2 2 119.421 8.124 0.037 0.084 0.112
C4 C3 #9 C2 2 2 3 2 119.421 8.124 0.008 0.025 0.155
C3 C4 #10 C5 2 2 2 1 120.798 -0.752 0.008 -0.003 0.219
C5 C4 #10 C3 2 2 2 1 120.798 -0.752 0.005 -0.002 0.250
C3 C4 #10 H6 2 2 5 0 121.421 0.417 0.008 0.002 0.207
H6 C4 #10 C3 5 2 2 0 121.421 0.417 0.003 0.000 0.157
C5 C4 #10 H6 2 2 5 1 117.776 -0.666 0.005 -0.002 0.267
H6 C4 #10 C5 5 2 2 1 117.776 -0.666 0.003 -0.001 0.159
C4 C5 #11 C6 2 2 2 1 120.038 -1.512 0.005 -0.005 0.250
C6 C5 #11 C4 2 2 2 1 120.038 -1.512 0.004 -0.003 0.219
C4 C5 #11 H7 2 2 5 1 118.840 0.398 0.005 0.001 0.267
H7 C5 #11 C4 5 2 2 1 118.840 0.398 0.002 0.000 0.159
C6 C5 #11 H7 2 2 5 0 121.089 0.085 0.004 0.000 0.207
H7 C5 #11 C6 5 2 2 0 121.089 0.085 0.002 0.000 0.157
N1 C6 #12 C5 10 2 2 0 122.341 1.513 0.030 0.034 0.300
C5 C6 #12 N1 2 2 10 0 122.341 1.513 0.004 0.004 0.300
N1 C6 #12 H8 10 2 5 0 117.489 2.630 0.030 0.059 0.300
H8 C6 #12 N1 5 2 10 0 117.489 2.630 0.002 0.001 0.100
C5 C6 #12 H8 2 2 5 0 120.120 -0.884 0.004 -0.002 0.207
H8 C6 #12 C5 5 2 2 0 120.120 -0.884 0.002 -0.001 0.157
N1 C7 #13 N3 10 3 9 0 129.308 8.611 0.032 0.206 0.300
N3 C7 #13 N1 9 3 10 0 129.308 8.611 0.015 0.096 0.300
N1 C7 #13 C8 10 3 3 1 115.604 5.183 0.032 0.124 0.300
C8 C7 #13 N1 3 3 10 1 115.604 5.183 0.029 0.114 0.300
N3 C7 #13 C8 9 3 3 1 115.043 -0.661 0.015 -0.007 0.300
C8 C7 #13 N3 3 3 9 1 115.043 -0.661 0.029 -0.015 0.300
N2 C8 #14 C7 9 3 3 1 117.238 1.534 0.013 0.015 0.300
C7 C8 #14 N2 3 3 9 1 117.238 1.534 0.029 0.034 0.300
N2 C8 #14 C9 9 3 1 0 126.101 6.313 0.013 0.061 0.300
C9 C8 #14 N2 1 3 9 0 126.101 6.313 0.011 0.051 0.300
C7 C8 #14 C9 3 3 1 2 116.585 1.973 0.029 0.021 0.145
C9 C8 #14 C7 1 3 3 2 116.585 1.973 0.011 0.016 0.303
C8 C9 #15 H9 3 1 5 0 109.204 0.819 0.011 0.003 0.157
H9 C9 #15 C8 5 1 3 0 109.204 0.819 0.000 0.000 0.115
C8 C9 #15 H10 3 1 5 0 110.590 2.205 0.011 0.009 0.157
H10 C9 #15 C8 5 1 3 0 110.590 2.205 0.000 0.000 0.115
C8 C9 #15 H11 3 1 5 0 110.257 1.872 0.011 0.008 0.157
H11 C9 #15 C8 5 1 3 0 110.257 1.872 0.000 0.000 0.115
H9 C9 #15 H10 5 1 5 0 108.998 0.162 0.000 0.000 0.115
H10 C9 #15 H9 5 1 5 0 108.998 0.162 0.000 0.000 0.115
H9 C9 #15 H11 5 1 5 0 109.432 0.596 0.000 0.000 0.115
H11 C9 #15 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115
H10 C9 #15 H11 5 1 5 0 108.335 -0.501 0.000 0.000 0.115
H11 C9 #15 H10 5 1 5 0 108.335 -0.501 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2370
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 C7 #13 3 10 2 3 -3.727 -0.006 -0.020
C2 N1 C7 C6 #12 3 10 3 2 3.691 -0.006 -0.020
C6 N1 C7 C2 #8 2 10 3 3 -3.715 -0.006 -0.020
O1 C2 N1 C3 #9 7 3 10 2 -3.708 0.035 0.116
O1 C2 C3 N1 #4 7 3 2 10 3.474 0.031 0.116
N1 C2 C3 O1 #1 10 3 2 7 -3.429 0.030 0.116
C1 C3 C2 C4 #10 1 2 3 2 -0.656 0.000 0.026
C1 C3 C4 C2 #8 1 2 2 3 0.703 0.000 0.026
C2 C3 C4 C1 #7 3 2 2 1 -0.671 0.000 0.026
C3 C4 C5 H6 #21 2 2 2 5 0.718 0.000 0.013
C3 C4 H6 C5 #11 2 2 5 2 -0.723 0.000 0.013
C5 C4 H6 C3 #9 2 2 5 2 0.697 0.000 0.013
C4 C5 C6 H7 #22 2 2 2 5 1.812 0.001 0.013
C4 C5 H7 C6 #12 2 2 5 2 -1.791 0.001 0.013
C6 C5 H7 C4 #10 2 2 5 2 1.832 0.001 0.013
N1 C6 C5 H8 #23 10 2 2 5 -2.302 0.002 0.020
N1 C6 H8 C5 #11 10 2 5 2 2.193 0.002 0.020
C5 C6 H8 N1 #4 2 2 5 10 -2.249 0.002 0.020
N1 C7 N3 C8 #14 10 3 9 3 -2.327 0.015 0.130
N1 C7 C8 N3 #6 10 3 3 9 1.996 0.011 0.130
N3 C7 C8 N1 #4 9 3 3 10 -1.987 0.011 0.130
N2 C8 C7 C9 #15 9 3 3 1 -2.653 0.020 0.130
N2 C8 C9 C7 #13 9 3 1 3 2.920 0.024 0.130
C7 C8 C9 N2 #5 3 3 1 9 -2.638 0.020 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1904
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #8 N1 #4 C6 7 3 10 2 0 174.080 0.064 0.000 6.000 0.000
O1 C2 #8 N1 #4 C7 7 3 10 3 0 -10.200 0.617 0.776 -0.585 -0.145
O1 C2 #8 C3 #9 C1 7 3 2 1 1 5.487 -0.693 -0.401 2.028 -0.318
O1 C2 #8 C3 #9 C4 7 3 2 2 1 -173.760 0.024 0.362 1.978 0.000
O2 N2 #5 C8 #14 C7 6 9 3 3 0 -177.653 0.027 0.000 16.000 0.000
O2 N2 #5 C8 #14 C9 6 9 3 1 0 -0.938 0.004 0.000 16.000 0.000
O3 N3 #6 C7 #13 N1 6 9 3 10 0 -8.958 0.388 0.000 16.000 0.000
O3 N3 #6 C7 #13 C8 6 9 3 3 0 173.610 0.198 0.000 16.000 0.000
N1 C2 #8 C3 #9 C1 10 3 2 1 1 -178.412 0.001 -0.084 2.214 -0.610
N1 C2 #8 C3 #9 C4 10 3 2 2 1 2.341 0.476 0.095 1.583 0.380
N1 C6 #12 C5 #11 C4 10 2 2 2 0 1.081 0.004 0.000 12.000 0.000
N1 C6 #12 C5 #11 H7 10 2 2 5 0 178.965 0.004 0.000 12.000 0.000
N1 C7 #13 C8 #14 N2 10 3 3 9 1 -66.090 0.501 0.000 0.600 0.000
N1 C7 #13 C8 #14 C9 10 3 3 1 1 116.878 0.477 0.000 0.600 0.000
N2 C8 #14 C7 #13 N3 9 3 3 9 1 111.707 0.518 0.000 0.600 0.000
N2 C8 #14 C9 #15 H9 9 3 1 5 0 -72.730 0.397 0.000 0.400 0.300
N2 C8 #14 C9 #15 H10 9 3 1 5 0 167.330 0.051 0.000 0.400 0.300
N2 C8 #14 C9 #15 H11 9 3 1 5 0 47.539 0.249 0.000 0.400 0.300
N3 C7 #13 N1 #4 C2 9 3 10 3 0 147.230 1.758 0.000 6.000 0.000
N3 C7 #13 N1 #4 C6 9 3 10 2 0 -37.036 2.177 0.000 6.000 0.000
N3 C7 #13 C8 #14 C9 9 3 3 1 1 -65.326 0.495 0.000 0.600 0.000
C1 C3 #9 C4 #10 C5 1 2 2 2 0 179.538 0.001 0.000 12.000 0.000
C1 C3 #9 C4 #10 H6 1 2 2 5 0 0.379 0.001 0.000 12.000 0.000
C2 N1 #4 C6 #12 C5 3 10 2 2 0 0.103 0.000 0.000 6.000 0.000
C2 N1 #4 C6 #12 H8 3 10 2 5 0 177.507 0.011 0.000 6.000 0.000
C2 N1 #4 C7 #13 C8 3 10 3 3 2 -35.350 2.008 0.000 6.000 0.000
C2 C3 #9 C1 #7 H3 3 2 1 5 2 -60.700 0.000 0.000 0.000 -0.108
C2 C3 #9 C1 #7 H4 3 2 1 5 2 179.421 0.000 0.000 0.000 -0.108
C2 C3 #9 C1 #7 H5 3 2 1 5 2 59.635 0.000 0.000 0.000 -0.108
C2 C3 #9 C4 #10 C5 3 2 2 2 0 -1.269 0.006 0.000 12.000 0.000
C2 C3 #9 C4 #10 H6 3 2 2 5 0 179.573 0.001 0.000 12.000 0.000
C3 C2 #8 N1 #4 C6 2 3 10 2 2 -1.759 0.006 0.000 6.000 0.000
C3 C2 #8 N1 #4 C7 2 3 10 3 2 173.962 0.066 0.000 6.000 0.000
C3 C4 #10 C5 #11 C6 2 2 2 2 1 -0.439 0.971 0.094 1.621 0.877
C3 C4 #10 C5 #11 H7 2 2 2 5 1 -178.370 0.000 0.317 1.421 -0.870
C4 C3 #9 C1 #7 H3 2 2 1 5 0 118.512 -0.720 0.501 -0.410 -0.535
C4 C3 #9 C1 #7 H4 2 2 1 5 0 -1.367 -0.034 0.501 -0.410 -0.535
C4 C3 #9 C1 #7 H5 2 2 1 5 0 -121.153 -0.714 0.501 -0.410 -0.535
C4 C5 #11 C6 #12 H8 2 2 2 5 0 -176.257 0.051 0.000 12.000 0.000
C5 C6 #12 N1 #4 C7 2 2 10 3 0 -175.590 0.035 0.000 6.000 0.000
C6 N1 #4 C7 #13 C8 2 10 3 3 2 140.383 2.440 0.000 6.000 0.000
C6 C5 #11 C4 #10 H6 2 2 2 5 1 178.750 0.000 0.317 1.421 -0.870
C7 N1 #4 C6 #12 H8 3 10 2 5 0 1.815 0.006 0.000 6.000 0.000
C7 N3 #6 O3 #3 H2 3 9 6 21 0 -176.504 0.013 0.000 3.600 0.000
C7 C8 #14 C9 #15 H9 3 3 1 5 2 104.005 0.372 0.000 0.000 0.446
C7 C8 #14 C9 #15 H10 3 3 1 5 2 -15.935 0.373 0.000 0.000 0.446
C7 C8 #14 C9 #15 H11 3 3 1 5 2 -135.726 0.375 0.000 0.000 0.446
C8 N2 #5 O2 #2 H1 3 9 6 21 0 -178.387 0.003 0.000 3.600 0.000
H6 C4 #10 C5 #11 H7 5 2 2 5 1 0.819 -0.406 -0.406 1.767 0.000
H7 C5 #11 C6 #12 H8 5 2 2 5 0 1.627 0.010 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 12.6121
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
70.253 26.378 55.148 -28.770 32.518 11.357
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #2 O1 #1 3.977 -0.053 0.016 -0.069 15.841 3.526 0.076
N1 #4 O2 #2 4.313 -0.045 0.011 -0.056 5.874 3.742 0.071
N1 #4 O3 #3 2.768 1.321 2.322 -1.001 6.820 3.742 0.071
N2 #5 O1 #1 3.286 -0.017 0.270 -0.287 29.108 3.655 0.072
N2 #5 N1 #4 3.025 0.555 1.233 -0.678 9.516 3.841 0.072
N3 #6 O1 #1 3.983 -0.058 0.024 -0.082 24.077 3.655 0.072
N3 #6 N2 #5 3.296 0.045 0.403 -0.358 19.588 3.789 0.072
C1 #7 O1 #1 2.781 1.187 2.105 -0.917 -6.931 3.747 0.067
C1 #7 N1 #4 3.821 -0.069 0.095 -0.164 -2.036 3.914 0.070
C2 #8 O2 #2 4.343 -0.044 0.012 -0.056 -15.683 3.799 0.067
C2 #8 O3 #3 4.022 -0.060 0.032 -0.092 -16.918 3.799 0.067
C2 #8 N2 #5 3.318 0.098 0.488 -0.390 -31.138 3.892 0.069
C2 #8 N3 #6 3.616 -0.049 0.174 -0.223 -21.453 3.892 0.069
C3 #9 N2 #5 4.516 -0.047 0.014 -0.061 4.619 4.015 0.066
C4 #10 O1 #1 3.551 -0.024 0.206 -0.230 5.913 3.916 0.061
C4 #10 N1 #4 2.801 2.771 4.251 -1.480 3.001 4.055 0.068
C5 #11 O1 #1 4.044 -0.058 0.040 -0.099 6.936 3.916 0.061
C5 #11 O3 #3 3.994 -0.062 0.052 -0.114 4.151 3.936 0.063
C5 #11 N3 #6 4.338 -0.056 0.024 -0.080 5.824 4.015 0.066
C5 #11 C1 #7 3.818 -0.052 0.151 -0.204 -1.335 4.075 0.067
C5 #11 C2 #8 2.816 2.856 4.355 -1.499 -8.024 4.095 0.067
C6 #12 O1 #1 3.570 -0.029 0.194 -0.222 1.608 3.916 0.061
C6 #12 O3 #3 2.795 1.895 3.040 -1.146 1.613 3.936 0.063
C6 #12 N2 #5 4.001 -0.066 0.069 -0.136 1.724 4.015 0.066
C6 #12 N3 #6 3.014 1.023 1.873 -0.850 1.710 4.015 0.066
C6 #12 C1 #7 4.285 -0.061 0.035 -0.096 -0.434 4.075 0.067
C6 #12 C3 #9 2.791 4.015 5.884 -1.869 0.445 4.193 0.068
C7 #13 O1 #1 2.800 1.183 2.092 -0.909 -25.401 3.776 0.066
C7 #13 O2 #2 3.647 -0.063 0.113 -0.175 -11.577 3.799 0.067
C7 #13 C3 #9 3.771 -0.041 0.188 -0.229 -4.115 4.095 0.067
C7 #13 C4 #10 4.199 -0.065 0.049 -0.114 -5.979 4.095 0.067
C7 #13 C5 #11 3.656 -0.006 0.274 -0.280 -5.141 4.095 0.067
C8 #14 O1 #1 2.702 1.815 2.956 -1.141 -26.752 3.776 0.066
C8 #14 O3 #3 3.651 -0.063 0.111 -0.174 -8.821 3.799 0.067
C8 #14 C2 #8 2.859 1.818 2.977 -1.159 20.505 3.984 0.068
C8 #14 C3 #9 4.292 -0.062 0.037 -0.098 -3.683 4.095 0.067
C8 #14 C6 #12 3.668 -0.011 0.264 -0.275 -1.068 4.095 0.067
C9 #15 O1 #1 3.070 0.253 0.739 -0.486 -3.701 3.747 0.067
C9 #15 O2 #2 2.691 1.939 3.141 -1.202 -1.868 3.771 0.068
C9 #15 O3 #3 4.313 -0.044 0.012 -0.056 -1.565 3.771 0.068
C9 #15 N1 #4 3.571 -0.034 0.220 -0.254 -0.961 3.914 0.070
C9 #15 N3 #6 3.066 0.478 1.103 -0.625 -2.501 3.867 0.069
C9 #15 C2 #8 3.688 -0.049 0.167 -0.216 3.336 3.961 0.068
H1 #16 C8 #14 3.003 -0.015 0.106 -0.121 12.693 3.299 0.033
H2 #17 C7 #13 3.026 -0.018 0.097 -0.115 16.516 3.299 0.033
H3 #18 O1 #1 2.743 0.088 0.319 -0.231 0.000 3.280 0.036
H3 #18 C2 #8 2.840 0.238 0.509 -0.271 0.000 3.633 0.027
H3 #18 C4 #10 3.205 0.045 0.192 -0.147 0.000 3.793 0.025
H4 #19 C2 #8 3.498 -0.026 0.044 -0.070 0.000 3.633 0.027
H4 #19 C4 #10 2.648 0.896 1.397 -0.501 0.000 3.793 0.025
H5 #20 O1 #1 2.795 0.053 0.258 -0.205 0.000 3.280 0.036
H5 #20 C2 #8 2.831 0.250 0.527 -0.277 0.000 3.633 0.027
H5 #20 C4 #10 3.219 0.040 0.183 -0.143 0.000 3.793 0.025
H6 #21 C1 #7 2.755 0.331 0.648 -0.317 1.841 3.599 0.028
H6 #21 C2 #8 3.465 -0.025 0.050 -0.075 6.542 3.633 0.027
H6 #21 C6 #12 3.361 0.002 0.110 -0.108 -0.449 3.793 0.025
H6 #21 H4 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022
H7 #22 N1 #4 3.378 -0.026 0.058 -0.084 -2.496 3.563 0.030
H7 #22 C2 #8 3.901 -0.023 0.011 -0.034 7.760 3.633 0.027
H7 #22 C3 #9 3.379 -0.001 0.103 -0.104 -1.349 3.793 0.025
H7 #22 H6 #21 2.465 0.063 0.208 -0.145 2.229 2.970 0.022
H8 #23 O3 #3 2.315 1.324 2.056 -0.732 -7.099 3.325 0.035
H8 #23 N3 #6 2.748 0.240 0.533 -0.293 -9.133 3.489 0.031
H8 #23 C2 #8 3.387 -0.020 0.066 -0.087 6.690 3.633 0.027
H8 #23 C3 #9 3.875 -0.024 0.019 -0.043 -1.571 3.793 0.025
H8 #23 C4 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H8 #23 C7 #13 2.607 0.737 1.206 -0.469 7.171 3.633 0.027
H8 #23 H7 #22 2.442 0.076 0.230 -0.154 2.249 2.970 0.022
H9 #24 O2 #2 2.863 0.035 0.222 -0.187 0.000 3.325 0.035
H9 #24 N2 #5 2.906 0.083 0.288 -0.205 0.000 3.489 0.031
H9 #24 N3 #6 3.303 -0.027 0.062 -0.089 0.000 3.489 0.031
H9 #24 C7 #13 3.170 0.015 0.148 -0.133 0.000 3.633 0.027
H10 #25 O1 #1 2.991 -0.017 0.115 -0.132 0.000 3.280 0.036
H10 #25 N1 #4 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030
H10 #25 N2 #5 3.362 -0.030 0.050 -0.079 0.000 3.489 0.031
H10 #25 N3 #6 2.941 0.061 0.251 -0.189 0.000 3.489 0.031
H10 #25 C2 #8 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027
H10 #25 C7 #13 2.609 0.730 1.197 -0.467 0.000 3.633 0.027
H11 #26 O1 #1 2.994 -0.018 0.113 -0.131 0.000 3.280 0.036
H11 #26 O2 #2 2.542 0.423 0.825 -0.402 0.000 3.325 0.035
H11 #26 N2 #5 2.778 0.200 0.474 -0.273 0.000 3.489 0.031
H11 #26 C2 #8 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027
H11 #26 C7 #13 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRIS(ETHYLSULFONYL)-AMINE 981051411
New Structure Name/Conformational Index: DODNOZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S1 #2 SO2N O1 #3 O2S O2 #4 O2S
C1 #5 CR C2 #6 CR S2 #7 SO2N O3 #8 O2S
O4 #9 O2S C3 #10 CR C4 #11 CR S3 #12 SO2N
O5 #13 O2S O6 #14 O2S C7 #15 CR C8 #16 CR
H11 #17 HC H12 #18 HC H21 #19 HC H22 #20 HC
H23 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC
H42 #25 HC H43 #26 HC H71 #27 HC H72 #28 HC
H81 #29 HC H82 #30 HC H83 #31 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S1 #2 18 O1 #3 32 O2 #4 32
C1 #5 1 C2 #6 1 S2 #7 18 O3 #8 32
O4 #9 32 C3 #10 1 C4 #11 1 S3 #12 18
O5 #13 32 O6 #14 32 C7 #15 1 C8 #16 1
H11 #17 5 H12 #18 5 H21 #19 5 H22 #20 5
H23 #21 5 H31 #22 5 H32 #23 5 H41 #24 5
H42 #25 5 H43 #26 5 H71 #27 5 H72 #28 5
H81 #29 5 H82 #30 5 H83 #31 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C1 #5 0.000 C2 #6 0.000 S2 #7 0.000 O3 #8 0.000
O4 #9 0.000 C3 #10 0.000 C4 #11 0.000 S3 #12 0.000
O5 #13 0.000 O6 #14 0.000 C7 #15 0.000 C8 #16 0.000
H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000
H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000
H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000
H81 #29 0.000 H82 #30 0.000 H83 #31 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.414 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650
C1 #5 0.105 C2 #6 0.000 S2 #7 1.333 O3 #8 -0.650
O4 #9 -0.650 C3 #10 0.105 C4 #11 0.000 S3 #12 1.333
O5 #13 -0.650 O6 #14 -0.650 C7 #15 0.105 C8 #16 0.000
H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000
H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000
H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000
H81 #29 0.000 H82 #30 0.000 H83 #31 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -309.76323
Bond Stretching 2.05165
Angle Bending 9.21588
Out-of-Plane Bending 0.00000
Stretch-Bend -0.07239
Bond Torsion
Rotatable Bonds -5.35859
Ring Bonds 0.00000
Total Torsion -5.35859
Nonbonded
vdW Repulsion 50.97077
vdW Attraction -38.02641
Net vdW 12.94436
Electrostatic -328.54414
RMS gradient = 4.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S1 #2 43 18 0 1.662 1.710 -0.048 0.615 3.301
N1 #1 S2 #7 43 18 0 1.671 1.710 -0.039 0.399 3.301
N1 #1 S3 #12 43 18 0 1.665 1.710 -0.045 0.530 3.301
S1 #2 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748
S1 #2 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #2 C1 #5 18 1 0 1.796 1.772 0.024 0.131 3.258
C1 #5 C2 #6 1 1 0 1.514 1.508 0.006 0.011 4.258
C1 #5 H11 #17 1 5 0 1.090 1.093 -0.003 0.003 4.766
C1 #5 H12 #18 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #6 H21 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #6 H22 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H23 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
S2 #7 O3 #8 18 32 0 1.450 1.450 0.000 0.000 10.748
S2 #7 O4 #9 18 32 0 1.448 1.450 -0.002 0.002 10.748
S2 #7 C3 #10 18 1 0 1.793 1.772 0.021 0.101 3.258
C3 #10 C4 #11 1 1 0 1.515 1.508 0.007 0.015 4.258
C3 #10 H31 #22 1 5 0 1.089 1.093 -0.004 0.005 4.766
C3 #10 H32 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #11 H41 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #11 H42 #25 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #11 H43 #26 1 5 0 1.095 1.093 0.002 0.001 4.766
S3 #12 O5 #13 18 32 0 1.449 1.450 -0.001 0.000 10.748
S3 #12 O6 #14 18 32 0 1.450 1.450 0.000 0.000 10.748
S3 #12 C7 #15 18 1 0 1.801 1.772 0.029 0.192 3.258
C7 #15 C8 #16 1 1 0 1.518 1.508 0.010 0.030 4.258
C7 #15 H71 #27 1 5 0 1.090 1.093 -0.003 0.002 4.766
C7 #15 H72 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C8 #16 H81 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C8 #16 H82 #30 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #16 H83 #31 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.0517
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 116.356 120.463 -4.107 0.435 1.144
S1 N1 #1 S3 18 43 18 0 118.031 120.463 -2.432 0.151 1.144
S2 N1 #1 S3 18 43 18 0 116.719 120.463 -3.744 0.361 1.144
N1 S1 #2 O1 43 18 32 0 108.738 108.548 0.190 0.001 1.569
N1 S1 #2 O2 43 18 32 0 108.866 108.548 0.318 0.003 1.569
N1 S1 #2 C1 43 18 1 0 106.803 98.014 8.789 2.303 1.449
O1 S1 #2 O2 32 18 32 0 119.573 120.924 -1.351 0.063 1.569
O1 S1 #2 C1 32 18 1 0 104.306 107.066 -2.760 0.246 1.446
O2 S1 #2 C1 32 18 1 0 107.817 107.066 0.751 0.018 1.446
S1 C1 #5 C2 18 1 1 0 113.596 109.315 4.281 0.426 1.093
S1 C1 #5 H11 18 1 5 0 110.062 106.855 3.207 0.146 0.663
S1 C1 #5 H12 18 1 5 0 105.343 106.855 -1.512 0.034 0.663
C2 C1 #5 H11 1 1 5 0 111.955 110.549 1.406 0.027 0.636
C2 C1 #5 H12 1 1 5 0 109.189 110.549 -1.360 0.026 0.636
H11 C1 #5 H12 5 1 5 0 106.217 108.836 -2.619 0.079 0.516
C1 C2 #6 H21 1 1 5 0 110.129 110.549 -0.420 0.002 0.636
C1 C2 #6 H22 1 1 5 0 111.651 110.549 1.102 0.017 0.636
C1 C2 #6 H23 1 1 5 0 111.177 110.549 0.628 0.005 0.636
H21 C2 #6 H22 5 1 5 0 107.704 108.836 -1.132 0.015 0.516
H21 C2 #6 H23 5 1 5 0 107.991 108.836 -0.845 0.008 0.516
H22 C2 #6 H23 5 1 5 0 108.045 108.836 -0.791 0.007 0.516
N1 S2 #7 O3 43 18 32 0 110.384 108.548 1.836 0.114 1.569
N1 S2 #7 O4 43 18 32 0 109.122 108.548 0.574 0.011 1.569
N1 S2 #7 C3 43 18 1 0 104.586 98.014 6.572 1.309 1.449
O3 S2 #7 O4 32 18 32 0 117.688 120.924 -3.236 0.368 1.569
O3 S2 #7 C3 32 18 1 0 105.659 107.066 -1.407 0.063 1.446
O4 S2 #7 C3 32 18 1 0 108.544 107.066 1.478 0.069 1.446
S2 C3 #10 C4 18 1 1 0 112.818 109.315 3.503 0.287 1.093
S2 C3 #10 H31 18 1 5 0 109.992 106.855 3.137 0.140 0.663
S2 C3 #10 H32 18 1 5 0 105.755 106.855 -1.100 0.018 0.663
C4 C3 #10 H31 1 1 5 0 111.423 110.549 0.874 0.011 0.636
C4 C3 #10 H32 1 1 5 0 109.524 110.549 -1.025 0.015 0.636
H31 C3 #10 H32 5 1 5 0 107.011 108.836 -1.825 0.038 0.516
C3 C4 #11 H41 1 1 5 0 111.562 110.549 1.013 0.014 0.636
C3 C4 #11 H42 1 1 5 0 110.209 110.549 -0.340 0.002 0.636
C3 C4 #11 H43 1 1 5 0 111.226 110.549 0.677 0.006 0.636
H41 C4 #11 H42 5 1 5 0 108.026 108.836 -0.810 0.007 0.516
H41 C4 #11 H43 5 1 5 0 107.694 108.836 -1.142 0.015 0.516
H42 C4 #11 H43 5 1 5 0 107.982 108.836 -0.854 0.008 0.516
N1 S3 #12 O5 43 18 32 0 108.281 108.548 -0.267 0.002 1.569
N1 S3 #12 O6 43 18 32 0 109.224 108.548 0.676 0.016 1.569
N1 S3 #12 C7 43 18 1 0 104.852 98.014 6.838 1.414 1.449
O5 S3 #12 O6 32 18 32 0 117.146 120.924 -3.778 0.504 1.569
O5 S3 #12 C7 32 18 1 0 109.481 107.066 2.415 0.182 1.446
O6 S3 #12 C7 32 18 1 0 107.173 107.066 0.107 0.000 1.446
S3 C7 #15 C8 18 1 1 0 110.911 109.315 1.596 0.060 1.093
S3 C7 #15 H71 18 1 5 0 109.289 106.855 2.434 0.085 0.663
S3 C7 #15 H72 18 1 5 0 107.918 106.855 1.063 0.016 0.663
C8 C7 #15 H71 1 1 5 0 109.275 110.549 -1.274 0.023 0.636
C8 C7 #15 H72 1 1 5 0 109.907 110.549 -0.642 0.006 0.636
H71 C7 #15 H72 5 1 5 0 109.517 108.836 0.681 0.005 0.516
C7 C8 #16 H81 1 1 5 0 111.052 110.549 0.503 0.004 0.636
C7 C8 #16 H82 1 1 5 0 110.305 110.549 -0.244 0.001 0.636
C7 C8 #16 H83 1 1 5 0 111.212 110.549 0.663 0.006 0.636
H81 C8 #16 H82 5 1 5 0 108.233 108.836 -0.603 0.004 0.516
H81 C8 #16 H83 5 1 5 0 107.821 108.836 -1.015 0.012 0.516
H82 C8 #16 H83 5 1 5 0 108.101 108.836 -0.735 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 9.2159
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 116.356 -4.107 -0.048 0.250 0.500
S2 N1 #1 S1 18 43 18 0 116.356 -4.107 -0.039 0.203 0.500
S1 N1 #1 S3 18 43 18 0 118.031 -2.432 -0.048 0.148 0.500
S3 N1 #1 S1 18 43 18 0 118.031 -2.432 -0.045 0.138 0.500
S2 N1 #1 S3 18 43 18 0 116.719 -3.744 -0.039 0.185 0.500
S3 N1 #1 S2 18 43 18 0 116.719 -3.744 -0.045 0.212 0.500
N1 S1 #2 O1 43 18 32 0 108.738 0.190 -0.048 -0.007 0.281
O1 S1 #2 N1 32 18 43 0 108.738 0.190 0.001 0.000 0.384
N1 S1 #2 O2 43 18 32 0 108.866 0.318 -0.048 -0.011 0.281
O2 S1 #2 N1 32 18 43 0 108.866 0.318 -0.001 0.000 0.384
N1 S1 #2 C1 43 18 1 0 106.803 8.789 -0.048 -0.649 0.607
C1 S1 #2 N1 1 18 43 0 106.803 8.789 0.024 -0.004 -0.008
O1 S1 #2 O2 32 18 32 0 119.573 -1.351 0.001 -0.002 0.404
O2 S1 #2 O1 32 18 32 0 119.573 -1.351 -0.001 0.002 0.404
O1 S1 #2 C1 32 18 1 0 104.306 -2.760 0.001 -0.003 0.390
C1 S1 #2 O1 1 18 32 0 104.306 -2.760 0.024 0.015 -0.091
O2 S1 #2 C1 32 18 1 0 107.817 0.751 -0.001 -0.001 0.390
C1 S1 #2 O2 1 18 32 0 107.817 0.751 0.024 -0.004 -0.091
S1 C1 #5 C2 18 1 1 0 113.596 4.281 0.024 0.130 0.500
C2 C1 #5 S1 1 1 18 0 113.596 4.281 0.006 0.019 0.300
S1 C1 #5 H11 18 1 5 0 110.062 3.207 0.024 0.042 0.218
H11 C1 #5 S1 5 1 18 0 110.062 3.207 -0.003 -0.003 0.121
S1 C1 #5 H12 18 1 5 0 105.343 -1.512 0.024 -0.020 0.218
H12 C1 #5 S1 5 1 18 0 105.343 -1.512 0.004 -0.002 0.121
C2 C1 #5 H11 1 1 5 0 111.955 1.406 0.006 0.005 0.227
H11 C1 #5 C2 5 1 1 0 111.955 1.406 -0.003 -0.001 0.070
C2 C1 #5 H12 1 1 5 0 109.189 -1.360 0.006 -0.005 0.227
H12 C1 #5 C2 5 1 1 0 109.189 -1.360 0.004 -0.001 0.070
H11 C1 #5 H12 5 1 5 0 106.217 -2.619 -0.003 0.002 0.115
H12 C1 #5 H11 5 1 5 0 106.217 -2.619 0.004 -0.003 0.115
C1 C2 #6 H21 1 1 5 0 110.129 -0.420 0.006 -0.001 0.227
H21 C2 #6 C1 5 1 1 0 110.129 -0.420 0.001 0.000 0.070
C1 C2 #6 H22 1 1 5 0 111.651 1.102 0.006 0.004 0.227
H22 C2 #6 C1 5 1 1 0 111.651 1.102 0.000 0.000 0.070
C1 C2 #6 H23 1 1 5 0 111.177 0.628 0.006 0.002 0.227
H23 C2 #6 C1 5 1 1 0 111.177 0.628 0.001 0.000 0.070
H21 C2 #6 H22 5 1 5 0 107.704 -1.132 0.001 0.000 0.115
H22 C2 #6 H21 5 1 5 0 107.704 -1.132 0.000 0.000 0.115
H21 C2 #6 H23 5 1 5 0 107.991 -0.845 0.001 0.000 0.115
H23 C2 #6 H21 5 1 5 0 107.991 -0.845 0.001 0.000 0.115
H22 C2 #6 H23 5 1 5 0 108.045 -0.791 0.000 0.000 0.115
H23 C2 #6 H22 5 1 5 0 108.045 -0.791 0.001 0.000 0.115
N1 S2 #7 O3 43 18 32 0 110.384 1.836 -0.039 -0.051 0.281
O3 S2 #7 N1 32 18 43 0 110.384 1.836 0.000 0.000 0.384
N1 S2 #7 O4 43 18 32 0 109.122 0.574 -0.039 -0.016 0.281
O4 S2 #7 N1 32 18 43 0 109.122 0.574 -0.002 -0.001 0.384
N1 S2 #7 C3 43 18 1 0 104.586 6.572 -0.039 -0.395 0.607
C3 S2 #7 N1 1 18 43 0 104.586 6.572 0.021 -0.003 -0.008
O3 S2 #7 O4 32 18 32 0 117.688 -3.236 0.000 0.001 0.404
O4 S2 #7 O3 32 18 32 0 117.688 -3.236 -0.002 0.006 0.404
O3 S2 #7 C3 32 18 1 0 105.659 -1.407 0.000 0.000 0.390
C3 S2 #7 O3 1 18 32 0 105.659 -1.407 0.021 0.007 -0.091
O4 S2 #7 C3 32 18 1 0 108.544 1.478 -0.002 -0.003 0.390
C3 S2 #7 O4 1 18 32 0 108.544 1.478 0.021 -0.007 -0.091
S2 C3 #10 C4 18 1 1 0 112.818 3.503 0.021 0.093 0.500
C4 C3 #10 S2 1 1 18 0 112.818 3.503 0.007 0.019 0.300
S2 C3 #10 H31 18 1 5 0 109.992 3.137 0.021 0.036 0.218
H31 C3 #10 S2 5 1 18 0 109.992 3.137 -0.004 -0.004 0.121
S2 C3 #10 H32 18 1 5 0 105.755 -1.100 0.021 -0.013 0.218
H32 C3 #10 S2 5 1 18 0 105.755 -1.100 0.003 -0.001 0.121
C4 C3 #10 H31 1 1 5 0 111.423 0.874 0.007 0.004 0.227
H31 C3 #10 C4 5 1 1 0 111.423 0.874 -0.004 -0.001 0.070
C4 C3 #10 H32 1 1 5 0 109.524 -1.025 0.007 -0.004 0.227
H32 C3 #10 C4 5 1 1 0 109.524 -1.025 0.003 -0.001 0.070
H31 C3 #10 H32 5 1 5 0 107.011 -1.825 -0.004 0.002 0.115
H32 C3 #10 H31 5 1 5 0 107.011 -1.825 0.003 -0.002 0.115
C3 C4 #11 H41 1 1 5 0 111.562 1.013 0.007 0.004 0.227
H41 C4 #11 C3 5 1 1 0 111.562 1.013 -0.001 0.000 0.070
C3 C4 #11 H42 1 1 5 0 110.209 -0.340 0.007 -0.001 0.227
H42 C4 #11 C3 5 1 1 0 110.209 -0.340 0.001 0.000 0.070
C3 C4 #11 H43 1 1 5 0 111.226 0.677 0.007 0.003 0.227
H43 C4 #11 C3 5 1 1 0 111.226 0.677 0.002 0.000 0.070
H41 C4 #11 H42 5 1 5 0 108.026 -0.810 -0.001 0.000 0.115
H42 C4 #11 H41 5 1 5 0 108.026 -0.810 0.001 0.000 0.115
H41 C4 #11 H43 5 1 5 0 107.694 -1.142 -0.001 0.000 0.115
H43 C4 #11 H41 5 1 5 0 107.694 -1.142 0.002 -0.001 0.115
H42 C4 #11 H43 5 1 5 0 107.982 -0.854 0.001 0.000 0.115
H43 C4 #11 H42 5 1 5 0 107.982 -0.854 0.002 0.000 0.115
N1 S3 #12 O5 43 18 32 0 108.281 -0.267 -0.045 0.009 0.281
O5 S3 #12 N1 32 18 43 0 108.281 -0.267 -0.001 0.000 0.384
N1 S3 #12 O6 43 18 32 0 109.224 0.676 -0.045 -0.022 0.281
O6 S3 #12 N1 32 18 43 0 109.224 0.676 0.000 0.000 0.384
N1 S3 #12 C7 43 18 1 0 104.852 6.838 -0.045 -0.470 0.607
C7 S3 #12 N1 1 18 43 0 104.852 6.838 0.029 -0.004 -0.008
O5 S3 #12 O6 32 18 32 0 117.146 -3.778 -0.001 0.002 0.404
O6 S3 #12 O5 32 18 32 0 117.146 -3.778 0.000 0.001 0.404
O5 S3 #12 C7 32 18 1 0 109.481 2.415 -0.001 -0.001 0.390
C7 S3 #12 O5 1 18 32 0 109.481 2.415 0.029 -0.016 -0.091
O6 S3 #12 C7 32 18 1 0 107.173 0.107 0.000 0.000 0.390
C7 S3 #12 O6 1 18 32 0 107.173 0.107 0.029 -0.001 -0.091
S3 C7 #15 C8 18 1 1 0 110.911 1.596 0.029 0.059 0.500
C8 C7 #15 S3 1 1 18 0 110.911 1.596 0.010 0.012 0.300
S3 C7 #15 H71 18 1 5 0 109.289 2.434 0.029 0.039 0.218
H71 C7 #15 S3 5 1 18 0 109.289 2.434 -0.003 -0.002 0.121
S3 C7 #15 H72 18 1 5 0 107.918 1.063 0.029 0.017 0.218
H72 C7 #15 S3 5 1 18 0 107.918 1.063 -0.001 0.000 0.121
C8 C7 #15 H71 1 1 5 0 109.275 -1.274 0.010 -0.007 0.227
H71 C7 #15 C8 5 1 1 0 109.275 -1.274 -0.003 0.001 0.070
C8 C7 #15 H72 1 1 5 0 109.907 -0.642 0.010 -0.004 0.227
H72 C7 #15 C8 5 1 1 0 109.907 -0.642 -0.001 0.000 0.070
H71 C7 #15 H72 5 1 5 0 109.517 0.681 -0.003 -0.001 0.115
H72 C7 #15 H71 5 1 5 0 109.517 0.681 -0.001 0.000 0.115
C7 C8 #16 H81 1 1 5 0 111.052 0.503 0.010 0.003 0.227
H81 C8 #16 C7 5 1 1 0 111.052 0.503 0.002 0.000 0.070
C7 C8 #16 H82 1 1 5 0 110.305 -0.244 0.010 -0.001 0.227
H82 C8 #16 C7 5 1 1 0 110.305 -0.244 0.001 0.000 0.070
C7 C8 #16 H83 1 1 5 0 111.212 0.663 0.010 0.004 0.227
H83 C8 #16 C7 5 1 1 0 111.212 0.663 0.002 0.000 0.070
H81 C8 #16 H82 5 1 5 0 108.233 -0.603 0.002 0.000 0.115
H82 C8 #16 H81 5 1 5 0 108.233 -0.603 0.001 0.000 0.115
H81 C8 #16 H83 5 1 5 0 107.821 -1.015 0.002 0.000 0.115
H83 C8 #16 H81 5 1 5 0 107.821 -1.015 0.002 0.000 0.115
H82 C8 #16 H83 5 1 5 0 108.101 -0.735 0.001 0.000 0.115
H83 C8 #16 H82 5 1 5 0 108.101 -0.735 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0724
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 S3 #12 18 43 18 18 29.301 0.000 0.000
S1 N1 S3 S2 #7 18 43 18 18 -29.789 0.000 0.000
S2 N1 S3 S1 #2 18 43 18 18 29.403 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S1 #2 C1 #5 C2 43 18 1 1 0 46.245 0.012 0.000 0.000 0.100
N1 S1 #2 C1 #5 H11 43 18 1 5 0 -80.186 -0.369 0.000 -0.412 0.121
N1 S1 #2 C1 #5 H12 43 18 1 5 0 165.703 -0.009 0.000 -0.412 0.121
N1 S2 #7 C3 #10 C4 43 18 1 1 0 58.449 0.000 0.000 0.000 0.100
N1 S2 #7 C3 #10 H31 43 18 1 5 0 -66.633 -0.344 0.000 -0.412 0.121
N1 S2 #7 C3 #10 H32 43 18 1 5 0 178.147 0.000 0.000 -0.412 0.121
N1 S3 #12 C7 #15 C8 43 18 1 1 0 -175.497 0.001 0.000 0.000 0.100
N1 S3 #12 C7 #15 H71 43 18 1 5 0 63.965 -0.331 0.000 -0.412 0.121
N1 S3 #12 C7 #15 H72 43 18 1 5 0 -55.057 -0.275 0.000 -0.412 0.121
S1 N1 #1 S2 #7 O3 18 43 18 32 0 -168.660 0.030 0.000 0.000 0.350
S1 N1 #1 S2 #7 O4 18 43 18 32 0 -37.856 0.105 0.000 0.000 0.350
S1 N1 #1 S2 #7 C3 18 43 18 1 0 78.122 0.073 0.000 0.000 0.350
S1 N1 #1 S3 #12 O5 18 43 18 32 0 -152.442 0.153 0.000 0.000 0.350
S1 N1 #1 S3 #12 O6 18 43 18 32 0 -23.828 0.231 0.000 0.000 0.350
S1 N1 #1 S3 #12 C7 18 43 18 1 0 90.753 0.182 0.000 0.000 0.350
S1 C1 #5 C2 #6 H21 18 1 1 5 0 174.765 0.006 0.000 0.000 0.300
S1 C1 #5 C2 #6 H22 18 1 1 5 0 -65.633 0.006 0.000 0.000 0.300
S1 C1 #5 C2 #6 H23 18 1 1 5 0 55.110 0.005 0.000 0.000 0.300
O1 S1 #2 N1 #1 S2 32 18 43 18 0 -38.288 0.101 0.000 0.000 0.350
O1 S1 #2 N1 #1 S3 32 18 43 18 0 175.384 0.005 0.000 0.000 0.350
O1 S1 #2 C1 #5 C2 32 18 1 1 0 -68.799 0.005 0.000 0.000 0.100
O1 S1 #2 C1 #5 H11 32 18 1 5 0 164.769 0.099 0.000 0.585 0.388
O1 S1 #2 C1 #5 H12 32 18 1 5 0 50.659 0.373 0.000 0.585 0.388
O2 S1 #2 N1 #1 S2 32 18 43 18 0 93.522 0.207 0.000 0.000 0.350
O2 S1 #2 N1 #1 S3 32 18 43 18 0 -52.806 0.012 0.000 0.000 0.350
O2 S1 #2 C1 #5 C2 32 18 1 1 0 163.107 0.018 0.000 0.000 0.100
O2 S1 #2 C1 #5 H11 32 18 1 5 0 36.676 0.336 0.000 0.585 0.388
O2 S1 #2 C1 #5 H12 32 18 1 5 0 -77.435 0.633 0.000 0.585 0.388
C1 S1 #2 N1 #1 S2 1 18 43 18 0 -150.313 0.172 0.000 0.000 0.350
C1 S1 #2 N1 #1 S3 1 18 43 18 0 63.359 0.003 0.000 0.000 0.350
S2 N1 #1 S3 #12 O5 18 43 18 32 0 61.350 0.000 0.000 0.000 0.350
S2 N1 #1 S3 #12 O6 18 43 18 32 0 -170.035 0.023 0.000 0.000 0.350
S2 N1 #1 S3 #12 C7 18 43 18 1 0 -55.454 0.005 0.000 0.000 0.350
S2 C3 #10 C4 #11 H41 18 1 1 5 0 -61.942 0.001 0.000 0.000 0.300
S2 C3 #10 C4 #11 H42 18 1 1 5 0 178.056 0.001 0.000 0.000 0.300
S2 C3 #10 C4 #11 H43 18 1 1 5 0 58.328 0.001 0.000 0.000 0.300
O3 S2 #7 N1 #1 S3 32 18 43 18 0 -21.883 0.247 0.000 0.000 0.350
O3 S2 #7 C3 #10 C4 32 18 1 1 0 -58.084 0.000 0.000 0.000 0.100
O3 S2 #7 C3 #10 H31 32 18 1 5 0 176.834 0.004 0.000 0.585 0.388
O3 S2 #7 C3 #10 H32 32 18 1 5 0 61.614 0.453 0.000 0.585 0.388
O4 S2 #7 N1 #1 S3 32 18 43 18 0 108.921 0.321 0.000 0.000 0.350
O4 S2 #7 C3 #10 C4 32 18 1 1 0 174.828 0.002 0.000 0.000 0.100
O4 S2 #7 C3 #10 H31 32 18 1 5 0 49.747 0.368 0.000 0.585 0.388
O4 S2 #7 C3 #10 H32 32 18 1 5 0 -65.474 0.492 0.000 0.585 0.388
C3 S2 #7 N1 #1 S3 1 18 43 18 0 -135.101 0.298 0.000 0.000 0.350
S3 C7 #15 C8 #16 H81 18 1 1 5 0 -59.499 0.000 0.000 0.000 0.300
S3 C7 #15 C8 #16 H82 18 1 1 5 0 -179.491 0.000 0.000 0.000 0.300
S3 C7 #15 C8 #16 H83 18 1 1 5 0 60.578 0.000 0.000 0.000 0.300
O5 S3 #12 C7 #15 C8 32 18 1 1 0 68.525 0.005 0.000 0.000 0.100
O5 S3 #12 C7 #15 H71 32 18 1 5 0 -52.013 0.380 0.000 0.585 0.388
O5 S3 #12 C7 #15 H72 32 18 1 5 0 -171.035 0.035 0.000 0.585 0.388
O6 S3 #12 C7 #15 C8 32 18 1 1 0 -59.489 0.000 0.000 0.000 0.100
O6 S3 #12 C7 #15 H71 32 18 1 5 0 179.973 0.000 0.000 0.585 0.388
O6 S3 #12 C7 #15 H72 32 18 1 5 0 60.950 0.447 0.000 0.585 0.388
H11 C1 #5 C2 #6 H21 5 1 1 5 0 -59.807 -0.822 0.284 -1.386 0.314
H11 C1 #5 C2 #6 H22 5 1 1 5 0 59.795 -0.822 0.284 -1.386 0.314
H11 C1 #5 C2 #6 H23 5 1 1 5 0 -179.462 0.000 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H21 5 1 1 5 0 57.523 -0.767 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H22 5 1 1 5 0 177.125 -0.002 0.284 -1.386 0.314
H12 C1 #5 C2 #6 H23 5 1 1 5 0 -62.132 -0.874 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H41 5 1 1 5 0 62.358 -0.879 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H42 5 1 1 5 0 -57.644 -0.770 0.284 -1.386 0.314
H31 C3 #10 C4 #11 H43 5 1 1 5 0 -177.372 -0.001 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H41 5 1 1 5 0 -179.441 0.000 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H42 5 1 1 5 0 60.557 -0.839 0.284 -1.386 0.314
H32 C3 #10 C4 #11 H43 5 1 1 5 0 -59.171 -0.807 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H81 5 1 1 5 0 61.048 -0.850 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H82 5 1 1 5 0 -58.945 -0.802 0.284 -1.386 0.314
H71 C7 #15 C8 #16 H83 5 1 1 5 0 -178.876 0.000 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H81 5 1 1 5 0 -178.750 0.000 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H82 5 1 1 5 0 61.258 -0.855 0.284 -1.386 0.314
H72 C7 #15 C8 #16 H83 5 1 1 5 0 -58.674 -0.795 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -5.3586
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-320.958 12.944 50.971 -38.026 -328.544 -5.359
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #6 N1 #1 3.116 0.451 1.064 -0.613 0.000 3.914 0.070
C2 #6 O1 #3 3.180 0.159 0.595 -0.436 0.000 3.795 0.069
C2 #6 O2 #4 3.948 -0.065 0.041 -0.107 0.000 3.795 0.069
S2 #7 O1 #3 3.022 1.015 2.276 -1.261 -70.231 3.830 0.136
S2 #7 O2 #4 3.552 -0.094 0.350 -0.443 -59.895 3.830 0.136
S2 #7 C1 #5 4.267 -0.115 0.052 -0.167 8.088 3.968 0.135
S2 #7 C2 #6 4.455 -0.096 0.030 -0.126 0.000 3.968 0.135
O3 #8 S1 #2 4.064 -0.121 0.063 -0.184 -52.443 3.830 0.136
O4 #9 S1 #2 3.030 0.972 2.212 -1.240 -70.049 3.830 0.136
O4 #9 O1 #3 3.012 0.209 0.713 -0.504 45.823 3.620 0.076
O4 #9 O2 #4 3.306 -0.038 0.238 -0.276 41.807 3.620 0.076
C3 #10 S1 #2 3.513 0.014 0.609 -0.595 9.800 3.968 0.135
C3 #10 O1 #3 3.040 0.401 0.983 -0.583 -7.349 3.795 0.069
C3 #10 C2 #6 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068
C4 #11 N1 #1 3.170 0.333 0.883 -0.549 0.000 3.914 0.070
C4 #11 S1 #2 4.130 -0.127 0.080 -0.207 0.000 3.968 0.135
C4 #11 O1 #3 3.866 -0.068 0.054 -0.122 0.000 3.795 0.069
C4 #11 C2 #6 3.975 -0.067 0.060 -0.127 0.000 3.938 0.068
C4 #11 O3 #8 3.086 0.305 0.835 -0.529 0.000 3.795 0.069
C4 #11 O4 #9 3.966 -0.064 0.039 -0.103 0.000 3.795 0.069
S3 #12 O1 #3 4.067 -0.121 0.062 -0.183 -52.403 3.830 0.136
S3 #12 O2 #4 3.176 0.402 1.318 -0.917 -66.887 3.830 0.136
S3 #12 C1 #5 3.410 0.144 0.866 -0.721 10.091 3.968 0.135
S3 #12 C2 #6 3.738 -0.112 0.286 -0.398 0.000 3.968 0.135
S3 #12 O3 #8 2.976 1.286 2.678 -1.392 -71.296 3.830 0.136
S3 #12 O4 #9 3.712 -0.131 0.202 -0.333 -57.358 3.830 0.136
S3 #12 C3 #10 4.138 -0.126 0.078 -0.205 8.339 3.968 0.135
S3 #12 C4 #11 4.231 -0.118 0.059 -0.177 0.000 3.968 0.135
O5 #13 S1 #2 4.004 -0.126 0.076 -0.203 -53.215 3.830 0.136
O5 #13 C1 #5 4.380 -0.043 0.011 -0.054 -5.126 3.795 0.069
O5 #13 C2 #6 4.228 -0.051 0.017 -0.068 0.000 3.795 0.069
O5 #13 S2 #7 3.224 0.280 1.112 -0.832 -65.908 3.830 0.136
O5 #13 O3 #8 2.793 0.803 1.622 -0.819 49.347 3.620 0.076
O5 #13 C3 #10 4.227 -0.051 0.017 -0.068 -5.309 3.795 0.069
O5 #13 C4 #11 3.916 -0.066 0.046 -0.112 0.000 3.795 0.069
O6 #14 S1 #2 2.983 1.245 2.618 -1.373 -71.146 3.830 0.136
O6 #14 O2 #4 3.092 0.103 0.528 -0.426 44.660 3.620 0.076
O6 #14 C1 #5 2.867 0.974 1.822 -0.848 -7.783 3.795 0.069
O6 #14 C2 #6 3.400 -0.011 0.271 -0.283 0.000 3.795 0.069
O6 #14 S2 #7 4.062 -0.121 0.064 -0.185 -52.476 3.830 0.136
C7 #15 S1 #2 3.702 -0.101 0.323 -0.424 9.307 3.968 0.135
C7 #15 O2 #4 3.379 -0.002 0.292 -0.294 -6.622 3.795 0.069
C7 #15 S2 #7 3.255 0.501 1.477 -0.975 10.567 3.968 0.135
C7 #15 O3 #8 3.162 0.182 0.634 -0.452 -7.069 3.795 0.069
C7 #15 O4 #9 3.566 -0.056 0.152 -0.207 -6.280 3.795 0.069
C8 #16 N1 #1 4.102 -0.065 0.038 -0.103 0.000 3.914 0.070
C8 #16 S2 #7 4.704 -0.074 0.014 -0.088 0.000 3.968 0.135
C8 #16 O3 #8 4.361 -0.044 0.011 -0.055 0.000 3.795 0.069
C8 #16 O5 #13 3.233 0.101 0.493 -0.392 0.000 3.795 0.069
C8 #16 O6 #14 3.101 0.278 0.790 -0.513 0.000 3.795 0.069
H11 #17 N1 #1 3.170 0.000 0.127 -0.127 0.000 3.563 0.030
H11 #17 O1 #3 3.492 -0.033 0.022 -0.054 0.000 3.368 0.034
H11 #17 O2 #4 2.741 0.149 0.412 -0.262 0.000 3.368 0.034
H11 #17 S3 #12 3.269 -0.011 0.209 -0.220 0.000 3.643 0.054
H11 #17 O6 #14 2.299 1.586 2.395 -0.809 0.000 3.368 0.034
H12 #18 N1 #1 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030
H12 #18 O1 #3 2.681 0.223 0.525 -0.303 0.000 3.368 0.034
H12 #18 O2 #4 2.964 0.009 0.168 -0.158 0.000 3.368 0.034
H21 #19 S1 #2 3.734 -0.053 0.039 -0.092 0.000 3.643 0.054
H21 #19 H11 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022
H21 #19 H12 #18 2.460 0.065 0.212 -0.147 0.000 2.970 0.022
H22 #20 N1 #1 2.794 0.246 0.534 -0.288 0.000 3.563 0.030
H22 #20 S1 #2 3.052 0.126 0.469 -0.343 0.000 3.643 0.054
H22 #20 O1 #3 3.667 -0.028 0.011 -0.039 0.000 3.368 0.034
H22 #20 S2 #7 4.120 -0.037 0.011 -0.048 0.000 3.643 0.054
H22 #20 C4 #11 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H22 #20 S3 #12 3.103 0.080 0.388 -0.308 0.000 3.643 0.054
H22 #20 O5 #13 3.307 -0.034 0.044 -0.078 0.000 3.368 0.034
H22 #20 O6 #14 2.930 0.021 0.192 -0.171 0.000 3.368 0.034
H22 #20 H11 #17 2.535 0.030 0.151 -0.121 0.000 2.970 0.022
H22 #20 H12 #18 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022
H23 #21 N1 #1 3.317 -0.022 0.073 -0.095 0.000 3.563 0.030
H23 #21 S1 #2 2.956 0.250 0.671 -0.421 0.000 3.643 0.054
H23 #21 O1 #3 2.843 0.065 0.273 -0.207 0.000 3.368 0.034
H23 #21 C3 #10 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H23 #21 C4 #11 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028
H23 #21 H11 #17 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022
H23 #21 H12 #18 2.506 0.042 0.172 -0.130 0.000 2.970 0.022
H31 #22 N1 #1 3.006 0.057 0.237 -0.179 0.000 3.563 0.030
H31 #22 S1 #2 3.225 0.006 0.246 -0.240 0.000 3.643 0.054
H31 #22 O1 #3 2.344 1.295 2.010 -0.715 0.000 3.368 0.034
H31 #22 O3 #8 3.519 -0.032 0.020 -0.052 0.000 3.368 0.034
H31 #22 O4 #9 2.831 0.073 0.287 -0.213 0.000 3.368 0.034
H32 #23 N1 #1 3.666 -0.029 0.021 -0.049 0.000 3.563 0.030
H32 #23 O3 #8 2.797 0.098 0.329 -0.231 0.000 3.368 0.034
H32 #23 O4 #9 2.882 0.043 0.233 -0.190 0.000 3.368 0.034
H41 #24 N1 #1 2.791 0.250 0.540 -0.290 0.000 3.563 0.030
H41 #24 S1 #2 3.634 -0.054 0.056 -0.110 0.000 3.643 0.054
H41 #24 O1 #3 3.574 -0.031 0.016 -0.047 0.000 3.368 0.034
H41 #24 C1 #5 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028
H41 #24 C2 #6 2.963 0.097 0.295 -0.198 0.000 3.599 0.028
H41 #24 S2 #7 3.001 0.185 0.567 -0.382 0.000 3.643 0.054
H41 #24 O3 #8 3.463 -0.033 0.024 -0.057 0.000 3.368 0.034
H41 #24 S3 #12 3.739 -0.053 0.039 -0.091 0.000 3.643 0.054
H41 #24 O5 #13 3.499 -0.033 0.021 -0.054 0.000 3.368 0.034
H41 #24 H22 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022
H41 #24 H23 #21 2.527 0.032 0.156 -0.123 0.000 2.970 0.022
H41 #24 H31 #22 2.542 0.027 0.146 -0.119 0.000 2.970 0.022
H41 #24 H32 #23 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H42 #25 S2 #7 3.725 -0.053 0.041 -0.094 0.000 3.643 0.054
H42 #25 H31 #22 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H42 #25 H32 #23 2.487 0.051 0.188 -0.137 0.000 2.970 0.022
H43 #26 N1 #1 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030
H43 #26 S2 #7 2.966 0.234 0.646 -0.412 0.000 3.643 0.054
H43 #26 O3 #8 2.744 0.146 0.407 -0.261 0.000 3.368 0.034
H43 #26 O5 #13 3.571 -0.031 0.016 -0.047 0.000 3.368 0.034
H43 #26 H31 #22 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H43 #26 H32 #23 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H71 #27 N1 #1 2.982 0.070 0.259 -0.189 0.000 3.563 0.030
H71 #27 S2 #7 2.891 0.369 0.855 -0.486 0.000 3.643 0.054
H71 #27 O3 #8 2.481 0.676 1.175 -0.498 0.000 3.368 0.034
H71 #27 O4 #9 3.157 -0.027 0.078 -0.105 0.000 3.368 0.034
H71 #27 O5 #13 2.862 0.054 0.253 -0.199 0.000 3.368 0.034
H71 #27 O6 #14 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034
H72 #28 N1 #1 2.886 0.141 0.375 -0.234 0.000 3.563 0.030
H72 #28 S1 #2 3.352 -0.032 0.154 -0.187 0.000 3.643 0.054
H72 #28 O2 #4 2.650 0.269 0.595 -0.326 0.000 3.368 0.034
H72 #28 S2 #7 3.453 -0.047 0.107 -0.154 0.000 3.643 0.054
H72 #28 O4 #9 3.372 -0.034 0.034 -0.068 0.000 3.368 0.034
H72 #28 O5 #13 3.553 -0.031 0.017 -0.049 0.000 3.368 0.034
H72 #28 O6 #14 2.861 0.055 0.254 -0.199 0.000 3.368 0.034
H81 #29 S3 #12 2.942 0.273 0.707 -0.434 0.000 3.643 0.054
H81 #29 O5 #13 2.912 0.029 0.207 -0.178 0.000 3.368 0.034
H81 #29 O6 #14 3.435 -0.034 0.027 -0.061 0.000 3.368 0.034
H81 #29 H71 #27 2.499 0.045 0.178 -0.133 0.000 2.970 0.022
H81 #29 H72 #28 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022
H82 #30 S3 #12 3.714 -0.053 0.042 -0.096 0.000 3.643 0.054
H82 #30 H71 #27 2.474 0.057 0.199 -0.142 0.000 2.970 0.022
H82 #30 H72 #28 2.499 0.045 0.177 -0.133 0.000 2.970 0.022
H83 #31 S3 #12 2.954 0.253 0.677 -0.423 0.000 3.643 0.054
H83 #31 O5 #13 3.615 -0.030 0.014 -0.043 0.000 3.368 0.034
H83 #31 O6 #14 2.769 0.123 0.369 -0.246 0.000 3.368 0.034
H83 #31 H71 #27 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H83 #31 H72 #28 2.496 0.046 0.179 -0.133 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
BIS(ETHYLSULFONYL)-AMINE 981051411
New Structure Name/Conformational Index: DODNUF
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S1 #2 SO2N O11 #3 O2S O12 #4 O2S
C11 #5 CR C12 #6 CR S2 #7 SO2N O21 #8 O2S
O22 #9 O2S C21 #10 CR C22 #11 CR H1 #12 HNSO
H111 #13 HC H112 #14 HC H121 #15 HC H122 #16 HC
H123 #17 HC H211 #18 HC H212 #19 HC H221 #20 HC
H222 #21 HC H223 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S1 #2 18 O11 #3 32 O12 #4 32
C11 #5 1 C12 #6 1 S2 #7 18 O21 #8 32
O22 #9 32 C21 #10 1 C22 #11 1 H1 #12 28
H111 #13 5 H112 #14 5 H121 #15 5 H122 #16 5
H123 #17 5 H211 #18 5 H212 #19 5 H221 #20 5
H222 #21 5 H223 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S1 #2 0.000 O11 #3 0.000 O12 #4 0.000
C11 #5 0.000 C12 #6 0.000 S2 #7 0.000 O21 #8 0.000
O22 #9 0.000 C21 #10 0.000 C22 #11 0.000 H1 #12 0.000
H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000
H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000
H222 #21 0.000 H223 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.696 S1 #2 1.333 O11 #3 -0.650 O12 #4 -0.650
C11 #5 0.105 C12 #6 0.000 S2 #7 1.333 O21 #8 -0.650
O22 #9 -0.650 C21 #10 0.105 C22 #11 0.000 H1 #12 0.420
H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000
H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000
H222 #21 0.000 H223 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -196.30289
Bond Stretching 3.59742
Angle Bending 5.09510
Out-of-Plane Bending 0.00000
Stretch-Bend -1.96345
Bond Torsion
Rotatable Bonds -8.26680
Ring Bonds 0.00000
Total Torsion -8.26680
Nonbonded
vdW Repulsion 19.72229
vdW Attraction -16.15975
Net vdW 3.56254
Electrostatic -198.32769
RMS gradient = 3.21E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S1 #2 43 18 0 1.633 1.710 -0.077 1.663 3.301
N1 #1 S2 #7 43 18 0 1.635 1.710 -0.075 1.554 3.301
N1 #1 H1 #12 43 28 0 1.012 1.028 -0.016 0.114 6.265
S1 #2 O11 #3 18 32 0 1.446 1.450 -0.004 0.013 10.748
S1 #2 O12 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #2 C11 #5 18 1 0 1.792 1.772 0.020 0.092 3.258
C11 #5 C12 #6 1 1 0 1.515 1.508 0.007 0.014 4.258
C11 #5 H111 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #5 H112 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766
C12 #6 H121 #15 1 5 0 1.095 1.093 0.002 0.001 4.766
C12 #6 H122 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
C12 #6 H123 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
S2 #7 O21 #8 18 32 0 1.445 1.450 -0.005 0.019 10.748
S2 #7 O22 #9 18 32 0 1.449 1.450 -0.001 0.002 10.748
S2 #7 C21 #10 18 1 0 1.792 1.772 0.020 0.094 3.258
C21 #10 C22 #11 1 1 0 1.517 1.508 0.009 0.024 4.258
C21 #10 H211 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C21 #10 H212 #19 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #11 H221 #20 1 5 0 1.094 1.093 0.001 0.000 4.766
C22 #11 H222 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
C22 #11 H223 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.5974
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 125.094 120.463 4.631 0.521 1.144
S1 N1 #1 H1 18 43 28 0 117.493 116.881 0.612 0.005 0.628
S2 N1 #1 H1 18 43 28 0 117.202 116.881 0.321 0.001 0.628
N1 S1 #2 O11 43 18 32 0 108.534 108.548 -0.014 0.000 1.569
N1 S1 #2 O12 43 18 32 0 105.273 108.548 -3.275 0.377 1.569
N1 S1 #2 C11 43 18 1 0 105.444 98.014 7.430 1.663 1.449
O11 S1 #2 O12 32 18 32 0 119.965 120.924 -0.959 0.032 1.569
O11 S1 #2 C11 32 18 1 0 109.013 107.066 1.947 0.119 1.446
O12 S1 #2 C11 32 18 1 0 107.673 107.066 0.607 0.012 1.446
S1 C11 #5 C12 18 1 1 0 113.079 109.315 3.764 0.331 1.093
S1 C11 #5 H111 18 1 5 0 106.013 106.855 -0.842 0.010 0.663
S1 C11 #5 H112 18 1 5 0 108.503 106.855 1.648 0.039 0.663
C12 C11 #5 H111 1 1 5 0 109.968 110.549 -0.581 0.005 0.636
C12 C11 #5 H112 1 1 5 0 111.450 110.549 0.901 0.011 0.636
H111 C11 #5 H112 5 1 5 0 107.542 108.836 -1.294 0.019 0.516
C11 C12 #6 H121 1 1 5 0 111.219 110.549 0.670 0.006 0.636
C11 C12 #6 H122 1 1 5 0 110.183 110.549 -0.366 0.002 0.636
C11 C12 #6 H123 1 1 5 0 111.511 110.549 0.962 0.013 0.636
H121 C12 #6 H122 5 1 5 0 108.101 108.836 -0.735 0.006 0.516
H121 C12 #6 H123 5 1 5 0 107.834 108.836 -1.002 0.011 0.516
H122 C12 #6 H123 5 1 5 0 107.856 108.836 -0.980 0.011 0.516
N1 S2 #7 O21 43 18 32 0 108.840 108.548 0.292 0.003 1.569
N1 S2 #7 O22 43 18 32 0 104.903 108.548 -3.645 0.469 1.569
N1 S2 #7 C21 43 18 1 0 103.786 98.014 5.772 1.016 1.449
O21 S2 #7 O22 32 18 32 0 120.396 120.924 -0.528 0.010 1.569
O21 S2 #7 C21 32 18 1 0 109.609 107.066 2.543 0.201 1.446
O22 S2 #7 C21 32 18 1 0 107.999 107.066 0.933 0.027 1.446
S2 C21 #10 C22 18 1 1 0 111.147 109.315 1.832 0.079 1.093
S2 C21 #10 H211 18 1 5 0 108.412 106.855 1.557 0.035 0.663
S2 C21 #10 H212 18 1 5 0 107.566 106.855 0.711 0.007 0.663
C22 C21 #10 H211 1 1 5 0 109.636 110.549 -0.913 0.012 0.636
C22 C21 #10 H212 1 1 5 0 110.254 110.549 -0.295 0.001 0.636
H211 C21 #10 H212 5 1 5 0 109.781 108.836 0.945 0.010 0.516
C21 C22 #11 H221 1 1 5 0 110.334 110.549 -0.215 0.001 0.636
C21 C22 #11 H222 1 1 5 0 111.169 110.549 0.620 0.005 0.636
C21 C22 #11 H223 1 1 5 0 111.045 110.549 0.496 0.003 0.636
H221 C22 #11 H222 5 1 5 0 108.145 108.836 -0.691 0.005 0.516
H221 C22 #11 H223 5 1 5 0 108.254 108.836 -0.582 0.004 0.516
H222 C22 #11 H223 5 1 5 0 107.777 108.836 -1.059 0.013 0.516
TOTAL ANGLE STRAIN ENERGY = 5.0951
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S1 N1 #1 S2 18 43 18 0 125.094 4.631 -0.077 -0.450 0.500
S2 N1 #1 S1 18 43 18 0 125.094 4.631 -0.075 -0.436 0.500
S1 N1 #1 H1 18 43 28 0 117.493 0.612 -0.077 -0.042 0.350
H1 N1 #1 S1 28 43 18 0 117.493 0.612 -0.016 -0.001 0.050
S2 N1 #1 H1 18 43 28 0 117.202 0.321 -0.075 -0.021 0.350
H1 N1 #1 S2 28 43 18 0 117.202 0.321 -0.016 -0.001 0.050
N1 S1 #2 O11 43 18 32 0 108.534 -0.014 -0.077 0.001 0.281
O11 S1 #2 N1 32 18 43 0 108.534 -0.014 -0.004 0.000 0.384
N1 S1 #2 O12 43 18 32 0 105.273 -3.275 -0.077 0.179 0.281
O12 S1 #2 N1 32 18 43 0 105.273 -3.275 -0.001 0.003 0.384
N1 S1 #2 C11 43 18 1 0 105.444 7.430 -0.077 -0.877 0.607
C11 S1 #2 N1 1 18 43 0 105.444 7.430 0.020 -0.003 -0.008
O11 S1 #2 O12 32 18 32 0 119.965 -0.959 -0.004 0.004 0.404
O12 S1 #2 O11 32 18 32 0 119.965 -0.959 -0.001 0.001 0.404
O11 S1 #2 C11 32 18 1 0 109.013 1.947 -0.004 -0.008 0.390
C11 S1 #2 O11 1 18 32 0 109.013 1.947 0.020 -0.009 -0.091
O12 S1 #2 C11 32 18 1 0 107.673 0.607 -0.001 -0.001 0.390
C11 S1 #2 O12 1 18 32 0 107.673 0.607 0.020 -0.003 -0.091
S1 C11 #5 C12 18 1 1 0 113.079 3.764 0.020 0.096 0.500
C12 C11 #5 S1 1 1 18 0 113.079 3.764 0.007 0.019 0.300
S1 C11 #5 H111 18 1 5 0 106.013 -0.842 0.020 -0.009 0.218
H111 C11 #5 S1 5 1 18 0 106.013 -0.842 0.002 -0.001 0.121
S1 C11 #5 H112 18 1 5 0 108.503 1.648 0.020 0.018 0.218
H112 C11 #5 S1 5 1 18 0 108.503 1.648 -0.001 0.000 0.121
C12 C11 #5 H111 1 1 5 0 109.968 -0.581 0.007 -0.002 0.227
H111 C11 #5 C12 5 1 1 0 109.968 -0.581 0.002 0.000 0.070
C12 C11 #5 H112 1 1 5 0 111.450 0.901 0.007 0.004 0.227
H112 C11 #5 C12 5 1 1 0 111.450 0.901 -0.001 0.000 0.070
H111 C11 #5 H112 5 1 5 0 107.542 -1.294 0.002 -0.001 0.115
H112 C11 #5 H111 5 1 5 0 107.542 -1.294 -0.001 0.000 0.115
C11 C12 #6 H121 1 1 5 0 111.219 0.670 0.007 0.003 0.227
H121 C12 #6 C11 5 1 1 0 111.219 0.670 0.002 0.000 0.070
C11 C12 #6 H122 1 1 5 0 110.183 -0.366 0.007 -0.001 0.227
H122 C12 #6 C11 5 1 1 0 110.183 -0.366 0.001 0.000 0.070
C11 C12 #6 H123 1 1 5 0 111.511 0.962 0.007 0.004 0.227
H123 C12 #6 C11 5 1 1 0 111.511 0.962 0.001 0.000 0.070
H121 C12 #6 H122 5 1 5 0 108.101 -0.735 0.002 0.000 0.115
H122 C12 #6 H121 5 1 5 0 108.101 -0.735 0.001 0.000 0.115
H121 C12 #6 H123 5 1 5 0 107.834 -1.002 0.002 0.000 0.115
H123 C12 #6 H121 5 1 5 0 107.834 -1.002 0.001 0.000 0.115
H122 C12 #6 H123 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
H123 C12 #6 H122 5 1 5 0 107.856 -0.980 0.001 0.000 0.115
N1 S2 #7 O21 43 18 32 0 108.840 0.292 -0.075 -0.015 0.281
O21 S2 #7 N1 32 18 43 0 108.840 0.292 -0.005 -0.001 0.384
N1 S2 #7 O22 43 18 32 0 104.903 -3.645 -0.075 0.193 0.281
O22 S2 #7 N1 32 18 43 0 104.903 -3.645 -0.001 0.005 0.384
N1 S2 #7 C21 43 18 1 0 103.786 5.772 -0.075 -0.660 0.607
C21 S2 #7 N1 1 18 43 0 103.786 5.772 0.020 -0.002 -0.008
O21 S2 #7 O22 32 18 32 0 120.396 -0.528 -0.005 0.003 0.404
O22 S2 #7 O21 32 18 32 0 120.396 -0.528 -0.001 0.001 0.404
O21 S2 #7 C21 32 18 1 0 109.609 2.543 -0.005 -0.012 0.390
C21 S2 #7 O21 1 18 32 0 109.609 2.543 0.020 -0.012 -0.091
O22 S2 #7 C21 32 18 1 0 107.999 0.933 -0.001 -0.001 0.390
C21 S2 #7 O22 1 18 32 0 107.999 0.933 0.020 -0.004 -0.091
S2 C21 #10 C22 18 1 1 0 111.147 1.832 0.020 0.047 0.500
C22 C21 #10 S2 1 1 18 0 111.147 1.832 0.009 0.012 0.300
S2 C21 #10 H211 18 1 5 0 108.412 1.557 0.020 0.017 0.218
H211 C21 #10 S2 5 1 18 0 108.412 1.557 -0.002 -0.001 0.121
S2 C21 #10 H212 18 1 5 0 107.566 0.711 0.020 0.008 0.218
H212 C21 #10 S2 5 1 18 0 107.566 0.711 0.001 0.000 0.121
C22 C21 #10 H211 1 1 5 0 109.636 -0.913 0.009 -0.005 0.227
H211 C21 #10 C22 5 1 1 0 109.636 -0.913 -0.002 0.000 0.070
C22 C21 #10 H212 1 1 5 0 110.254 -0.295 0.009 -0.001 0.227
H212 C21 #10 C22 5 1 1 0 110.254 -0.295 0.001 0.000 0.070
H211 C21 #10 H212 5 1 5 0 109.781 0.945 -0.002 0.000 0.115
H212 C21 #10 H211 5 1 5 0 109.781 0.945 0.001 0.000 0.115
C21 C22 #11 H221 1 1 5 0 110.334 -0.215 0.009 -0.001 0.227
H221 C22 #11 C21 5 1 1 0 110.334 -0.215 0.001 0.000 0.070
C21 C22 #11 H222 1 1 5 0 111.169 0.620 0.009 0.003 0.227
H222 C22 #11 C21 5 1 1 0 111.169 0.620 0.002 0.000 0.070
C21 C22 #11 H223 1 1 5 0 111.045 0.496 0.009 0.003 0.227
H223 C22 #11 C21 5 1 1 0 111.045 0.496 0.002 0.000 0.070
H221 C22 #11 H222 5 1 5 0 108.145 -0.691 0.001 0.000 0.115
H222 C22 #11 H221 5 1 5 0 108.145 -0.691 0.002 0.000 0.115
H221 C22 #11 H223 5 1 5 0 108.254 -0.582 0.001 0.000 0.115
H223 C22 #11 H221 5 1 5 0 108.254 -0.582 0.002 0.000 0.115
H222 C22 #11 H223 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115
H223 C22 #11 H222 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -1.9635
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 H1 #12 18 43 18 28 -4.825 0.000 0.000
S1 N1 H1 S2 #7 18 43 28 18 4.449 0.000 0.000
S2 N1 H1 S1 #2 18 43 28 18 -4.438 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S1 #2 C11 #5 C12 43 18 1 1 0 -51.060 0.005 0.000 0.000 0.100
N1 S1 #2 C11 #5 H111 43 18 1 5 0 -171.622 -0.003 0.000 -0.412 0.121
N1 S1 #2 C11 #5 H112 43 18 1 5 0 73.119 -0.364 0.000 -0.412 0.121
N1 S2 #7 C21 #10 C22 43 18 1 1 0 -172.424 0.004 0.000 0.000 0.100
N1 S2 #7 C21 #10 H211 43 18 1 5 0 67.012 -0.345 0.000 -0.412 0.121
N1 S2 #7 C21 #10 H212 43 18 1 5 0 -51.641 -0.248 0.000 -0.412 0.121
S1 N1 #1 S2 #7 O21 18 43 18 32 0 39.943 0.088 0.000 0.000 0.350
S1 N1 #1 S2 #7 O22 18 43 18 32 0 170.037 0.023 0.000 0.000 0.350
S1 N1 #1 S2 #7 C21 18 43 18 1 0 -76.726 0.063 0.000 0.000 0.350
S1 C11 #5 C12 #6 H121 18 1 1 5 0 -56.763 0.002 0.000 0.000 0.300
S1 C11 #5 C12 #6 H122 18 1 1 5 0 -176.618 0.002 0.000 0.000 0.300
S1 C11 #5 C12 #6 H123 18 1 1 5 0 63.645 0.003 0.000 0.000 0.300
O11 S1 #2 N1 #1 S2 32 18 43 18 0 45.556 0.048 0.000 0.000 0.350
O11 S1 #2 N1 #1 H1 32 18 43 28 0 -139.885 0.204 0.528 0.342 0.000
O11 S1 #2 C11 #5 C12 32 18 1 1 0 -167.419 0.010 0.000 0.000 0.100
O11 S1 #2 C11 #5 H111 32 18 1 5 0 72.018 0.566 0.000 0.585 0.388
O11 S1 #2 C11 #5 H112 32 18 1 5 0 -43.240 0.345 0.000 0.585 0.388
O12 S1 #2 N1 #1 S2 32 18 43 18 0 175.171 0.006 0.000 0.000 0.350
O12 S1 #2 N1 #1 H1 32 18 43 28 0 -10.270 0.535 0.528 0.342 0.000
O12 S1 #2 C11 #5 C12 32 18 1 1 0 60.956 0.000 0.000 0.000 0.100
O12 S1 #2 C11 #5 H111 32 18 1 5 0 -59.607 0.435 0.000 0.585 0.388
O12 S1 #2 C11 #5 H112 32 18 1 5 0 -174.865 0.012 0.000 0.585 0.388
C11 S1 #2 N1 #1 S2 1 18 43 18 0 -71.130 0.029 0.000 0.000 0.350
C11 S1 #2 N1 #1 H1 1 18 43 28 0 103.430 -2.441 -1.508 -1.816 -0.175
S2 C21 #10 C22 #11 H221 18 1 1 5 0 -179.442 0.000 0.000 0.000 0.300
S2 C21 #10 C22 #11 H222 18 1 1 5 0 60.579 0.000 0.000 0.000 0.300
S2 C21 #10 C22 #11 H223 18 1 1 5 0 -59.408 0.000 0.000 0.000 0.300
O21 S2 #7 N1 #1 H1 32 18 43 28 0 -134.630 0.252 0.528 0.342 0.000
O21 S2 #7 C21 #10 C22 32 18 1 1 0 71.447 0.009 0.000 0.000 0.100
O21 S2 #7 C21 #10 H211 32 18 1 5 0 -49.117 0.365 0.000 0.585 0.388
O21 S2 #7 C21 #10 H212 32 18 1 5 0 -167.770 0.065 0.000 0.585 0.388
O22 S2 #7 N1 #1 H1 32 18 43 28 0 -4.537 0.529 0.528 0.342 0.000
O22 S2 #7 C21 #10 C22 32 18 1 1 0 -61.436 0.000 0.000 0.000 0.100
O22 S2 #7 C21 #10 H211 32 18 1 5 0 178.000 0.002 0.000 0.585 0.388
O22 S2 #7 C21 #10 H212 32 18 1 5 0 59.347 0.433 0.000 0.585 0.388
C21 S2 #7 N1 #1 H1 1 18 43 28 0 108.701 -2.302 -1.508 -1.816 -0.175
H111 C11 #5 C12 #6 H121 5 1 1 5 0 61.521 -0.861 0.284 -1.386 0.314
H111 C11 #5 C12 #6 H122 5 1 1 5 0 -58.334 -0.787 0.284 -1.386 0.314
H111 C11 #5 C12 #6 H123 5 1 1 5 0 -178.071 -0.001 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H121 5 1 1 5 0 -179.315 0.000 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H122 5 1 1 5 0 60.830 -0.845 0.284 -1.386 0.314
H112 C11 #5 C12 #6 H123 5 1 1 5 0 -58.907 -0.801 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H221 5 1 1 5 0 -59.603 -0.817 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H222 5 1 1 5 0 -179.582 0.000 0.284 -1.386 0.314
H211 C21 #10 C22 #11 H223 5 1 1 5 0 60.431 -0.836 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H221 5 1 1 5 0 61.371 -0.857 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H222 5 1 1 5 0 -58.607 -0.794 0.284 -1.386 0.314
H212 C21 #10 C22 #11 H223 5 1 1 5 0 -178.595 0.000 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -8.2668
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-203.032 3.563 19.722 -16.160 -198.328 -8.267
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C12 #6 N1 #1 3.101 0.488 1.120 -0.632 0.000 3.914 0.070
C12 #6 O11 #3 3.961 -0.065 0.040 -0.104 0.000 3.795 0.069
C12 #6 O12 #4 3.157 0.189 0.646 -0.457 0.000 3.795 0.069
S2 #7 O11 #3 3.209 0.315 1.173 -0.858 -66.213 3.830 0.136
S2 #7 O12 #4 4.025 -0.124 0.072 -0.196 -52.951 3.830 0.136
S2 #7 C11 #5 3.547 -0.016 0.543 -0.559 9.708 3.968 0.135
S2 #7 C12 #6 3.940 -0.135 0.147 -0.282 0.000 3.968 0.135
O21 #8 S1 #2 3.178 0.397 1.310 -0.913 -66.849 3.830 0.136
O21 #8 O11 #3 3.357 -0.053 0.197 -0.249 41.178 3.620 0.076
O21 #8 C11 #5 3.120 0.245 0.737 -0.492 -7.163 3.795 0.069
O21 #8 C12 #6 3.611 -0.062 0.129 -0.191 0.000 3.795 0.069
O22 #9 S1 #2 4.013 -0.125 0.074 -0.200 -53.098 3.830 0.136
C21 #10 S1 #2 3.571 -0.034 0.501 -0.535 9.644 3.968 0.135
C21 #10 O11 #3 3.184 0.155 0.587 -0.433 -7.022 3.795 0.069
C22 #11 N1 #1 4.053 -0.067 0.045 -0.111 0.000 3.914 0.070
C22 #11 O21 #8 3.257 0.078 0.451 -0.373 0.000 3.795 0.069
C22 #11 O22 #9 3.131 0.227 0.709 -0.481 0.000 3.795 0.069
H1 #12 O12 #4 2.539 -0.018 0.015 -0.033 -26.258 2.494 0.019
H1 #12 C11 #5 3.340 -0.032 0.026 -0.058 3.246 3.276 0.033
H1 #12 C12 #6 3.337 -0.033 0.026 -0.059 0.000 3.276 0.033
H1 #12 O22 #9 2.522 -0.019 0.016 -0.035 -26.436 2.494 0.019
H1 #12 C21 #10 3.350 -0.032 0.025 -0.057 3.237 3.276 0.033
H111 #13 N1 #1 3.641 -0.029 0.022 -0.052 0.000 3.563 0.030
H111 #13 O11 #3 2.944 0.016 0.181 -0.165 0.000 3.368 0.034
H111 #13 O12 #4 2.822 0.079 0.297 -0.217 0.000 3.368 0.034
H112 #14 N1 #1 3.037 0.042 0.210 -0.168 0.000 3.563 0.030
H112 #14 O11 #3 2.773 0.119 0.362 -0.244 0.000 3.368 0.034
H112 #14 O12 #4 3.532 -0.032 0.019 -0.050 0.000 3.368 0.034
H112 #14 S2 #7 3.336 -0.029 0.163 -0.192 0.000 3.643 0.054
H112 #14 O21 #8 2.507 0.592 1.058 -0.466 0.000 3.368 0.034
H121 #15 N1 #1 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030
H121 #15 S1 #2 2.957 0.248 0.667 -0.420 0.000 3.643 0.054
H121 #15 O12 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H121 #15 H111 #13 2.514 0.038 0.165 -0.128 0.000 2.970 0.022
H121 #15 H112 #14 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022
H122 #16 S1 #2 3.727 -0.053 0.040 -0.093 0.000 3.643 0.054
H122 #16 H111 #13 2.478 0.055 0.195 -0.140 0.000 2.970 0.022
H122 #16 H112 #14 2.515 0.038 0.165 -0.127 0.000 2.970 0.022
H123 #17 N1 #1 2.751 0.310 0.628 -0.318 0.000 3.563 0.030
H123 #17 S1 #2 3.020 0.161 0.528 -0.367 0.000 3.643 0.054
H123 #17 O12 #4 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034
H123 #17 S2 #7 3.321 -0.026 0.173 -0.198 0.000 3.643 0.054
H123 #17 O21 #8 3.092 -0.020 0.101 -0.120 0.000 3.368 0.034
H123 #17 H1 #12 2.889 -0.020 0.014 -0.034 0.000 2.792 0.021
H123 #17 H111 #13 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022
H123 #17 H112 #14 2.522 0.035 0.159 -0.125 0.000 2.970 0.022
H211 #18 N1 #1 2.949 0.092 0.295 -0.203 0.000 3.563 0.030
H211 #18 S1 #2 3.292 -0.018 0.192 -0.210 0.000 3.643 0.054
H211 #18 O11 #3 2.499 0.616 1.091 -0.475 0.000 3.368 0.034
H211 #18 O21 #8 2.821 0.080 0.299 -0.218 0.000 3.368 0.034
H211 #18 O22 #9 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034
H212 #19 N1 #1 2.804 0.231 0.512 -0.281 0.000 3.563 0.030
H212 #19 S1 #2 3.760 -0.052 0.036 -0.088 0.000 3.643 0.054
H212 #19 O11 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034
H212 #19 O21 #8 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
H212 #19 O22 #9 2.851 0.061 0.265 -0.204 0.000 3.368 0.034
H221 #20 S2 #7 3.708 -0.053 0.043 -0.097 0.000 3.643 0.054
H221 #20 H211 #18 2.483 0.052 0.191 -0.138 0.000 2.970 0.022
H221 #20 H212 #19 2.505 0.042 0.172 -0.130 0.000 2.970 0.022
H222 #21 S2 #7 2.951 0.258 0.684 -0.426 0.000 3.643 0.054
H222 #21 O21 #8 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034
H222 #21 O22 #9 2.805 0.092 0.318 -0.226 0.000 3.368 0.034
H222 #21 H211 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022
H222 #21 H212 #19 2.500 0.044 0.176 -0.132 0.000 2.970 0.022
H223 #22 S2 #7 2.939 0.278 0.716 -0.437 0.000 3.643 0.054
H223 #22 O21 #8 2.947 0.015 0.179 -0.164 0.000 3.368 0.034
H223 #22 O22 #9 3.472 -0.033 0.023 -0.056 0.000 3.368 0.034
H223 #22 H211 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022
H223 #22 H212 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE 981051411
New Structure Name/Conformational Index: DOJPAT
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
SUBRING 3 IS A 4-MEMBERED RING
SUBRING 1 has 0 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR
C2 #5 CR4R C3 #6 CR4R C4 #7 CE4R C5 #8 CE4R
C6 #9 CR4R C7 #10 CR4R C8 #11 CR H11 #12 HC
H12 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H81 #20 HC
H82 #21 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1
C2 #5 20 C3 #6 20 C4 #7 30 C5 #8 30
C6 #9 20 C7 #10 20 C8 #11 1 H11 #12 5
H12 #13 5 H2 #14 5 H3 #15 5 H4 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H81 #20 5
H82 #21 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000
H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000
H82 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105
C2 #5 0.000 C3 #6 0.138 C4 #7 -0.288 C5 #8 -0.288
C6 #9 0.138 C7 #10 0.000 C8 #11 0.105 H11 #12 0.000
H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.150
H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000
H82 #21 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 23.11221
Bond Stretching 0.74890
Angle Bending 4.74034
Out-of-Plane Bending 0.00028
Stretch-Bend 0.03872
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 14.13167
Total Torsion 14.13167
Nonbonded
vdW Repulsion 24.21167
vdW Attraction -16.84767
Net vdW 7.36400
Electrostatic -3.91170
RMS gradient = 3.30E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.447 1.450 -0.003 0.006 10.748
S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748
S1 #1 C1 #4 18 1 0 1.776 1.772 0.004 0.005 3.258
S1 #1 C8 #11 18 1 0 1.776 1.772 0.004 0.005 3.258
C1 #4 C2 #5 1 20 0 1.522 1.504 0.018 0.104 4.650
C1 #4 H11 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766
C1 #4 H12 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 C3 #6 20 20 0 1.545 1.526 0.019 0.092 3.663
C2 #5 C7 #10 20 20 0 1.560 1.526 0.034 0.280 3.663
C2 #5 H2 #14 20 5 0 1.097 1.093 0.004 0.007 4.852
C3 #6 C4 #7 20 30 0 1.512 1.507 0.005 0.007 3.977
C3 #6 C6 #9 20 20 0 1.534 1.526 0.008 0.017 3.663
C3 #6 H3 #15 20 5 0 1.092 1.093 -0.001 0.001 4.852
C4 #7 C5 #8 30 30 0 1.347 1.343 0.004 0.013 9.579
C4 #7 H4 #16 30 5 0 1.086 1.086 0.000 0.000 5.176
C5 #8 C6 #9 30 20 0 1.512 1.507 0.005 0.007 3.977
C5 #8 H5 #17 30 5 0 1.086 1.086 0.000 0.000 5.176
C6 #9 C7 #10 20 20 0 1.545 1.526 0.019 0.092 3.663
C6 #9 H6 #18 20 5 0 1.092 1.093 -0.001 0.001 4.852
C7 #10 C8 #11 20 1 0 1.522 1.504 0.018 0.104 4.650
C7 #10 H7 #19 20 5 0 1.098 1.093 0.005 0.007 4.852
C8 #11 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #11 H82 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 0.7489
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.103 120.924 1.179 0.047 1.569
O1 S1 #1 C1 32 18 1 0 109.133 107.066 2.067 0.134 1.446
O1 S1 #1 C8 32 18 1 0 109.136 107.066 2.070 0.134 1.446
O2 S1 #1 C1 32 18 1 0 108.439 107.066 1.373 0.059 1.446
O2 S1 #1 C8 32 18 1 0 108.438 107.066 1.372 0.059 1.446
C1 S1 #1 C8 1 18 1 0 96.579 101.166 -4.587 0.586 1.230
S1 C1 #4 C2 18 1 20 0 105.786 107.960 -2.174 0.118 1.121
S1 C1 #4 H11 18 1 5 0 109.925 106.855 3.070 0.134 0.663
S1 C1 #4 H12 18 1 5 0 107.187 106.855 0.332 0.002 0.663
C2 C1 #4 H11 20 1 5 0 113.383 111.000 2.383 0.086 0.706
C2 C1 #4 H12 20 1 5 0 110.590 111.000 -0.410 0.003 0.706
H11 C1 #4 H12 5 1 5 0 109.726 108.836 0.890 0.009 0.516
C1 C2 #5 C3 1 20 20 0 115.653 113.313 2.340 0.059 0.502
C1 C2 #5 C7 1 20 20 0 111.034 113.313 -2.279 0.058 0.502
C1 C2 #5 H2 1 20 5 0 111.268 114.057 -2.789 0.072 0.417
C3 C2 #5 C7 20 20 20 4 89.524 90.294 -0.770 0.015 1.149
C3 C2 #5 H2 20 20 5 0 113.461 113.940 -0.479 0.003 0.564
C7 C2 #5 H2 20 20 5 0 114.335 113.940 0.395 0.002 0.564
C2 C3 #6 C4 20 20 30 0 114.373 109.745 4.628 0.452 0.994
C2 C3 #6 C6 20 20 20 4 90.475 90.294 0.181 0.001 1.149
C2 C3 #6 H3 20 20 5 0 119.700 113.940 5.760 0.394 0.564
C4 C3 #6 C6 30 20 20 4 86.460 85.303 1.157 0.041 1.399
C4 C3 #6 H3 30 20 5 0 119.427 116.038 3.389 0.169 0.688
C6 C3 #6 H3 20 20 5 0 117.227 113.940 3.287 0.130 0.564
C3 C4 #7 C5 20 30 30 4 93.538 95.513 -1.975 0.097 1.117
C3 C4 #7 H4 20 30 5 0 132.623 131.835 0.788 0.005 0.390
C5 C4 #7 H4 30 30 5 0 133.837 132.652 1.185 0.011 0.364
C4 C5 #8 C6 30 30 20 4 93.543 95.513 -1.970 0.096 1.117
C4 C5 #8 H5 30 30 5 0 133.830 132.652 1.178 0.011 0.364
C6 C5 #8 H5 20 30 5 0 132.625 131.835 0.790 0.005 0.390
C3 C6 #9 C5 20 20 30 4 86.460 85.303 1.157 0.041 1.399
C3 C6 #9 C7 20 20 20 4 90.477 90.294 0.183 0.001 1.149
C3 C6 #9 H6 20 20 5 0 117.220 113.940 3.280 0.130 0.564
C5 C6 #9 C7 30 20 20 0 114.376 109.745 4.631 0.452 0.994
C5 C6 #9 H6 30 20 5 0 119.430 116.038 3.392 0.169 0.688
C7 C6 #9 H6 20 20 5 0 119.697 113.940 5.757 0.393 0.564
C2 C7 #10 C6 20 20 20 4 89.525 90.294 -0.769 0.015 1.149
C2 C7 #10 C8 20 20 1 0 111.038 113.313 -2.275 0.058 0.502
C2 C7 #10 H7 20 20 5 0 114.339 113.940 0.399 0.002 0.564
C6 C7 #10 C8 20 20 1 0 115.651 113.313 2.338 0.059 0.502
C6 C7 #10 H7 20 20 5 0 113.456 113.940 -0.484 0.003 0.564
C8 C7 #10 H7 1 20 5 0 111.266 114.057 -2.791 0.073 0.417
S1 C8 #11 C7 18 1 20 0 105.785 107.960 -2.175 0.118 1.121
S1 C8 #11 H81 18 1 5 0 107.181 106.855 0.326 0.002 0.663
S1 C8 #11 H82 18 1 5 0 109.923 106.855 3.068 0.134 0.663
C7 C8 #11 H81 20 1 5 0 110.589 111.000 -0.411 0.003 0.706
C7 C8 #11 H82 20 1 5 0 113.394 111.000 2.394 0.087 0.706
H81 C8 #11 H82 5 1 5 0 109.724 108.836 0.888 0.009 0.516
TOTAL ANGLE STRAIN ENERGY = 4.7403
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 122.103 1.179 -0.003 -0.003 0.404
O2 S1 #1 O1 32 18 32 0 122.103 1.179 -0.001 -0.002 0.404
O1 S1 #1 C1 32 18 1 0 109.133 2.067 -0.003 -0.006 0.390
C1 S1 #1 O1 1 18 32 0 109.133 2.067 0.004 -0.002 -0.091
O1 S1 #1 C8 32 18 1 0 109.136 2.070 -0.003 -0.006 0.390
C8 S1 #1 O1 1 18 32 0 109.136 2.070 0.004 -0.002 -0.091
O2 S1 #1 C1 32 18 1 0 108.439 1.373 -0.001 -0.002 0.390
C1 S1 #1 O2 1 18 32 0 108.439 1.373 0.004 -0.001 -0.091
O2 S1 #1 C8 32 18 1 0 108.438 1.372 -0.001 -0.002 0.390
C8 S1 #1 O2 1 18 32 0 108.438 1.372 0.004 -0.001 -0.091
C1 S1 #1 C8 1 18 1 0 96.579 -4.587 0.004 -0.001 0.023
C8 S1 #1 C1 1 18 1 0 96.579 -4.587 0.004 -0.001 0.023
S1 C1 #4 C2 18 1 20 0 105.786 -2.174 0.004 -0.012 0.500
C2 C1 #4 S1 20 1 18 0 105.786 -2.174 0.018 -0.029 0.300
S1 C1 #4 H11 18 1 5 0 109.925 3.070 0.004 0.007 0.218
H11 C1 #4 S1 5 1 18 0 109.925 3.070 -0.001 -0.001 0.121
S1 C1 #4 H12 18 1 5 0 107.187 0.332 0.004 0.001 0.218
H12 C1 #4 S1 5 1 18 0 107.187 0.332 0.001 0.000 0.121
C2 C1 #4 H11 20 1 5 0 113.383 2.383 0.018 0.035 0.327
H11 C1 #4 C2 5 1 20 0 113.383 2.383 -0.001 0.000 0.069
C2 C1 #4 H12 20 1 5 0 110.590 -0.410 0.018 -0.006 0.327
H12 C1 #4 C2 5 1 20 0 110.590 -0.410 0.001 0.000 0.069
H11 C1 #4 H12 5 1 5 0 109.726 0.890 -0.001 0.000 0.115
H12 C1 #4 H11 5 1 5 0 109.726 0.890 0.001 0.000 0.115
C1 C2 #5 C3 1 20 20 0 115.653 2.340 0.018 0.019 0.179
C3 C2 #5 C1 20 20 1 0 115.653 2.340 0.019 0.000 0.004
C1 C2 #5 C7 1 20 20 0 111.034 -2.279 0.018 -0.018 0.179
C7 C2 #5 C1 20 20 1 0 111.034 -2.279 0.034 -0.001 0.004
C1 C2 #5 H2 1 20 5 0 111.268 -2.789 0.018 -0.036 0.290
H2 C2 #5 C1 5 20 1 0 111.268 -2.789 0.004 -0.003 0.098
C3 C2 #5 C7 20 20 20 4 89.524 -0.770 0.019 -0.010 0.283
C7 C2 #5 C3 20 20 20 4 89.524 -0.770 0.034 -0.018 0.283
C3 C2 #5 H2 20 20 5 0 113.461 -0.479 0.019 -0.002 0.079
H2 C2 #5 C3 5 20 20 0 113.461 -0.479 0.004 -0.001 0.101
C7 C2 #5 H2 20 20 5 0 114.335 0.395 0.034 0.003 0.079
H2 C2 #5 C7 5 20 20 0 114.335 0.395 0.004 0.000 0.101
C2 C3 #6 C4 20 20 30 0 114.373 4.628 0.019 0.066 0.300
C4 C3 #6 C2 30 20 20 0 114.373 4.628 0.005 0.017 0.300
C2 C3 #6 C6 20 20 20 4 90.475 0.181 0.019 0.002 0.283
C6 C3 #6 C2 20 20 20 4 90.475 0.181 0.008 0.001 0.283
C2 C3 #6 H3 20 20 5 0 119.700 5.760 0.019 0.022 0.079
H3 C3 #6 C2 5 20 20 0 119.700 5.760 -0.001 -0.002 0.101
C4 C3 #6 C6 30 20 20 4 86.460 1.157 0.005 0.008 0.529
C6 C3 #6 C4 20 20 30 4 86.460 1.157 0.008 0.008 0.340
C4 C3 #6 H3 30 20 5 0 119.427 3.389 0.005 0.005 0.123
H3 C3 #6 C4 5 20 30 0 119.427 3.389 -0.001 -0.001 0.108
C6 C3 #6 H3 20 20 5 0 117.227 3.287 0.008 0.005 0.079
H3 C3 #6 C6 5 20 20 0 117.227 3.287 -0.001 -0.001 0.101
C3 C4 #7 C5 20 30 30 4 93.538 -1.975 0.005 -0.010 0.413
C5 C4 #7 C3 30 30 20 4 93.538 -1.975 0.004 -0.015 0.705
C3 C4 #7 H4 20 30 5 0 132.623 0.788 0.005 0.000 0.007
H4 C4 #7 C3 5 30 20 0 132.623 0.788 0.000 0.000 0.251
C5 C4 #7 H4 30 30 5 0 133.837 1.185 0.004 0.001 0.054
H4 C4 #7 C5 5 30 30 0 133.837 1.185 0.000 0.000 0.267
C4 C5 #8 C6 30 30 20 4 93.543 -1.970 0.004 -0.015 0.705
C6 C5 #8 C4 20 30 30 4 93.543 -1.970 0.005 -0.010 0.413
C4 C5 #8 H5 30 30 5 0 133.830 1.178 0.004 0.001 0.054
H5 C5 #8 C4 5 30 30 0 133.830 1.178 0.000 0.000 0.267
C6 C5 #8 H5 20 30 5 0 132.625 0.790 0.005 0.000 0.007
H5 C5 #8 C6 5 30 20 0 132.625 0.790 0.000 0.000 0.251
C3 C6 #9 C5 20 20 30 4 86.460 1.157 0.008 0.008 0.340
C5 C6 #9 C3 30 20 20 4 86.460 1.157 0.005 0.008 0.529
C3 C6 #9 C7 20 20 20 4 90.477 0.183 0.008 0.001 0.283
C7 C6 #9 C3 20 20 20 4 90.477 0.183 0.019 0.002 0.283
C3 C6 #9 H6 20 20 5 0 117.220 3.280 0.008 0.005 0.079
H6 C6 #9 C3 5 20 20 0 117.220 3.280 -0.001 -0.001 0.101
C5 C6 #9 C7 30 20 20 0 114.376 4.631 0.005 0.017 0.300
C7 C6 #9 C5 20 20 30 0 114.376 4.631 0.019 0.066 0.300
C5 C6 #9 H6 30 20 5 0 119.430 3.392 0.005 0.005 0.123
H6 C6 #9 C5 5 20 30 0 119.430 3.392 -0.001 -0.001 0.108
C7 C6 #9 H6 20 20 5 0 119.697 5.757 0.019 0.022 0.079
H6 C6 #9 C7 5 20 20 0 119.697 5.757 -0.001 -0.002 0.101
C2 C7 #10 C6 20 20 20 4 89.525 -0.769 0.034 -0.018 0.283
C6 C7 #10 C2 20 20 20 4 89.525 -0.769 0.019 -0.010 0.283
C2 C7 #10 C8 20 20 1 0 111.038 -2.275 0.034 -0.001 0.004
C8 C7 #10 C2 1 20 20 0 111.038 -2.275 0.018 -0.018 0.179
C2 C7 #10 H7 20 20 5 0 114.339 0.399 0.034 0.003 0.079
H7 C7 #10 C2 5 20 20 0 114.339 0.399 0.005 0.000 0.101
C6 C7 #10 C8 20 20 1 0 115.651 2.338 0.019 0.000 0.004
C8 C7 #10 C6 1 20 20 0 115.651 2.338 0.018 0.019 0.179
C6 C7 #10 H7 20 20 5 0 113.456 -0.484 0.019 -0.002 0.079
H7 C7 #10 C6 5 20 20 0 113.456 -0.484 0.005 -0.001 0.101
C8 C7 #10 H7 1 20 5 0 111.266 -2.791 0.018 -0.036 0.290
H7 C7 #10 C8 5 20 1 0 111.266 -2.791 0.005 -0.003 0.098
S1 C8 #11 C7 18 1 20 0 105.785 -2.175 0.004 -0.012 0.500
C7 C8 #11 S1 20 1 18 0 105.785 -2.175 0.018 -0.029 0.300
S1 C8 #11 H81 18 1 5 0 107.181 0.326 0.004 0.001 0.218
H81 C8 #11 S1 5 1 18 0 107.181 0.326 0.001 0.000 0.121
S1 C8 #11 H82 18 1 5 0 109.923 3.068 0.004 0.007 0.218
H82 C8 #11 S1 5 1 18 0 109.923 3.068 -0.001 -0.001 0.121
C7 C8 #11 H81 20 1 5 0 110.589 -0.411 0.018 -0.006 0.327
H81 C8 #11 C7 5 1 20 0 110.589 -0.411 0.001 0.000 0.069
C7 C8 #11 H82 20 1 5 0 113.394 2.394 0.018 0.035 0.327
H82 C8 #11 C7 5 1 20 0 113.394 2.394 -0.001 0.000 0.069
H81 C8 #11 H82 5 1 5 0 109.724 0.888 0.001 0.000 0.115
H82 C8 #11 H81 5 1 5 0 109.724 0.888 -0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0387
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C4 C5 H4 #16 20 30 30 5 0.411 0.000 0.008
C3 C4 H4 C5 #8 20 30 5 30 -0.557 0.000 0.008
C5 C4 H4 C3 #6 30 30 5 20 0.568 0.000 0.008
C4 C5 C6 H5 #17 30 30 20 5 0.406 0.000 0.008
C4 C5 H5 C6 #9 30 30 5 20 -0.562 0.000 0.008
C6 C5 H5 C4 #7 20 30 5 30 0.551 0.000 0.008
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0003
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #4 C2 #5 C3 18 1 20 20 0 -80.097 0.088 0.000 0.000 0.350
S1 C1 #4 C2 #5 C7 18 1 20 20 5 19.970 0.263 0.000 0.000 0.350
S1 C1 #4 C2 #5 H2 18 1 20 5 0 148.537 0.188 0.000 0.000 0.350
S1 C8 #11 C7 #10 C2 18 1 20 20 5 -19.966 0.263 0.000 0.000 0.350
S1 C8 #11 C7 #10 C6 18 1 20 20 0 80.103 0.088 0.000 0.000 0.350
S1 C8 #11 C7 #10 H7 18 1 20 5 0 -148.540 0.188 0.000 0.000 0.350
O1 S1 #1 C1 #4 C2 32 18 1 20 0 -141.534 0.071 0.000 0.000 0.100
O1 S1 #1 C1 #4 H11 32 18 1 5 0 95.703 0.830 0.000 0.585 0.388
O1 S1 #1 C1 #4 H12 32 18 1 5 0 -23.500 0.352 0.000 0.585 0.388
O1 S1 #1 C8 #11 C7 32 18 1 20 0 141.530 0.071 0.000 0.000 0.100
O1 S1 #1 C8 #11 H81 32 18 1 5 0 23.502 0.352 0.000 0.585 0.388
O1 S1 #1 C8 #11 H82 32 18 1 5 0 -95.695 0.830 0.000 0.585 0.388
O2 S1 #1 C1 #4 C2 32 18 1 20 0 83.342 0.033 0.000 0.000 0.100
O2 S1 #1 C1 #4 H11 32 18 1 5 0 -39.421 0.338 0.000 0.585 0.388
O2 S1 #1 C1 #4 H12 32 18 1 5 0 -158.624 0.187 0.000 0.585 0.388
O2 S1 #1 C8 #11 C7 32 18 1 20 0 -83.345 0.033 0.000 0.000 0.100
O2 S1 #1 C8 #11 H81 32 18 1 5 0 158.627 0.187 0.000 0.585 0.388
O2 S1 #1 C8 #11 H82 32 18 1 5 0 39.430 0.338 0.000 0.585 0.388
C1 S1 #1 C8 #11 C7 1 18 1 20 5 28.622 0.060 0.000 0.000 0.112
C1 S1 #1 C8 #11 H81 1 18 1 5 0 -89.406 0.000 0.000 0.000 0.000
C1 S1 #1 C8 #11 H82 1 18 1 5 0 151.397 0.000 0.000 0.000 0.000
C1 C2 #5 C3 #6 C4 1 20 20 30 0 -160.455 0.048 0.000 0.000 0.200
C1 C2 #5 C3 #6 C6 1 20 20 20 0 113.217 0.062 -0.063 -0.064 0.140
C1 C2 #5 C3 #6 H3 1 20 20 5 0 -8.887 0.397 0.067 0.081 0.347
C1 C2 #5 C7 #10 C6 1 20 20 20 0 -117.431 0.072 -0.063 -0.064 0.140
C1 C2 #5 C7 #10 C8 1 20 20 1 5 -0.002 0.236 0.000 0.000 0.236
C1 C2 #5 C7 #10 H7 1 20 20 5 0 126.902 0.401 0.067 0.081 0.347
C2 C1 #4 S1 #1 C8 20 1 18 1 5 -28.624 0.060 0.000 0.000 0.112
C2 C3 #6 C4 #7 C5 20 20 30 30 0 -88.918 0.000 0.000 0.000 0.000
C2 C3 #6 C4 #7 H4 20 20 30 5 0 91.640 0.000 0.000 0.000 0.000
C2 C3 #6 C6 #9 C5 20 20 20 30 0 114.392 0.196 0.000 0.000 0.200
C2 C3 #6 C6 #9 C7 20 20 20 20 4 -0.002 0.000 0.000 0.000 0.000
C2 C3 #6 C6 #9 H6 20 20 20 5 0 -124.155 0.291 -0.057 0.000 0.307
C2 C7 #10 C6 #9 C3 20 20 20 20 4 0.002 0.000 0.000 0.000 0.000
C2 C7 #10 C6 #9 C5 20 20 20 30 0 -86.327 0.081 0.000 0.000 0.200
C2 C7 #10 C6 #9 H6 20 20 20 5 0 122.097 0.293 -0.057 0.000 0.307
C2 C7 #10 C8 #11 H81 20 20 1 5 0 95.762 0.234 0.000 0.000 0.361
C2 C7 #10 C8 #11 H82 20 20 1 5 0 -140.505 0.267 0.000 0.000 0.361
C3 C2 #5 C1 #4 H11 20 20 1 5 0 40.438 0.087 0.000 0.000 0.361
C3 C2 #5 C1 #4 H12 20 20 1 5 0 164.167 0.059 0.000 0.000 0.361
C3 C2 #5 C7 #10 C6 20 20 20 20 4 -0.002 0.000 0.000 0.000 0.000
C3 C2 #5 C7 #10 C8 20 20 20 1 0 117.426 0.072 -0.063 -0.064 0.140
C3 C2 #5 C7 #10 H7 20 20 20 5 0 -115.669 0.287 -0.057 0.000 0.307
C3 C4 #7 C5 #8 C6 20 30 30 20 4 0.002 0.000 0.000 1.800 0.000
C3 C4 #7 C5 #8 H5 20 30 30 5 0 -179.435 0.001 0.000 12.000 0.000
C3 C6 #9 C5 #8 C4 20 20 30 30 4 -0.002 0.000 0.000 0.000 0.000
C3 C6 #9 C5 #8 H5 20 20 30 5 0 179.446 0.000 0.000 0.000 0.000
C3 C6 #9 C7 #10 C8 20 20 20 1 0 -113.218 0.062 -0.063 -0.064 0.140
C3 C6 #9 C7 #10 H7 20 20 20 5 0 116.468 0.289 -0.057 0.000 0.307
C4 C3 #6 C2 #5 C7 30 20 20 20 0 86.330 0.081 0.000 0.000 0.200
C4 C3 #6 C2 #5 H2 30 20 20 5 0 -30.132 0.099 0.000 0.000 0.200
C4 C3 #6 C6 #9 C5 30 20 20 30 4 0.002 0.000 0.000 0.000 0.000
C4 C3 #6 C6 #9 C7 30 20 20 20 0 -114.392 0.196 0.000 0.000 0.200
C4 C3 #6 C6 #9 H6 30 20 20 5 0 121.454 0.200 0.000 0.000 0.200
C4 C5 #8 C6 #9 C7 30 30 20 20 0 88.916 0.000 0.000 0.000 0.000
C4 C5 #8 C6 #9 H6 30 30 20 5 0 -119.427 0.000 0.000 0.000 0.000
C5 C4 #7 C3 #6 C6 30 30 20 20 4 -0.002 0.000 0.000 0.000 0.000
C5 C4 #7 C3 #6 H3 30 30 20 5 0 119.430 0.000 0.000 0.000 0.000
C5 C6 #9 C3 #6 H3 30 20 20 5 0 -121.449 0.200 0.000 0.000 0.200
C5 C6 #9 C7 #10 C8 30 20 20 1 0 160.453 0.048 0.000 0.000 0.200
C5 C6 #9 C7 #10 H7 30 20 20 5 0 30.139 0.099 0.000 0.000 0.200
C6 C3 #6 C2 #5 C7 20 20 20 20 4 0.002 0.000 0.000 0.000 0.000
C6 C3 #6 C2 #5 H2 20 20 20 5 0 -116.460 0.289 -0.057 0.000 0.307
C6 C3 #6 C4 #7 H4 20 20 30 5 0 -179.444 0.000 0.000 0.000 0.000
C6 C5 #8 C4 #7 H4 20 30 30 5 0 179.433 0.001 0.000 12.000 0.000
C6 C7 #10 C2 #5 H2 20 20 20 5 0 115.669 0.287 -0.057 0.000 0.307
C6 C7 #10 C8 #11 H81 20 20 1 5 0 -164.169 0.059 0.000 0.000 0.361
C6 C7 #10 C8 #11 H82 20 20 1 5 0 -40.436 0.087 0.000 0.000 0.361
C7 C2 #5 C1 #4 H11 20 20 1 5 0 140.505 0.267 0.000 0.000 0.361
C7 C2 #5 C1 #4 H12 20 20 1 5 0 -95.766 0.234 0.000 0.000 0.361
C7 C2 #5 C3 #6 H3 20 20 20 5 0 -122.102 0.293 -0.057 0.000 0.307
C7 C6 #9 C3 #6 H3 20 20 20 5 0 124.157 0.291 -0.057 0.000 0.307
C7 C6 #9 C5 #8 H5 20 20 30 5 0 -91.636 0.000 0.000 0.000 0.000
C8 S1 #1 C1 #4 H11 1 18 1 5 0 -151.387 0.000 0.000 0.000 0.000
C8 S1 #1 C1 #4 H12 1 18 1 5 0 89.410 0.000 0.000 0.000 0.000
C8 C7 #10 C2 #5 H2 1 20 20 5 0 -126.903 0.401 0.067 0.081 0.347
C8 C7 #10 C6 #9 H6 1 20 20 5 0 8.878 0.397 0.067 0.081 0.347
H11 C1 #4 C2 #5 H2 5 1 20 5 0 -90.928 0.180 0.000 0.000 0.344
H12 C1 #4 C2 #5 H2 5 1 20 5 0 32.801 0.147 0.000 0.000 0.344
H2 C2 #5 C3 #6 H3 5 20 20 5 0 121.436 0.423 0.000 0.000 0.424
H2 C2 #5 C7 #10 H7 5 20 20 5 0 0.002 0.424 0.000 0.000 0.424
H3 C3 #6 C4 #7 H4 5 20 30 5 0 -60.012 0.000 0.000 0.000 0.000
H3 C3 #6 C6 #9 H6 5 20 20 5 0 0.004 0.424 0.000 0.000 0.424
H4 C4 #7 C5 #8 H5 5 30 30 5 0 -0.004 0.000 0.000 12.000 0.000
H5 C5 #8 C6 #9 H6 5 30 20 5 0 60.021 0.000 0.000 0.000 0.000
H6 C6 #9 C7 #10 H7 5 20 20 5 0 -121.436 0.423 0.000 0.000 0.424
H7 C7 #10 C8 #11 H81 5 20 1 5 0 -32.812 0.147 0.000 0.000 0.344
H7 C7 #10 C8 #11 H82 5 20 1 5 0 90.921 0.180 0.000 0.000 0.344
TOTAL TORSION STRAIN ENERGY = 14.1317
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
3.452 7.364 24.212 -16.848 -3.912 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069
C2 #5 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069
C3 #6 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135
C3 #6 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069
C4 #7 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133
C4 #7 C1 #4 3.916 -0.062 0.110 -0.172 -1.902 4.075 0.067
C5 #8 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133
C5 #8 C1 #4 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067
C5 #8 C2 #5 2.950 1.609 2.683 -1.074 0.000 4.075 0.067
C6 #9 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135
C6 #9 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069
C6 #9 C1 #4 3.288 0.171 0.609 -0.438 1.083 3.938 0.068
C7 #10 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069
C7 #10 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069
C7 #10 C4 #7 2.950 1.609 2.683 -1.074 0.000 4.075 0.067
C8 #11 C3 #6 3.288 0.171 0.609 -0.438 1.083 3.938 0.068
C8 #11 C4 #7 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067
C8 #11 C5 #8 3.916 -0.062 0.110 -0.172 -1.903 4.075 0.067
H11 #12 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034
H11 #12 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034
H11 #12 C3 #6 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H11 #12 C6 #9 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H11 #12 C7 #10 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H11 #12 C8 #11 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028
H12 #13 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034
H12 #13 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H12 #13 C3 #6 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H12 #13 C7 #10 3.091 0.031 0.182 -0.151 0.000 3.599 0.028
H12 #13 C8 #11 3.078 0.036 0.191 -0.155 0.000 3.599 0.028
H2 #14 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054
H2 #14 C4 #7 2.702 0.715 1.154 -0.439 0.000 3.793 0.025
H2 #14 C5 #8 3.259 0.027 0.158 -0.132 0.000 3.793 0.025
H2 #14 C6 #9 2.953 0.104 0.307 -0.203 0.000 3.599 0.028
H2 #14 C8 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H2 #14 H11 #12 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
H2 #14 H12 #13 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H3 #15 S1 #1 3.403 -0.041 0.128 -0.169 0.000 3.643 0.054
H3 #15 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034
H3 #15 C1 #4 2.783 0.286 0.584 -0.297 0.000 3.599 0.028
H3 #15 C5 #8 2.917 0.271 0.540 -0.269 0.000 3.793 0.025
H3 #15 C7 #10 3.033 0.056 0.226 -0.171 0.000 3.599 0.028
H3 #15 C8 #11 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H3 #15 H11 #12 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H3 #15 H2 #14 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H4 #16 C2 #5 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H4 #16 C6 #9 3.173 0.006 0.134 -0.128 1.600 3.599 0.028
H4 #16 H3 #15 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022
H5 #17 C3 #6 3.173 0.006 0.134 -0.128 1.600 3.599 0.028
H5 #17 C7 #10 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028
H5 #17 H4 #16 2.852 -0.020 0.036 -0.056 1.931 2.970 0.022
H6 #18 S1 #1 3.402 -0.041 0.128 -0.169 0.000 3.643 0.054
H6 #18 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034
H6 #18 C1 #4 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028
H6 #18 C2 #5 3.033 0.056 0.226 -0.171 0.000 3.599 0.028
H6 #18 C4 #7 2.918 0.270 0.540 -0.269 0.000 3.793 0.025
H6 #18 C8 #11 2.783 0.286 0.584 -0.297 0.000 3.599 0.028
H6 #18 H3 #15 2.533 0.030 0.152 -0.122 0.000 2.970 0.022
H6 #18 H5 #17 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022
H7 #19 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054
H7 #19 C1 #4 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H7 #19 C3 #6 2.953 0.104 0.306 -0.203 0.000 3.599 0.028
H7 #19 C4 #7 3.259 0.027 0.158 -0.132 0.000 3.793 0.025
H7 #19 C5 #8 2.702 0.715 1.154 -0.439 0.000 3.793 0.025
H7 #19 H2 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022
H7 #19 H6 #18 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022
H81 #20 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034
H81 #20 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034
H81 #20 C1 #4 3.078 0.036 0.191 -0.155 0.000 3.599 0.028
H81 #20 C2 #5 3.091 0.031 0.182 -0.151 0.000 3.599 0.028
H81 #20 C6 #9 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028
H81 #20 H12 #13 3.121 -0.020 0.011 -0.031 0.000 2.970 0.022
H81 #20 H7 #19 2.376 0.128 0.311 -0.183 0.000 2.970 0.022
H82 #21 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034
H82 #21 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034
H82 #21 C1 #4 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028
H82 #21 C2 #5 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H82 #21 C3 #6 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028
H82 #21 C6 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H82 #21 H6 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H82 #21 H7 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M 981051411
New Structure Name/Conformational Index: DONFOB
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO3 S2 #2 SO3 S3 #3 S S4 #4 S
N1 #5 NR+ O1 #6 O3S O2 #7 O3S O3 #8 O3S
O4 #9 O3S O5 #10 O3S O6 #11 O3S C1 #12 CR
C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 CR
H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC
H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC
H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HNR+
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 S3 #3 15 S4 #4 15
N1 #5 34 O1 #6 32 O2 #7 32 O3 #8 32
O4 #9 32 O5 #10 32 O6 #11 32 C1 #12 1
C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 1
H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5
H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5
H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 36
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000
N1 #5 1.000 O1 #6 -0.333 O2 #7 -0.333 O3 #8 -0.333
O4 #9 -0.333 O5 #10 -0.333 O6 #11 -0.333 C1 #12 0.000
C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.568 S2 #2 1.568 S3 #3 -0.348 S4 #4 -0.348
N1 #5 -0.959 O1 #6 -0.817 O2 #7 -0.817 O3 #8 -0.817
O4 #9 -0.817 O5 #10 -0.817 O6 #11 -0.817 C1 #12 0.503
C2 #13 0.503 C3 #14 0.503 C4 #15 0.230 C5 #16 0.230
H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000
H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000
H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -154.02319
Bond Stretching 2.87705
Angle Bending 22.43937
Out-of-Plane Bending 0.00000
Stretch-Bend 0.48869
Bond Torsion
Rotatable Bonds 3.61167
Ring Bonds 0.00000
Total Torsion 3.61167
Nonbonded
vdW Repulsion 56.54805
vdW Attraction -35.71022
Net vdW 20.83783
Electrostatic -204.27779
RMS gradient = 2.86E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 S3 #3 18 15 0 2.093 2.094 -0.001 0.000 2.214
S1 #1 O1 #6 18 32 0 1.463 1.450 0.013 0.133 10.748
S1 #1 O2 #7 18 32 0 1.452 1.450 0.002 0.003 10.748
S1 #1 O3 #8 18 32 0 1.451 1.450 0.001 0.001 10.748
S2 #2 S4 #4 18 15 0 2.110 2.094 0.016 0.040 2.214
S2 #2 O4 #9 18 32 0 1.459 1.450 0.009 0.057 10.748
S2 #2 O5 #10 18 32 0 1.458 1.450 0.008 0.048 10.748
S2 #2 O6 #11 18 32 0 1.453 1.450 0.003 0.006 10.748
S3 #3 C5 #16 15 1 0 1.819 1.805 0.014 0.040 2.893
S4 #4 C4 #15 15 1 0 1.810 1.805 0.005 0.005 2.893
N1 #5 C1 #12 34 1 0 1.510 1.480 0.030 0.232 3.844
N1 #5 C2 #13 34 1 0 1.482 1.480 0.002 0.001 3.844
N1 #5 C3 #14 34 1 0 1.536 1.480 0.056 0.776 3.844
N1 #5 H12 #28 34 36 0 1.049 1.028 0.021 0.190 6.163
C1 #12 H1 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C1 #12 H2 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766
C1 #12 H3 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766
C2 #13 H4 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #13 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #13 H6 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766
C3 #14 C4 #15 1 1 0 1.551 1.508 0.043 0.518 4.258
C3 #14 C5 #16 1 1 0 1.562 1.508 0.054 0.812 4.258
C3 #14 H7 #23 1 5 0 1.096 1.093 0.003 0.003 4.766
C4 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #15 H9 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #16 H10 #26 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #16 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
TOTAL BOND STRAIN ENERGY = 2.8770
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S3 S1 #1 O1 15 18 32 0 98.916 107.170 -8.254 2.365 1.497
S3 S1 #1 O2 15 18 32 0 101.937 107.170 -5.233 0.932 1.497
S3 S1 #1 O3 15 18 32 0 103.281 107.170 -3.889 0.510 1.497
O1 S1 #1 O2 32 18 32 0 114.800 120.924 -6.124 1.345 1.569
O1 S1 #1 O3 32 18 32 0 116.172 120.924 -4.752 0.803 1.569
O2 S1 #1 O3 32 18 32 0 117.592 120.924 -3.332 0.391 1.569
S4 S2 #2 O4 15 18 32 0 101.365 107.170 -5.805 1.151 1.497
S4 S2 #2 O5 15 18 32 0 101.611 107.170 -5.559 1.054 1.497
S4 S2 #2 O6 15 18 32 0 103.180 107.170 -3.990 0.537 1.497
O4 S2 #2 O5 32 18 32 0 114.263 120.924 -6.661 1.597 1.569
O4 S2 #2 O6 32 18 32 0 116.505 120.924 -4.419 0.692 1.569
O5 S2 #2 O6 32 18 32 0 116.488 120.924 -4.436 0.698 1.569
S1 S3 #3 C5 18 15 1 0 101.879 101.641 0.238 0.002 1.309
S2 S4 #4 C4 18 15 1 0 97.976 101.641 -3.665 0.395 1.309
C1 N1 #5 C2 1 34 1 0 112.995 112.251 0.744 0.010 0.862
C1 N1 #5 C3 1 34 1 0 111.758 112.251 -0.493 0.005 0.862
C1 N1 #5 H12 1 34 36 0 100.268 111.206 -10.938 1.626 0.576
C2 N1 #5 C3 1 34 1 0 117.737 112.251 5.486 0.547 0.862
C2 N1 #5 H12 1 34 36 0 106.914 111.206 -4.292 0.240 0.576
C3 N1 #5 H12 1 34 36 0 105.156 111.206 -6.050 0.482 0.576
N1 C1 #12 H1 34 1 5 0 107.519 106.224 1.295 0.032 0.872
N1 C1 #12 H2 34 1 5 0 109.134 106.224 2.910 0.159 0.872
N1 C1 #12 H3 34 1 5 0 108.697 106.224 2.473 0.115 0.872
H1 C1 #12 H2 5 1 5 0 109.859 108.836 1.023 0.012 0.516
H1 C1 #12 H3 5 1 5 0 109.103 108.836 0.267 0.001 0.516
H2 C1 #12 H3 5 1 5 0 112.401 108.836 3.565 0.140 0.516
N1 C2 #13 H4 34 1 5 0 109.142 106.224 2.918 0.159 0.872
N1 C2 #13 H5 34 1 5 0 108.111 106.224 1.887 0.067 0.872
N1 C2 #13 H6 34 1 5 0 109.467 106.224 3.243 0.197 0.872
H4 C2 #13 H5 5 1 5 0 110.139 108.836 1.303 0.019 0.516
H4 C2 #13 H6 5 1 5 0 110.257 108.836 1.421 0.023 0.516
H5 C2 #13 H6 5 1 5 0 109.688 108.836 0.852 0.008 0.516
N1 C3 #14 C4 34 1 1 0 109.654 106.493 3.161 0.253 1.179
N1 C3 #14 C5 34 1 1 0 113.961 106.493 7.468 1.366 1.179
N1 C3 #14 H7 34 1 5 0 104.726 106.224 -1.498 0.043 0.872
C4 C3 #14 C5 1 1 1 0 109.220 109.608 -0.388 0.003 0.851
C4 C3 #14 H7 1 1 5 0 111.673 110.549 1.124 0.017 0.636
C5 C3 #14 H7 1 1 5 0 107.565 110.549 -2.984 0.127 0.636
S4 C4 #15 C3 15 1 1 0 112.821 107.397 5.424 0.461 0.743
S4 C4 #15 H8 15 1 5 0 107.607 109.609 -2.002 0.051 0.576
S4 C4 #15 H9 15 1 5 0 108.360 109.609 -1.249 0.020 0.576
C3 C4 #15 H8 1 1 5 0 110.961 110.549 0.412 0.002 0.636
C3 C4 #15 H9 1 1 5 0 111.788 110.549 1.239 0.021 0.636
H8 C4 #15 H9 5 1 5 0 104.909 108.836 -3.927 0.179 0.516
S3 C5 #16 C3 15 1 1 0 121.270 107.397 13.873 2.831 0.743
S3 C5 #16 H10 15 1 5 0 107.801 109.609 -1.808 0.042 0.576
S3 C5 #16 H11 15 1 5 0 103.658 109.609 -5.951 0.466 0.576
C3 C5 #16 H10 1 1 5 0 108.347 110.549 -2.202 0.069 0.636
C3 C5 #16 H11 1 1 5 0 109.513 110.549 -1.036 0.015 0.636
H10 C5 #16 H11 5 1 5 0 105.101 108.836 -3.735 0.162 0.516
TOTAL ANGLE STRAIN ENERGY = 22.4394
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S3 S1 #1 O1 15 18 32 0 98.916 -8.254 -0.001 0.007 0.250
O1 S1 #1 S3 32 18 15 0 98.916 -8.254 0.013 -0.069 0.250
S3 S1 #1 O2 15 18 32 0 101.937 -5.233 -0.001 0.005 0.250
O2 S1 #1 S3 32 18 15 0 101.937 -5.233 0.002 -0.006 0.250
S3 S1 #1 O3 15 18 32 0 103.281 -3.889 -0.001 0.004 0.250
O3 S1 #1 S3 32 18 15 0 103.281 -3.889 0.001 -0.002 0.250
O1 S1 #1 O2 32 18 32 0 114.800 -6.124 0.013 -0.083 0.404
O2 S1 #1 O1 32 18 32 0 114.800 -6.124 0.002 -0.012 0.404
O1 S1 #1 O3 32 18 32 0 116.172 -4.752 0.013 -0.064 0.404
O3 S1 #1 O1 32 18 32 0 116.172 -4.752 0.001 -0.004 0.404
O2 S1 #1 O3 32 18 32 0 117.592 -3.332 0.002 -0.007 0.404
O3 S1 #1 O2 32 18 32 0 117.592 -3.332 0.001 -0.003 0.404
S4 S2 #2 O4 15 18 32 0 101.365 -5.805 0.016 -0.059 0.250
O4 S2 #2 S4 32 18 15 0 101.365 -5.805 0.009 -0.032 0.250
S4 S2 #2 O5 15 18 32 0 101.611 -5.559 0.016 -0.056 0.250
O5 S2 #2 S4 32 18 15 0 101.611 -5.559 0.008 -0.028 0.250
S4 S2 #2 O6 15 18 32 0 103.180 -3.990 0.016 -0.040 0.250
O6 S2 #2 S4 32 18 15 0 103.180 -3.990 0.003 -0.007 0.250
O4 S2 #2 O5 32 18 32 0 114.263 -6.661 0.009 -0.059 0.404
O5 S2 #2 O4 32 18 32 0 114.263 -6.661 0.008 -0.053 0.404
O4 S2 #2 O6 32 18 32 0 116.505 -4.419 0.009 -0.039 0.404
O6 S2 #2 O4 32 18 32 0 116.505 -4.419 0.003 -0.013 0.404
O5 S2 #2 O6 32 18 32 0 116.488 -4.436 0.008 -0.036 0.404
O6 S2 #2 O5 32 18 32 0 116.488 -4.436 0.003 -0.013 0.404
S1 S3 #3 C5 18 15 1 0 101.879 0.238 -0.001 0.000 0.250
C5 S3 #3 S1 1 15 18 0 101.879 0.238 0.014 0.002 0.250
S2 S4 #4 C4 18 15 1 0 97.976 -3.665 0.016 -0.037 0.250
C4 S4 #4 S2 1 15 18 0 97.976 -3.665 0.005 -0.011 0.250
C1 N1 #5 C2 1 34 1 0 112.995 0.744 0.030 0.011 0.202
C2 N1 #5 C1 1 34 1 0 112.995 0.744 0.002 0.001 0.202
C1 N1 #5 C3 1 34 1 0 111.758 -0.493 0.030 -0.007 0.202
C3 N1 #5 C1 1 34 1 0 111.758 -0.493 0.056 -0.014 0.202
C1 N1 #5 H12 1 34 36 0 100.268 -10.938 0.030 -0.131 0.160
H12 N1 #5 C1 36 34 1 0 100.268 -10.938 0.021 0.005 -0.009
C2 N1 #5 C3 1 34 1 0 117.737 5.486 0.002 0.006 0.202
C3 N1 #5 C2 1 34 1 0 117.737 5.486 0.056 0.156 0.202
C2 N1 #5 H12 1 34 36 0 106.914 -4.292 0.002 -0.004 0.160
H12 N1 #5 C2 36 34 1 0 106.914 -4.292 0.021 0.002 -0.009
C3 N1 #5 H12 1 34 36 0 105.156 -6.050 0.056 -0.136 0.160
H12 N1 #5 C3 36 34 1 0 105.156 -6.050 0.021 0.003 -0.009
N1 C1 #12 H1 34 1 5 0 107.519 1.295 0.030 0.033 0.342
H1 C1 #12 N1 5 1 34 0 107.519 1.295 0.001 0.000 -0.003
N1 C1 #12 H2 34 1 5 0 109.134 2.910 0.030 0.075 0.342
H2 C1 #12 N1 5 1 34 0 109.134 2.910 -0.002 0.000 -0.003
N1 C1 #12 H3 34 1 5 0 108.697 2.473 0.030 0.063 0.342
H3 C1 #12 N1 5 1 34 0 108.697 2.473 -0.001 0.000 -0.003
H1 C1 #12 H2 5 1 5 0 109.859 1.023 0.001 0.000 0.115
H2 C1 #12 H1 5 1 5 0 109.859 1.023 -0.002 -0.001 0.115
H1 C1 #12 H3 5 1 5 0 109.103 0.267 0.001 0.000 0.115
H3 C1 #12 H1 5 1 5 0 109.103 0.267 -0.001 0.000 0.115
H2 C1 #12 H3 5 1 5 0 112.401 3.565 -0.002 -0.002 0.115
H3 C1 #12 H2 5 1 5 0 112.401 3.565 -0.001 -0.001 0.115
N1 C2 #13 H4 34 1 5 0 109.142 2.918 0.002 0.006 0.342
H4 C2 #13 N1 5 1 34 0 109.142 2.918 0.000 0.000 -0.003
N1 C2 #13 H5 34 1 5 0 108.111 1.887 0.002 0.004 0.342
H5 C2 #13 N1 5 1 34 0 108.111 1.887 0.001 0.000 -0.003
N1 C2 #13 H6 34 1 5 0 109.467 3.243 0.002 0.006 0.342
H6 C2 #13 N1 5 1 34 0 109.467 3.243 -0.002 0.000 -0.003
H4 C2 #13 H5 5 1 5 0 110.139 1.303 0.000 0.000 0.115
H5 C2 #13 H4 5 1 5 0 110.139 1.303 0.001 0.000 0.115
H4 C2 #13 H6 5 1 5 0 110.257 1.421 0.000 0.000 0.115
H6 C2 #13 H4 5 1 5 0 110.257 1.421 -0.002 -0.001 0.115
H5 C2 #13 H6 5 1 5 0 109.688 0.852 0.001 0.000 0.115
H6 C2 #13 H5 5 1 5 0 109.688 0.852 -0.002 0.000 0.115
N1 C3 #14 C4 34 1 1 0 109.654 3.161 0.056 0.194 0.436
C4 C3 #14 N1 1 1 34 0 109.654 3.161 0.043 0.080 0.236
N1 C3 #14 C5 34 1 1 0 113.961 7.468 0.056 0.458 0.436
C5 C3 #14 N1 1 1 34 0 113.961 7.468 0.054 0.240 0.236
N1 C3 #14 H7 34 1 5 0 104.726 -1.498 0.056 -0.072 0.342
H7 C3 #14 N1 5 1 34 0 104.726 -1.498 0.003 0.000 -0.003
C4 C3 #14 C5 1 1 1 0 109.220 -0.388 0.043 -0.009 0.206
C5 C3 #14 C4 1 1 1 0 109.220 -0.388 0.054 -0.011 0.206
C4 C3 #14 H7 1 1 5 0 111.673 1.124 0.043 0.027 0.227
H7 C3 #14 C4 5 1 1 0 111.673 1.124 0.003 0.001 0.070
C5 C3 #14 H7 1 1 5 0 107.565 -2.984 0.054 -0.092 0.227
H7 C3 #14 C5 5 1 1 0 107.565 -2.984 0.003 -0.002 0.070
S4 C4 #15 C3 15 1 1 0 112.821 5.424 0.005 0.014 0.217
C3 C4 #15 S4 1 1 15 0 112.821 5.424 0.043 0.081 0.139
S4 C4 #15 H8 15 1 5 0 107.607 -2.002 0.005 -0.006 0.255
H8 C4 #15 S4 5 1 15 0 107.607 -2.002 0.003 0.000 0.018
S4 C4 #15 H9 15 1 5 0 108.360 -1.249 0.005 -0.004 0.255
H9 C4 #15 S4 5 1 15 0 108.360 -1.249 0.000 0.000 0.018
C3 C4 #15 H8 1 1 5 0 110.961 0.412 0.043 0.010 0.227
H8 C4 #15 C3 5 1 1 0 110.961 0.412 0.003 0.000 0.070
C3 C4 #15 H9 1 1 5 0 111.788 1.239 0.043 0.030 0.227
H9 C4 #15 C3 5 1 1 0 111.788 1.239 0.000 0.000 0.070
H8 C4 #15 H9 5 1 5 0 104.909 -3.927 0.003 -0.003 0.115
H9 C4 #15 H8 5 1 5 0 104.909 -3.927 0.000 0.000 0.115
S3 C5 #16 C3 15 1 1 0 121.270 13.873 0.014 0.106 0.217
C3 C5 #16 S3 1 1 15 0 121.270 13.873 0.054 0.263 0.139
S3 C5 #16 H10 15 1 5 0 107.801 -1.808 0.014 -0.016 0.255
H10 C5 #16 S3 5 1 15 0 107.801 -1.808 0.004 0.000 0.018
S3 C5 #16 H11 15 1 5 0 103.658 -5.951 0.014 -0.054 0.255
H11 C5 #16 S3 5 1 15 0 103.658 -5.951 0.003 -0.001 0.018
C3 C5 #16 H10 1 1 5 0 108.347 -2.202 0.054 -0.068 0.227
H10 C5 #16 C3 5 1 1 0 108.347 -2.202 0.004 -0.001 0.070
C3 C5 #16 H11 1 1 5 0 109.513 -1.036 0.054 -0.032 0.227
H11 C5 #16 C3 5 1 1 0 109.513 -1.036 0.003 0.000 0.070
H10 C5 #16 H11 5 1 5 0 105.101 -3.735 0.004 -0.004 0.115
H11 C5 #16 H10 5 1 5 0 105.101 -3.735 0.003 -0.003 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4887
OPTIMOL-ANALYZE> # out
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 S3 #3 C5 #16 C3 18 15 1 1 0 52.079 0.017 0.000 0.000 0.400
S1 S3 #3 C5 #16 H10 18 15 1 5 0 -73.496 0.048 0.000 0.000 0.400
S1 S3 #3 C5 #16 H11 18 15 1 5 0 175.428 0.006 0.000 0.000 0.400
S2 S4 #4 C4 #15 C3 18 15 1 1 0 93.654 0.238 0.000 0.000 0.400
S2 S4 #4 C4 #15 H8 18 15 1 5 0 -143.613 0.266 0.000 0.000 0.400
S2 S4 #4 C4 #15 H9 18 15 1 5 0 -30.675 0.193 0.000 0.000 0.400
S3 C5 #16 C3 #14 N1 15 1 1 34 0 23.427 0.201 0.000 0.000 0.300
S3 C5 #16 C3 #14 C4 15 1 1 1 0 146.432 0.154 -0.714 0.698 0.000
S3 C5 #16 C3 #14 H7 15 1 1 5 0 -92.196 0.111 1.142 -0.644 0.367
S4 C4 #15 C3 #14 N1 15 1 1 34 0 -147.303 0.171 0.000 0.000 0.300
S4 C4 #15 C3 #14 C5 15 1 1 1 0 87.162 0.322 -0.714 0.698 0.000
S4 C4 #15 C3 #14 H7 15 1 1 5 0 -31.684 1.047 1.142 -0.644 0.367
N1 C3 #14 C4 #15 H8 34 1 1 5 0 91.858 -0.042 0.692 -0.530 0.278
N1 C3 #14 C4 #15 H9 34 1 1 5 0 -24.876 0.742 0.692 -0.530 0.278
N1 C3 #14 C5 #16 H10 34 1 1 5 0 148.752 0.056 0.692 -0.530 0.278
N1 C3 #14 C5 #16 H11 34 1 1 5 0 -97.124 -0.029 0.692 -0.530 0.278
O1 S1 #1 S3 #3 C5 32 18 15 1 0 -78.800 0.036 0.000 0.000 0.160
O2 S1 #1 S3 #3 C5 32 18 15 1 0 39.047 0.044 0.000 0.000 0.160
O3 S1 #1 S3 #3 C5 32 18 15 1 0 161.480 0.035 0.000 0.000 0.160
O4 S2 #2 S4 #4 C4 32 18 15 1 0 -51.709 0.007 0.000 0.000 0.160
O5 S2 #2 S4 #4 C4 32 18 15 1 0 66.273 0.004 0.000 0.000 0.160
O6 S2 #2 S4 #4 C4 32 18 15 1 0 -172.678 0.006 0.000 0.000 0.160
C1 N1 #5 C2 #13 H4 1 34 1 5 0 -58.546 0.000 0.000 0.000 0.247
C1 N1 #5 C2 #13 H5 1 34 1 5 0 61.253 0.000 0.000 0.000 0.247
C1 N1 #5 C2 #13 H6 1 34 1 5 0 -179.304 0.000 0.000 0.000 0.247
C1 N1 #5 C3 #14 C4 1 34 1 1 0 78.382 0.054 0.000 0.000 0.250
C1 N1 #5 C3 #14 C5 1 34 1 1 0 -158.850 0.069 0.000 0.000 0.250
C1 N1 #5 C3 #14 H7 1 34 1 5 0 -41.575 0.053 0.000 0.000 0.247
C2 N1 #5 C1 #12 H1 1 34 1 5 0 -54.705 0.005 0.000 0.000 0.247
C2 N1 #5 C1 #12 H2 1 34 1 5 0 64.411 0.003 0.000 0.000 0.247
C2 N1 #5 C1 #12 H3 1 34 1 5 0 -172.683 0.009 0.000 0.000 0.247
C2 N1 #5 C3 #14 C4 1 34 1 1 0 -54.862 0.004 0.000 0.000 0.250
C2 N1 #5 C3 #14 C5 1 34 1 1 0 67.906 0.011 0.000 0.000 0.250
C2 N1 #5 C3 #14 H7 1 34 1 5 0 -174.818 0.005 0.000 0.000 0.247
C3 N1 #5 C1 #12 H1 1 34 1 5 0 169.754 0.017 0.000 0.000 0.247
C3 N1 #5 C1 #12 H2 1 34 1 5 0 -71.130 0.020 0.000 0.000 0.247
C3 N1 #5 C1 #12 H3 1 34 1 5 0 51.776 0.011 0.000 0.000 0.247
C3 N1 #5 C2 #13 H4 1 34 1 5 0 74.150 0.032 0.000 0.000 0.247
C3 N1 #5 C2 #13 H5 1 34 1 5 0 -166.050 0.032 0.000 0.000 0.247
C3 N1 #5 C2 #13 H6 1 34 1 5 0 -46.607 0.029 0.000 0.000 0.247
C4 C3 #14 N1 #5 H12 1 1 34 36 0 -173.742 0.005 0.000 0.000 0.187
C4 C3 #14 C5 #16 H10 1 1 1 5 0 -88.243 -0.180 0.639 -0.630 0.264
C4 C3 #14 C5 #16 H11 1 1 1 5 0 25.882 0.647 0.639 -0.630 0.264
C5 C3 #14 N1 #5 H12 1 1 34 36 0 -50.974 0.010 0.000 0.000 0.187
C5 C3 #14 C4 #15 H8 1 1 1 5 0 -33.677 0.498 0.639 -0.630 0.264
C5 C3 #14 C4 #15 H9 1 1 1 5 0 -150.411 0.017 0.639 -0.630 0.264
H1 C1 #12 N1 #5 H12 5 1 34 36 0 58.753 0.000 0.000 0.000 0.259
H2 C1 #12 N1 #5 H12 5 1 34 36 0 177.869 0.001 0.000 0.000 0.259
H3 C1 #12 N1 #5 H12 5 1 34 36 0 -59.225 0.000 0.000 0.000 0.259
H4 C2 #13 N1 #5 H12 5 1 34 36 0 -167.903 0.025 0.000 0.000 0.259
H5 C2 #13 N1 #5 H12 5 1 34 36 0 -48.104 0.024 0.000 0.000 0.259
H6 C2 #13 N1 #5 H12 5 1 34 36 0 71.339 0.022 0.000 0.000 0.259
H7 C3 #14 N1 #5 H12 5 1 34 36 0 66.301 0.007 0.000 0.000 0.259
H7 C3 #14 C4 #15 H8 5 1 1 5 0 -152.523 -0.143 0.284 -1.386 0.314
H7 C3 #14 C4 #15 H9 5 1 1 5 0 90.743 -1.083 0.284 -1.386 0.314
H7 C3 #14 C5 #16 H10 5 1 1 5 0 33.129 -0.022 0.284 -1.386 0.314
H7 C3 #14 C5 #16 H11 5 1 1 5 0 147.254 -0.203 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 3.6117
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-179.828 20.838 56.548 -35.710 -204.278 3.612
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S4 #4 S3 #3 5.323 -0.126 0.020 -0.146 7.485 4.369 0.268
N1 #5 S1 #1 3.402 0.130 0.856 -0.726 -144.650 3.945 0.138
N1 #5 S2 #2 4.513 -0.091 0.024 -0.114 -109.430 3.945 0.138
N1 #5 S3 #3 3.191 1.502 2.958 -1.456 25.647 4.162 0.130
N1 #5 S4 #4 4.075 -0.128 0.170 -0.299 20.149 4.162 0.130
O1 #6 N1 #5 2.558 3.500 5.251 -1.750 99.716 3.767 0.072
O2 #7 N1 #5 3.768 -0.072 0.072 -0.144 68.120 3.767 0.072
O4 #9 N1 #5 3.684 -0.071 0.096 -0.167 69.657 3.767 0.072
C1 #12 S1 #1 4.220 -0.119 0.061 -0.180 61.332 3.968 0.135
C1 #12 S2 #2 4.115 -0.128 0.084 -0.212 62.883 3.968 0.135
C1 #12 S3 #3 4.554 -0.104 0.042 -0.146 -12.624 4.180 0.128
C1 #12 S4 #4 4.419 -0.116 0.062 -0.178 -13.007 4.180 0.128
C1 #12 O1 #6 3.122 0.242 0.733 -0.491 -43.005 3.795 0.069
C1 #12 O4 #9 3.011 0.472 1.091 -0.620 -44.564 3.795 0.069
C1 #12 O5 #10 4.375 -0.043 0.011 -0.054 -30.829 3.795 0.069
C2 #13 S1 #1 4.308 -0.111 0.046 -0.157 60.099 3.968 0.135
C2 #13 S3 #3 3.574 0.166 0.875 -0.710 -16.039 4.180 0.128
C2 #13 S4 #4 4.820 -0.081 0.020 -0.100 -11.935 4.180 0.128
C2 #13 O1 #6 3.435 -0.025 0.240 -0.264 -39.143 3.795 0.069
C3 #14 S1 #1 3.462 0.072 0.726 -0.655 55.935 3.968 0.135
C3 #14 S2 #2 3.755 -0.116 0.270 -0.386 51.618 3.968 0.135
C3 #14 O1 #6 3.229 0.104 0.499 -0.395 -41.599 3.795 0.069
C3 #14 O2 #7 3.320 0.030 0.360 -0.329 -40.472 3.795 0.069
C3 #14 O4 #9 3.206 0.129 0.542 -0.414 -41.899 3.795 0.069
C3 #14 O5 #10 4.326 -0.046 0.012 -0.058 -31.170 3.795 0.069
C4 #15 S3 #3 4.178 -0.128 0.129 -0.257 -4.714 4.180 0.128
C4 #15 O4 #9 3.016 0.458 1.071 -0.613 -15.257 3.795 0.069
C4 #15 O5 #10 3.200 0.135 0.554 -0.419 -14.394 3.795 0.069
C4 #15 O6 #11 4.182 -0.053 0.019 -0.073 -11.053 3.795 0.069
C4 #15 C1 #12 3.182 0.337 0.878 -0.541 8.915 3.938 0.068
C4 #15 C2 #13 3.033 0.733 1.470 -0.737 9.347 3.938 0.068
C5 #16 S4 #4 3.517 0.265 1.053 -0.787 -5.588 4.180 0.128
C5 #16 O1 #6 3.393 -0.009 0.278 -0.286 -13.585 3.795 0.069
C5 #16 O2 #7 2.986 0.539 1.193 -0.654 -15.408 3.795 0.069
C5 #16 O3 #8 4.216 -0.052 0.018 -0.069 -10.967 3.795 0.069
C5 #16 C1 #12 3.898 -0.068 0.077 -0.145 7.299 3.938 0.068
C5 #16 C2 #13 3.245 0.229 0.706 -0.477 8.744 3.938 0.068
H1 #17 O1 #6 3.143 -0.026 0.082 -0.108 0.000 3.368 0.034
H1 #17 C2 #13 2.675 0.492 0.876 -0.384 0.000 3.599 0.028
H1 #17 C3 #14 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028
H2 #18 S2 #2 3.498 -0.051 0.091 -0.141 0.000 3.643 0.054
H2 #18 S4 #4 4.076 -0.042 0.028 -0.070 0.000 3.929 0.044
H2 #18 O4 #9 2.617 0.327 0.681 -0.354 0.000 3.368 0.034
H2 #18 O5 #10 3.477 -0.033 0.023 -0.056 0.000 3.368 0.034
H2 #18 C2 #13 2.774 0.300 0.603 -0.304 0.000 3.599 0.028
H2 #18 C3 #14 2.843 0.206 0.464 -0.259 0.000 3.599 0.028
H2 #18 C4 #15 2.934 0.118 0.330 -0.212 0.000 3.599 0.028
H3 #19 S1 #1 3.959 -0.044 0.018 -0.063 0.000 3.643 0.054
H3 #19 S2 #2 3.950 -0.045 0.019 -0.064 0.000 3.643 0.054
H3 #19 S4 #4 4.402 -0.032 0.010 -0.042 0.000 3.929 0.044
H3 #19 O1 #6 3.010 -0.004 0.139 -0.143 0.000 3.368 0.034
H3 #19 O4 #9 2.620 0.322 0.673 -0.352 0.000 3.368 0.034
H3 #19 C2 #13 3.418 -0.025 0.054 -0.079 0.000 3.599 0.028
H3 #19 C3 #14 2.680 0.480 0.859 -0.379 0.000 3.599 0.028
H3 #19 C4 #15 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028
H4 #20 C1 #12 2.722 0.392 0.735 -0.343 0.000 3.599 0.028
H4 #20 C3 #14 2.946 0.109 0.315 -0.206 0.000 3.599 0.028
H4 #20 C4 #15 2.826 0.227 0.496 -0.269 0.000 3.599 0.028
H4 #20 C5 #16 3.818 -0.025 0.013 -0.038 0.000 3.599 0.028
H4 #20 H1 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022
H4 #20 H2 #18 2.550 0.024 0.140 -0.116 0.000 2.970 0.022
H5 #21 S3 #3 4.041 -0.043 0.031 -0.074 0.000 3.929 0.044
H5 #21 O1 #6 3.383 -0.034 0.033 -0.067 0.000 3.368 0.034
H5 #21 C1 #12 2.728 0.380 0.718 -0.338 0.000 3.599 0.028
H5 #21 C3 #14 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028
H5 #21 H1 #17 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H5 #21 H2 #18 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022
H6 #22 S3 #3 2.986 0.579 1.106 -0.526 0.000 3.929 0.044
H6 #22 O1 #6 3.645 -0.029 0.012 -0.041 0.000 3.368 0.034
H6 #22 C1 #12 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H6 #22 C3 #14 2.746 0.346 0.670 -0.324 0.000 3.599 0.028
H6 #22 C4 #15 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028
H6 #22 C5 #16 2.854 0.194 0.447 -0.253 0.000 3.599 0.028
H7 #23 S1 #1 3.334 -0.029 0.165 -0.193 0.000 3.643 0.054
H7 #23 S2 #2 3.438 -0.046 0.113 -0.158 0.000 3.643 0.054
H7 #23 S3 #3 3.418 0.028 0.248 -0.220 0.000 3.929 0.044
H7 #23 S4 #4 2.827 1.157 1.905 -0.748 0.000 3.929 0.044
H7 #23 O1 #6 3.185 -0.030 0.070 -0.099 0.000 3.368 0.034
H7 #23 O2 #7 2.816 0.084 0.304 -0.221 0.000 3.368 0.034
H7 #23 O4 #9 2.646 0.275 0.605 -0.329 0.000 3.368 0.034
H7 #23 C1 #12 2.550 0.868 1.388 -0.520 0.000 3.599 0.028
H7 #23 C2 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028
H7 #23 H2 #18 2.963 -0.022 0.022 -0.044 0.000 2.970 0.022
H7 #23 H3 #19 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H8 #24 S2 #2 3.859 -0.049 0.026 -0.074 0.000 3.643 0.054
H8 #24 S3 #3 4.147 -0.040 0.022 -0.062 0.000 3.929 0.044
H8 #24 N1 #5 3.047 0.038 0.203 -0.165 0.000 3.563 0.030
H8 #24 C2 #13 3.099 0.028 0.177 -0.149 0.000 3.599 0.028
H8 #24 C5 #16 2.598 0.703 1.165 -0.462 0.000 3.599 0.028
H8 #24 H4 #20 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022
H8 #24 H6 #22 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022
H8 #24 H7 #23 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022
H9 #25 S2 #2 2.775 0.685 1.317 -0.632 0.000 3.643 0.054
H9 #25 N1 #5 2.564 0.771 1.269 -0.498 0.000 3.563 0.030
H9 #25 O4 #9 2.810 0.088 0.312 -0.224 0.000 3.368 0.034
H9 #25 O5 #10 2.597 0.365 0.737 -0.371 0.000 3.368 0.034
H9 #25 C1 #12 2.820 0.234 0.507 -0.273 0.000 3.599 0.028
H9 #25 C2 #13 2.876 0.170 0.411 -0.241 0.000 3.599 0.028
H9 #25 C5 #16 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H9 #25 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022
H9 #25 H4 #20 2.350 0.154 0.351 -0.197 0.000 2.970 0.022
H9 #25 H7 #23 2.769 -0.016 0.052 -0.068 0.000 2.970 0.022
H10 #26 S1 #1 3.279 -0.014 0.202 -0.215 0.000 3.643 0.054
H10 #26 S4 #4 3.392 0.040 0.272 -0.232 0.000 3.929 0.044
H10 #26 N1 #5 3.458 -0.029 0.043 -0.072 0.000 3.563 0.030
H10 #26 O2 #7 2.762 0.128 0.378 -0.250 0.000 3.368 0.034
H10 #26 C4 #15 2.997 0.075 0.260 -0.185 0.000 3.599 0.028
H10 #26 H7 #23 2.316 0.194 0.411 -0.216 0.000 2.970 0.022
H11 #27 S1 #1 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054
H11 #27 S4 #4 3.564 -0.017 0.151 -0.168 0.000 3.929 0.044
H11 #27 N1 #5 3.148 0.005 0.138 -0.133 0.000 3.563 0.030
H11 #27 C2 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028
H11 #27 C4 #15 2.537 0.918 1.455 -0.537 0.000 3.599 0.028
H11 #27 H6 #22 2.733 -0.013 0.061 -0.074 0.000 2.970 0.022
H11 #27 H7 #23 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022
H11 #27 H8 #24 2.129 0.586 0.958 -0.371 0.000 2.970 0.022
H12 #28 S1 #1 2.502 0.896 1.686 -0.790 91.819 3.305 0.065
H12 #28 S3 #3 2.708 -0.029 0.044 -0.073 -18.852 2.793 0.030
H12 #28 O1 #6 1.522 2.402 3.294 -0.891 -77.647 2.494 0.019
H12 #28 C4 #15 3.397 -0.031 0.021 -0.052 7.479 3.276 0.033
H12 #28 C5 #16 2.687 0.123 0.363 -0.240 9.418 3.276 0.033
H12 #28 H1 #17 2.268 0.095 0.259 -0.163 0.000 2.792 0.021
H12 #28 H2 #18 2.912 -0.020 0.012 -0.032 0.000 2.792 0.021
H12 #28 H3 #19 2.288 0.080 0.235 -0.154 0.000 2.792 0.021
H12 #28 H4 #20 2.950 -0.019 0.010 -0.029 0.000 2.792 0.021
H12 #28 H5 #21 2.285 0.082 0.238 -0.155 0.000 2.792 0.021
H12 #28 H6 #22 2.456 0.006 0.103 -0.097 0.000 2.792 0.021
H12 #28 H7 #23 2.377 0.031 0.152 -0.120 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE 981051411
New Structure Name/Conformational Index: DOSNOO
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NSO2 S2 #2 SO2N C3 #3 CR4R H31 #4 HC
H32 #5 HC C4 #6 CR4R H41 #7 HC H42 #8 HC
C5 #9 CONN O6 #10 O=CN N7 #11 NC=O H71 #12 HNCO
H72 #13 HNCO O8 #14 O2S O9 #15 O2S
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 43 S2 #2 18 C3 #3 20 H31 #4 5
H32 #5 5 C4 #6 20 H41 #7 5 H42 #8 5
C5 #9 3 O6 #10 7 N7 #11 10 H71 #12 28
H72 #13 28 O8 #14 32 O9 #15 32
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H31 #4 0.000
H32 #5 0.000 C4 #6 0.000 H41 #7 0.000 H42 #8 0.000
C5 #9 0.000 O6 #10 0.000 N7 #11 0.000 H71 #12 0.000
H72 #13 0.000 O8 #14 0.000 O9 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.681 S2 #2 1.339 C3 #3 0.099 H31 #4 0.000
H32 #5 0.000 C4 #6 0.307 H41 #7 0.000 H42 #8 0.000
C5 #9 0.866 O6 #10 -0.570 N7 #11 -0.800 H71 #12 0.370
H72 #13 0.370 O8 #14 -0.650 O9 #15 -0.650
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -156.15560
Bond Stretching 0.89259
Angle Bending 4.54692
Out-of-Plane Bending -1.18619
Stretch-Bend -0.36868
Bond Torsion
Rotatable Bonds 7.81341
Ring Bonds 4.97132
Total Torsion 12.78473
Nonbonded
vdW Repulsion 12.74022
vdW Attraction -9.06217
Net vdW 3.67805
Electrostatic -176.50303
RMS gradient = 4.36E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 S2 #2 43 18 0 1.673 1.710 -0.037 0.341 3.301
N1 #1 C4 #6 43 20 0 1.486 1.487 -0.001 0.000 3.737
N1 #1 C5 #9 43 3 0 1.391 1.420 -0.029 0.323 4.928
S2 #2 C3 #3 18 20 0 1.777 1.780 -0.003 0.002 3.172
S2 #2 O8 #14 18 32 0 1.443 1.450 -0.007 0.038 10.748
S2 #2 O9 #15 18 32 0 1.443 1.450 -0.007 0.041 10.748
C3 #3 H31 #4 20 5 0 1.092 1.093 -0.001 0.000 4.852
C3 #3 H32 #5 20 5 0 1.094 1.093 0.001 0.000 4.852
C3 #3 C4 #6 20 20 0 1.540 1.526 0.014 0.052 3.663
C4 #6 H41 #7 20 5 0 1.097 1.093 0.004 0.005 4.852
C4 #6 H42 #8 20 5 0 1.094 1.093 0.001 0.000 4.852
C5 #9 O6 #10 3 7 0 1.220 1.222 -0.002 0.004 12.950
C5 #9 N7 #11 3 10 0 1.358 1.369 -0.011 0.054 5.829
N7 #11 H71 #12 10 28 0 1.008 1.015 -0.007 0.027 6.663
N7 #11 H72 #13 10 28 0 1.011 1.015 -0.004 0.006 6.663
TOTAL BOND STRAIN ENERGY = 0.8926
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 N1 #1 C4 18 43 20 4 93.046 92.867 0.179 0.001 1.451
S2 N1 #1 C5 18 43 3 0 123.624 121.488 2.136 0.100 1.011
C4 N1 #1 C5 20 43 3 0 120.659 113.913 6.746 1.001 1.053
N1 S2 #2 C3 43 18 20 4 78.081 80.297 -2.216 0.200 1.831
N1 S2 #2 O8 43 18 32 0 112.076 108.548 3.528 0.417 1.569
N1 S2 #2 O9 43 18 32 0 110.820 108.548 2.272 0.175 1.569
C3 S2 #2 O8 20 18 32 0 110.072 109.292 0.780 0.018 1.383
C3 S2 #2 O9 20 18 32 0 111.012 109.292 1.720 0.089 1.383
O8 S2 #2 O9 32 18 32 0 125.045 120.924 4.121 0.567 1.569
S2 C3 #3 H31 18 20 5 0 114.098 111.570 2.528 0.083 0.605
S2 C3 #3 H32 18 20 5 0 112.532 111.570 0.962 0.012 0.605
S2 C3 #3 C4 18 20 20 4 87.329 90.185 -2.856 0.247 1.355
H31 C3 #3 H32 5 20 5 0 110.396 109.107 1.289 0.016 0.439
H31 C3 #3 C4 5 20 20 0 115.665 113.940 1.725 0.036 0.564
H32 C3 #3 C4 5 20 20 0 115.166 113.940 1.226 0.018 0.564
N1 C4 #6 C3 43 20 20 4 91.847 92.879 -1.032 0.030 1.290
N1 C4 #6 H41 43 20 5 0 113.040 111.686 1.354 0.026 0.655
N1 C4 #6 H42 43 20 5 0 113.469 111.686 1.783 0.045 0.655
C3 C4 #6 H41 20 20 5 0 114.098 113.940 0.158 0.000 0.564
C3 C4 #6 H42 20 20 5 0 114.628 113.940 0.688 0.006 0.564
H41 C4 #6 H42 5 20 5 0 109.037 109.107 -0.070 0.000 0.439
N1 C5 #9 O6 43 3 7 0 124.731 124.549 0.182 0.001 1.163
N1 C5 #9 N7 43 3 10 0 114.255 115.929 -1.674 0.071 1.144
O6 C5 #9 N7 7 3 10 0 120.911 127.152 -6.241 0.808 0.907
C5 N7 #11 H71 3 10 28 0 117.931 120.277 -2.346 0.071 0.575
C5 N7 #11 H72 3 10 28 0 114.260 120.277 -6.017 0.476 0.575
H71 N7 #11 H72 28 10 28 0 117.461 115.630 1.831 0.032 0.435
TOTAL ANGLE STRAIN ENERGY = 4.5469
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 N1 #1 C4 18 43 20 4 93.046 0.179 -0.037 -0.008 0.500
C4 N1 #1 S2 20 43 18 4 93.046 0.179 -0.001 0.000 0.300
S2 N1 #1 C5 18 43 3 0 123.624 2.136 -0.037 -0.098 0.500
C5 N1 #1 S2 3 43 18 0 123.624 2.136 -0.029 -0.047 0.300
C4 N1 #1 C5 20 43 3 0 120.659 6.746 -0.001 -0.003 0.300
C5 N1 #1 C4 3 43 20 0 120.659 6.746 -0.029 -0.149 0.300
N1 S2 #2 C3 43 18 20 4 78.081 -2.216 -0.037 0.061 0.300
C3 S2 #2 N1 20 18 43 4 78.081 -2.216 -0.003 0.005 0.300
N1 S2 #2 O8 43 18 32 0 112.076 3.528 -0.037 -0.091 0.281
O8 S2 #2 N1 32 18 43 0 112.076 3.528 -0.007 -0.024 0.384
N1 S2 #2 O9 43 18 32 0 110.820 2.272 -0.037 -0.059 0.281
O9 S2 #2 N1 32 18 43 0 110.820 2.272 -0.007 -0.016 0.384
C3 S2 #2 O8 20 18 32 0 110.072 0.780 -0.003 -0.002 0.300
O8 S2 #2 C3 32 18 20 0 110.072 0.780 -0.007 -0.004 0.300
C3 S2 #2 O9 20 18 32 0 111.012 1.720 -0.003 -0.004 0.300
O9 S2 #2 C3 32 18 20 0 111.012 1.720 -0.007 -0.009 0.300
O8 S2 #2 O9 32 18 32 0 125.045 4.121 -0.007 -0.029 0.404
O9 S2 #2 O8 32 18 32 0 125.045 4.121 -0.007 -0.030 0.404
S2 C3 #3 H31 18 20 5 0 114.098 2.528 -0.003 -0.007 0.350
H31 C3 #3 S2 5 20 18 0 114.098 2.528 -0.001 0.000 0.050
S2 C3 #3 H32 18 20 5 0 112.532 0.962 -0.003 -0.003 0.350
H32 C3 #3 S2 5 20 18 0 112.532 0.962 0.001 0.000 0.050
S2 C3 #3 C4 18 20 20 4 87.329 -2.856 -0.003 0.012 0.500
C4 C3 #3 S2 20 20 18 4 87.329 -2.856 0.014 -0.031 0.300
H31 C3 #3 H32 5 20 5 0 110.396 1.289 -0.001 -0.001 0.182
H32 C3 #3 H31 5 20 5 0 110.396 1.289 0.001 0.001 0.182
H31 C3 #3 C4 5 20 20 0 115.665 1.725 -0.001 0.000 0.101
C4 C3 #3 H31 20 20 5 0 115.665 1.725 0.014 0.005 0.079
H32 C3 #3 C4 5 20 20 0 115.166 1.226 0.001 0.000 0.101
C4 C3 #3 H32 20 20 5 0 115.166 1.226 0.014 0.003 0.079
N1 C4 #6 C3 43 20 20 4 91.847 -1.032 -0.001 0.000 0.300
C3 C4 #6 N1 20 20 43 4 91.847 -1.032 0.014 -0.011 0.300
N1 C4 #6 H41 43 20 5 0 113.040 1.354 -0.001 -0.001 0.300
H41 C4 #6 N1 5 20 43 0 113.040 1.354 0.004 0.001 0.100
N1 C4 #6 H42 43 20 5 0 113.469 1.783 -0.001 -0.001 0.300
H42 C4 #6 N1 5 20 43 0 113.469 1.783 0.001 0.000 0.100
C3 C4 #6 H41 20 20 5 0 114.098 0.158 0.014 0.000 0.079
H41 C4 #6 C3 5 20 20 0 114.098 0.158 0.004 0.000 0.101
C3 C4 #6 H42 20 20 5 0 114.628 0.688 0.014 0.002 0.079
H42 C4 #6 C3 5 20 20 0 114.628 0.688 0.001 0.000 0.101
H41 C4 #6 H42 5 20 5 0 109.037 -0.070 0.004 0.000 0.182
H42 C4 #6 H41 5 20 5 0 109.037 -0.070 0.001 0.000 0.182
N1 C5 #9 O6 43 3 7 0 124.731 0.182 -0.029 -0.004 0.300
O6 C5 #9 N1 7 3 43 0 124.731 0.182 -0.002 0.000 0.300
N1 C5 #9 N7 43 3 10 0 114.255 -1.674 -0.029 0.037 0.300
N7 C5 #9 N1 10 3 43 0 114.255 -1.674 -0.011 0.014 0.300
O6 C5 #9 N7 7 3 10 0 120.911 -6.241 -0.002 0.024 0.771
N7 C5 #9 O6 10 3 7 0 120.911 -6.241 -0.011 0.062 0.353
C5 N7 #11 H71 3 10 28 0 117.931 -2.346 -0.011 0.009 0.137
H71 N7 #11 C5 28 10 3 0 117.931 -2.346 -0.007 0.003 0.066
C5 N7 #11 H72 3 10 28 0 114.260 -6.017 -0.011 0.023 0.137
H72 N7 #11 C5 28 10 3 0 114.260 -6.017 -0.004 0.003 0.066
H71 N7 #11 H72 28 10 28 0 117.461 1.831 -0.007 -0.003 0.081
H72 N7 #11 H71 28 10 28 0 117.461 1.831 -0.004 -0.001 0.081
TOTAL STRETCH-BEND STRAIN ENERGY = -0.3687
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S2 N1 C4 C5 #9 18 43 20 3 -39.327 0.000 0.000
S2 N1 C5 C4 #6 18 43 3 20 49.465 0.000 0.000
C4 N1 C5 S2 #2 20 43 3 18 -47.366 0.000 0.000
N1 C5 O6 N7 #11 43 3 7 10 -3.347 0.028 0.113
N1 C5 N7 O6 #10 43 3 10 7 3.017 0.023 0.113
O6 C5 N7 N1 #1 7 3 10 43 -3.206 0.025 0.113
C5 N7 H71 H72 #13 3 10 28 28 32.196 -0.432 -0.019
C5 N7 H72 H71 #12 3 10 28 28 -31.088 -0.403 -0.019
H71 N7 H72 C5 #9 28 10 28 3 32.042 -0.428 -0.019
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1862
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 S2 #2 C3 #3 H31 43 18 20 5 0 -138.540 0.088 0.000 0.000 0.112
N1 S2 #2 C3 #3 H32 43 18 20 5 0 94.669 0.070 0.000 0.000 0.112
N1 S2 #2 C3 #3 C4 43 18 20 20 4 -21.532 0.080 0.000 0.000 0.112
N1 C4 #6 C3 #3 S2 43 20 20 18 4 23.862 0.000 0.000 0.000 0.000
N1 C4 #6 C3 #3 H31 43 20 20 5 0 139.398 0.153 0.000 0.000 0.200
N1 C4 #6 C3 #3 H32 43 20 20 5 0 -89.837 0.099 0.000 0.000 0.200
N1 C5 #9 N7 #11 H71 43 3 10 28 0 -22.383 0.870 0.000 6.000 0.000
N1 C5 #9 N7 #11 H72 43 3 10 28 0 -166.620 0.321 0.000 6.000 0.000
S2 N1 #1 C4 #6 C3 18 43 20 20 4 -25.445 0.184 0.000 0.000 0.297
S2 N1 #1 C4 #6 H41 18 43 20 5 0 91.790 0.162 0.000 0.000 0.297
S2 N1 #1 C4 #6 H42 18 43 20 5 0 -143.385 0.199 0.000 0.000 0.297
S2 N1 #1 C5 #9 O6 18 43 3 7 0 15.216 -0.623 -0.880 5.091 -0.129
S2 N1 #1 C5 #9 N7 18 43 3 10 0 -168.456 0.180 0.000 4.500 0.000
S2 C3 #3 C4 #6 H41 18 20 20 5 0 -92.458 0.113 0.000 0.000 0.200
S2 C3 #3 C4 #6 H42 18 20 20 5 0 140.807 0.146 0.000 0.000 0.200
C3 S2 #2 N1 #1 C4 20 18 43 20 4 22.362 0.098 0.000 0.000 0.141
C3 S2 #2 N1 #1 C5 20 18 43 3 0 152.802 0.149 0.000 0.000 0.350
C3 C4 #6 N1 #1 C5 20 20 43 3 0 -157.991 0.088 0.000 0.000 0.297
H31 C3 #3 S2 #2 O8 5 20 18 32 0 -29.160 0.058 0.000 0.000 0.112
H31 C3 #3 S2 #2 O9 5 20 18 32 0 113.518 0.109 0.000 0.000 0.112
H31 C3 #3 C4 #6 H41 5 20 20 5 0 23.078 0.287 0.000 0.000 0.424
H31 C3 #3 C4 #6 H42 5 20 20 5 0 -103.658 0.351 0.000 0.000 0.424
H32 C3 #3 S2 #2 O8 5 20 18 32 0 -155.951 0.039 0.000 0.000 0.112
H32 C3 #3 S2 #2 O9 5 20 18 32 0 -13.273 0.099 0.000 0.000 0.112
H32 C3 #3 C4 #6 H41 5 20 20 5 0 153.843 0.170 0.000 0.000 0.424
H32 C3 #3 C4 #6 H42 5 20 20 5 0 27.107 0.244 0.000 0.000 0.424
C4 N1 #1 S2 #2 O8 20 43 18 32 0 -84.670 0.127 0.000 0.000 0.350
C4 N1 #1 S2 #2 O9 20 43 18 32 0 130.530 0.324 0.000 0.000 0.350
C4 N1 #1 C5 #9 O6 20 43 3 7 0 133.147 2.395 0.000 4.500 0.000
C4 N1 #1 C5 #9 N7 20 43 3 10 0 -50.525 2.681 0.000 4.500 0.000
C4 C3 #3 S2 #2 O8 20 20 18 32 0 87.847 0.050 0.000 0.000 0.112
C4 C3 #3 S2 #2 O9 20 20 18 32 0 -129.475 0.105 0.000 0.000 0.112
H41 C4 #6 N1 #1 C5 5 20 43 3 0 -40.756 0.069 0.000 0.000 0.297
H42 C4 #6 N1 #1 C5 5 20 43 3 0 84.069 0.103 0.000 0.000 0.297
C5 N1 #1 S2 #2 O8 3 43 18 32 0 45.770 0.685 0.653 0.254 0.000
C5 N1 #1 S2 #2 O9 3 43 18 32 0 -99.030 0.523 0.653 0.254 0.000
O6 C5 #9 N7 #11 H71 7 3 10 28 0 154.099 0.843 1.435 4.975 -0.454
O6 C5 #9 N7 #11 H72 7 3 10 28 0 9.863 1.146 1.435 4.975 -0.454
TOTAL TORSION STRAIN ENERGY = 12.7847
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-165.012 3.678 12.740 -9.062 -176.503 7.813
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H31 #4 N1 #1 3.106 0.017 0.162 -0.145 0.000 3.563 0.030
H32 #5 N1 #1 2.719 0.365 0.708 -0.342 0.000 3.563 0.030
H41 #7 S2 #2 2.817 0.553 1.128 -0.574 0.000 3.643 0.054
H41 #7 H31 #4 2.493 0.048 0.182 -0.135 0.000 2.970 0.022
H41 #7 H32 #5 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022
H42 #8 S2 #2 3.245 -0.002 0.228 -0.230 0.000 3.643 0.054
H42 #8 H31 #4 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022
H42 #8 H32 #5 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
C5 #9 C3 #3 3.501 0.010 0.313 -0.303 6.015 3.961 0.068
C5 #9 H41 #7 2.740 0.397 0.737 -0.341 0.000 3.633 0.027
C5 #9 H42 #8 3.019 0.078 0.261 -0.183 0.000 3.633 0.027
O6 #10 S2 #2 3.054 0.664 1.711 -1.048 -61.242 3.784 0.130
O6 #10 C3 #3 4.295 -0.043 0.011 -0.054 -4.313 3.747 0.067
O6 #10 C4 #6 3.533 -0.056 0.140 -0.195 -12.164 3.747 0.067
N7 #11 S2 #2 3.889 -0.138 0.166 -0.304 -67.736 3.945 0.138
N7 #11 C3 #3 4.250 -0.057 0.024 -0.081 -6.116 3.914 0.070
N7 #11 C4 #6 2.912 1.208 2.156 -0.948 -20.651 3.914 0.070
N7 #11 H41 #7 3.052 0.036 0.199 -0.163 0.000 3.563 0.030
N7 #11 H42 #8 2.985 0.069 0.257 -0.188 0.000 3.563 0.030
H71 #12 N1 #1 2.465 -0.015 0.034 -0.049 -24.960 2.602 0.017
H71 #12 C4 #6 2.794 0.047 0.233 -0.186 13.265 3.276 0.033
H71 #12 H42 #8 2.506 -0.004 0.081 -0.086 0.000 2.792 0.021
H72 #13 O6 #10 2.409 -0.019 0.023 -0.042 -21.358 2.443 0.019
O8 #14 H31 #4 2.803 0.093 0.321 -0.227 0.000 3.368 0.034
O8 #14 H32 #5 3.550 -0.031 0.017 -0.049 0.000 3.368 0.034
O8 #14 C4 #6 2.981 0.553 1.213 -0.660 -16.395 3.795 0.069
O8 #14 H41 #7 2.969 0.008 0.164 -0.157 0.000 3.368 0.034
O8 #14 C5 #9 3.144 0.241 0.727 -0.486 -43.908 3.823 0.068
O8 #14 O6 #10 3.141 0.015 0.357 -0.342 38.554 3.559 0.076
O8 #14 N7 #11 4.363 -0.044 0.011 -0.055 39.129 3.767 0.072
O9 #15 H31 #4 3.375 -0.034 0.034 -0.068 0.000 3.368 0.034
O9 #15 H32 #5 2.747 0.143 0.402 -0.259 0.000 3.368 0.034
O9 #15 C4 #6 3.429 -0.023 0.245 -0.268 -14.287 3.795 0.069
O9 #15 C5 #9 3.520 -0.042 0.192 -0.234 -39.283 3.823 0.068
O9 #15 O6 #10 3.707 -0.071 0.045 -0.116 32.746 3.559 0.076
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) 981051411
New Structure Name/Conformational Index: DOTNIJ
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=C N1 #2 NC=S C1 #3 C=SN C2 #4 CB
C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC
H3 #9 HC H4 #10 HC H5 #11 HC C1C #12 C=SN
C3C #13 CB C4C #14 CB S1C #15 S=C H1C #16 HC
H3C #17 HC H4C #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 16 N1 #2 10 C1 #3 3 C2 #4 37
C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5
H3 #9 5 H4 #10 5 H5 #11 5 C1C #12 3
C3C #13 37 C4C #14 37 S1C #15 16 H1C #16 5
H3C #17 5 H4C #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000
H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 C1C #12 0.000
C3C #13 0.000 C4C #14 0.000 S1C #15 0.000 H1C #16 0.000
H3C #17 0.000 H4C #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.380 N1 #2 -0.237 C1 #3 0.380 C2 #4 0.117
C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 H1 #8 0.060
H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 C1C #12 0.380
C3C #13 -0.150 C4C #14 -0.150 S1C #15 -0.380 H1C #16 0.060
H3C #17 0.150 H4C #18 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 40.54215
Bond Stretching 2.78759
Angle Bending 3.89438
Out-of-Plane Bending 0.07015
Stretch-Bend 0.93376
Bond Torsion
Rotatable Bonds 16.06454
Ring Bonds 0.03425
Total Torsion 16.09879
Nonbonded
vdW Repulsion 52.47859
vdW Attraction -25.02047
Net vdW 27.45812
Electrostatic -10.70063
RMS gradient = 2.26E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #3 16 3 0 1.675 1.665 0.010 0.035 4.735
N1 #2 C1 #3 10 3 0 1.401 1.369 0.032 0.404 5.829
N1 #2 C2 #4 10 37 0 1.435 1.395 0.040 0.575 5.482
N1 #2 C1C #12 10 3 0 1.401 1.369 0.032 0.407 5.829
C1 #3 H1 #8 3 5 0 1.104 1.101 0.003 0.003 4.650
C2 #4 C3 #5 37 37 0 1.402 1.374 0.028 0.308 5.573
C2 #4 C3C #13 37 37 0 1.403 1.374 0.029 0.309 5.573
C3 #5 C4 #6 37 37 0 1.397 1.374 0.023 0.208 5.573
C3 #5 H3 #9 37 5 0 1.087 1.084 0.003 0.004 5.306
C4 #6 C5 #7 37 37 0 1.393 1.374 0.019 0.136 5.573
C4 #6 H4 #10 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #7 H5 #11 37 5 0 1.087 1.084 0.003 0.004 5.306
C5 #7 C4C #14 37 37 0 1.393 1.374 0.019 0.137 5.573
C1C #12 S1C #15 3 16 0 1.675 1.665 0.010 0.035 4.735
C1C #12 H1C #16 3 5 0 1.104 1.101 0.003 0.003 4.650
C3C #13 C4C #14 37 37 0 1.397 1.374 0.023 0.208 5.573
C3C #13 H3C #17 37 5 0 1.087 1.084 0.003 0.004 5.306
C4C #14 H4C #18 37 5 0 1.087 1.084 0.003 0.004 5.306
TOTAL BOND STRAIN ENERGY = 2.7876
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 N1 #2 C2 3 10 37 0 121.175 118.596 2.579 0.147 1.023
C1 N1 #2 C1C 3 10 3 0 117.649 120.274 -2.625 0.109 0.709
C2 N1 #2 C1C 37 10 3 0 121.176 118.596 2.580 0.147 1.023
S1 C1 #3 N1 16 3 10 0 130.161 123.150 7.011 1.030 1.005
S1 C1 #3 H1 16 3 5 0 118.156 124.405 -6.249 0.466 0.522
N1 C1 #3 H1 10 3 5 0 111.643 111.761 -0.118 0.000 0.874
N1 C2 #4 C3 10 37 37 0 120.648 117.918 2.730 0.164 1.025
N1 C2 #4 C3C 10 37 37 0 120.647 117.918 2.729 0.164 1.025
C3 C2 #4 C3C 37 37 37 0 118.705 119.977 -1.272 0.024 0.669
C2 C3 #5 C4 37 37 37 0 120.605 119.977 0.628 0.006 0.669
C2 C3 #5 H3 37 37 5 0 120.885 120.571 0.314 0.001 0.563
C4 C3 #5 H3 37 37 5 0 118.494 120.571 -2.077 0.054 0.563
C3 C4 #6 C5 37 37 37 0 120.094 119.977 0.117 0.000 0.669
C3 C4 #6 H4 37 37 5 0 119.911 120.571 -0.660 0.005 0.563
C5 C4 #6 H4 37 37 5 0 119.995 120.571 -0.576 0.004 0.563
C4 C5 #7 H5 37 37 5 0 120.049 120.571 -0.522 0.003 0.563
C4 C5 #7 C4C 37 37 37 0 119.900 119.977 -0.077 0.000 0.669
H5 C5 #7 C4C 5 37 37 0 120.051 120.571 -0.520 0.003 0.563
N1 C1C #12 S1C 10 3 16 0 130.157 123.150 7.007 1.029 1.005
N1 C1C #12 H1C 10 3 5 0 111.644 111.761 -0.117 0.000 0.874
S1C C1C #12 H1C 16 3 5 0 118.160 124.405 -6.245 0.466 0.522
C2 C3C #13 C4C 37 37 37 0 120.604 119.977 0.627 0.006 0.669
C2 C3C #13 H3C 37 37 5 0 120.886 120.571 0.315 0.001 0.563
C4C C3C #13 H3C 37 37 5 0 118.493 120.571 -2.078 0.054 0.563
C5 C4C #14 C3C 37 37 37 0 120.092 119.977 0.115 0.000 0.669
C5 C4C #14 H4C 37 37 5 0 119.997 120.571 -0.574 0.004 0.563
C3C C4C #14 H4C 37 37 5 0 119.911 120.571 -0.660 0.005 0.563
TOTAL ANGLE STRAIN ENERGY = 3.8944
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 N1 #2 C2 3 10 37 0 121.175 2.579 0.032 0.062 0.300
C2 N1 #2 C1 37 10 3 0 121.175 2.579 0.040 0.077 0.300
C1 N1 #2 C1C 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219
C1C N1 #2 C1 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219
C2 N1 #2 C1C 37 10 3 0 121.176 2.580 0.040 0.077 0.300
C1C N1 #2 C2 3 10 37 0 121.176 2.580 0.032 0.063 0.300
S1 C1 #3 N1 16 3 10 0 130.161 7.011 0.010 0.091 0.500
N1 C1 #3 S1 10 3 16 0 130.161 7.011 0.032 0.169 0.300
S1 C1 #3 H1 16 3 5 0 118.156 -6.249 0.010 -0.057 0.350
H1 C1 #3 S1 5 3 16 0 118.156 -6.249 0.003 -0.002 0.050
N1 C1 #3 H1 10 3 5 0 111.643 -0.118 0.032 -0.006 0.619
H1 C1 #3 N1 5 3 10 0 111.643 -0.118 0.003 0.000 0.169
N1 C2 #4 C3 10 37 37 0 120.648 2.730 0.040 0.082 0.300
C3 C2 #4 N1 37 37 10 0 120.648 2.730 0.028 0.059 0.300
N1 C2 #4 C3C 10 37 37 0 120.647 2.729 0.040 0.082 0.300
C3C C2 #4 N1 37 37 10 0 120.647 2.729 0.029 0.059 0.300
C3 C2 #4 C3C 37 37 37 0 118.705 -1.272 0.028 0.037 -0.411
C3C C2 #4 C3 37 37 37 0 118.705 -1.272 0.029 0.038 -0.411
C2 C3 #5 C4 37 37 37 0 120.605 0.628 0.028 -0.018 -0.411
C4 C3 #5 C2 37 37 37 0 120.605 0.628 0.023 -0.015 -0.411
C2 C3 #5 H3 37 37 5 0 120.885 0.314 0.028 0.006 0.250
H3 C3 #5 C2 5 37 37 0 120.885 0.314 0.003 0.001 0.279
C4 C3 #5 H3 37 37 5 0 118.494 -2.077 0.023 -0.030 0.250
H3 C3 #5 C4 5 37 37 0 118.494 -2.077 0.003 -0.004 0.279
C3 C4 #6 C5 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411
C5 C4 #6 C3 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411
C3 C4 #6 H4 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250
H4 C4 #6 C3 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279
C5 C4 #6 H4 37 37 5 0 119.995 -0.576 0.019 -0.007 0.250
H4 C4 #6 C5 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279
C4 C5 #7 H5 37 37 5 0 120.049 -0.522 0.019 -0.006 0.250
H5 C5 #7 C4 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279
C4 C5 #7 C4C 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411
C4C C5 #7 C4 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411
H5 C5 #7 C4C 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279
C4C C5 #7 H5 37 37 5 0 120.051 -0.520 0.019 -0.006 0.250
N1 C1C #12 S1C 10 3 16 0 130.157 7.007 0.032 0.170 0.300
S1C C1C #12 N1 16 3 10 0 130.157 7.007 0.010 0.090 0.500
N1 C1C #12 H1C 10 3 5 0 111.644 -0.117 0.032 -0.006 0.619
H1C C1C #12 N1 5 3 10 0 111.644 -0.117 0.003 0.000 0.169
S1C C1C #12 H1C 16 3 5 0 118.160 -6.245 0.010 -0.056 0.350
H1C C1C #12 S1C 5 3 16 0 118.160 -6.245 0.003 -0.002 0.050
C2 C3C #13 C4C 37 37 37 0 120.604 0.627 0.029 -0.019 -0.411
C4C C3C #13 C2 37 37 37 0 120.604 0.627 0.023 -0.015 -0.411
C2 C3C #13 H3C 37 37 5 0 120.886 0.315 0.029 0.006 0.250
H3C C3C #13 C2 5 37 37 0 120.886 0.315 0.003 0.001 0.279
C4C C3C #13 H3C 37 37 5 0 118.493 -2.078 0.023 -0.030 0.250
H3C C3C #13 C4C 5 37 37 0 118.493 -2.078 0.003 -0.005 0.279
C5 C4C #14 C3C 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411
C3C C4C #14 C5 37 37 37 0 120.092 0.115 0.023 -0.003 -0.411
C5 C4C #14 H4C 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250
H4C C4C #14 C5 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279
C3C C4C #14 H4C 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250
H4C C4C #14 C3C 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9338
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 N1 C2 C1C #12 3 10 37 3 0.000 0.000 -0.020
C1 N1 C1C C2 #4 3 10 3 37 0.000 0.000 -0.020
C2 N1 C1C C1 #3 37 10 3 3 0.000 0.000 -0.020
S1 C1 N1 H1 #8 16 3 10 5 2.198 0.014 0.130
S1 C1 H1 N1 #2 16 3 5 10 -1.905 0.010 0.130
N1 C1 H1 S1 #1 10 3 5 16 1.807 0.009 0.130
N1 C2 C3 C3C #13 10 37 37 37 0.000 0.000 0.035
N1 C2 C3C C3 #5 10 37 37 37 0.000 0.000 0.035
C3 C2 C3C N1 #2 37 37 37 10 0.000 0.000 0.035
C2 C3 C4 H3 #9 37 37 37 5 1.283 0.001 0.015
C2 C3 H3 C4 #6 37 37 5 37 -1.287 0.001 0.015
C4 C3 H3 C2 #4 37 37 5 37 1.257 0.001 0.015
C3 C4 C5 H4 #10 37 37 37 5 0.153 0.000 0.015
C3 C4 H4 C5 #7 37 37 5 37 -0.152 0.000 0.015
C5 C4 H4 C3 #5 37 37 5 37 0.152 0.000 0.015
C4 C5 H5 C4C #14 37 37 5 37 0.000 0.000 0.015
C4 C5 C4C H5 #11 37 37 37 5 0.000 0.000 0.015
H5 C5 C4C C4 #6 5 37 37 37 0.000 0.000 0.015
N1 C1C S1C H1C #16 10 3 16 5 -2.200 0.014 0.130
N1 C1C H1C S1C #15 10 3 5 16 1.809 0.009 0.130
S1C C1C H1C N1 #2 16 3 5 10 -1.907 0.010 0.130
C2 C3C C4C H3C #17 37 37 37 5 1.281 0.001 0.015
C2 C3C H3C C4C #14 37 37 5 37 -1.284 0.001 0.015
C4C C3C H3C C2 #4 37 37 5 37 1.254 0.001 0.015
C5 C4C C3C H4C #18 37 37 37 5 -0.158 0.000 0.015
C5 C4C H4C C3C #13 37 37 5 37 0.158 0.000 0.015
C3C C4C H4C C5 #7 37 37 5 37 -0.158 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0701
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #3 N1 #2 C2 16 3 10 37 0 11.314 0.231 0.000 6.000 0.000
S1 C1 #3 N1 #2 C1C 16 3 10 3 0 -168.681 0.231 0.000 6.000 0.000
N1 C2 #4 C3 #5 C4 10 37 37 37 0 179.979 0.000 0.000 7.000 0.000
N1 C2 #4 C3 #5 H3 10 37 37 5 0 1.474 0.005 0.000 7.000 0.000
N1 C2 #4 C3C #13 C4C 10 37 37 37 0 179.982 0.000 0.000 7.000 0.000
N1 C2 #4 C3C #13 H3C 10 37 37 5 0 1.475 0.005 0.000 7.000 0.000
C1 N1 #2 C2 #4 C3 3 10 37 37 0 53.954 3.922 0.000 6.000 0.000
C1 N1 #2 C2 #4 C3C 3 10 37 37 0 -126.050 3.922 0.000 6.000 0.000
C1 N1 #2 C1C #12 S1C 3 10 3 16 0 -168.684 0.231 0.000 6.000 0.000
C1 N1 #2 C1C #12 H1C 3 10 3 5 0 8.949 -0.419 -0.751 5.348 0.209
C2 N1 #2 C1 #3 H1 37 10 3 5 0 -171.050 0.145 0.000 6.000 0.000
C2 N1 #2 C1C #12 S1C 37 10 3 16 0 11.320 0.231 0.000 6.000 0.000
C2 N1 #2 C1C #12 H1C 37 10 3 5 0 -171.047 0.145 0.000 6.000 0.000
C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000
C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000
C2 C3C #13 C4C #14 C5 37 37 37 37 0 0.038 0.000 0.000 7.000 0.000
C2 C3C #13 C4C #14 H4C 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000
C3 C2 #4 N1 #2 C1C 37 37 10 3 0 -126.051 3.922 0.000 6.000 0.000
C3 C2 #4 C3C #13 C4C 37 37 37 37 0 -0.021 0.000 0.000 7.000 0.000
C3 C2 #4 C3C #13 H3C 37 37 37 5 0 -178.529 0.005 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 C4C 37 37 37 37 0 -0.022 0.000 0.000 7.000 0.000
C4 C3 #5 C2 #4 C3C 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000
C4 C5 #7 C4C #14 C3C 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000
C4 C5 #7 C4C #14 H4C 37 37 37 5 0 179.802 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.579 0.004 0.000 7.000 0.000
C5 C4C #14 C3C #13 H3C 37 37 37 5 0 178.581 0.004 0.000 7.000 0.000
H1 C1 #3 N1 #2 C1C 5 3 10 3 0 8.954 -0.419 -0.751 5.348 0.209
H3 C3 #5 C2 #4 C3C 5 37 37 37 0 -178.522 0.005 0.000 7.000 0.000
H3 C3 #5 C4 #6 H4 5 37 37 5 0 -1.245 0.003 0.000 7.000 0.000
H4 C4 #6 C5 #7 H5 5 37 37 5 0 -0.195 0.000 0.000 7.000 0.000
H4 C4 #6 C5 #7 C4C 5 37 37 37 0 179.801 0.000 0.000 7.000 0.000
H5 C5 #7 C4C #14 C3C 5 37 37 37 0 179.980 0.000 0.000 7.000 0.000
H5 C5 #7 C4C #14 H4C 5 37 37 5 0 -0.203 0.000 0.000 7.000 0.000
C1C N1 #2 C2 #4 C3C 3 10 37 37 0 53.946 3.922 0.000 6.000 0.000
H3C C3C #13 C4C #14 H4C 5 37 37 5 0 -1.237 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 16.0988
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
32.822 27.458 52.479 -25.020 -10.701 16.065
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 S1 #1 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128
C3 #5 S1 #1 3.366 1.825 3.404 -1.579 5.541 4.459 0.128
C3 #5 C1 #3 3.075 1.026 1.881 -0.856 -4.543 4.095 0.067
C4 #6 S1 #1 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128
C4 #6 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068
C4 #6 C1 #3 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067
C5 #7 S1 #1 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128
C5 #7 N1 #2 4.244 -0.063 0.038 -0.101 2.749 4.055 0.068
C5 #7 C2 #4 2.810 3.760 5.550 -1.790 -1.528 4.193 0.068
H1 #8 C2 #4 3.399 -0.004 0.096 -0.100 0.507 3.793 0.025
H1 #8 C3 #5 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025
H3 #9 S1 #1 3.124 0.580 1.065 -0.485 -5.964 4.159 0.038
H3 #9 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030
H3 #9 C1 #3 2.943 0.130 0.346 -0.215 6.323 3.633 0.027
H3 #9 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H4 #10 C2 #4 3.415 -0.006 0.091 -0.097 1.262 3.793 0.025
H4 #10 H3 #9 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
H5 #11 C2 #4 3.897 -0.024 0.017 -0.041 1.477 3.793 0.025
H5 #11 C3 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #11 H4 #10 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
C1C #12 S1 #1 4.013 -0.063 0.366 -0.429 -8.851 4.387 0.120
C1C #12 C3 #5 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067
C1C #12 H1 #8 2.474 1.295 1.949 -0.654 2.250 3.633 0.027
C1C #12 H3 #9 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027
C3C #13 S1 #1 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128
C3C #13 C1 #3 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067
C3C #13 C4 #6 2.788 4.059 5.941 -1.882 1.975 4.193 0.068
C3C #13 H3 #9 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
C3C #13 H4 #10 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
C3C #13 H5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
C3C #13 C1C #12 3.075 1.025 1.881 -0.855 -4.543 4.095 0.067
C4C #14 S1 #1 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128
C4C #14 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068
C4C #14 C3 #5 2.788 4.058 5.940 -1.882 1.975 4.193 0.068
C4C #14 H3 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
C4C #14 H4 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
C4C #14 C1C #12 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067
S1C #15 S1 #1 5.569 -0.141 0.026 -0.167 8.534 4.666 0.268
S1C #15 C1 #3 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120
S1C #15 C2 #4 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128
S1C #15 C3 #5 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128
S1C #15 C4 #6 5.174 -0.078 0.018 -0.096 3.624 4.459 0.128
S1C #15 C5 #7 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128
S1C #15 H1 #8 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038
S1C #15 C3C #13 3.366 1.825 3.404 -1.579 5.541 4.459 0.128
S1C #15 C4C #14 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128
H1C #16 S1 #1 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038
H1C #16 C1 #3 2.474 1.295 1.949 -0.654 2.250 3.633 0.027
H1C #16 C2 #4 3.400 -0.004 0.096 -0.100 0.507 3.793 0.025
H1C #16 H1 #8 2.070 0.801 1.245 -0.444 0.564 2.970 0.022
H1C #16 C3C #13 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025
H3C #17 N1 #2 2.709 0.386 0.736 -0.351 -3.209 3.563 0.030
H3C #17 C1 #3 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027
H3C #17 C3 #5 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025
H3C #17 C4 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025
H3C #17 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H3C #17 C1C #12 2.943 0.130 0.346 -0.215 6.323 3.633 0.027
H3C #17 S1C #15 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038
H4C #18 C2 #4 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025
H4C #18 C3 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H4C #18 C4 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H4C #18 H5 #11 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H4C #18 H3C #17 2.458 0.066 0.214 -0.147 2.234 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE 981051411
New Structure Name/Conformational Index: DOTVEN
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 2
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N N2 #2 NSO2 C3 #3 C=ON C4 #4 CR
C5 #5 C=N N6 #6 N=C O11 #7 O2S O12 #8 O2S
O7 #9 O=CN N8 #10 NC=N H1 #11 HNCN H3 #12 HC
H4 #13 HNSO H5 #14 HNCN H2 #15 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 N2 #2 43 C3 #3 3 C4 #4 1
C5 #5 3 N6 #6 9 O11 #7 32 O12 #8 32
O7 #9 7 N8 #10 40 H1 #11 28 H3 #12 5
H4 #13 28 H5 #14 28 H2 #15 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 N6 #6 0.000 O11 #7 0.000 O12 #8 0.000
O7 #9 0.000 N8 #10 0.000 H1 #11 0.000 H3 #12 0.000
H4 #13 0.000 H5 #14 0.000 H2 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.626 N2 #2 -0.794 C3 #3 0.745 C4 #4 0.122
C5 #5 0.439 N6 #6 -0.638 O11 #7 -0.650 O12 #8 -0.650
O7 #9 -0.570 N8 #10 -0.850 H1 #11 0.400 H3 #12 0.000
H4 #13 0.420 H5 #14 0.400 H2 #15 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -218.60039
Bond Stretching 1.78564
Angle Bending 5.15551
Out-of-Plane Bending -0.41657
Stretch-Bend 0.47243
Bond Torsion
Rotatable Bonds 2.87762
Ring Bonds 7.95059
Total Torsion 10.82820
Nonbonded
vdW Repulsion 16.55628
vdW Attraction -10.15263
Net vdW 6.40366
Electrostatic -242.82926
RMS gradient = 3.75E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 N2 #2 18 43 0 1.648 1.710 -0.062 1.030 3.301
S1 #1 N6 #6 18 9 0 1.615 1.626 -0.011 0.042 4.465
S1 #1 O11 #7 18 32 0 1.446 1.450 -0.004 0.014 10.748
S1 #1 O12 #8 18 32 0 1.445 1.450 -0.005 0.022 10.748
N2 #2 C3 #3 43 3 0 1.389 1.420 -0.031 0.375 4.928
N2 #2 H4 #13 43 28 0 1.013 1.028 -0.015 0.102 6.265
C3 #3 C4 #4 3 1 0 1.502 1.492 0.010 0.027 4.190
C3 #3 O7 #9 3 7 0 1.223 1.222 0.001 0.001 12.950
C4 #4 C5 #5 1 3 0 1.514 1.492 0.022 0.137 4.190
C4 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #4 H2 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #5 N6 #6 3 9 0 1.295 1.290 0.005 0.022 10.077
C5 #5 N8 #10 3 40 0 1.371 1.370 0.001 0.001 6.110
N8 #10 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576
N8 #10 H5 #14 40 28 0 1.014 1.018 -0.004 0.008 6.576
TOTAL BOND STRAIN ENERGY = 1.7856
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 S1 #1 N6 43 18 9 0 105.641 109.227 -3.586 0.382 1.323
N2 S1 #1 O11 43 18 32 0 105.746 108.548 -2.802 0.275 1.569
N2 S1 #1 O12 43 18 32 0 105.585 108.548 -2.963 0.308 1.569
N6 S1 #1 O11 9 18 32 0 108.732 109.945 -1.213 0.052 1.583
N6 S1 #1 O12 9 18 32 0 109.383 109.945 -0.562 0.011 1.583
O11 S1 #1 O12 32 18 32 0 120.683 120.924 -0.241 0.002 1.569
S1 N2 #2 C3 18 43 3 0 120.908 121.488 -0.580 0.007 1.011
S1 N2 #2 H4 18 43 28 0 117.067 116.881 0.186 0.000 0.628
C3 N2 #2 H4 3 43 28 0 120.914 117.464 3.450 0.159 0.626
N2 C3 #3 C4 43 3 1 0 116.487 113.731 2.756 0.171 1.046
N2 C3 #3 O7 43 3 7 0 120.424 124.549 -4.125 0.446 1.163
C4 C3 #3 O7 1 3 7 0 123.031 124.410 -1.379 0.039 0.938
C3 C4 #4 C5 3 1 3 0 113.521 111.746 1.775 0.066 0.974
C3 C4 #4 H3 3 1 5 0 108.444 108.385 0.059 0.000 0.650
C3 C4 #4 H2 3 1 5 0 108.575 108.385 0.190 0.001 0.650
C5 C4 #4 H3 3 1 5 0 109.484 108.385 1.099 0.017 0.650
C5 C4 #4 H2 3 1 5 0 108.397 108.385 0.012 0.000 0.650
H3 C4 #4 H2 5 1 5 0 108.298 108.836 -0.538 0.003 0.516
C4 C5 #5 N6 1 3 9 0 123.644 119.788 3.856 0.310 0.978
C4 C5 #5 N8 1 3 40 0 117.896 118.457 -0.561 0.007 0.979
N6 C5 #5 N8 9 3 40 0 118.441 128.078 -9.637 1.834 0.844
S1 N6 #6 C5 18 9 3 0 118.455 114.743 3.712 0.355 1.205
C5 N8 #10 H1 3 40 28 0 114.962 114.808 0.154 0.000 0.700
C5 N8 #10 H5 3 40 28 0 119.883 114.808 5.075 0.381 0.700
H1 N8 #10 H5 28 40 28 0 114.417 109.160 5.257 0.327 0.560
TOTAL ANGLE STRAIN ENERGY = 5.1555
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 S1 #1 N6 43 18 9 0 105.641 -3.586 -0.062 0.167 0.300
N6 S1 #1 N2 9 18 43 0 105.641 -3.586 -0.011 0.031 0.300
N2 S1 #1 O11 43 18 32 0 105.746 -2.802 -0.062 0.122 0.281
O11 S1 #1 N2 32 18 43 0 105.746 -2.802 -0.004 0.011 0.384
N2 S1 #1 O12 43 18 32 0 105.585 -2.963 -0.062 0.129 0.281
O12 S1 #1 N2 32 18 43 0 105.585 -2.963 -0.005 0.015 0.384
N6 S1 #1 O11 9 18 32 0 108.732 -1.213 -0.011 0.010 0.300
O11 S1 #1 N6 32 18 9 0 108.732 -1.213 -0.004 0.004 0.300
N6 S1 #1 O12 9 18 32 0 109.383 -0.562 -0.011 0.005 0.300
O12 S1 #1 N6 32 18 9 0 109.383 -0.562 -0.005 0.002 0.300
O11 S1 #1 O12 32 18 32 0 120.683 -0.241 -0.004 0.001 0.404
O12 S1 #1 O11 32 18 32 0 120.683 -0.241 -0.005 0.001 0.404
S1 N2 #2 C3 18 43 3 0 120.908 -0.580 -0.062 0.045 0.500
C3 N2 #2 S1 3 43 18 0 120.908 -0.580 -0.031 0.014 0.300
S1 N2 #2 H4 18 43 28 0 117.067 0.186 -0.062 -0.010 0.350
H4 N2 #2 S1 28 43 18 0 117.067 0.186 -0.015 0.000 0.050
C3 N2 #2 H4 3 43 28 0 120.914 3.450 -0.031 -0.082 0.300
H4 N2 #2 C3 28 43 3 0 120.914 3.450 -0.015 -0.013 0.100
N2 C3 #3 C4 43 3 1 0 116.487 2.756 -0.031 -0.065 0.300
C4 C3 #3 N2 1 3 43 0 116.487 2.756 0.010 0.020 0.300
N2 C3 #3 O7 43 3 7 0 120.424 -4.125 -0.031 0.098 0.300
O7 C3 #3 N2 7 3 43 0 120.424 -4.125 0.001 -0.003 0.300
C4 C3 #3 O7 1 3 7 0 123.031 -1.379 0.010 -0.005 0.154
O7 C3 #3 C4 7 3 1 0 123.031 -1.379 0.001 -0.003 0.856
C3 C4 #4 C5 3 1 3 0 113.521 1.775 0.010 0.013 0.300
C5 C4 #4 C3 3 1 3 0 113.521 1.775 0.022 0.029 0.300
C3 C4 #4 H3 3 1 5 0 108.444 0.059 0.010 0.000 0.157
H3 C4 #4 C3 5 1 3 0 108.444 0.059 0.002 0.000 0.115
C3 C4 #4 H2 3 1 5 0 108.575 0.190 0.010 0.001 0.157
H2 C4 #4 C3 5 1 3 0 108.575 0.190 0.002 0.000 0.115
C5 C4 #4 H3 3 1 5 0 109.484 1.099 0.022 0.009 0.157
H3 C4 #4 C5 5 1 3 0 109.484 1.099 0.002 0.001 0.115
C5 C4 #4 H2 3 1 5 0 108.397 0.012 0.022 0.000 0.157
H2 C4 #4 C5 5 1 3 0 108.397 0.012 0.002 0.000 0.115
H3 C4 #4 H2 5 1 5 0 108.298 -0.538 0.002 0.000 0.115
H2 C4 #4 H3 5 1 5 0 108.298 -0.538 0.002 0.000 0.115
C4 C5 #5 N6 1 3 9 0 123.644 3.856 0.022 0.063 0.300
N6 C5 #5 C4 9 3 1 0 123.644 3.856 0.005 0.016 0.300
C4 C5 #5 N8 1 3 40 0 117.896 -0.561 0.022 -0.009 0.300
N8 C5 #5 C4 40 3 1 0 117.896 -0.561 0.001 -0.001 0.300
N6 C5 #5 N8 9 3 40 0 118.441 -9.637 0.005 -0.090 0.680
N8 C5 #5 N6 40 3 9 0 118.441 -9.637 0.001 -0.009 0.260
S1 N6 #6 C5 18 9 3 0 118.455 3.712 -0.011 -0.053 0.500
C5 N6 #6 S1 3 9 18 0 118.455 3.712 0.005 0.015 0.300
C5 N8 #10 H1 3 40 28 0 114.962 0.154 0.001 0.000 0.228
H1 N8 #10 C5 28 40 3 0 114.962 0.154 -0.001 0.000 0.104
C5 N8 #10 H5 3 40 28 0 119.883 5.075 0.001 0.004 0.228
H5 N8 #10 C5 28 40 3 0 119.883 5.075 -0.004 -0.005 0.104
H1 N8 #10 H5 28 40 28 0 114.417 5.257 -0.001 -0.002 0.094
H5 N8 #10 H1 28 40 28 0 114.417 5.257 -0.004 -0.005 0.094
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4724
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N2 C3 H4 #13 18 43 3 28 10.619 0.000 0.000
S1 N2 H4 C3 #3 18 43 28 3 -10.228 0.000 0.000
C3 N2 H4 S1 #1 3 43 28 18 10.620 0.000 0.000
N2 C3 C4 O7 #9 43 3 1 7 2.321 0.015 0.129
N2 C3 O7 C4 #4 43 3 7 1 -2.409 0.016 0.129
C4 C3 O7 N2 #2 1 3 7 43 2.477 0.017 0.129
C4 C5 N6 N8 #10 1 3 9 40 1.447 0.006 0.130
C4 C5 N8 N6 #6 1 3 40 9 -1.363 0.005 0.130
N6 C5 N8 C4 #4 9 3 40 1 1.370 0.005 0.130
C5 N8 H1 H5 #14 3 40 28 28 -31.858 -0.156 -0.007
C5 N8 H5 H1 #11 3 40 28 28 33.497 -0.172 -0.007
H1 N8 H5 C5 #5 28 40 28 3 -31.703 -0.154 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4166
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N2 #2 C3 #3 C4 18 43 3 1 0 4.761 1.961 1.712 3.309 0.233
S1 N2 #2 C3 #3 O7 18 43 3 7 0 -172.548 0.077 -0.880 5.091 -0.129
S1 N6 #6 C5 #5 C4 18 9 3 1 0 0.142 0.000 0.000 16.000 0.000
S1 N6 #6 C5 #5 N8 18 9 3 40 0 178.497 0.011 0.000 16.000 0.000
N2 S1 #1 N6 #6 C5 43 18 9 3 0 34.372 0.000 0.000 0.000 0.000
N2 C3 #3 C4 #4 C5 43 3 1 3 0 32.727 0.246 0.000 0.400 0.300
N2 C3 #3 C4 #4 H3 43 3 1 5 0 154.639 0.325 0.000 1.027 0.360
N2 C3 #3 C4 #4 H2 43 3 1 5 0 -87.896 1.186 0.000 1.027 0.360
C3 N2 #2 S1 #1 N6 3 43 18 9 0 -37.373 0.109 0.000 0.000 0.350
C3 N2 #2 S1 #1 O11 3 43 18 32 0 77.804 0.638 0.653 0.254 0.000
C3 N2 #2 S1 #1 O12 3 43 18 32 0 -153.215 0.087 0.653 0.254 0.000
C3 C4 #4 C5 #5 N6 3 1 3 9 0 -37.431 0.241 0.000 0.400 0.300
C3 C4 #4 C5 #5 N8 3 1 3 40 0 144.206 0.332 0.000 0.400 0.300
C4 C3 #3 N2 #2 H4 1 3 43 28 0 172.357 0.037 -0.414 4.168 -0.875
C4 C5 #5 N8 #10 H1 1 3 40 28 0 -167.924 0.171 0.000 3.900 0.000
C4 C5 #5 N8 #10 H5 1 3 40 28 0 -25.424 0.719 0.000 3.900 0.000
C5 C4 #4 C3 #3 O7 3 1 3 7 0 -150.042 0.299 0.000 0.400 0.400
C5 N6 #6 S1 #1 O11 3 9 18 32 0 -78.738 0.000 0.000 0.000 0.000
C5 N6 #6 S1 #1 O12 3 9 18 32 0 147.592 0.000 0.000 0.000 0.000
N6 S1 #1 N2 #2 H4 9 18 43 28 0 154.570 0.134 0.000 0.000 0.350
N6 C5 #5 C4 #4 H3 9 3 1 5 0 -158.763 0.136 0.000 0.400 0.300
N6 C5 #5 C4 #4 H2 9 3 1 5 0 83.292 0.493 0.000 0.400 0.300
N6 C5 #5 N8 #10 H1 9 3 40 28 0 13.625 1.351 1.496 4.369 -0.417
N6 C5 #5 N8 #10 H5 9 3 40 28 0 156.126 0.637 1.496 4.369 -0.417
O11 S1 #1 N2 #2 H4 32 18 43 28 0 -90.252 0.605 0.528 0.342 0.000
O12 S1 #1 N2 #2 H4 32 18 43 28 0 38.728 0.604 0.528 0.342 0.000
O7 C3 #3 N2 #2 H4 7 3 43 28 0 -4.952 0.028 0.536 5.276 -0.556
O7 C3 #3 C4 #4 H3 7 3 1 5 0 -28.129 0.476 0.659 -1.407 0.308
O7 C3 #3 C4 #4 H2 7 3 1 5 0 89.336 -0.925 0.659 -1.407 0.308
N8 C5 #5 C4 #4 H3 40 3 1 5 0 22.874 0.265 0.000 0.400 0.300
N8 C5 #5 C4 #4 H2 40 3 1 5 0 -95.071 0.586 0.000 0.400 0.300
TOTAL TORSION STRAIN ENERGY = 10.8282
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-233.548 6.404 16.556 -10.153 -242.829 2.878
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 S1 #1 2.908 2.810 4.821 -2.011 16.703 3.968 0.135
C5 #5 N2 #2 2.827 1.856 3.043 -1.186 -30.181 3.938 0.070
N6 #6 C3 #3 2.952 0.925 1.752 -0.827 -39.449 3.892 0.069
O11 #7 C3 #3 3.200 0.162 0.596 -0.434 -37.128 3.823 0.068
O11 #7 C4 #4 3.260 0.075 0.446 -0.371 -7.956 3.795 0.069
O11 #7 C5 #5 3.136 0.254 0.749 -0.495 -22.308 3.823 0.068
O12 #8 C3 #3 3.725 -0.067 0.095 -0.162 -31.961 3.823 0.068
O12 #8 C4 #4 4.208 -0.052 0.018 -0.070 -6.184 3.795 0.069
O12 #8 C5 #5 3.623 -0.059 0.134 -0.194 -19.348 3.823 0.068
O7 #9 S1 #1 3.771 -0.130 0.136 -0.267 -60.418 3.784 0.130
O7 #9 C5 #5 3.624 -0.061 0.111 -0.172 -16.964 3.776 0.066
O7 #9 N6 #6 4.155 -0.048 0.013 -0.062 28.716 3.655 0.072
N8 #10 S1 #1 3.779 -0.128 0.239 -0.367 -89.902 3.945 0.138
N8 #10 N2 #2 4.156 -0.063 0.031 -0.094 53.307 3.890 0.072
N8 #10 C3 #3 3.696 -0.056 0.155 -0.211 -42.118 3.938 0.070
N8 #10 O11 #7 4.361 -0.044 0.011 -0.055 41.590 3.767 0.072
H1 #11 C4 #4 3.368 -0.032 0.023 -0.055 3.556 3.276 0.033
H1 #11 N6 #6 2.439 -0.016 0.033 -0.049 -25.532 2.561 0.018
H3 #12 S1 #1 3.944 -0.045 0.019 -0.064 0.000 3.643 0.054
H3 #12 N2 #2 3.323 -0.022 0.071 -0.094 0.000 3.563 0.030
H3 #12 N6 #6 3.324 -0.028 0.058 -0.086 0.000 3.489 0.031
H3 #12 O7 #9 2.564 0.313 0.670 -0.357 0.000 3.280 0.036
H3 #12 N8 #10 2.566 0.765 1.262 -0.496 0.000 3.563 0.030
H4 #13 C4 #4 3.395 -0.031 0.021 -0.052 3.704 3.276 0.033
H4 #13 O7 #9 2.537 -0.018 0.012 -0.030 -23.052 2.443 0.019
H5 #14 C4 #4 2.668 0.142 0.392 -0.251 4.471 3.276 0.033
H5 #14 H3 #12 2.321 0.059 0.199 -0.140 0.000 2.792 0.021
H2 #15 S1 #1 3.174 0.031 0.297 -0.266 0.000 3.643 0.054
H2 #15 N2 #2 2.937 0.100 0.308 -0.208 0.000 3.563 0.030
H2 #15 N6 #6 2.937 0.064 0.255 -0.191 0.000 3.489 0.031
H2 #15 O11 #7 3.015 -0.005 0.136 -0.142 0.000 3.368 0.034
H2 #15 O7 #9 2.905 0.004 0.163 -0.159 0.000 3.280 0.036
H2 #15 N8 #10 3.005 0.058 0.238 -0.180 0.000 3.563 0.030
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL 981051411
New Structure Name/Conformational Index: DOTWOY
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 3-MEMBERED RING
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL C1 #3 CR3R C2 #4 CR3R
C3 #5 CR3R C4 #6 COO C1_ #7 CB C2_ #8 CB
C3_ #9 CB C4_ #10 CB C5_ #11 CB C6_ #12 CB
C7_ #13 CR C8_ #14 CR O1 #15 O=CO O2 #16 OC=O
O4_ #17 OC=C H2 #18 HOCO H31 #19 HC H32 #20 HC
H2_ #21 HC H3_ #22 HC H5_ #23 HC H6_ #24 HC
H71 #25 HC H72 #26 HC H81 #27 HC H82 #28 HC
H83 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 C1 #3 22 C2 #4 22
C3 #5 22 C4 #6 3 C1_ #7 37 C2_ #8 37
C3_ #9 37 C4_ #10 37 C5_ #11 37 C6_ #12 37
C7_ #13 1 C8_ #14 1 O1 #15 7 O2 #16 6
O4_ #17 6 H2 #18 24 H31 #19 5 H32 #20 5
H2_ #21 5 H3_ #22 5 H5_ #23 5 H6_ #24 5
H71 #25 5 H72 #26 5 H81 #27 5 H82 #28 5
H83 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C1_ #7 0.000 C2_ #8 0.000
C3_ #9 0.000 C4_ #10 0.000 C5_ #11 0.000 C6_ #12 0.000
C7_ #13 0.000 C8_ #14 0.000 O1 #15 0.000 O2 #16 0.000
O4_ #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000
H2_ #21 0.000 H3_ #22 0.000 H5_ #23 0.000 H6_ #24 0.000
H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.227 CL2 #2 -0.227 C1 #3 0.032 C2 #4 0.455
C3 #5 -0.200 C4 #6 0.720 C1_ #7 -0.032 C2_ #8 -0.150
C3_ #9 -0.150 C4_ #10 0.083 C5_ #11 -0.150 C6_ #12 -0.150
C7_ #13 0.280 C8_ #14 0.000 O1 #15 -0.570 O2 #16 -0.650
O4_ #17 -0.363 H2 #18 0.500 H31 #19 0.100 H32 #20 0.100
H2_ #21 0.150 H3_ #22 0.150 H5_ #23 0.150 H6_ #24 0.150
H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000
H83 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -2.76355
Bond Stretching 3.53170
Angle Bending 10.81247
Out-of-Plane Bending 0.01312
Stretch-Bend -1.38306
Bond Torsion
Rotatable Bonds 0.54886
Ring Bonds 4.93128
Total Torsion 5.48014
Nonbonded
vdW Repulsion 56.15866
vdW Attraction -32.00819
Net vdW 24.15048
Electrostatic -45.36841
RMS gradient = 3.70E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C2 #4 12 22 0 1.768 1.750 0.018 0.068 3.056
CL2 #2 C2 #4 12 22 0 1.768 1.750 0.018 0.070 3.056
C1 #3 C2 #4 22 22 0 1.526 1.499 0.027 0.202 3.969
C1 #3 C3 #5 22 22 0 1.531 1.499 0.032 0.278 3.969
C1 #3 C4 #6 22 3 0 1.489 1.465 0.024 0.187 4.593
C1 #3 C1_ #7 22 37 0 1.531 1.471 0.060 1.036 4.481
C2 #4 C3 #5 22 22 0 1.498 1.499 -0.001 0.000 3.969
C3 #5 H31 #19 22 5 0 1.084 1.082 0.002 0.001 5.191
C3 #5 H32 #20 22 5 0 1.085 1.082 0.003 0.003 5.191
C4 #6 O1 #15 3 7 0 1.220 1.222 -0.002 0.002 12.950
C4 #6 O2 #16 3 6 0 1.348 1.355 -0.007 0.018 5.801
C1_ #7 C2_ #8 37 37 0 1.406 1.374 0.032 0.393 5.573
C1_ #7 C6_ #12 37 37 0 1.405 1.374 0.031 0.357 5.573
C2_ #8 C3_ #9 37 37 0 1.401 1.374 0.027 0.280 5.573
C2_ #8 H2_ #21 37 5 0 1.090 1.084 0.006 0.012 5.306
C3_ #9 C4_ #10 37 37 0 1.392 1.374 0.018 0.122 5.573
C3_ #9 H3_ #22 37 5 0 1.085 1.084 0.001 0.000 5.306
C4_ #10 C5_ #11 37 37 0 1.394 1.374 0.020 0.155 5.573
C4_ #10 O4_ #17 37 6 0 1.367 1.376 -0.009 0.037 5.614
C5_ #11 C6_ #12 37 37 0 1.399 1.374 0.025 0.230 5.573
C5_ #11 H5_ #23 37 5 0 1.088 1.084 0.004 0.005 5.306
C6_ #12 H6_ #24 37 5 0 1.089 1.084 0.005 0.008 5.306
C7_ #13 C8_ #14 1 1 0 1.518 1.508 0.010 0.031 4.258
C7_ #13 O4_ #17 1 6 0 1.427 1.418 0.009 0.026 5.047
C7_ #13 H71 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C7_ #13 H72 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C8_ #14 H81 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C8_ #14 H82 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C8_ #14 H83 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
O2 #16 H2 #18 6 24 0 0.980 0.981 -0.001 0.000 7.403
TOTAL BOND STRAIN ENERGY = 3.5317
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #3 C3 22 22 22 3 58.670 60.000 -1.330 0.007 0.171
C2 C1 #3 C4 22 22 3 0 117.315 119.252 -1.937 0.072 0.861
C2 C1 #3 C1_ 22 22 37 0 121.086 120.135 0.951 0.017 0.847
C3 C1 #3 C4 22 22 3 0 116.857 119.252 -2.395 0.110 0.861
C3 C1 #3 C1_ 22 22 37 0 117.028 120.135 -3.107 0.183 0.847
C4 C1 #3 C1_ 3 22 37 0 114.521 120.464 -5.943 0.687 0.852
CL1 C2 #4 CL2 12 22 12 0 111.824 114.988 -3.164 0.239 1.067
CL1 C2 #4 C1 12 22 22 0 121.244 117.971 3.273 0.212 0.925
CL1 C2 #4 C3 12 22 22 0 116.284 117.971 -1.687 0.058 0.925
CL2 C2 #4 C1 12 22 22 0 120.736 117.971 2.765 0.152 0.925
CL2 C2 #4 C3 12 22 22 0 116.472 117.971 -1.499 0.046 0.925
C1 C2 #4 C3 22 22 22 3 60.827 60.000 0.827 0.003 0.171
C1 C3 #5 C2 22 22 22 3 60.503 60.000 0.503 0.001 0.171
C1 C3 #5 H31 22 22 5 0 119.163 117.875 1.288 0.021 0.583
C1 C3 #5 H32 22 22 5 0 118.038 117.875 0.163 0.000 0.583
C2 C3 #5 H31 22 22 5 0 118.018 117.875 0.143 0.000 0.583
C2 C3 #5 H32 22 22 5 0 118.691 117.875 0.816 0.008 0.583
H31 C3 #5 H32 5 22 5 0 112.995 114.938 -1.943 0.020 0.242
C1 C4 #6 O1 22 3 7 0 124.208 121.851 2.357 0.131 1.093
C1 C4 #6 O2 22 3 6 0 113.849 110.826 3.023 0.250 1.276
O1 C4 #6 O2 7 3 6 0 121.939 124.425 -2.486 0.159 1.155
C1 C1_ #7 C2_ 22 37 37 0 121.466 125.777 -4.311 0.338 0.805
C1 C1_ #7 C6_ 22 37 37 0 121.567 125.777 -4.210 0.322 0.805
C2_ C1_ #7 C6_ 37 37 37 0 116.929 119.977 -3.048 0.139 0.669
C1_ C2_ #8 C3_ 37 37 37 0 121.850 119.977 1.873 0.051 0.669
C1_ C2_ #8 H2_ 37 37 5 0 119.616 120.571 -0.955 0.011 0.563
C3_ C2_ #8 H2_ 37 37 5 0 118.535 120.571 -2.036 0.052 0.563
C2_ C3_ #9 C4_ 37 37 37 0 120.138 119.977 0.161 0.000 0.669
C2_ C3_ #9 H3_ 37 37 5 0 117.935 120.571 -2.636 0.087 0.563
C4_ C3_ #9 H3_ 37 37 5 0 121.926 120.571 1.355 0.022 0.563
C3_ C4_ #10 C5_ 37 37 37 0 118.971 119.977 -1.006 0.015 0.669
C3_ C4_ #10 O4_ 37 37 6 0 126.242 116.495 9.747 1.879 0.968
C5_ C4_ #10 O4_ 37 37 6 0 114.786 116.495 -1.709 0.063 0.968
C4_ C5_ #11 C6_ 37 37 37 0 120.725 119.977 0.748 0.008 0.669
C4_ C5_ #11 H5_ 37 37 5 0 119.632 120.571 -0.939 0.011 0.563
C6_ C5_ #11 H5_ 37 37 5 0 119.642 120.571 -0.929 0.011 0.563
C1_ C6_ #12 C5_ 37 37 37 0 121.371 119.977 1.394 0.028 0.669
C1_ C6_ #12 H6_ 37 37 5 0 120.061 120.571 -0.510 0.003 0.563
C5_ C6_ #12 H6_ 37 37 5 0 118.567 120.571 -2.004 0.050 0.563
C8_ C7_ #13 O4_ 1 1 6 0 107.961 108.133 -0.172 0.001 0.992
C8_ C7_ #13 H71 1 1 5 0 109.045 110.549 -1.504 0.032 0.636
C8_ C7_ #13 H72 1 1 5 0 109.041 110.549 -1.508 0.032 0.636
O4_ C7_ #13 H71 6 1 5 0 110.343 108.577 1.766 0.053 0.781
O4_ C7_ #13 H72 6 1 5 0 110.280 108.577 1.703 0.049 0.781
H71 C7_ #13 H72 5 1 5 0 110.122 108.836 1.286 0.019 0.516
C7_ C8_ #14 H81 1 1 5 0 110.891 110.549 0.342 0.002 0.636
C7_ C8_ #14 H82 1 1 5 0 110.608 110.549 0.059 0.000 0.636
C7_ C8_ #14 H83 1 1 5 0 110.615 110.549 0.066 0.000 0.636
H81 C8_ #14 H82 5 1 5 0 108.849 108.836 0.013 0.000 0.516
H81 C8_ #14 H83 5 1 5 0 108.850 108.836 0.014 0.000 0.516
H82 C8_ #14 H83 5 1 5 0 106.919 108.836 -1.917 0.042 0.516
C4 O2 #16 H2 3 6 24 0 104.160 111.948 -7.788 0.817 0.583
C4_ O4_ #17 C7_ 37 6 1 0 117.075 102.846 14.229 4.297 1.075
TOTAL ANGLE STRAIN ENERGY = 10.8125
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #3 C4 22 22 3 0 117.315 -1.937 0.027 -0.040 0.300
C4 C1 #3 C2 3 22 22 0 117.315 -1.937 0.024 -0.036 0.300
C2 C1 #3 C1_ 22 22 37 0 121.086 0.951 0.027 0.020 0.300
C1_ C1 #3 C2 37 22 22 0 121.086 0.951 0.060 0.043 0.300
C3 C1 #3 C4 22 22 3 0 116.857 -2.395 0.032 -0.058 0.300
C4 C1 #3 C3 3 22 22 0 116.857 -2.395 0.024 -0.044 0.300
C3 C1 #3 C1_ 22 22 37 0 117.028 -3.107 0.032 -0.075 0.300
C1_ C1 #3 C3 37 22 22 0 117.028 -3.107 0.060 -0.141 0.300
C4 C1 #3 C1_ 3 22 37 0 114.521 -5.943 0.024 -0.109 0.300
C1_ C1 #3 C4 37 22 3 0 114.521 -5.943 0.060 -0.269 0.300
CL1 C2 #4 CL2 12 22 12 0 111.824 -3.164 0.018 -0.071 0.500
CL2 C2 #4 CL1 12 22 12 0 111.824 -3.164 0.018 -0.072 0.500
CL1 C2 #4 C1 12 22 22 0 121.244 3.273 0.018 0.073 0.500
C1 C2 #4 CL1 22 22 12 0 121.244 3.273 0.027 0.067 0.300
CL1 C2 #4 C3 12 22 22 0 116.284 -1.687 0.018 -0.038 0.500
C3 C2 #4 CL1 22 22 12 0 116.284 -1.687 -0.001 0.001 0.300
CL2 C2 #4 C1 12 22 22 0 120.736 2.765 0.018 0.063 0.500
C1 C2 #4 CL2 22 22 12 0 120.736 2.765 0.027 0.057 0.300
CL2 C2 #4 C3 12 22 22 0 116.472 -1.499 0.018 -0.034 0.500
C3 C2 #4 CL2 22 22 12 0 116.472 -1.499 -0.001 0.001 0.300
C1 C3 #5 H31 22 22 5 0 119.163 1.288 0.032 0.011 0.108
H31 C3 #5 C1 5 22 22 0 119.163 1.288 0.002 0.001 0.181
C1 C3 #5 H32 22 22 5 0 118.038 0.163 0.032 0.001 0.108
H32 C3 #5 C1 5 22 22 0 118.038 0.163 0.003 0.000 0.181
C2 C3 #5 H31 22 22 5 0 118.018 0.143 -0.001 0.000 0.108
H31 C3 #5 C2 5 22 22 0 118.018 0.143 0.002 0.000 0.181
C2 C3 #5 H32 22 22 5 0 118.691 0.816 -0.001 0.000 0.108
H32 C3 #5 C2 5 22 22 0 118.691 0.816 0.003 0.001 0.181
H31 C3 #5 H32 5 22 5 0 112.995 -1.943 0.002 -0.002 0.254
H32 C3 #5 H31 5 22 5 0 112.995 -1.943 0.003 -0.003 0.254
C1 C4 #6 O1 22 3 7 0 124.208 2.357 0.024 0.043 0.300
O1 C4 #6 C1 7 3 22 0 124.208 2.357 -0.002 -0.003 0.300
C1 C4 #6 O2 22 3 6 0 113.849 3.023 0.024 0.056 0.300
O2 C4 #6 C1 6 3 22 0 113.849 3.023 -0.007 -0.015 0.300
O1 C4 #6 O2 7 3 6 0 121.939 -2.486 -0.002 0.006 0.578
O2 C4 #6 O1 6 3 7 0 121.939 -2.486 -0.007 0.020 0.494
C1 C1_ #7 C2_ 22 37 37 0 121.466 -4.311 0.060 -0.195 0.300
C2_ C1_ #7 C1 37 37 22 0 121.466 -4.311 0.032 -0.105 0.300
C1 C1_ #7 C6_ 22 37 37 0 121.567 -4.210 0.060 -0.191 0.300
C6_ C1_ #7 C1 37 37 22 0 121.567 -4.210 0.031 -0.098 0.300
C2_ C1_ #7 C6_ 37 37 37 0 116.929 -3.048 0.032 0.102 -0.411
C6_ C1_ #7 C2_ 37 37 37 0 116.929 -3.048 0.031 0.097 -0.411
C1_ C2_ #8 C3_ 37 37 37 0 121.850 1.873 0.032 -0.063 -0.411
C3_ C2_ #8 C1_ 37 37 37 0 121.850 1.873 0.027 -0.053 -0.411
C1_ C2_ #8 H2_ 37 37 5 0 119.616 -0.955 0.032 -0.019 0.250
H2_ C2_ #8 C1_ 5 37 37 0 119.616 -0.955 0.006 -0.004 0.279
C3_ C2_ #8 H2_ 37 37 5 0 118.535 -2.036 0.027 -0.035 0.250
H2_ C2_ #8 C3_ 5 37 37 0 118.535 -2.036 0.006 -0.008 0.279
C2_ C3_ #9 C4_ 37 37 37 0 120.138 0.161 0.027 -0.005 -0.411
C4_ C3_ #9 C2_ 37 37 37 0 120.138 0.161 0.018 -0.003 -0.411
C2_ C3_ #9 H3_ 37 37 5 0 117.935 -2.636 0.027 -0.045 0.250
H3_ C3_ #9 C2_ 5 37 37 0 117.935 -2.636 0.001 -0.001 0.279
C4_ C3_ #9 H3_ 37 37 5 0 121.926 1.355 0.018 0.015 0.250
H3_ C3_ #9 C4_ 5 37 37 0 121.926 1.355 0.001 0.001 0.279
C3_ C4_ #10 C5_ 37 37 37 0 118.971 -1.006 0.018 0.018 -0.411
C5_ C4_ #10 C3_ 37 37 37 0 118.971 -1.006 0.020 0.021 -0.411
C3_ C4_ #10 O4_ 37 37 6 0 126.242 9.747 0.018 0.148 0.339
O4_ C4_ #10 C3_ 6 37 37 0 126.242 9.747 -0.009 -0.192 0.830
C5_ C4_ #10 O4_ 37 37 6 0 114.786 -1.709 0.020 -0.029 0.339
O4_ C4_ #10 C5_ 6 37 37 0 114.786 -1.709 -0.009 0.034 0.830
C4_ C5_ #11 C6_ 37 37 37 0 120.725 0.748 0.020 -0.015 -0.411
C6_ C5_ #11 C4_ 37 37 37 0 120.725 0.748 0.025 -0.019 -0.411
C4_ C5_ #11 H5_ 37 37 5 0 119.632 -0.939 0.020 -0.012 0.250
H5_ C5_ #11 C4_ 5 37 37 0 119.632 -0.939 0.004 -0.002 0.279
C6_ C5_ #11 H5_ 37 37 5 0 119.642 -0.929 0.025 -0.014 0.250
H5_ C5_ #11 C6_ 5 37 37 0 119.642 -0.929 0.004 -0.002 0.279
C1_ C6_ #12 C5_ 37 37 37 0 121.371 1.394 0.031 -0.044 -0.411
C5_ C6_ #12 C1_ 37 37 37 0 121.371 1.394 0.025 -0.035 -0.411
C1_ C6_ #12 H6_ 37 37 5 0 120.061 -0.510 0.031 -0.010 0.250
H6_ C6_ #12 C1_ 5 37 37 0 120.061 -0.510 0.005 -0.002 0.279
C5_ C6_ #12 H6_ 37 37 5 0 118.567 -2.004 0.025 -0.031 0.250
H6_ C6_ #12 C5_ 5 37 37 0 118.567 -2.004 0.005 -0.006 0.279
C8_ C7_ #13 O4_ 1 1 6 0 107.961 -0.172 0.010 -0.001 0.173
O4_ C7_ #13 C8_ 6 1 1 0 107.961 -0.172 0.009 -0.002 0.417
C8_ C7_ #13 H71 1 1 5 0 109.045 -1.504 0.010 -0.009 0.227
H71 C7_ #13 C8_ 5 1 1 0 109.045 -1.504 0.003 -0.001 0.070
C8_ C7_ #13 H72 1 1 5 0 109.041 -1.508 0.010 -0.009 0.227
H72 C7_ #13 C8_ 5 1 1 0 109.041 -1.508 0.003 -0.001 0.070
O4_ C7_ #13 H71 6 1 5 0 110.343 1.766 0.009 0.017 0.436
H71 C7_ #13 O4_ 5 1 6 0 110.343 1.766 0.003 0.000 0.013
O4_ C7_ #13 H72 6 1 5 0 110.280 1.703 0.009 0.016 0.436
H72 C7_ #13 O4_ 5 1 6 0 110.280 1.703 0.003 0.000 0.013
H71 C7_ #13 H72 5 1 5 0 110.122 1.286 0.003 0.001 0.115
H72 C7_ #13 H71 5 1 5 0 110.122 1.286 0.003 0.001 0.115
C7_ C8_ #14 H81 1 1 5 0 110.891 0.342 0.010 0.002 0.227
H81 C8_ #14 C7_ 5 1 1 0 110.891 0.342 0.001 0.000 0.070
C7_ C8_ #14 H82 1 1 5 0 110.608 0.059 0.010 0.000 0.227
H82 C8_ #14 C7_ 5 1 1 0 110.608 0.059 0.002 0.000 0.070
C7_ C8_ #14 H83 1 1 5 0 110.615 0.066 0.010 0.000 0.227
H83 C8_ #14 C7_ 5 1 1 0 110.615 0.066 0.002 0.000 0.070
H81 C8_ #14 H82 5 1 5 0 108.849 0.013 0.001 0.000 0.115
H82 C8_ #14 H81 5 1 5 0 108.849 0.013 0.002 0.000 0.115
H81 C8_ #14 H83 5 1 5 0 108.850 0.014 0.001 0.000 0.115
H83 C8_ #14 H81 5 1 5 0 108.850 0.014 0.002 0.000 0.115
H82 C8_ #14 H83 5 1 5 0 106.919 -1.917 0.002 -0.001 0.115
H83 C8_ #14 H82 5 1 5 0 106.919 -1.917 0.002 -0.001 0.115
C4 O2 #16 H2 3 6 24 0 104.160 -7.788 -0.007 0.027 0.215
H2 O2 #16 C4 24 6 3 0 104.160 -7.788 -0.001 0.001 0.064
C4_ O4_ #17 C7_ 37 6 1 0 117.075 14.229 -0.009 -0.127 0.375
C7_ O4_ #17 C4_ 1 6 37 0 117.075 14.229 0.009 0.050 0.163
TOTAL STRETCH-BEND STRAIN ENERGY = -1.3831
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C1 C4 O1 O2 #16 22 3 7 6 -0.702 0.001 0.130
C1 C4 O2 O1 #15 22 3 6 7 0.634 0.001 0.130
O1 C4 O2 C1 #3 7 3 6 22 -0.684 0.001 0.130
C1 C1_ C2_ C6_ #12 22 37 37 37 -1.980 0.003 0.035
C1 C1_ C6_ C2_ #8 22 37 37 37 1.983 0.003 0.035
C2_ C1_ C6_ C1 #3 37 37 37 22 -1.895 0.003 0.035
C1_ C2_ C3_ H2_ #21 37 37 37 5 0.078 0.000 0.015
C1_ C2_ H2_ C3_ #9 37 37 5 37 -0.076 0.000 0.015
C3_ C2_ H2_ C1_ #7 37 37 5 37 0.076 0.000 0.015
C2_ C3_ C4_ H3_ #22 37 37 37 5 0.171 0.000 0.015
C2_ C3_ H3_ C4_ #10 37 37 5 37 -0.167 0.000 0.015
C4_ C3_ H3_ C2_ #8 37 37 5 37 0.174 0.000 0.015
C3_ C4_ C5_ O4_ #17 37 37 37 6 0.303 0.000 0.048
C3_ C4_ O4_ C5_ #11 37 37 6 37 -0.328 0.000 0.048
C5_ C4_ O4_ C3_ #9 37 37 6 37 0.292 0.000 0.048
C4_ C5_ C6_ H5_ #23 37 37 37 5 0.171 0.000 0.015
C4_ C5_ H5_ C6_ #12 37 37 5 37 -0.169 0.000 0.015
C6_ C5_ H5_ C4_ #10 37 37 5 37 0.169 0.000 0.015
C1_ C6_ C5_ H6_ #24 37 37 37 5 -0.314 0.000 0.015
C1_ C6_ H6_ C5_ #11 37 37 5 37 0.310 0.000 0.015
C5_ C6_ H6_ C1_ #7 37 37 5 37 -0.305 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0131
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C2 #4 C1 #3 C3 12 22 22 22 0 -104.745 0.200 0.000 0.000 0.236
CL1 C2 #4 C1 #3 C4 12 22 22 3 0 148.943 0.125 0.000 0.000 0.236
CL1 C2 #4 C1 #3 C1_ 12 22 22 37 0 -0.018 0.236 0.000 0.000 0.236
CL1 C2 #4 C3 #5 C1 12 22 22 22 0 112.756 0.228 0.000 0.000 0.236
CL1 C2 #4 C3 #5 H31 12 22 22 5 0 3.296 0.234 0.000 0.000 0.236
CL1 C2 #4 C3 #5 H32 12 22 22 5 0 -139.423 0.180 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C3 12 22 22 22 0 105.189 0.202 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C4 12 22 22 3 0 -1.123 0.236 0.000 0.000 0.236
CL2 C2 #4 C1 #3 C1_ 12 22 22 37 0 -150.085 0.117 0.000 0.000 0.236
CL2 C2 #4 C3 #5 C1 12 22 22 22 0 -112.080 0.226 0.000 0.000 0.236
CL2 C2 #4 C3 #5 H31 12 22 22 5 0 138.459 0.185 0.000 0.000 0.236
CL2 C2 #4 C3 #5 H32 12 22 22 5 0 -4.259 0.233 0.000 0.000 0.236
C1 C2 #4 C3 #5 H31 22 22 22 5 0 -109.461 0.218 0.000 0.000 0.236
C1 C2 #4 C3 #5 H32 22 22 22 5 0 107.821 0.213 0.000 0.000 0.236
C1 C4 #6 O2 #16 H2 22 3 6 24 0 -179.389 0.001 0.000 5.500 0.000
C1 C1_ #7 C2_ #8 C3_ 22 37 37 37 0 179.201 0.001 0.000 7.000 0.000
C1 C1_ #7 C2_ #8 H2_ 22 37 37 5 0 -0.709 0.001 0.000 7.000 0.000
C1 C1_ #7 C6_ #12 C5_ 22 37 37 37 0 -179.131 0.002 0.000 7.000 0.000
C1 C1_ #7 C6_ #12 H6_ 22 37 37 5 0 0.507 0.001 0.000 7.000 0.000
C2 C1 #3 C3 #5 H31 22 22 22 5 0 107.600 0.212 0.000 0.000 0.236
C2 C1 #3 C3 #5 H32 22 22 22 5 0 -108.884 0.217 0.000 0.000 0.236
C2 C1 #3 C4 #6 O1 22 22 3 7 0 105.242 0.716 0.000 0.400 0.400
C2 C1 #3 C4 #6 O2 22 22 3 6 0 -75.525 0.000 0.000 0.000 0.000
C2 C1 #3 C1_ #7 C2_ 22 22 37 37 0 64.747 0.000 0.000 0.000 0.000
C2 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -117.577 0.000 0.000 0.000 0.000
C2 C3 #5 C1 #3 C4 22 22 22 3 0 107.092 0.210 0.000 0.000 0.236
C2 C3 #5 C1 #3 C1_ 22 22 22 37 0 -111.595 0.225 0.000 0.000 0.236
C3 C1 #3 C4 #6 O1 22 22 3 7 0 38.473 0.269 0.000 0.400 0.400
C3 C1 #3 C4 #6 O2 22 22 3 6 0 -142.294 0.000 0.000 0.000 0.000
C3 C1 #3 C1_ #7 C2_ 22 22 37 37 0 132.783 0.000 0.000 0.000 0.000
C3 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -49.541 0.000 0.000 0.000 0.000
C3 C2 #4 C1 #3 C4 22 22 22 3 0 -106.312 0.207 0.000 0.000 0.236
C3 C2 #4 C1 #3 C1_ 22 22 22 37 0 104.727 0.200 0.000 0.000 0.236
C4 C1 #3 C3 #5 H31 3 22 22 5 0 -145.307 0.147 0.000 0.000 0.236
C4 C1 #3 C3 #5 H32 3 22 22 5 0 -1.792 0.235 0.000 0.000 0.236
C4 C1 #3 C1_ #7 C2_ 3 22 37 37 0 -85.018 0.000 0.000 0.000 0.000
C4 C1 #3 C1_ #7 C6_ 3 22 37 37 0 92.657 0.000 0.000 0.000 0.000
C1_ C1 #3 C3 #5 H31 37 22 22 5 0 -3.995 0.233 0.000 0.000 0.236
C1_ C1 #3 C3 #5 H32 37 22 22 5 0 139.521 0.180 0.000 0.000 0.236
C1_ C1 #3 C4 #6 O1 37 22 3 7 0 -103.793 0.709 0.000 0.400 0.400
C1_ C1 #3 C4 #6 O2 37 22 3 6 0 75.440 0.000 0.000 0.000 0.000
C1_ C2_ #8 C3_ #9 C4_ 37 37 37 37 0 -0.593 0.001 0.000 7.000 0.000
C1_ C2_ #8 C3_ #9 H3_ 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000
C1_ C6_ #12 C5_ #11 C4_ 37 37 37 37 0 0.468 0.000 0.000 7.000 0.000
C1_ C6_ #12 C5_ #11 H5_ 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000
C2_ C1_ #7 C6_ #12 C5_ 37 37 37 37 0 -1.354 0.004 0.000 7.000 0.000
C2_ C1_ #7 C6_ #12 H6_ 37 37 37 5 0 178.283 0.006 0.000 7.000 0.000
C2_ C3_ #9 C4_ #10 C5_ 37 37 37 37 0 -0.354 0.000 0.000 7.000 0.000
C2_ C3_ #9 C4_ #10 O4_ 37 37 37 6 0 -179.978 0.000 0.000 7.000 0.000
C3_ C2_ #8 C1_ #7 C6_ 37 37 37 37 0 1.422 0.004 0.000 7.000 0.000
C3_ C4_ #10 C5_ #11 C6_ 37 37 37 37 0 0.416 0.000 0.000 7.000 0.000
C3_ C4_ #10 C5_ #11 H5_ 37 37 37 5 0 -179.387 0.001 0.000 7.000 0.000
C3_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 -1.563 0.003 0.000 4.382 0.000
C4_ C3_ #9 C2_ #8 H2_ 37 37 37 5 0 179.317 0.001 0.000 7.000 0.000
C4_ C5_ #11 C6_ #12 H6_ 37 37 37 5 0 -179.175 0.001 0.000 7.000 0.000
C4_ O4_ #17 C7_ #13 C8_ 37 6 1 1 0 -179.134 0.000 0.000 0.000 0.200
C4_ O4_ #17 C7_ #13 H71 37 6 1 5 0 -60.054 0.000 0.000 0.000 0.106
C4_ O4_ #17 C7_ #13 H72 37 6 1 5 0 61.826 0.000 0.000 0.000 0.106
C5_ C4_ #10 C3_ #9 H3_ 37 37 37 5 0 179.445 0.001 0.000 7.000 0.000
C5_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 178.799 0.002 0.000 4.382 0.000
C6_ C1_ #7 C2_ #8 H2_ 37 37 37 5 0 -178.488 0.005 0.000 7.000 0.000
C6_ C5_ #11 C4_ #10 O4_ 37 37 37 6 0 -179.918 0.000 0.000 7.000 0.000
O1 C4 #6 O2 #16 H2 7 3 6 24 0 -0.136 1.604 1.662 6.152 -0.058
O4_ C4_ #10 C3_ #9 H3_ 6 37 37 5 0 -0.180 0.000 0.000 7.000 0.000
O4_ C4_ #10 C5_ #11 H5_ 6 37 37 5 0 0.279 0.000 0.000 7.000 0.000
O4_ C7_ #13 C8_ #14 H81 6 1 1 5 0 -179.979 0.000 -0.654 1.072 0.279
O4_ C7_ #13 C8_ #14 H82 6 1 1 5 0 59.159 0.296 -0.654 1.072 0.279
O4_ C7_ #13 C8_ #14 H83 6 1 1 5 0 -59.112 0.295 -0.654 1.072 0.279
H2_ C2_ #8 C3_ #9 H3_ 5 37 37 5 0 -0.489 0.001 0.000 7.000 0.000
H5_ C5_ #11 C6_ #12 H6_ 5 37 37 5 0 0.628 0.001 0.000 7.000 0.000
H71 C7_ #13 C8_ #14 H81 5 1 1 5 0 60.120 -0.829 0.284 -1.386 0.314
H71 C7_ #13 C8_ #14 H82 5 1 1 5 0 -60.742 -0.843 0.284 -1.386 0.314
H71 C7_ #13 C8_ #14 H83 5 1 1 5 0 -179.013 0.000 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H81 5 1 1 5 0 -60.155 -0.830 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H82 5 1 1 5 0 178.983 0.000 0.284 -1.386 0.314
H72 C7_ #13 C8_ #14 H83 5 1 1 5 0 60.712 -0.843 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 5.4801
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-20.669 24.150 56.159 -32.008 -45.368 0.549
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #6 CL1 #1 4.152 -0.132 0.095 -0.227 -9.700 4.038 0.136
C4 #6 CL2 #2 3.120 1.408 2.861 -1.453 -12.859 4.038 0.136
C1_ #7 CL1 #1 3.240 1.171 2.512 -1.342 0.551 4.142 0.136
C1_ #7 CL2 #2 4.226 -0.134 0.106 -0.239 0.424 4.142 0.136
C2_ #8 CL1 #1 3.426 0.428 1.366 -0.938 3.258 4.142 0.136
C2_ #8 CL2 #2 4.744 -0.089 0.023 -0.112 2.362 4.142 0.136
C2_ #8 C2 #4 3.337 0.285 0.791 -0.506 -5.015 4.095 0.067
C2_ #8 C3 #5 3.780 -0.043 0.183 -0.226 1.951 4.095 0.067
C2_ #8 C4 #6 3.363 0.244 0.726 -0.482 -7.882 4.095 0.067
C3_ #9 CL1 #1 4.476 -0.114 0.050 -0.164 2.501 4.142 0.136
C3_ #9 C1 #3 3.860 -0.056 0.141 -0.197 -0.306 4.095 0.067
C3_ #9 C2 #4 4.659 -0.045 0.012 -0.057 -4.809 4.095 0.067
C3_ #9 C4 #6 4.618 -0.047 0.014 -0.061 -7.683 4.095 0.067
C4_ #10 C1 #3 4.373 -0.058 0.029 -0.087 0.198 4.095 0.067
C4_ #10 C1_ #7 2.842 3.355 5.020 -1.665 -0.227 4.193 0.068
C5_ #11 C1 #3 3.854 -0.055 0.144 -0.199 -0.306 4.095 0.067
C5_ #11 C3 #5 4.497 -0.053 0.020 -0.072 2.191 4.095 0.067
C5_ #11 C4 #6 4.659 -0.045 0.012 -0.057 -7.616 4.095 0.067
C5_ #11 C2_ #8 2.771 4.306 6.263 -1.957 1.987 4.193 0.068
C6_ #12 CL1 #1 4.226 -0.134 0.105 -0.239 2.648 4.142 0.136
C6_ #12 C2 #4 3.731 -0.031 0.214 -0.246 -4.492 4.095 0.067
C6_ #12 C3 #5 3.154 0.722 1.448 -0.727 2.332 4.095 0.067
C6_ #12 C4 #6 3.426 0.160 0.587 -0.427 -7.737 4.095 0.067
C6_ #12 C3_ #9 2.783 4.128 6.031 -1.903 1.978 4.193 0.068
C7_ #13 C2_ #8 4.242 -0.063 0.040 -0.102 -3.249 4.075 0.067
C7_ #13 C3_ #9 2.843 2.441 3.802 -1.361 -3.616 4.075 0.067
C7_ #13 C5_ #11 3.632 -0.003 0.278 -0.282 -2.841 4.075 0.067
C8_ #14 C3_ #9 4.339 -0.059 0.030 -0.088 0.000 4.075 0.067
C8_ #14 C4_ #10 3.663 -0.015 0.252 -0.267 0.000 4.075 0.067
C8_ #14 C5_ #11 4.698 -0.042 0.010 -0.052 0.000 4.075 0.067
O1 #15 CL2 #2 3.795 -0.128 0.152 -0.280 11.190 3.845 0.128
O1 #15 C2 #4 3.442 -0.031 0.209 -0.240 -18.480 3.776 0.066
O1 #15 C3 #5 2.991 0.461 1.056 -0.595 9.336 3.776 0.066
O1 #15 C1_ #7 3.396 0.045 0.353 -0.308 1.318 3.916 0.061
O1 #15 C2_ #8 4.399 -0.043 0.013 -0.057 6.381 3.916 0.061
O1 #15 C6_ #12 3.908 -0.061 0.062 -0.123 7.174 3.916 0.061
O2 #16 CL1 #1 4.508 -0.078 0.018 -0.096 10.763 3.866 0.132
O2 #16 CL2 #2 3.351 0.099 0.768 -0.669 14.426 3.866 0.132
O2 #16 C2 #4 3.163 0.181 0.623 -0.442 -22.905 3.799 0.067
O2 #16 C3 #5 3.672 -0.064 0.103 -0.168 8.698 3.799 0.067
O2 #16 C1_ #7 3.119 0.437 1.004 -0.567 1.635 3.936 0.063
O2 #16 C2_ #8 3.393 0.060 0.389 -0.329 9.403 3.936 0.063
O2 #16 C6_ #12 4.225 -0.054 0.025 -0.079 7.573 3.936 0.063
O4_ #17 C1_ #7 4.204 -0.055 0.027 -0.081 0.906 3.936 0.063
O4_ #17 C2_ #8 3.712 -0.053 0.131 -0.184 3.599 3.936 0.063
O4_ #17 C6_ #12 3.627 -0.039 0.174 -0.213 3.683 3.936 0.063
H2 #18 C1 #3 3.185 -0.031 0.051 -0.082 1.232 3.299 0.033
H2 #18 O1 #15 2.236 -0.010 0.058 -0.068 -31.056 2.443 0.019
H31 #19 CL1 #1 2.861 0.565 1.134 -0.570 -1.945 3.713 0.053
H31 #19 CL2 #2 3.674 -0.052 0.060 -0.112 -1.520 3.713 0.053
H31 #19 C4 #6 3.492 -0.026 0.045 -0.071 5.063 3.633 0.027
H31 #19 C1_ #7 2.788 0.495 0.855 -0.360 -0.281 3.793 0.025
H31 #19 C2_ #8 3.963 -0.023 0.014 -0.037 -1.241 3.793 0.025
H31 #19 C6_ #12 2.956 0.223 0.470 -0.247 -1.657 3.793 0.025
H32 #20 CL1 #1 3.682 -0.053 0.058 -0.111 -1.517 3.713 0.053
H32 #20 CL2 #2 2.878 0.516 1.063 -0.547 -1.933 3.713 0.053
H32 #20 C4 #6 2.739 0.398 0.740 -0.342 6.428 3.633 0.027
H32 #20 C1_ #7 3.501 -0.016 0.067 -0.083 -0.224 3.793 0.025
H32 #20 C6_ #12 3.919 -0.024 0.016 -0.040 -1.255 3.793 0.025
H32 #20 O1 #15 2.745 0.086 0.317 -0.230 -6.773 3.280 0.036
H2_ #21 CL1 #1 3.234 0.031 0.289 -0.258 -3.448 3.713 0.053
H2_ #21 C1 #3 2.767 0.347 0.667 -0.320 0.424 3.633 0.027
H2_ #21 C2 #4 3.209 0.005 0.128 -0.123 6.948 3.633 0.027
H2_ #21 C4 #6 3.399 -0.021 0.064 -0.085 10.399 3.633 0.027
H2_ #21 C4_ #10 3.396 -0.004 0.097 -0.101 0.894 3.793 0.025
H2_ #21 C5_ #11 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025
H2_ #21 C6_ #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H2_ #21 O2 #16 3.075 -0.023 0.094 -0.117 -10.360 3.325 0.035
H3_ #22 C1_ #7 3.415 -0.007 0.091 -0.097 -0.345 3.793 0.025
H3_ #22 C5_ #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H3_ #22 C6_ #12 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025
H3_ #22 C7_ #13 2.583 0.751 1.231 -0.479 5.297 3.599 0.028
H3_ #22 O4_ #17 2.779 0.086 0.313 -0.226 -4.787 3.325 0.035
H3_ #22 H2_ #21 2.430 0.085 0.244 -0.159 2.260 2.970 0.022
H5_ #23 C1_ #7 3.423 -0.007 0.088 -0.096 -0.344 3.793 0.025
H5_ #23 C2_ #8 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025
H5_ #23 C3_ #9 3.387 -0.002 0.101 -0.103 -1.631 3.793 0.025
H5_ #23 O4_ #17 2.522 0.472 0.895 -0.423 -5.265 3.325 0.035
H6_ #24 C1 #3 2.775 0.333 0.648 -0.314 0.423 3.633 0.027
H6_ #24 C2 #4 3.921 -0.023 0.010 -0.033 5.702 3.633 0.027
H6_ #24 C3 #5 2.941 0.132 0.349 -0.216 -3.331 3.633 0.027
H6_ #24 C4 #6 3.518 -0.026 0.041 -0.068 10.051 3.633 0.027
H6_ #24 C2_ #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H6_ #24 C3_ #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025
H6_ #24 C4_ #10 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025
H6_ #24 H31 #19 2.651 -0.002 0.089 -0.090 1.844 2.970 0.022
H6_ #24 H5_ #23 2.457 0.067 0.215 -0.148 2.235 2.970 0.022
H71 #25 C3_ #9 2.810 0.448 0.790 -0.342 0.000 3.793 0.025
H71 #25 C4_ #10 2.682 0.779 1.240 -0.461 0.000 3.793 0.025
H71 #25 C5_ #11 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025
H71 #25 H3_ #22 2.370 0.134 0.320 -0.187 0.000 2.970 0.022
H72 #26 C3_ #9 2.814 0.440 0.779 -0.339 0.000 3.793 0.025
H72 #26 C4_ #10 2.693 0.742 1.191 -0.449 0.000 3.793 0.025
H72 #26 C5_ #11 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025
H72 #26 H3_ #22 2.353 0.150 0.346 -0.195 0.000 2.970 0.022
H81 #27 O4_ #17 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035
H81 #27 H71 #25 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H81 #27 H72 #26 2.489 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #28 C4_ #10 3.934 -0.023 0.015 -0.039 0.000 3.793 0.025
H82 #28 O4_ #17 2.638 0.241 0.558 -0.317 0.000 3.325 0.035
H82 #28 H71 #25 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
H82 #28 H72 #26 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022
H83 #29 C4_ #10 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025
H83 #29 O4_ #17 2.638 0.242 0.559 -0.317 0.000 3.325 0.035
H83 #29 H71 #25 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022
H83 #29 H72 #26 2.490 0.049 0.185 -0.136 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE 981051411
New Structure Name/Conformational Index: DOWDEY
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OC=O C1 #2 C=N N1 #3 N=C C2 #4 C=C
C3 #5 C=C C4 #6 COO N2 #7 NC=N S1 #8 S
C5 #9 CR C6 #10 CSP N3 #11 NSP O2 #12 O=CO
H1 #13 HNCN H2 #14 HNCN H3 #15 HC H4 #16 HC
H5 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C1 #2 3 N1 #3 9 C2 #4 2
C3 #5 2 C4 #6 3 N2 #7 40 S1 #8 15
C5 #9 1 C6 #10 4 N3 #11 42 O2 #12 7
H1 #13 28 H2 #14 28 H3 #15 5 H4 #16 5
H5 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 S1 #8 0.000
C5 #9 0.000 C6 #10 0.000 N3 #11 0.000 O2 #12 0.000
H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.300 C1 #2 0.650 N1 #3 -0.621 C2 #4 0.272
C3 #5 0.079 C4 #6 0.706 N2 #7 -0.850 S1 #8 -0.331
C5 #9 0.230 C6 #10 0.492 N3 #11 -0.557 O2 #12 -0.570
H1 #13 0.400 H2 #14 0.400 H3 #15 0.000 H4 #16 0.000
H5 #17 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -104.77711
Bond Stretching 1.07480
Angle Bending 12.25352
Out-of-Plane Bending -0.65792
Stretch-Bend -0.78884
Bond Torsion
Rotatable Bonds 3.34008
Ring Bonds -0.13380
Total Torsion 3.20627
Nonbonded
vdW Repulsion 30.92783
vdW Attraction -15.41996
Net vdW 15.50787
Electrostatic -135.37282
RMS gradient = 3.43E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C1 #2 6 3 0 1.341 1.355 -0.014 0.082 5.801
O1 #1 C4 #6 6 3 0 1.350 1.355 -0.005 0.009 5.801
C1 #2 N1 #3 3 9 0 1.286 1.290 -0.004 0.011 10.077
C1 #2 N2 #7 3 40 0 1.353 1.370 -0.017 0.128 6.110
N1 #3 C2 #4 9 2 1 1.371 1.360 0.011 0.052 6.385
C2 #4 C3 #5 2 2 0 1.344 1.333 0.011 0.078 9.505
C2 #4 S1 #8 2 15 0 1.770 1.720 0.050 0.643 3.896
C3 #5 C4 #6 2 3 1 1.463 1.468 -0.005 0.008 4.565
C3 #5 C6 #10 2 4 1 1.420 1.415 0.005 0.010 5.657
C4 #6 O2 #12 3 7 0 1.227 1.222 0.005 0.027 12.950
N2 #7 H1 #13 40 28 0 1.013 1.018 -0.005 0.011 6.576
N2 #7 H2 #14 40 28 0 1.013 1.018 -0.005 0.013 6.576
S1 #8 C5 #9 15 1 0 1.807 1.805 0.002 0.001 2.893
C5 #9 H3 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H4 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C5 #9 H5 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #10 N3 #11 4 42 0 1.161 1.160 0.001 0.002 16.582
TOTAL BOND STRAIN ENERGY = 1.0748
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 3 0 118.512 110.067 8.445 2.141 1.455
O1 C1 #2 N1 6 3 9 0 125.753 119.478 6.275 1.052 1.275
O1 C1 #2 N2 6 3 40 0 111.696 113.565 -1.869 0.106 1.371
N1 C1 #2 N2 9 3 40 0 122.546 128.078 -5.532 0.588 0.844
C1 N1 #3 C2 3 9 2 1 118.149 109.856 8.293 1.764 1.242
N1 C2 #4 C3 9 2 2 1 121.995 123.536 -1.541 0.051 0.960
N1 C2 #4 S1 9 2 15 1 118.924 127.574 -8.650 1.592 0.915
C3 C2 #4 S1 2 2 15 0 119.080 121.553 -2.473 0.127 0.931
C2 C3 #5 C4 2 2 3 1 117.139 111.297 5.842 0.391 0.545
C2 C3 #5 C6 2 2 4 1 125.116 121.053 4.063 0.317 0.902
C4 C3 #5 C6 3 2 4 2 117.745 119.739 -1.994 0.078 0.878
O1 C4 #6 C3 6 3 2 1 118.443 106.510 11.933 2.667 0.932
O1 C4 #6 O2 6 3 7 0 120.096 124.425 -4.329 0.489 1.155
C3 C4 #6 O2 2 3 7 1 121.460 122.623 -1.163 0.028 0.936
C1 N2 #7 H1 3 40 28 0 114.472 114.808 -0.336 0.002 0.700
C1 N2 #7 H2 3 40 28 0 115.912 114.808 1.104 0.019 0.700
H1 N2 #7 H2 28 40 28 0 114.778 109.160 5.618 0.372 0.560
C2 S1 #8 C5 2 15 1 0 101.662 97.853 3.809 0.409 1.321
S1 C5 #9 H3 15 1 5 0 108.990 109.609 -0.619 0.005 0.576
S1 C5 #9 H4 15 1 5 0 110.819 109.609 1.210 0.018 0.576
S1 C5 #9 H5 15 1 5 0 110.847 109.609 1.238 0.019 0.576
H3 C5 #9 H4 5 1 5 0 108.231 108.836 -0.605 0.004 0.516
H3 C5 #9 H5 5 1 5 0 108.181 108.836 -0.655 0.005 0.516
H4 C5 #9 H5 5 1 5 0 109.692 108.836 0.856 0.008 0.516
C3 C6 #10 N3 2 4 42 1 179.608 180.000 -0.392 0.002 0.474
TOTAL ANGLE STRAIN ENERGY = 12.2535
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 O1 #1 C4 3 6 3 0 118.512 8.445 -0.014 -0.088 0.300
C4 O1 #1 C1 3 6 3 0 118.512 8.445 -0.005 -0.030 0.300
O1 C1 #2 N1 6 3 9 0 125.753 6.275 -0.014 -0.065 0.300
N1 C1 #2 O1 9 3 6 0 125.753 6.275 -0.004 -0.018 0.300
O1 C1 #2 N2 6 3 40 0 111.696 -1.869 -0.014 0.019 0.300
N2 C1 #2 O1 40 3 6 0 111.696 -1.869 -0.017 0.024 0.300
N1 C1 #2 N2 9 3 40 0 122.546 -5.532 -0.004 0.036 0.680
N2 C1 #2 N1 40 3 9 0 122.546 -5.532 -0.017 0.061 0.260
C1 N1 #3 C2 3 9 2 1 118.149 8.293 -0.004 -0.024 0.300
C2 N1 #3 C1 2 9 3 1 118.149 8.293 0.011 0.067 0.300
N1 C2 #4 C3 9 2 2 2 121.995 -1.541 0.011 -0.012 0.300
C3 C2 #4 N1 2 2 9 2 121.995 -1.541 0.011 -0.013 0.300
N1 C2 #4 S1 9 2 15 1 118.924 -8.650 0.011 -0.070 0.300
S1 C2 #4 N1 15 2 9 1 118.924 -8.650 0.050 -0.547 0.500
C3 C2 #4 S1 2 2 15 0 119.080 -2.473 0.011 -0.020 0.300
S1 C2 #4 C3 15 2 2 0 119.080 -2.473 0.050 -0.156 0.500
C2 C3 #5 C4 2 2 3 2 117.139 5.842 0.011 0.024 0.155
C4 C3 #5 C2 3 2 2 2 117.139 5.842 -0.005 -0.008 0.112
C2 C3 #5 C6 2 2 4 2 125.116 4.063 0.011 0.033 0.300
C6 C3 #5 C2 4 2 2 2 125.116 4.063 0.005 0.016 0.300
C4 C3 #5 C6 3 2 4 3 117.745 -1.994 -0.005 0.007 0.300
C6 C3 #5 C4 4 2 3 3 117.745 -1.994 0.005 -0.008 0.300
O1 C4 #6 C3 6 3 2 1 118.443 11.933 -0.005 -0.066 0.473
C3 C4 #6 O1 2 3 6 1 118.443 11.933 -0.005 -0.062 0.429
O1 C4 #6 O2 6 3 7 0 120.096 -4.329 -0.005 0.025 0.494
O2 C4 #6 O1 7 3 6 0 120.096 -4.329 0.005 -0.034 0.578
C3 C4 #6 O2 2 3 7 1 121.460 -1.163 -0.005 0.003 0.214
O2 C4 #6 C3 7 3 2 1 121.460 -1.163 0.005 -0.013 0.794
C1 N2 #7 H1 3 40 28 0 114.472 -0.336 -0.017 0.003 0.228
H1 N2 #7 C1 28 40 3 0 114.472 -0.336 -0.005 0.000 0.104
C1 N2 #7 H2 3 40 28 0 115.912 1.104 -0.017 -0.011 0.228
H2 N2 #7 C1 28 40 3 0 115.912 1.104 -0.005 -0.002 0.104
H1 N2 #7 H2 28 40 28 0 114.778 5.618 -0.005 -0.006 0.094
H2 N2 #7 H1 28 40 28 0 114.778 5.618 -0.005 -0.007 0.094
C2 S1 #8 C5 2 15 1 0 101.662 3.809 0.050 0.144 0.300
C5 S1 #8 C2 1 15 2 0 101.662 3.809 0.002 0.006 0.300
S1 C5 #9 H3 15 1 5 0 108.990 -0.619 0.002 -0.001 0.255
H3 C5 #9 S1 5 1 15 0 108.990 -0.619 0.001 0.000 0.018
S1 C5 #9 H4 15 1 5 0 110.819 1.210 0.002 0.002 0.255
H4 C5 #9 S1 5 1 15 0 110.819 1.210 0.001 0.000 0.018
S1 C5 #9 H5 15 1 5 0 110.847 1.238 0.002 0.002 0.255
H5 C5 #9 S1 5 1 15 0 110.847 1.238 0.001 0.000 0.018
H3 C5 #9 H4 5 1 5 0 108.231 -0.605 0.001 0.000 0.115
H4 C5 #9 H3 5 1 5 0 108.231 -0.605 0.001 0.000 0.115
H3 C5 #9 H5 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H5 C5 #9 H3 5 1 5 0 108.181 -0.655 0.001 0.000 0.115
H4 C5 #9 H5 5 1 5 0 109.692 0.856 0.001 0.000 0.115
H5 C5 #9 H4 5 1 5 0 109.692 0.856 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.7888
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 C1 N1 N2 #7 6 3 9 40 0.686 0.001 0.130
O1 C1 N2 N1 #3 6 3 40 9 -0.599 0.001 0.130
N1 C1 N2 O1 #1 9 3 40 6 0.660 0.001 0.130
N1 C2 C3 S1 #8 9 2 2 15 0.298 0.000 0.020
N1 C2 S1 C3 #5 9 2 15 2 -0.288 0.000 0.020
C3 C2 S1 N1 #3 2 2 15 9 0.289 0.000 0.020
C2 C3 C4 C6 #10 2 2 3 4 0.146 0.000 0.020
C2 C3 C6 C4 #6 2 2 4 3 -0.159 0.000 0.020
C4 C3 C6 C2 #4 3 2 4 2 0.147 0.000 0.020
O1 C4 C3 O2 #12 6 3 2 7 -0.287 0.000 0.127
O1 C4 O2 C3 #5 6 3 7 2 0.292 0.000 0.127
C3 C4 O2 O1 #1 2 3 7 6 -0.296 0.000 0.127
C1 N2 H1 H2 #14 3 40 28 28 37.719 -0.218 -0.007
C1 N2 H2 H1 #13 3 40 28 28 -38.247 -0.224 -0.007
H1 N2 H2 C1 #2 28 40 28 3 37.827 -0.220 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6579
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C1 #2 N1 #3 C2 6 3 9 2 0 1.092 0.006 0.000 16.000 0.000
O1 C1 #2 N2 #7 H1 6 3 40 28 0 160.633 0.429 0.000 3.900 0.000
O1 C1 #2 N2 #7 H2 6 3 40 28 0 23.490 0.620 0.000 3.900 0.000
O1 C4 #6 C3 #5 C2 6 3 2 2 1 0.292 -0.143 -0.143 1.466 0.000
O1 C4 #6 C3 #5 C6 6 3 2 4 1 -179.873 0.000 0.000 2.500 0.000
C1 O1 #1 C4 #6 C3 3 6 3 2 2 0.134 0.000 0.000 5.500 0.000
C1 O1 #1 C4 #6 O2 3 6 3 7 0 179.802 0.000 0.700 6.500 -0.400
C1 N1 #3 C2 #4 C3 3 9 2 2 1 -0.575 0.000 0.000 1.800 0.000
C1 N1 #3 C2 #4 S1 3 9 2 15 1 179.765 0.000 0.000 1.800 0.000
N1 C1 #2 O1 #1 C4 9 3 6 3 0 -0.875 0.001 0.000 5.500 0.000
N1 C1 #2 N2 #7 H1 9 3 40 28 0 -18.656 1.579 1.496 4.369 -0.417
N1 C1 #2 N2 #7 H2 9 3 40 28 0 -155.800 0.654 1.496 4.369 -0.417
N1 C2 #4 C3 #5 C4 9 2 2 3 0 -0.079 0.000 0.000 12.000 0.000
N1 C2 #4 C3 #5 C6 9 2 2 4 0 -179.901 0.000 0.000 12.000 0.000
N1 C2 #4 S1 #8 C5 9 2 15 1 2 -8.213 0.029 0.000 1.423 0.000
C2 N1 #3 C1 #2 N2 2 9 3 40 0 -179.721 0.000 0.000 16.000 0.000
C2 C3 #5 C4 #6 O2 2 2 3 7 1 -179.371 0.000 0.362 1.978 0.000
C2 S1 #8 C5 #9 H3 2 15 1 5 0 -178.134 0.001 0.000 0.000 0.400
C2 S1 #8 C5 #9 H4 2 15 1 5 0 -59.134 0.000 0.000 0.000 0.400
C2 S1 #8 C5 #9 H5 2 15 1 5 0 62.909 0.002 0.000 0.000 0.400
C3 C2 #4 S1 #8 C5 2 2 15 1 0 172.117 0.027 0.000 1.423 0.000
C4 O1 #1 C1 #2 N2 3 6 3 40 0 179.864 0.000 0.000 5.500 0.000
C4 C3 #5 C2 #4 S1 3 2 2 15 0 179.580 0.001 0.000 12.000 0.000
S1 C2 #4 C3 #5 C6 15 2 2 4 0 -0.241 0.000 0.000 12.000 0.000
C6 C3 #5 C4 #6 O2 4 2 3 7 1 0.464 0.000 0.000 2.500 0.000
TOTAL TORSION STRAIN ENERGY = 3.2063
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-116.525 15.508 30.928 -15.420 -135.373 3.340
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 2.719 2.548 3.911 -1.363 -7.339 3.936 0.063
C3 #5 C1 #2 2.690 4.499 6.505 -2.007 4.692 4.095 0.067
C4 #6 N1 #3 2.741 2.283 3.611 -1.328 -39.100 3.892 0.069
N2 #7 C2 #4 3.550 0.029 0.352 -0.323 -15.996 4.055 0.068
N2 #7 C3 #5 4.040 -0.068 0.071 -0.139 -5.480 4.055 0.068
N2 #7 C4 #6 3.486 0.008 0.316 -0.308 -42.242 3.938 0.070
S1 #8 O1 #1 4.489 -0.089 0.031 -0.120 7.265 4.057 0.117
S1 #8 C1 #2 3.903 -0.093 0.324 -0.417 -13.556 4.198 0.129
S1 #8 C4 #6 4.045 -0.123 0.207 -0.330 -14.204 4.198 0.129
S1 #8 N2 #7 5.027 -0.064 0.011 -0.075 18.404 4.162 0.130
C5 #9 C1 #2 4.132 -0.063 0.039 -0.103 11.872 3.961 0.068
C5 #9 N1 #3 2.864 1.271 2.239 -0.968 -12.209 3.867 0.069
C5 #9 C3 #5 4.050 -0.067 0.072 -0.138 1.109 4.075 0.067
C6 #10 O1 #1 3.692 -0.054 0.131 -0.185 -9.825 3.909 0.064
C6 #10 C1 #2 4.108 -0.067 0.060 -0.127 25.543 4.073 0.067
C6 #10 N1 #3 3.706 -0.047 0.170 -0.217 -20.262 3.991 0.067
C6 #10 S1 #8 3.046 3.807 6.166 -2.358 -13.105 4.268 0.133
N3 #11 C2 #4 3.527 0.043 0.379 -0.337 -10.550 4.055 0.068
N3 #11 C4 #6 3.513 -0.005 0.289 -0.293 -27.477 3.938 0.070
N3 #11 S1 #8 3.726 -0.019 0.516 -0.535 16.216 4.162 0.130
O2 #12 C1 #2 3.437 -0.029 0.213 -0.243 -26.465 3.776 0.066
O2 #12 N1 #3 3.968 -0.059 0.025 -0.084 29.253 3.655 0.072
O2 #12 C2 #4 3.523 -0.015 0.228 -0.243 -10.807 3.916 0.061
O2 #12 C6 #10 2.773 1.783 2.883 -1.100 -24.748 3.889 0.062
O2 #12 N3 #11 3.535 -0.062 0.132 -0.194 29.415 3.717 0.070
H1 #13 N1 #3 2.491 -0.017 0.025 -0.042 -24.343 2.561 0.018
H2 #14 O1 #1 2.356 -0.017 0.034 -0.051 -12.420 2.469 0.019
H3 #15 C2 #4 3.743 -0.024 0.029 -0.054 0.000 3.793 0.025
H4 #16 N1 #3 2.798 0.177 0.439 -0.261 0.000 3.489 0.031
H4 #16 C2 #4 2.959 0.220 0.466 -0.246 0.000 3.793 0.025
H5 #17 N1 #3 2.743 0.246 0.542 -0.296 0.000 3.489 0.031
H5 #17 C2 #4 2.993 0.183 0.412 -0.228 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI 981051411
New Structure Name/Conformational Index: DOXXAP
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CO2M C2 #2 CR C3 #3 CR N1 #4 NR+
N2 #5 N2OX N3 #6 N=N O1 #7 O2CM O2 #8 O2CM
O3 #9 OXN O4 #10 -O- H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HNR+ H5 #15 HNR+ H6 #16 HNR+
H7 #17 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 41 C2 #2 1 C3 #3 1 N1 #4 34
N2 #5 67 N3 #6 9 O1 #7 32 O2 #8 32
O3 #9 32 O4 #10 6 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 36 H5 #15 36 H6 #16 36
H7 #17 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 1.000
N2 #5 0.000 N3 #6 0.000 O1 #7 -0.500 O2 #8 -0.500
O3 #9 0.000 O4 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.906 C2 #2 0.397 C3 #3 0.099 N1 #4 -0.853
N2 #5 0.741 N3 #6 -0.270 O1 #7 -0.900 O2 #8 -0.900
O3 #9 -0.633 O4 #10 -0.337 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.450 H5 #15 0.450 H6 #16 0.450
H7 #17 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -15.64479
Bond Stretching 1.45807
Angle Bending 4.87384
Out-of-Plane Bending 0.00427
Stretch-Bend 0.01082
Bond Torsion
Rotatable Bonds 2.57371
Ring Bonds 0.00000
Total Torsion 2.57371
Nonbonded
vdW Repulsion 33.12689
vdW Attraction -15.84550
Net vdW 17.28139
Electrostatic -41.84688
RMS gradient = 2.76E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 41 1 0 1.544 1.510 0.034 0.301 3.830
C1 #1 O1 #7 41 32 0 1.272 1.261 0.011 0.081 9.756
C1 #1 O2 #8 41 32 0 1.249 1.261 -0.012 0.104 9.756
C2 #2 C3 #3 1 1 0 1.521 1.508 0.013 0.052 4.258
C2 #2 N1 #4 1 34 0 1.521 1.480 0.041 0.430 3.844
C2 #2 H1 #11 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #3 N2 #5 1 67 0 1.469 1.459 0.010 0.030 4.188
C3 #3 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 H3 #13 1 5 0 1.096 1.093 0.003 0.004 4.766
N1 #4 H4 #14 34 36 0 1.045 1.028 0.017 0.117 6.163
N1 #4 H5 #15 34 36 0 1.033 1.028 0.005 0.010 6.163
N1 #4 H6 #16 34 36 0 1.021 1.028 -0.007 0.019 6.163
N2 #5 N3 #6 67 9 0 1.275 1.258 0.017 0.137 6.752
N2 #5 O3 #9 67 32 0 1.284 1.269 0.015 0.130 7.926
N3 #6 O4 #10 9 6 0 1.406 1.395 0.011 0.036 4.491
O4 #10 H7 #17 6 21 0 0.974 0.972 0.002 0.003 7.794
TOTAL BOND STRAIN ENERGY = 1.4581
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 110.026 114.689 -4.663 0.595 1.209
C2 C1 #1 O2 1 41 32 0 116.884 114.689 2.195 0.126 1.209
O1 C1 #1 O2 32 41 32 0 133.090 130.600 2.490 0.158 1.181
C1 C2 #2 C3 41 1 1 0 103.836 98.422 5.414 0.204 0.330
C1 C2 #2 N1 41 1 34 0 109.533 112.238 -2.705 0.171 1.048
C1 C2 #2 H1 41 1 5 0 112.375 108.904 3.471 0.135 0.525
C3 C2 #2 N1 1 1 34 0 110.986 106.493 4.493 0.505 1.179
C3 C2 #2 H1 1 1 5 0 113.305 110.549 2.756 0.104 0.636
N1 C2 #2 H1 34 1 5 0 106.833 106.224 0.609 0.007 0.872
C2 C3 #3 N2 1 1 67 0 106.664 104.557 2.107 0.117 1.216
C2 C3 #3 H2 1 1 5 0 112.410 110.549 1.861 0.048 0.636
C2 C3 #3 H3 1 1 5 0 112.758 110.549 2.209 0.067 0.636
N2 C3 #3 H2 67 1 5 0 108.983 106.474 2.509 0.099 0.732
N2 C3 #3 H3 67 1 5 0 107.384 106.474 0.910 0.013 0.732
H2 C3 #3 H3 5 1 5 0 108.457 108.836 -0.379 0.002 0.516
C2 N1 #4 H4 1 34 36 0 102.794 111.206 -8.412 0.946 0.576
C2 N1 #4 H5 1 34 36 0 112.816 111.206 1.610 0.032 0.576
C2 N1 #4 H6 1 34 36 0 111.320 111.206 0.114 0.000 0.576
H4 N1 #4 H5 36 34 36 0 112.207 107.787 4.420 0.240 0.578
H4 N1 #4 H6 36 34 36 0 104.853 107.787 -2.934 0.111 0.578
H5 N1 #4 H6 36 34 36 0 112.197 107.787 4.410 0.239 0.578
C3 N2 #5 N3 1 67 9 0 115.795 115.581 0.214 0.001 1.178
C3 N2 #5 O3 1 67 32 0 117.114 119.589 -2.475 0.168 1.233
N3 N2 #5 O3 9 67 32 0 127.083 125.531 1.552 0.069 1.325
N2 N3 #6 O4 67 9 6 0 109.296 105.043 4.253 0.690 1.794
N3 O4 #10 H7 9 6 21 0 102.615 101.592 1.023 0.025 1.115
TOTAL ANGLE STRAIN ENERGY = 4.8738
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 O1 1 41 32 0 110.026 -4.663 0.034 -0.201 0.503
O1 C1 #1 C2 32 41 1 0 110.026 -4.663 0.011 -0.120 0.943
C2 C1 #1 O2 1 41 32 0 116.884 2.195 0.034 0.095 0.503
O2 C1 #1 C2 32 41 1 0 116.884 2.195 -0.012 -0.062 0.943
O1 C1 #1 O2 32 41 32 0 133.090 2.490 0.011 0.044 0.652
O2 C1 #1 O1 32 41 32 0 133.090 2.490 -0.012 -0.049 0.652
C1 C2 #2 C3 41 1 1 0 103.836 5.414 0.034 0.024 0.051
C3 C2 #2 C1 1 1 41 0 103.836 5.414 0.013 0.022 0.122
C1 C2 #2 N1 41 1 34 0 109.533 -2.705 0.034 -0.070 0.300
N1 C2 #2 C1 34 1 41 0 109.533 -2.705 0.041 -0.084 0.300
C1 C2 #2 H1 41 1 5 0 112.375 3.471 0.034 0.035 0.118
H1 C2 #2 C1 5 1 41 0 112.375 3.471 0.001 0.001 0.093
C3 C2 #2 N1 1 1 34 0 110.986 4.493 0.013 0.035 0.236
N1 C2 #2 C3 34 1 1 0 110.986 4.493 0.041 0.202 0.436
C3 C2 #2 H1 1 1 5 0 113.305 2.756 0.013 0.021 0.227
H1 C2 #2 C3 5 1 1 0 113.305 2.756 0.001 0.001 0.070
N1 C2 #2 H1 34 1 5 0 106.833 0.609 0.041 0.021 0.342
H1 C2 #2 N1 5 1 34 0 106.833 0.609 0.001 0.000 -0.003
C2 C3 #3 N2 1 1 67 0 106.664 2.107 0.013 0.021 0.300
N2 C3 #3 C2 67 1 1 0 106.664 2.107 0.010 0.016 0.300
C2 C3 #3 H2 1 1 5 0 112.410 1.861 0.013 0.014 0.227
H2 C3 #3 C2 5 1 1 0 112.410 1.861 0.003 0.001 0.070
C2 C3 #3 H3 1 1 5 0 112.758 2.209 0.013 0.017 0.227
H3 C3 #3 C2 5 1 1 0 112.758 2.209 0.003 0.001 0.070
N2 C3 #3 H2 67 1 5 0 108.983 2.509 0.010 0.019 0.300
H2 C3 #3 N2 5 1 67 0 108.983 2.509 0.003 0.002 0.100
N2 C3 #3 H3 67 1 5 0 107.384 0.910 0.010 0.007 0.300
H3 C3 #3 N2 5 1 67 0 107.384 0.910 0.003 0.001 0.100
H2 C3 #3 H3 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
H3 C3 #3 H2 5 1 5 0 108.457 -0.379 0.003 0.000 0.115
C2 N1 #4 H4 1 34 36 0 102.794 -8.412 0.041 -0.139 0.160
H4 N1 #4 C2 36 34 1 0 102.794 -8.412 0.017 0.003 -0.009
C2 N1 #4 H5 1 34 36 0 112.816 1.610 0.041 0.027 0.160
H5 N1 #4 C2 36 34 1 0 112.816 1.610 0.005 0.000 -0.009
C2 N1 #4 H6 1 34 36 0 111.320 0.114 0.041 0.002 0.160
H6 N1 #4 C2 36 34 1 0 111.320 0.114 -0.007 0.000 -0.009
H4 N1 #4 H5 36 34 36 0 112.207 4.420 0.017 0.016 0.087
H5 N1 #4 H4 36 34 36 0 112.207 4.420 0.005 0.005 0.087
H4 N1 #4 H6 36 34 36 0 104.853 -2.934 0.017 -0.011 0.087
H6 N1 #4 H4 36 34 36 0 104.853 -2.934 -0.007 0.004 0.087
H5 N1 #4 H6 36 34 36 0 112.197 4.410 0.005 0.005 0.087
H6 N1 #4 H5 36 34 36 0 112.197 4.410 -0.007 -0.006 0.087
C3 N2 #5 N3 1 67 9 0 115.795 0.214 0.010 0.002 0.300
N3 N2 #5 C3 9 67 1 0 115.795 0.214 0.017 0.003 0.300
C3 N2 #5 O3 1 67 32 0 117.114 -2.475 0.010 -0.019 0.300
O3 N2 #5 C3 32 67 1 0 117.114 -2.475 0.015 -0.029 0.300
N3 N2 #5 O3 9 67 32 0 127.083 1.552 0.017 0.020 0.300
O3 N2 #5 N3 32 67 9 0 127.083 1.552 0.015 0.018 0.300
N2 N3 #6 O4 67 9 6 0 109.296 4.253 0.017 0.055 0.300
O4 N3 #6 N2 6 9 67 0 109.296 4.253 0.011 0.034 0.300
N3 O4 #10 H7 9 6 21 0 102.615 1.023 0.011 0.008 0.300
H7 O4 #10 N3 21 6 9 0 102.615 1.023 0.002 0.001 0.100
TOTAL STRETCH-BEND STRAIN ENERGY = 0.0108
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 O1 O2 #8 1 41 32 32 -0.158 0.000 0.178
C2 C1 O2 O1 #7 1 41 32 32 0.167 0.000 0.178
O1 C1 O2 C2 #2 32 41 32 1 -0.203 0.000 0.178
C3 N2 N3 O3 #9 1 67 9 32 -0.878 0.001 0.070
C3 N2 O3 N3 #6 1 67 32 9 0.888 0.001 0.070
N3 N2 O3 C3 #3 9 67 32 1 -0.991 0.002 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0043
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 N2 41 1 1 67 0 177.085 0.002 0.000 0.000 0.300
C1 C2 #2 C3 #3 H2 41 1 1 5 0 57.697 -0.001 0.000 0.000 -0.141
C1 C2 #2 C3 #3 H3 41 1 1 5 0 -65.285 -0.003 0.000 0.000 -0.141
C1 C2 #2 N1 #4 H4 41 1 34 36 0 25.259 0.156 0.000 0.000 0.250
C1 C2 #2 N1 #4 H5 41 1 34 36 0 146.325 0.149 0.000 0.000 0.250
C1 C2 #2 N1 #4 H6 41 1 34 36 0 -86.506 0.102 0.000 0.000 0.250
C2 C3 #3 N2 #5 N3 1 1 67 9 0 -118.870 0.000 0.000 0.000 0.000
C2 C3 #3 N2 #5 O3 1 1 67 32 0 60.143 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 O1 1 1 41 32 0 107.588 1.148 0.000 1.263 0.000
C3 C2 #2 C1 #1 O2 1 1 41 32 0 -72.590 1.150 0.000 1.263 0.000
C3 C2 #2 N1 #4 H4 1 1 34 36 0 -88.811 0.088 0.000 0.000 0.187
C3 C2 #2 N1 #4 H5 1 1 34 36 0 32.254 0.082 0.000 0.000 0.187
C3 C2 #2 N1 #4 H6 1 1 34 36 0 159.423 0.049 0.000 0.000 0.187
C3 N2 #5 N3 #6 O4 1 67 9 6 0 178.857 0.005 0.000 12.000 0.000
N1 C2 #2 C1 #1 O1 34 1 41 32 0 -11.016 0.022 0.000 0.600 0.000
N1 C2 #2 C1 #1 O2 34 1 41 32 0 168.807 0.023 0.000 0.600 0.000
N1 C2 #2 C3 #3 N2 34 1 1 67 0 -65.316 0.006 0.000 0.000 0.300
N1 C2 #2 C3 #3 H2 34 1 1 5 0 175.296 0.002 0.692 -0.530 0.278
N1 C2 #2 C3 #3 H3 34 1 1 5 0 52.314 0.237 0.692 -0.530 0.278
N2 C3 #3 C2 #2 H1 67 1 1 5 0 54.879 0.005 0.000 0.000 0.300
N2 N3 #6 O4 #10 H7 67 9 6 21 0 177.229 0.008 0.000 3.600 0.000
N3 N2 #5 C3 #3 H2 9 67 1 5 0 2.717 0.000 0.000 0.000 0.000
N3 N2 #5 C3 #3 H3 9 67 1 5 0 120.009 0.000 0.000 0.000 0.000
O1 C1 #1 C2 #2 H1 32 41 1 5 0 -129.592 -0.099 0.000 0.000 -0.106
O2 C1 #1 C2 #2 H1 32 41 1 5 0 50.230 -0.007 0.000 0.000 -0.106
O3 N2 #5 C3 #3 H2 32 67 1 5 0 -178.269 0.000 0.000 0.000 0.000
O3 N2 #5 C3 #3 H3 32 67 1 5 0 -60.977 0.000 0.000 0.000 0.000
O3 N2 #5 N3 #6 O4 32 67 9 6 0 -0.043 0.000 0.000 12.000 0.000
H1 C2 #2 C3 #3 H2 5 1 1 5 0 -64.509 -0.922 0.284 -1.386 0.314
H1 C2 #2 C3 #3 H3 5 1 1 5 0 172.510 -0.010 0.284 -1.386 0.314
H1 C2 #2 N1 #4 H4 5 1 34 36 0 147.219 0.148 0.000 0.000 0.259
H1 C2 #2 N1 #4 H5 5 1 34 36 0 -91.715 0.141 0.000 0.000 0.259
H1 C2 #2 N1 #4 H6 5 1 34 36 0 35.454 0.093 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 2.5737
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-21.992 17.281 33.127 -15.846 -41.847 2.574
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #5 C1 #1 3.713 -0.061 0.136 -0.196 44.430 3.915 0.069
N2 #5 N1 #4 2.918 1.031 1.922 -0.891 -53.039 3.866 0.072
N3 #6 C2 #2 3.333 0.066 0.431 -0.364 -7.891 3.867 0.069
N3 #6 N1 #4 4.096 -0.063 0.031 -0.094 18.448 3.841 0.072
O1 #7 C3 #3 3.189 0.148 0.576 -0.428 -6.852 3.795 0.069
O1 #7 N1 #4 2.512 4.187 6.150 -1.963 74.620 3.767 0.072
O2 #8 C3 #3 2.924 0.740 1.487 -0.747 -7.460 3.795 0.069
O2 #8 N1 #4 3.644 -0.069 0.110 -0.179 51.755 3.767 0.072
O2 #8 N2 #5 4.240 -0.050 0.014 -0.064 -51.628 3.738 0.073
O3 #9 C1 #1 4.249 -0.051 0.017 -0.068 -44.304 3.823 0.068
O3 #9 C2 #2 2.824 1.189 2.124 -0.935 -21.777 3.795 0.069
O3 #9 N1 #4 2.628 2.642 4.117 -1.474 66.949 3.767 0.072
O4 #10 C3 #3 3.561 -0.057 0.140 -0.198 -2.301 3.771 0.068
O4 #10 O3 #9 2.532 2.478 3.930 -1.452 20.576 3.590 0.076
H1 #11 N2 #5 2.647 0.469 0.859 -0.390 0.000 3.526 0.030
H1 #11 N3 #6 3.298 -0.027 0.063 -0.090 0.000 3.489 0.031
H1 #11 O1 #7 3.120 -0.023 0.090 -0.113 0.000 3.368 0.034
H1 #11 O2 #8 2.683 0.219 0.520 -0.301 0.000 3.368 0.034
H1 #11 O3 #9 3.113 -0.023 0.092 -0.115 0.000 3.368 0.034
H2 #12 C1 #1 2.642 0.630 1.061 -0.431 0.000 3.633 0.027
H2 #12 N1 #4 3.476 -0.029 0.041 -0.070 0.000 3.563 0.030
H2 #12 N3 #6 2.384 1.422 2.150 -0.728 0.000 3.489 0.031
H2 #12 O1 #7 3.646 -0.029 0.012 -0.041 0.000 3.368 0.034
H2 #12 O2 #8 2.655 0.261 0.583 -0.322 0.000 3.368 0.034
H2 #12 O3 #9 3.250 -0.033 0.054 -0.087 0.000 3.368 0.034
H2 #12 H1 #11 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H3 #13 C1 #1 2.713 0.453 0.816 -0.364 0.000 3.633 0.027
H3 #13 N1 #4 2.736 0.336 0.665 -0.329 0.000 3.563 0.030
H3 #13 N3 #6 3.024 0.023 0.182 -0.158 0.000 3.489 0.031
H3 #13 O1 #7 3.117 -0.023 0.091 -0.114 0.000 3.368 0.034
H3 #13 O2 #8 3.369 -0.034 0.034 -0.069 0.000 3.368 0.034
H3 #13 O3 #9 2.630 0.304 0.647 -0.343 0.000 3.368 0.034
H3 #13 H1 #11 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022
H4 #14 C1 #1 2.371 0.862 1.416 -0.554 41.943 3.299 0.033
H4 #14 C3 #3 2.876 0.011 0.166 -0.154 3.792 3.276 0.033
H4 #14 O1 #7 1.882 0.268 0.499 -0.231 -69.605 2.494 0.019
H4 #14 H1 #11 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021
H4 #14 H3 #13 2.760 -0.021 0.024 -0.046 0.000 2.792 0.021
H5 #15 C1 #1 3.358 -0.032 0.026 -0.058 29.797 3.299 0.033
H5 #15 C3 #3 2.592 0.236 0.538 -0.302 4.199 3.276 0.033
H5 #15 N2 #5 2.522 -0.017 0.024 -0.041 43.058 2.582 0.017
H5 #15 O3 #9 1.835 0.370 0.641 -0.272 -50.168 2.494 0.019
H5 #15 H1 #11 2.660 -0.019 0.039 -0.058 0.000 2.792 0.021
H5 #15 H3 #13 2.720 -0.021 0.029 -0.050 0.000 2.792 0.021
H6 #16 C1 #1 2.942 -0.002 0.136 -0.138 33.934 3.299 0.033
H6 #16 C3 #3 3.375 -0.032 0.022 -0.054 3.239 3.276 0.033
H6 #16 H1 #11 2.293 0.076 0.228 -0.152 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2H-BENZOCYCLOBUTEN-1-ONE OXIME 981051411
New Structure Name/Conformational Index: DOXZOF
RING 1 HAS 2 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR4R
C21 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C61 #10 CB H1 #11 HO H2 #12 HC
H2_ #13 HC H3 #14 HC H4 #15 HC H5 #16 HC
H6 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 20
C21 #5 37 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C61 #10 37 H1 #11 21 H2 #12 5
H2_ #13 5 H3 #14 5 H4 #15 5 H5 #16 5
H6 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C21 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C61 #10 0.000 H1 #11 0.000 H2 #12 0.000
H2_ #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000
H6 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.311 C2 #4 0.161
C21 #5 -0.108 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C61 #10 0.086 H1 #11 0.400 H2 #12 0.000
H2_ #13 0.000 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150
H6 #17 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.56068
Bond Stretching 1.60707
Angle Bending 25.23738
Out-of-Plane Bending 0.00000
Stretch-Bend -1.22570
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds -0.30551
Total Torsion -0.30551
Nonbonded
vdW Repulsion 29.12225
vdW Attraction -13.71677
Net vdW 15.40548
Electrostatic 24.84195
RMS gradient = 2.23E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #2 6 9 0 1.399 1.395 0.004 0.006 4.491
O1 #1 H1 #11 6 21 0 0.975 0.972 0.003 0.006 7.794
N1 #2 C1 #3 9 3 0 1.285 1.290 -0.005 0.021 10.077
C1 #3 C2 #4 3 20 0 1.538 1.530 0.008 0.015 3.298
C1 #3 C61 #10 3 37 1 1.423 1.457 -0.034 0.389 4.488
C2 #4 C21 #5 20 37 0 1.511 1.516 -0.005 0.006 3.740
C2 #4 H2 #12 20 5 0 1.094 1.093 0.001 0.000 4.852
C2 #4 H2_ #13 20 5 0 1.094 1.093 0.001 0.000 4.852
C21 #5 C3 #6 37 37 0 1.372 1.374 -0.002 0.001 5.573
C21 #5 C61 #10 37 37 0 1.378 1.374 0.004 0.006 5.573
C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.308 5.573
C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #7 C5 #8 37 37 0 1.415 1.374 0.041 0.634 5.573
C4 #7 H4 #15 37 5 0 1.089 1.084 0.005 0.008 5.306
C5 #8 C6 #9 37 37 0 1.396 1.374 0.022 0.186 5.573
C5 #8 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #9 C61 #10 37 37 0 1.368 1.374 -0.006 0.014 5.573
C6 #9 H6 #17 37 5 0 1.082 1.084 -0.002 0.001 5.306
TOTAL BOND STRAIN ENERGY = 1.6071
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.216 101.592 0.624 0.009 1.115
O1 N1 #2 C1 6 9 3 0 110.273 106.872 3.401 0.391 1.579
N1 C1 #3 C2 9 3 20 0 131.870 120.437 11.433 2.508 0.951
N1 C1 #3 C61 9 3 37 1 137.327 119.569 17.758 6.038 0.997
C2 C1 #3 C61 20 3 37 7 90.803 89.733 1.070 0.032 1.282
C1 C2 #4 C21 3 20 37 4 83.072 85.619 -2.547 0.200 1.382
C1 C2 #4 H2 3 20 5 0 114.028 112.989 1.039 0.015 0.624
C1 C2 #4 H2_ 3 20 5 0 114.028 112.989 1.039 0.015 0.624
C21 C2 #4 H2 37 20 5 0 116.830 115.670 1.160 0.016 0.552
C21 C2 #4 H2_ 37 20 5 0 116.828 115.670 1.158 0.016 0.552
H2 C2 #4 H2_ 5 20 5 0 109.882 109.107 0.775 0.006 0.439
C2 C21 #5 C3 20 37 37 0 145.800 129.614 16.186 3.790 0.744
C2 C21 #5 C61 20 37 37 4 93.731 93.425 0.306 0.002 1.217
C3 C21 #5 C61 37 37 37 0 120.469 119.977 0.492 0.004 0.669
C21 C3 #6 C4 37 37 37 0 117.002 119.977 -2.975 0.133 0.669
C21 C3 #6 H3 37 37 5 0 121.723 120.571 1.152 0.016 0.563
C4 C3 #6 H3 37 37 5 0 121.276 120.571 0.705 0.006 0.563
C3 C4 #7 C5 37 37 37 0 121.293 119.977 1.316 0.025 0.669
C3 C4 #7 H4 37 37 5 0 119.509 120.571 -1.062 0.014 0.563
C5 C4 #7 H4 37 37 5 0 119.198 120.571 -1.373 0.023 0.563
C4 C5 #8 C6 37 37 37 0 120.820 119.977 0.843 0.010 0.669
C4 C5 #8 H5 37 37 5 0 119.430 120.571 -1.141 0.016 0.563
C6 C5 #8 H5 37 37 5 0 119.750 120.571 -0.821 0.008 0.563
C5 C6 #9 C61 37 37 37 0 115.412 119.977 -4.565 0.315 0.669
C5 C6 #9 H6 37 37 5 0 122.582 120.571 2.011 0.049 0.563
C61 C6 #9 H6 37 37 5 0 122.006 120.571 1.435 0.025 0.563
C1 C61 #10 C21 3 37 37 7 92.394 90.784 1.610 0.074 1.320
C1 C61 #10 C6 3 37 37 1 142.602 114.475 28.127 11.122 0.798
C21 C61 #10 C6 37 37 37 0 125.004 119.977 5.027 0.358 0.669
TOTAL ANGLE STRAIN ENERGY = 25.2374
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.216 0.624 0.004 0.002 0.300
H1 O1 #1 N1 21 6 9 0 102.216 0.624 0.003 0.001 0.100
O1 N1 #2 C1 6 9 3 0 110.273 3.401 0.004 0.011 0.300
C1 N1 #2 O1 3 9 6 0 110.273 3.401 -0.005 -0.014 0.300
N1 C1 #3 C2 9 3 20 0 131.870 11.433 -0.005 -0.046 0.300
C2 C1 #3 N1 20 3 9 0 131.870 11.433 0.008 0.069 0.300
N1 C1 #3 C61 9 3 37 2 137.327 17.758 -0.005 -0.071 0.300
C61 C1 #3 N1 37 3 9 2 137.327 17.758 -0.034 -0.449 0.300
C2 C1 #3 C61 20 3 37 10 90.803 1.070 0.008 0.006 0.300
C61 C1 #3 C2 37 3 20 10 90.803 1.070 -0.034 -0.027 0.300
C1 C2 #4 C21 3 20 37 4 83.072 -2.547 0.008 -0.015 0.300
C21 C2 #4 C1 37 20 3 4 83.072 -2.547 -0.005 0.009 0.300
C1 C2 #4 H2 3 20 5 0 114.028 1.039 0.008 -0.001 -0.049
H2 C2 #4 C1 5 20 3 0 114.028 1.039 0.001 0.000 0.171
C1 C2 #4 H2_ 3 20 5 0 114.028 1.039 0.008 -0.001 -0.049
H2_ C2 #4 C1 5 20 3 0 114.028 1.039 0.001 0.000 0.171
C21 C2 #4 H2 37 20 5 0 116.830 1.160 -0.005 -0.004 0.300
H2 C2 #4 C21 5 20 37 0 116.830 1.160 0.001 0.000 0.100
C21 C2 #4 H2_ 37 20 5 0 116.828 1.158 -0.005 -0.004 0.300
H2_ C2 #4 C21 5 20 37 0 116.828 1.158 0.001 0.000 0.100
H2 C2 #4 H2_ 5 20 5 0 109.882 0.775 0.001 0.000 0.182
H2_ C2 #4 H2 5 20 5 0 109.882 0.775 0.001 0.000 0.182
C2 C21 #5 C3 20 37 37 0 145.800 16.186 -0.005 -0.059 0.300
C3 C21 #5 C2 37 37 20 0 145.800 16.186 -0.002 -0.021 0.300
C2 C21 #5 C61 20 37 37 4 93.731 0.306 -0.005 -0.001 0.300
C61 C21 #5 C2 37 37 20 4 93.731 0.306 0.004 0.001 0.300
C3 C21 #5 C61 37 37 37 0 120.469 0.492 -0.002 0.001 -0.411
C61 C21 #5 C3 37 37 37 0 120.469 0.492 0.004 -0.002 -0.411
C21 C3 #6 C4 37 37 37 0 117.002 -2.975 -0.002 -0.005 -0.411
C4 C3 #6 C21 37 37 37 0 117.002 -2.975 0.029 0.088 -0.411
C21 C3 #6 H3 37 37 5 0 121.723 1.152 -0.002 -0.001 0.250
H3 C3 #6 C21 5 37 37 0 121.723 1.152 0.000 0.000 0.279
C4 C3 #6 H3 37 37 5 0 121.276 0.705 0.029 0.013 0.250
H3 C3 #6 C4 5 37 37 0 121.276 0.705 0.000 0.000 0.279
C3 C4 #7 C5 37 37 37 0 121.293 1.316 0.029 -0.039 -0.411
C5 C4 #7 C3 37 37 37 0 121.293 1.316 0.041 -0.056 -0.411
C3 C4 #7 H4 37 37 5 0 119.509 -1.062 0.029 -0.019 0.250
H4 C4 #7 C3 5 37 37 0 119.509 -1.062 0.005 -0.003 0.279
C5 C4 #7 H4 37 37 5 0 119.198 -1.373 0.041 -0.036 0.250
H4 C4 #7 C5 5 37 37 0 119.198 -1.373 0.005 -0.004 0.279
C4 C5 #8 C6 37 37 37 0 120.820 0.843 0.041 -0.036 -0.411
C6 C5 #8 C4 37 37 37 0 120.820 0.843 0.022 -0.019 -0.411
C4 C5 #8 H5 37 37 5 0 119.430 -1.141 0.041 -0.030 0.250
H5 C5 #8 C4 5 37 37 0 119.430 -1.141 0.004 -0.003 0.279
C6 C5 #8 H5 37 37 5 0 119.750 -0.821 0.022 -0.011 0.250
H5 C5 #8 C6 5 37 37 0 119.750 -0.821 0.004 -0.002 0.279
C5 C6 #9 C61 37 37 37 0 115.412 -4.565 0.022 0.104 -0.411
C61 C6 #9 C5 37 37 37 0 115.412 -4.565 -0.006 -0.027 -0.411
C5 C6 #9 H6 37 37 5 0 122.582 2.011 0.022 0.028 0.250
H6 C6 #9 C5 5 37 37 0 122.582 2.011 -0.002 -0.003 0.279
C61 C6 #9 H6 37 37 5 0 122.006 1.435 -0.006 -0.005 0.250
H6 C6 #9 C61 5 37 37 0 122.006 1.435 -0.002 -0.002 0.279
C1 C61 #10 C21 3 37 37 9 92.394 1.610 -0.034 -0.041 0.300
C21 C61 #10 C1 37 37 3 9 92.394 1.610 0.004 0.005 0.300
C1 C61 #10 C6 3 37 37 1 142.602 28.127 -0.034 -0.425 0.179
C6 C61 #10 C1 37 37 3 1 142.602 28.127 -0.006 -0.089 0.217
C21 C61 #10 C6 37 37 37 0 125.004 5.027 0.004 -0.020 -0.411
C6 C61 #10 C21 37 37 37 0 125.004 5.027 -0.006 0.030 -0.411
TOTAL STRETCH-BEND STRAIN ENERGY = -1.2257
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C61 #10 9 3 20 37 0.000 0.000 0.130
N1 C1 C61 C2 #4 9 3 37 20 0.000 0.000 0.130
C2 C1 C61 N1 #2 20 3 37 9 0.000 0.000 0.130
C2 C21 C3 C61 #10 20 37 37 37 0.000 0.000 0.035
C2 C21 C61 C3 #6 20 37 37 37 0.000 0.000 0.035
C3 C21 C61 C2 #4 37 37 37 20 0.000 0.000 0.035
C21 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015
C21 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015
C4 C3 H3 C21 #5 37 37 5 37 0.000 0.000 0.015
C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C61 H6 #17 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C61 #10 37 37 5 37 0.000 0.000 0.015
C61 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015
C1 C61 C21 C6 #9 3 37 37 37 0.000 0.000 0.027
C1 C61 C6 C21 #5 3 37 37 37 0.000 0.000 0.027
C21 C61 C6 C1 #3 37 37 37 3 0.000 0.000 0.027
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #2 C1 #3 C2 6 9 3 20 0 -179.997 0.000 0.000 16.000 0.000
O1 N1 #2 C1 #3 C61 6 9 3 37 0 -0.014 0.000 0.000 16.000 0.000
N1 C1 #3 C2 #4 C21 9 3 20 37 0 179.991 0.000 0.000 0.000 -0.300
N1 C1 #3 C2 #4 H2 9 3 20 5 0 -63.673 -0.003 0.000 0.000 -0.300
N1 C1 #3 C2 #4 H2_ 9 3 20 5 0 63.657 -0.003 0.000 0.000 -0.300
N1 C1 #3 C61 #10 C21 9 3 37 37 1 -179.990 0.000 0.000 2.500 0.000
N1 C1 #3 C61 #10 C6 9 3 37 37 1 0.019 0.000 0.000 2.500 0.000
C1 N1 #2 O1 #1 H1 3 9 6 21 0 -179.991 0.000 0.000 3.600 0.000
C1 C2 #4 C21 #5 C3 3 20 37 37 0 179.996 0.000 0.000 0.000 0.000
C1 C2 #4 C21 #5 C61 3 20 37 37 4 -0.002 0.000 0.000 0.000 0.000
C1 C61 #10 C21 #5 C2 3 37 37 20 4 0.002 0.000 0.000 6.000 0.000
C1 C61 #10 C21 #5 C3 3 37 37 37 0 -179.997 0.000 0.000 7.000 0.000
C1 C61 #10 C6 #9 C5 3 37 37 37 0 179.995 0.000 0.000 7.000 0.000
C1 C61 #10 C6 #9 H6 3 37 37 5 0 -0.012 0.000 0.000 7.000 0.000
C2 C1 #3 C61 #10 C21 20 3 37 37 4 -0.002 0.000 0.000 1.800 0.000
C2 C1 #3 C61 #10 C6 20 3 37 37 1 -179.994 0.000 0.000 2.500 0.000
C2 C21 #5 C3 #6 C4 20 37 37 37 0 -179.996 0.000 0.000 7.000 0.000
C2 C21 #5 C3 #6 H3 20 37 37 5 0 0.003 0.000 0.000 7.000 0.000
C2 C21 #5 C61 #10 C6 20 37 37 37 0 179.996 0.000 0.000 7.000 0.000
C21 C2 #4 C1 #3 C61 37 20 3 37 4 0.002 -0.300 0.000 0.000 -0.300
C21 C3 #6 C4 #7 C5 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
C21 C3 #6 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C21 C61 #10 C6 #9 C5 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000
C21 C61 #10 C6 #9 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C3 C21 #5 C2 #4 H2 37 37 20 5 0 66.531 0.000 0.000 0.000 0.000
C3 C21 #5 C2 #4 H2_ 37 37 20 5 0 -66.538 0.000 0.000 0.000 0.000
C3 C21 #5 C61 #10 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.008 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C4 C3 #6 C21 #5 C61 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C61 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C61 C1 #3 C2 #4 H2 37 3 20 5 2 116.338 0.000 0.000 0.000 0.000
C61 C1 #3 C2 #4 H2_ 37 3 20 5 2 -116.331 0.000 0.000 0.000 0.000
C61 C21 #5 C2 #4 H2 37 37 20 5 0 -113.467 0.000 0.000 0.000 0.000
C61 C21 #5 C2 #4 H2_ 37 37 20 5 0 113.463 0.000 0.000 0.000 0.000
C61 C21 #5 C3 #6 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C61 C6 #9 C5 #8 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H3 C3 #6 C4 #7 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.3055
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
40.247 15.405 29.122 -13.717 24.842 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 O1 #1 3.723 -0.068 0.080 -0.148 -3.582 3.771 0.068
C21 #5 O1 #1 4.015 -0.062 0.049 -0.110 2.973 3.936 0.063
C21 #5 N1 #2 3.307 0.228 0.696 -0.469 4.111 4.015 0.066
C3 #6 C1 #3 3.367 0.237 0.715 -0.478 -3.398 4.095 0.067
C4 #7 C1 #3 4.031 -0.067 0.082 -0.148 -3.794 4.095 0.067
C4 #7 C2 #4 3.876 -0.059 0.125 -0.184 -1.532 4.075 0.067
C5 #8 C1 #3 3.757 -0.038 0.197 -0.235 -3.050 4.095 0.067
C5 #8 C2 #4 4.152 -0.065 0.052 -0.118 -1.909 4.075 0.067
C5 #8 C21 #5 2.761 4.453 6.454 -2.001 1.435 4.193 0.068
C6 #9 O1 #1 3.212 0.259 0.729 -0.470 5.147 3.936 0.063
C6 #9 N1 #2 3.455 0.068 0.421 -0.353 5.468 4.015 0.066
C6 #9 C2 #4 3.467 0.101 0.481 -0.380 -1.710 4.075 0.067
C6 #9 C3 #6 2.859 3.158 4.761 -1.603 1.926 4.193 0.068
C61 #10 O1 #1 2.837 1.592 2.631 -1.040 -2.506 3.936 0.063
C61 #10 C4 #7 2.708 5.320 7.578 -2.259 -1.167 4.193 0.068
H1 #11 C1 #3 2.977 -0.010 0.118 -0.128 10.228 3.299 0.033
H2 #12 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031
H2 #12 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025
H2 #12 C61 #10 2.881 0.323 0.615 -0.292 0.000 3.793 0.025
H2_ #13 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031
H2_ #13 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025
H2_ #13 C61 #10 2.881 0.324 0.616 -0.292 0.000 3.793 0.025
H3 #14 C2 #4 3.193 0.002 0.124 -0.122 1.855 3.599 0.028
H3 #14 C5 #8 3.443 -0.010 0.082 -0.092 -1.604 3.793 0.025
H3 #14 C6 #9 3.943 -0.023 0.015 -0.038 -1.871 3.793 0.025
H3 #14 C61 #10 3.380 -0.001 0.103 -0.104 0.939 3.793 0.025
H4 #15 C21 #5 3.357 0.003 0.112 -0.109 -1.184 3.793 0.025
H4 #15 C6 #9 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H4 #15 C61 #10 3.797 -0.025 0.024 -0.049 1.116 3.793 0.025
H4 #15 H3 #14 2.502 0.044 0.175 -0.132 2.196 2.970 0.022
H5 #16 C21 #5 3.848 -0.024 0.020 -0.045 -1.380 3.793 0.025
H5 #16 C3 #6 3.432 -0.009 0.086 -0.094 -1.609 3.793 0.025
H5 #16 C61 #10 3.335 0.007 0.121 -0.114 0.951 3.793 0.025
H5 #16 H4 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H6 #17 O1 #1 2.832 0.052 0.252 -0.201 -5.825 3.325 0.035
H6 #17 N1 #2 3.510 -0.031 0.029 -0.060 -7.178 3.489 0.031
H6 #17 C1 #3 3.073 0.050 0.213 -0.163 3.718 3.633 0.027
H6 #17 C21 #5 3.413 -0.006 0.092 -0.098 -1.165 3.793 0.025
H6 #17 C3 #6 3.941 -0.023 0.015 -0.038 -1.872 3.793 0.025
H6 #17 C4 #7 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025
H6 #17 H5 #16 2.519 0.036 0.162 -0.126 2.182 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE 981051411
New Structure Name/Conformational Index: DOZFON
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
F1 #1 F F2 #2 F O1 #3 O=CN O2 #4 O2N
O3 #5 O2N N1 #6 NC=O N2 #7 NR+ N3 #8 NO2
C1 #9 C=ON C2 #10 CR C3 #11 CR C4 #12 CR
H2 #13 HNR+ H31 #14 HC H32 #15 HC H33 #16 HC
H41 #17 HC H42 #18 HC H43 #19 HC H1 #20 HNCO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
F1 #1 11 F2 #2 11 O1 #3 7 O2 #4 32
O3 #5 32 N1 #6 10 N2 #7 34 N3 #8 45
C1 #9 3 C2 #10 1 C3 #11 1 C4 #12 1
H2 #13 36 H31 #14 5 H32 #15 5 H33 #16 5
H41 #17 5 H42 #18 5 H43 #19 5 H1 #20 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
F1 #1 0.000 F2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 N1 #6 0.000 N2 #7 1.000 N3 #8 0.000
C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000
H2 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
F1 #1 -0.340 F2 #2 -0.340 O1 #3 -0.570 O2 #4 -0.520
O3 #5 -0.520 N1 #6 -0.183 N2 #7 -0.703 N3 #8 0.800
C1 #9 0.569 C2 #10 0.981 C3 #11 0.503 C4 #12 0.503
H2 #13 0.450 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000
H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.370
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 167.54963
Bond Stretching 2.81164
Angle Bending 7.92915
Out-of-Plane Bending -0.81173
Stretch-Bend 1.23432
Bond Torsion
Rotatable Bonds 4.63413
Ring Bonds 0.00000
Total Torsion 4.63413
Nonbonded
vdW Repulsion 27.42861
vdW Attraction -16.44027
Net vdW 10.98834
Electrostatic 140.76379
RMS gradient = 3.13E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
F1 #1 C2 #10 11 1 0 1.363 1.360 0.003 0.003 6.011
F2 #2 C2 #10 11 1 0 1.353 1.360 -0.007 0.019 6.011
O1 #3 C1 #9 7 3 0 1.233 1.222 0.011 0.113 12.950
O2 #4 N3 #8 32 45 0 1.236 1.233 0.003 0.008 9.420
O3 #5 N3 #8 32 45 0 1.247 1.233 0.014 0.135 9.420
N1 #6 N2 #7 10 34 0 1.446 1.375 0.071 1.255 3.960
N1 #6 C1 #9 10 3 0 1.406 1.369 0.037 0.533 5.829
N1 #6 H1 #20 10 28 0 1.027 1.015 0.012 0.068 6.663
N2 #7 C3 #11 34 1 0 1.496 1.480 0.016 0.070 3.844
N2 #7 C4 #12 34 1 0 1.499 1.480 0.019 0.101 3.844
N2 #7 H2 #13 34 36 0 1.045 1.028 0.017 0.125 6.163
N3 #8 C2 #10 45 1 0 1.509 1.480 0.029 0.214 3.844
C1 #9 C2 #10 3 1 0 1.516 1.492 0.024 0.167 4.190
C3 #11 H31 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #11 H32 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H41 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C4 #12 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #12 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.8116
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #6 C1 34 10 3 0 114.346 112.201 2.145 0.124 1.251
N2 N1 #6 H1 34 10 28 0 118.350 113.000 5.350 0.457 0.757
C1 N1 #6 H1 3 10 28 0 120.762 120.277 0.485 0.003 0.575
N1 N2 #7 C3 10 34 1 0 107.615 104.291 3.324 0.328 1.388
N1 N2 #7 C4 10 34 1 0 108.496 104.291 4.205 0.522 1.388
N1 N2 #7 H2 10 34 36 0 107.429 108.000 -0.571 0.006 0.828
C3 N2 #7 C4 1 34 1 0 115.295 112.251 3.044 0.171 0.862
C3 N2 #7 H2 1 34 36 0 108.929 111.206 -2.277 0.066 0.576
C4 N2 #7 H2 1 34 36 0 108.803 111.206 -2.403 0.074 0.576
O2 N3 #8 O3 32 45 32 0 124.928 128.036 -3.108 0.317 1.467
O2 N3 #8 C2 32 45 1 0 119.382 118.182 1.200 0.039 1.260
O3 N3 #8 C2 32 45 1 0 115.675 118.182 -2.507 0.177 1.260
O1 C1 #9 N1 7 3 10 0 119.199 127.152 -7.953 1.327 0.907
O1 C1 #9 C2 7 3 1 0 126.045 124.410 1.635 0.054 0.938
N1 C1 #9 C2 10 3 1 0 114.734 112.735 1.999 0.085 0.984
F1 C2 #10 F2 11 1 11 0 108.671 106.081 2.590 0.237 1.638
F1 C2 #10 N3 11 1 45 0 104.890 100.991 3.899 0.502 1.550
F1 C2 #10 C1 11 1 3 0 112.976 110.328 2.648 0.179 1.189
F2 C2 #10 N3 11 1 45 0 108.216 100.991 7.225 1.684 1.550
F2 C2 #10 C1 11 1 3 0 115.956 110.328 5.628 0.793 1.189
N3 C2 #10 C1 45 1 3 0 105.401 104.281 1.120 0.033 1.221
N2 C3 #11 H31 34 1 5 0 107.657 106.224 1.433 0.039 0.872
N2 C3 #11 H32 34 1 5 0 108.292 106.224 2.068 0.081 0.872
N2 C3 #11 H33 34 1 5 0 108.967 106.224 2.743 0.141 0.872
H31 C3 #11 H32 5 1 5 0 109.933 108.836 1.097 0.013 0.516
H31 C3 #11 H33 5 1 5 0 110.683 108.836 1.847 0.038 0.516
H32 C3 #11 H33 5 1 5 0 111.204 108.836 2.368 0.062 0.516
N2 C4 #12 H41 34 1 5 0 108.943 106.224 2.719 0.139 0.872
N2 C4 #12 H42 34 1 5 0 108.295 106.224 2.071 0.081 0.872
N2 C4 #12 H43 34 1 5 0 107.593 106.224 1.369 0.035 0.872
H41 C4 #12 H42 5 1 5 0 111.232 108.836 2.396 0.064 0.516
H41 C4 #12 H43 5 1 5 0 110.707 108.836 1.871 0.039 0.516
H42 C4 #12 H43 5 1 5 0 109.962 108.836 1.126 0.014 0.516
TOTAL ANGLE STRAIN ENERGY = 7.9292
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #6 C1 34 10 3 0 114.346 2.145 0.071 0.115 0.300
C1 N1 #6 N2 3 10 34 0 114.346 2.145 0.037 0.060 0.300
N2 N1 #6 H1 34 10 28 0 118.350 5.350 0.071 0.287 0.300
H1 N1 #6 N2 28 10 34 0 118.350 5.350 0.012 0.016 0.100
C1 N1 #6 H1 3 10 28 0 120.762 0.485 0.037 0.006 0.137
H1 N1 #6 C1 28 10 3 0 120.762 0.485 0.012 0.001 0.066
N1 N2 #7 C3 10 34 1 0 107.615 3.324 0.071 0.178 0.300
C3 N2 #7 N1 1 34 10 0 107.615 3.324 0.016 0.041 0.300
N1 N2 #7 C4 10 34 1 0 108.496 4.205 0.071 0.226 0.300
C4 N2 #7 N1 1 34 10 0 108.496 4.205 0.019 0.062 0.300
N1 N2 #7 H2 10 34 36 0 107.429 -0.571 0.071 -0.031 0.300
H2 N2 #7 N1 36 34 10 0 107.429 -0.571 0.017 -0.002 0.100
C3 N2 #7 C4 1 34 1 0 115.295 3.044 0.016 0.025 0.202
C4 N2 #7 C3 1 34 1 0 115.295 3.044 0.019 0.030 0.202
C3 N2 #7 H2 1 34 36 0 108.929 -2.277 0.016 -0.015 0.160
H2 N2 #7 C3 36 34 1 0 108.929 -2.277 0.017 0.001 -0.009
C4 N2 #7 H2 1 34 36 0 108.803 -2.403 0.019 -0.019 0.160
H2 N2 #7 C4 36 34 1 0 108.803 -2.403 0.017 0.001 -0.009
O2 N3 #8 O3 32 45 32 0 124.928 -3.108 0.003 -0.008 0.300
O3 N3 #8 O2 32 45 32 0 124.928 -3.108 0.014 -0.034 0.300
O2 N3 #8 C2 32 45 1 0 119.382 1.200 0.003 0.003 0.300
C2 N3 #8 O2 1 45 32 0 119.382 1.200 0.029 0.026 0.300
O3 N3 #8 C2 32 45 1 0 115.675 -2.507 0.014 -0.027 0.300
C2 N3 #8 O3 1 45 32 0 115.675 -2.507 0.029 -0.054 0.300
O1 C1 #9 N1 7 3 10 0 119.199 -7.953 0.011 -0.171 0.771
N1 C1 #9 O1 10 3 7 0 119.199 -7.953 0.037 -0.261 0.353
O1 C1 #9 C2 7 3 1 0 126.045 1.635 0.011 0.039 0.856
C2 C1 #9 O1 1 3 7 0 126.045 1.635 0.024 0.015 0.154
N1 C1 #9 C2 10 3 1 0 114.734 1.999 0.037 0.136 0.732
C2 C1 #9 N1 1 3 10 0 114.734 1.999 0.024 0.027 0.223
F1 C2 #10 F2 11 1 11 0 108.671 2.590 0.003 0.010 0.586
F2 C2 #10 F1 11 1 11 0 108.671 2.590 -0.007 -0.025 0.586
F1 C2 #10 N3 11 1 45 0 104.890 3.899 0.003 0.008 0.300
N3 C2 #10 F1 45 1 11 0 104.890 3.899 0.029 0.084 0.300
F1 C2 #10 C1 11 1 3 0 112.976 2.648 0.003 0.005 0.300
C1 C2 #10 F1 3 1 11 0 112.976 2.648 0.024 0.048 0.300
F2 C2 #10 N3 11 1 45 0 108.216 7.225 -0.007 -0.036 0.300
N3 C2 #10 F2 45 1 11 0 108.216 7.225 0.029 0.156 0.300
F2 C2 #10 C1 11 1 3 0 115.956 5.628 -0.007 -0.028 0.300
C1 C2 #10 F2 3 1 11 0 115.956 5.628 0.024 0.102 0.300
N3 C2 #10 C1 45 1 3 0 105.401 1.120 0.029 0.024 0.300
C1 C2 #10 N3 3 1 45 0 105.401 1.120 0.024 0.020 0.300
N2 C3 #11 H31 34 1 5 0 107.657 1.433 0.016 0.020 0.342
H31 C3 #11 N2 5 1 34 0 107.657 1.433 0.000 0.000 -0.003
N2 C3 #11 H32 34 1 5 0 108.292 2.068 0.016 0.029 0.342
H32 C3 #11 N2 5 1 34 0 108.292 2.068 0.001 0.000 -0.003
N2 C3 #11 H33 34 1 5 0 108.967 2.743 0.016 0.038 0.342
H33 C3 #11 N2 5 1 34 0 108.967 2.743 0.001 0.000 -0.003
H31 C3 #11 H32 5 1 5 0 109.933 1.097 0.000 0.000 0.115
H32 C3 #11 H31 5 1 5 0 109.933 1.097 0.001 0.000 0.115
H31 C3 #11 H33 5 1 5 0 110.683 1.847 0.000 0.000 0.115
H33 C3 #11 H31 5 1 5 0 110.683 1.847 0.001 0.000 0.115
H32 C3 #11 H33 5 1 5 0 111.204 2.368 0.001 0.001 0.115
H33 C3 #11 H32 5 1 5 0 111.204 2.368 0.001 0.001 0.115
N2 C4 #12 H41 34 1 5 0 108.943 2.719 0.019 0.046 0.342
H41 C4 #12 N2 5 1 34 0 108.943 2.719 0.001 0.000 -0.003
N2 C4 #12 H42 34 1 5 0 108.295 2.071 0.019 0.035 0.342
H42 C4 #12 N2 5 1 34 0 108.295 2.071 0.000 0.000 -0.003
N2 C4 #12 H43 34 1 5 0 107.593 1.369 0.019 0.023 0.342
H43 C4 #12 N2 5 1 34 0 107.593 1.369 0.000 0.000 -0.003
H41 C4 #12 H42 5 1 5 0 111.232 2.396 0.001 0.001 0.115
H42 C4 #12 H41 5 1 5 0 111.232 2.396 0.000 0.000 0.115
H41 C4 #12 H43 5 1 5 0 110.707 1.871 0.001 0.000 0.115
H43 C4 #12 H41 5 1 5 0 110.707 1.871 0.000 0.000 0.115
H42 C4 #12 H43 5 1 5 0 109.962 1.126 0.000 0.000 0.115
H43 C4 #12 H42 5 1 5 0 109.962 1.126 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.2343
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #20 34 10 3 28 -24.496 -0.263 -0.020
N2 N1 H1 C1 #9 34 10 28 3 25.420 -0.283 -0.020
C1 N1 H1 N2 #7 3 10 28 34 -26.080 -0.298 -0.020
O2 N3 O3 C2 #10 32 45 32 1 -1.300 0.006 0.150
O2 N3 C2 O3 #5 32 45 1 32 1.224 0.005 0.150
O3 N3 C2 O2 #4 32 45 1 32 -1.183 0.005 0.150
O1 C1 N1 C2 #10 7 3 10 1 1.427 0.006 0.129
O1 C1 C2 N1 #6 7 3 1 10 -1.541 0.007 0.129
N1 C1 C2 O1 #3 10 3 1 7 1.372 0.005 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8117
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
F1 C2 #10 N3 #8 O2 11 1 45 32 0 117.797 0.100 0.000 0.000 0.100
F1 C2 #10 N3 #8 O3 11 1 45 32 0 -63.561 0.001 0.000 0.000 0.100
F1 C2 #10 C1 #9 O1 11 1 3 7 0 -154.230 0.232 0.000 0.400 0.400
F1 C2 #10 C1 #9 N1 11 1 3 10 0 27.467 0.255 0.000 0.400 0.300
F2 C2 #10 N3 #8 O2 11 1 45 32 0 1.933 0.100 0.000 0.000 0.100
F2 C2 #10 N3 #8 O3 11 1 45 32 0 -179.425 0.000 0.000 0.000 0.100
F2 C2 #10 C1 #9 O1 11 1 3 7 0 -27.852 0.310 0.000 0.400 0.400
F2 C2 #10 C1 #9 N1 11 1 3 10 0 153.845 0.198 0.000 0.400 0.300
O1 C1 #9 N1 #6 N2 7 3 10 34 0 -9.438 0.161 0.000 6.000 0.000
O1 C1 #9 N1 #6 H1 7 3 10 28 0 -160.587 0.483 1.435 4.975 -0.454
O1 C1 #9 C2 #10 N3 7 3 1 45 0 91.798 0.618 0.000 0.400 0.400
O2 N3 #8 C2 #10 C1 32 45 1 3 0 -122.718 0.099 0.000 0.000 0.100
O3 N3 #8 C2 #10 C1 32 45 1 3 0 55.924 0.001 0.000 0.000 0.100
N1 N2 #7 C3 #11 H31 10 34 1 5 0 -178.215 0.001 0.000 0.000 0.250
N1 N2 #7 C3 #11 H32 10 34 1 5 0 -59.396 0.000 0.000 0.000 0.250
N1 N2 #7 C3 #11 H33 10 34 1 5 0 61.696 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H41 10 34 1 5 0 -61.521 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H42 10 34 1 5 0 59.593 0.000 0.000 0.000 0.250
N1 N2 #7 C4 #12 H43 10 34 1 5 0 178.413 0.000 0.000 0.000 0.250
N1 C1 #9 C2 #10 N3 10 3 1 45 0 -86.505 0.521 0.000 0.400 0.300
N2 N1 #6 C1 #9 C2 34 10 3 1 0 168.990 0.219 0.000 6.000 0.000
C1 N1 #6 N2 #7 C3 3 10 34 1 0 127.960 0.000 0.000 0.000 0.000
C1 N1 #6 N2 #7 C4 3 10 34 1 0 -106.665 0.000 0.000 0.000 0.000
C1 N1 #6 N2 #7 H2 3 10 34 36 0 10.803 0.000 0.000 0.000 0.000
C2 C1 #9 N1 #6 H1 1 3 10 28 0 17.841 1.328 -0.294 5.805 1.342
C3 N2 #7 N1 #6 H1 1 34 10 28 0 -80.149 0.000 0.000 0.000 0.000
C3 N2 #7 C4 #12 H41 1 34 1 5 0 59.213 0.000 0.000 0.000 0.247
C3 N2 #7 C4 #12 H42 1 34 1 5 0 -179.673 0.000 0.000 0.000 0.247
C3 N2 #7 C4 #12 H43 1 34 1 5 0 -60.854 0.000 0.000 0.000 0.247
C4 N2 #7 N1 #6 H1 1 34 10 28 0 45.227 0.000 0.000 0.000 0.000
C4 N2 #7 C3 #11 H31 1 34 1 5 0 60.573 0.000 0.000 0.000 0.247
C4 N2 #7 C3 #11 H32 1 34 1 5 0 179.392 0.000 0.000 0.000 0.247
C4 N2 #7 C3 #11 H33 1 34 1 5 0 -59.516 0.000 0.000 0.000 0.247
H2 N2 #7 N1 #6 H1 36 34 10 28 0 162.694 0.000 0.000 0.000 0.000
H2 N2 #7 C3 #11 H31 36 34 1 5 0 -62.039 0.001 0.000 0.000 0.259
H2 N2 #7 C3 #11 H32 36 34 1 5 0 56.779 0.002 0.000 0.000 0.259
H2 N2 #7 C3 #11 H33 36 34 1 5 0 177.872 0.001 0.000 0.000 0.259
H2 N2 #7 C4 #12 H41 36 34 1 5 0 -178.107 0.001 0.000 0.000 0.259
H2 N2 #7 C4 #12 H42 36 34 1 5 0 -56.993 0.002 0.000 0.000 0.259
H2 N2 #7 C4 #12 H43 36 34 1 5 0 61.826 0.001 0.000 0.000 0.259
TOTAL TORSION STRAIN ENERGY = 4.6341
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
156.386 10.988 27.429 -16.440 140.764 4.634
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 F1 #1 3.537 -0.059 0.027 -0.086 13.454 3.287 0.070
O1 #3 F2 #2 2.892 0.020 0.341 -0.321 16.408 3.287 0.070
O2 #4 F1 #1 3.209 -0.058 0.124 -0.183 13.512 3.374 0.066
O2 #4 F2 #2 2.547 0.939 1.752 -0.813 16.954 3.374 0.066
O2 #4 O1 #3 3.873 -0.062 0.025 -0.087 25.088 3.559 0.076
O3 #5 F1 #1 2.727 0.326 0.851 -0.525 15.857 3.374 0.066
O3 #5 F2 #2 3.452 -0.064 0.049 -0.113 12.573 3.374 0.066
O3 #5 O1 #3 3.632 -0.074 0.059 -0.133 26.734 3.559 0.076
N1 #6 F1 #1 2.704 0.751 1.418 -0.667 5.627 3.568 0.055
N1 #6 F2 #2 3.630 -0.055 0.044 -0.099 4.211 3.568 0.055
N1 #6 O2 #4 4.294 -0.048 0.013 -0.061 7.274 3.767 0.072
N1 #6 O3 #5 2.924 0.695 1.441 -0.746 10.626 3.767 0.072
N2 #7 O1 #3 2.622 2.270 3.602 -1.331 37.347 3.717 0.070
N2 #7 O3 #5 3.925 -0.068 0.042 -0.110 30.538 3.767 0.072
N3 #8 O1 #3 3.191 0.152 0.573 -0.421 -35.032 3.805 0.067
N3 #8 N1 #6 3.130 0.527 1.190 -0.663 -11.464 3.962 0.072
N3 #8 N2 #7 4.277 -0.060 0.027 -0.087 -43.152 3.962 0.072
C1 #9 O2 #4 3.367 0.017 0.329 -0.312 -21.563 3.823 0.068
C1 #9 O3 #5 2.751 1.768 2.913 -1.145 -26.306 3.823 0.068
C2 #10 N2 #7 3.761 -0.065 0.116 -0.181 -45.078 3.914 0.070
C3 #11 O1 #3 3.725 -0.067 0.072 -0.138 -25.219 3.747 0.067
C3 #11 C1 #9 3.473 0.025 0.344 -0.319 20.230 3.961 0.068
C4 #12 O1 #3 3.563 -0.059 0.126 -0.185 -26.350 3.747 0.067
C4 #12 O3 #5 3.801 -0.069 0.068 -0.137 -22.556 3.795 0.069
C4 #12 N3 #8 4.506 -0.048 0.014 -0.062 29.324 3.984 0.070
C4 #12 C1 #9 3.311 0.166 0.600 -0.434 21.206 3.961 0.068
C4 #12 C2 #10 4.482 -0.045 0.013 -0.058 36.165 3.938 0.068
H2 #13 O1 #3 2.069 0.033 0.145 -0.112 -40.202 2.443 0.019
H2 #13 C1 #9 2.366 0.885 1.447 -0.562 26.400 3.299 0.033
H31 #14 N1 #6 3.315 -0.021 0.074 -0.095 0.000 3.563 0.030
H31 #14 C4 #12 2.762 0.319 0.631 -0.312 0.000 3.599 0.028
H31 #14 H2 #13 2.407 0.020 0.131 -0.111 0.000 2.792 0.021
H32 #15 O1 #3 3.590 -0.029 0.011 -0.040 0.000 3.280 0.036
H32 #15 N1 #6 2.590 0.686 1.154 -0.468 0.000 3.563 0.030
H32 #15 C1 #9 3.410 -0.022 0.061 -0.083 0.000 3.633 0.027
H32 #15 C4 #12 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028
H32 #15 H2 #13 2.383 0.029 0.148 -0.119 0.000 2.792 0.021
H33 #16 N1 #6 2.619 0.598 1.034 -0.436 0.000 3.563 0.030
H33 #16 C4 #12 2.774 0.299 0.602 -0.303 0.000 3.599 0.028
H41 #17 N1 #6 2.636 0.551 0.969 -0.418 0.000 3.563 0.030
H41 #17 C1 #9 3.792 -0.026 0.016 -0.041 0.000 3.633 0.027
H41 #17 C3 #11 2.773 0.302 0.607 -0.305 0.000 3.599 0.028
H41 #17 H31 #14 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H41 #17 H33 #16 2.567 0.019 0.130 -0.112 0.000 2.970 0.022
H42 #18 O1 #3 3.303 -0.036 0.033 -0.069 0.000 3.280 0.036
H42 #18 O3 #5 3.195 -0.030 0.067 -0.097 0.000 3.368 0.034
H42 #18 N1 #6 2.610 0.623 1.067 -0.445 0.000 3.563 0.030
H42 #18 N3 #8 3.898 -0.025 0.013 -0.037 0.000 3.667 0.028
H42 #18 C1 #9 3.127 0.028 0.174 -0.146 0.000 3.633 0.027
H42 #18 C3 #11 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028
H42 #18 H2 #13 2.385 0.028 0.146 -0.118 0.000 2.792 0.021
H43 #19 N1 #6 3.326 -0.022 0.071 -0.093 0.000 3.563 0.030
H43 #19 C3 #11 2.764 0.316 0.627 -0.311 0.000 3.599 0.028
H43 #19 H2 #13 2.405 0.021 0.132 -0.112 0.000 2.792 0.021
H43 #19 H31 #14 2.544 0.026 0.144 -0.118 0.000 2.970 0.022
H43 #19 H33 #16 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022
H1 #20 O3 #5 2.573 -0.018 0.013 -0.030 -24.360 2.494 0.019
H1 #20 N3 #8 3.052 -0.020 0.097 -0.117 31.683 3.321 0.034
H1 #20 C2 #10 2.635 0.178 0.450 -0.272 33.674 3.276 0.033
H1 #20 C3 #11 2.847 0.022 0.187 -0.165 15.999 3.276 0.033
H1 #20 C4 #12 2.614 0.205 0.491 -0.286 17.397 3.276 0.033
H1 #20 H33 #16 2.684 -0.020 0.035 -0.055 0.000 2.792 0.021
H1 #20 H41 #17 2.435 0.012 0.115 -0.103 0.000 2.792 0.021
H1 #20 H42 #18 2.842 -0.021 0.017 -0.038 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE 981051411
New Structure Name/Conformational Index: DOZNIP
RING 1 HAS 1 SUBRINGS
PI PAIR ON DICOORD N 9
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N
N1 #5 NO2 N2 #6 NC=N N3 #7 N5M N4 #8 N5M
N5 #9 N5M N6 #10 NC=N N7 #11 NO2 C1 #12 C5
C2 #13 C5 H1 #14 HNCN H2 #15 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32
N1 #5 45 N2 #6 40 N3 #7 76 N4 #8 76
N5 #9 76 N6 #10 40 N7 #11 45 C1 #12 78
C2 #13 78 H1 #14 28 H2 #15 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000
N1 #5 0.000 N2 #6 0.000 N3 #7 -0.333 N4 #8 -0.333
N5 #9 -0.333 N6 #10 0.000 N7 #11 0.000 C1 #12 0.000
C2 #13 0.000 H1 #14 0.000 H2 #15 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520
N1 #5 1.044 N2 #6 -0.500 N3 #7 -0.650 N4 #8 -0.650
N5 #9 -0.967 N6 #10 -0.500 N7 #11 1.044 C1 #12 0.729
C2 #13 0.729 H1 #14 0.400 H2 #15 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -239.04491
Bond Stretching 0.46648
Angle Bending 12.99024
Out-of-Plane Bending 0.52777
Stretch-Bend 0.31851
Bond Torsion
Rotatable Bonds 22.22389
Ring Bonds 0.03568
Total Torsion 22.25957
Nonbonded
vdW Repulsion 23.29323
vdW Attraction -12.42167
Net vdW 10.87156
Electrostatic -286.47904
RMS gradient = 4.50E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #5 32 45 0 1.236 1.233 0.003 0.005 9.420
O2 #2 N1 #5 32 45 0 1.237 1.233 0.004 0.013 9.420
O3 #3 N7 #11 32 45 0 1.237 1.233 0.004 0.011 9.420
O4 #4 N7 #11 32 45 0 1.236 1.233 0.003 0.007 9.420
N1 #5 N2 #6 45 40 0 1.338 1.356 -0.018 0.108 4.305
N2 #6 C1 #12 40 78 0 1.374 1.378 -0.004 0.006 5.900
N2 #6 H2 #15 40 28 0 1.005 1.018 -0.013 0.085 6.576
N3 #7 N4 #8 76 76 0 1.363 1.357 0.006 0.012 4.286
N3 #7 C1 #12 76 78 0 1.346 1.345 0.001 0.000 6.824
N4 #8 C2 #13 76 78 0 1.347 1.345 0.002 0.003 6.824
N5 #9 C1 #12 76 78 0 1.341 1.345 -0.004 0.009 6.824
N5 #9 C2 #13 76 78 0 1.338 1.345 -0.007 0.025 6.824
N6 #10 N7 #11 40 45 0 1.338 1.356 -0.018 0.108 4.305
N6 #10 C2 #13 40 78 0 1.375 1.378 -0.003 0.003 5.900
N6 #10 H1 #14 40 28 0 1.006 1.018 -0.012 0.070 6.576
TOTAL BOND STRAIN ENERGY = 0.4665
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 N1 #5 O2 32 45 32 0 126.363 128.036 -1.673 0.091 1.467
O1 N1 #5 N2 32 45 40 0 118.008 116.432 1.576 0.081 1.497
O2 N1 #5 N2 32 45 40 0 114.408 116.432 -2.024 0.136 1.497
N1 N2 #6 C1 45 40 78 0 109.274 105.678 3.596 0.390 1.410
N1 N2 #6 H2 45 40 28 0 115.438 120.000 -4.562 0.317 0.674
C1 N2 #6 H2 78 40 28 0 107.761 119.829 -12.068 2.139 0.618
N4 N3 #7 C1 76 76 78 0 107.085 103.519 3.566 0.406 1.493
N3 N4 #8 C2 76 76 78 0 107.178 103.519 3.659 0.427 1.493
C1 N5 #9 C2 78 76 78 0 107.329 109.421 -2.092 0.120 1.235
N7 N6 #10 C2 45 40 78 0 109.296 105.678 3.618 0.394 1.410
N7 N6 #10 H1 45 40 28 0 114.820 120.000 -5.180 0.411 0.674
C2 N6 #10 H1 78 40 28 0 107.496 119.829 -12.333 2.238 0.618
O3 N7 #11 O4 32 45 32 0 126.291 128.036 -1.745 0.099 1.467
O3 N7 #11 N6 32 45 40 0 114.396 116.432 -2.036 0.138 1.497
O4 N7 #11 N6 32 45 40 0 118.218 116.432 1.786 0.103 1.497
N2 C1 #12 N3 40 78 76 0 131.245 130.150 1.095 0.024 0.930
N2 C1 #12 N5 40 78 76 0 119.574 130.150 -10.576 2.449 0.930
N3 C1 #12 N5 76 78 76 0 109.176 113.179 -4.003 0.449 1.245
N4 C2 #13 N5 76 78 76 0 109.128 113.179 -4.051 0.461 1.245
N4 C2 #13 N6 76 78 40 0 120.303 130.150 -9.847 2.113 0.930
N5 C2 #13 N6 76 78 40 0 130.531 130.150 0.381 0.003 0.930
TOTAL ANGLE STRAIN ENERGY = 12.9902
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 N1 #5 O2 32 45 32 0 126.363 -1.673 0.003 -0.003 0.300
O2 N1 #5 O1 32 45 32 0 126.363 -1.673 0.004 -0.006 0.300
O1 N1 #5 N2 32 45 40 0 118.008 1.576 0.003 0.003 0.300
N2 N1 #5 O1 40 45 32 0 118.008 1.576 -0.018 -0.022 0.300
O2 N1 #5 N2 32 45 40 0 114.408 -2.024 0.004 -0.007 0.300
N2 N1 #5 O2 40 45 32 0 114.408 -2.024 -0.018 0.028 0.300
N1 N2 #6 C1 45 40 78 0 109.274 3.596 -0.018 -0.050 0.300
C1 N2 #6 N1 78 40 45 0 109.274 3.596 -0.004 -0.010 0.300
N1 N2 #6 H2 45 40 28 0 115.438 -4.562 -0.018 0.063 0.300
H2 N2 #6 N1 28 40 45 0 115.438 -4.562 -0.013 0.015 0.100
C1 N2 #6 H2 78 40 28 0 107.761 -12.068 -0.004 0.034 0.300
H2 N2 #6 C1 28 40 78 0 107.761 -12.068 -0.013 0.040 0.100
N4 N3 #7 C1 76 76 78 0 107.085 3.566 0.006 0.017 0.300
C1 N3 #7 N4 78 76 76 0 107.085 3.566 0.001 0.003 0.300
N3 N4 #8 C2 76 76 78 0 107.178 3.659 0.006 0.017 0.300
C2 N4 #8 N3 78 76 76 0 107.178 3.659 0.002 0.007 0.300
C1 N5 #9 C2 78 76 78 0 107.329 -2.092 -0.004 0.007 0.300
C2 N5 #9 C1 78 76 78 0 107.329 -2.092 -0.007 0.011 0.300
N7 N6 #10 C2 45 40 78 0 109.296 3.618 -0.018 -0.050 0.300
C2 N6 #10 N7 78 40 45 0 109.296 3.618 -0.003 -0.008 0.300
N7 N6 #10 H1 45 40 28 0 114.820 -5.180 -0.018 0.072 0.300
H1 N6 #10 N7 28 40 45 0 114.820 -5.180 -0.012 0.016 0.100
C2 N6 #10 H1 78 40 28 0 107.496 -12.333 -0.003 0.026 0.300
H1 N6 #10 C2 28 40 78 0 107.496 -12.333 -0.012 0.037 0.100
O3 N7 #11 O4 32 45 32 0 126.291 -1.745 0.004 -0.005 0.300
O4 N7 #11 O3 32 45 32 0 126.291 -1.745 0.003 -0.004 0.300
O3 N7 #11 N6 32 45 40 0 114.396 -2.036 0.004 -0.006 0.300
N6 N7 #11 O3 40 45 32 0 114.396 -2.036 -0.018 0.028 0.300
O4 N7 #11 N6 32 45 40 0 118.218 1.786 0.003 0.004 0.300
N6 N7 #11 O4 40 45 32 0 118.218 1.786 -0.018 -0.025 0.300
N2 C1 #12 N3 40 78 76 0 131.245 1.095 -0.004 -0.003 0.300
N3 C1 #12 N2 76 78 40 0 131.245 1.095 0.001 0.001 0.300
N2 C1 #12 N5 40 78 76 0 119.574 -10.576 -0.004 0.030 0.300
N5 C1 #12 N2 76 78 40 0 119.574 -10.576 -0.004 0.034 0.300
N3 C1 #12 N5 76 78 76 0 109.176 -4.003 0.001 -0.003 0.300
N5 C1 #12 N3 76 78 76 0 109.176 -4.003 -0.004 0.013 0.300
N4 C2 #13 N5 76 78 76 0 109.128 -4.051 0.002 -0.007 0.300
N5 C2 #13 N4 76 78 76 0 109.128 -4.051 -0.007 0.022 0.300
N4 C2 #13 N6 76 78 40 0 120.303 -9.847 0.002 -0.018 0.300
N6 C2 #13 N4 40 78 76 0 120.303 -9.847 -0.003 0.021 0.300
N5 C2 #13 N6 76 78 40 0 130.531 0.381 -0.007 -0.002 0.300
N6 C2 #13 N5 40 78 76 0 130.531 0.381 -0.003 -0.001 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3185
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O1 N1 O2 N2 #6 32 45 32 40 11.791 0.457 0.150
O1 N1 N2 O2 #2 32 45 40 32 -10.742 0.379 0.150
O2 N1 N2 O1 #1 32 45 40 32 10.411 0.356 0.150
N1 N2 C1 H2 #15 45 40 78 28 50.268 -0.277 -0.005
N1 N2 H2 C1 #12 45 40 28 78 -53.502 -0.314 -0.005
C1 N2 H2 N1 #5 78 40 28 45 49.665 -0.270 -0.005
N7 N6 C2 H1 #14 45 40 78 28 -51.185 -0.287 -0.005
N7 N6 H1 C2 #13 45 40 28 78 54.119 -0.321 -0.005
C2 N6 H1 N7 #11 78 40 28 45 -50.450 -0.279 -0.005
O3 N7 O4 N6 #10 32 45 32 40 11.155 0.409 0.150
O3 N7 N6 O4 #4 32 45 40 32 -9.859 0.320 0.150
O4 N7 N6 O3 #3 32 45 40 32 10.193 0.342 0.150
N2 C1 N3 N5 #9 40 78 76 76 -0.763 0.001 0.045
N2 C1 N5 N3 #7 40 78 76 76 0.660 0.000 0.045
N3 C1 N5 N2 #6 76 78 76 40 -0.608 0.000 0.045
N4 C2 N5 N6 #10 76 78 76 40 -1.743 0.003 0.045
N4 C2 N6 N5 #9 76 78 40 76 1.908 0.004 0.045
N5 C2 N6 N4 #8 76 78 40 76 -2.167 0.005 0.045
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5278
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #5 N2 #6 C1 32 45 40 78 0 -85.699 3.580 0.000 3.600 0.000
O1 N1 #5 N2 #6 H2 32 45 40 28 0 152.688 0.758 0.000 3.600 0.000
O2 N1 #5 N2 #6 C1 32 45 40 78 0 106.111 3.323 0.000 3.600 0.000
O2 N1 #5 N2 #6 H2 32 45 40 28 0 -15.502 0.257 0.000 3.600 0.000
O3 N7 #11 N6 #10 C2 32 45 40 78 0 -106.697 3.303 0.000 3.600 0.000
O3 N7 #11 N6 #10 H1 32 45 40 28 0 14.158 0.215 0.000 3.600 0.000
O4 N7 #11 N6 #10 C2 32 45 40 78 0 84.508 3.567 0.000 3.600 0.000
O4 N7 #11 N6 #10 H1 32 45 40 28 0 -154.637 0.661 0.000 3.600 0.000
N1 N2 #6 C1 #12 N3 45 40 78 76 0 35.267 1.200 0.000 3.600 0.000
N1 N2 #6 C1 #12 N5 45 40 78 76 0 -145.610 1.148 0.000 3.600 0.000
N2 C1 #12 N3 #7 N4 40 78 76 76 0 -178.240 0.003 0.000 3.600 0.000
N2 C1 #12 N5 #9 C2 40 78 76 78 0 179.861 0.000 0.000 3.600 0.000
N3 N4 #8 C2 #13 N5 76 76 78 76 0 2.833 0.009 0.000 3.600 0.000
N3 N4 #8 C2 #13 N6 76 76 78 40 0 -179.186 0.001 0.000 3.600 0.000
N3 C1 #12 N2 #6 H2 76 78 40 28 0 161.412 0.366 0.000 3.600 0.000
N3 C1 #12 N5 #9 C2 76 78 76 78 0 -0.838 0.001 0.000 3.600 0.000
N4 N3 #7 C1 #12 N5 76 76 78 76 0 2.569 0.007 0.000 3.600 0.000
N4 C2 #13 N5 #9 C1 76 78 76 78 0 -1.261 0.002 0.000 3.600 0.000
N4 C2 #13 N6 #10 N7 76 78 40 45 0 141.270 1.409 0.000 3.600 0.000
N4 C2 #13 N6 #10 H1 76 78 40 28 0 16.052 0.275 0.000 3.600 0.000
N5 C1 #12 N2 #6 H2 76 78 40 28 0 -19.466 0.400 0.000 3.600 0.000
N5 C2 #13 N6 #10 N7 76 78 40 45 0 -41.240 1.564 0.000 3.600 0.000
N5 C2 #13 N6 #10 H1 76 78 40 28 0 -166.458 0.197 0.000 3.600 0.000
N6 C2 #13 N5 #9 C1 40 78 76 78 0 -178.967 0.001 0.000 3.600 0.000
C1 N3 #7 N4 #8 C2 78 76 76 78 0 -3.285 0.012 0.000 3.600 0.000
TOTAL TORSION STRAIN ENERGY = 22.2596
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-253.384 10.872 23.293 -12.422 -286.479 22.224
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #7 O1 #1 3.035 0.585 1.261 -0.677 36.377 3.877 0.069
N3 #7 O2 #2 3.671 -0.060 0.138 -0.198 30.166 3.877 0.069
N3 #7 N1 #5 2.800 2.915 4.478 -1.563 -59.305 4.050 0.072
N4 #8 O1 #1 4.394 -0.047 0.013 -0.061 25.255 3.877 0.069
N4 #8 O3 #3 3.928 -0.069 0.058 -0.127 28.213 3.877 0.069
N4 #8 O4 #4 4.195 -0.058 0.025 -0.083 26.441 3.877 0.069
N4 #8 N1 #5 4.047 -0.072 0.073 -0.145 -54.996 4.050 0.072
N4 #8 N2 #6 3.534 0.005 0.317 -0.312 22.581 3.986 0.071
N5 #9 O1 #1 4.196 -0.058 0.025 -0.082 39.313 3.877 0.069
N5 #9 O2 #2 3.952 -0.068 0.054 -0.122 41.714 3.877 0.069
N5 #9 O3 #3 3.717 -0.064 0.118 -0.182 44.314 3.877 0.069
N5 #9 O4 #4 3.014 0.652 1.361 -0.709 54.483 3.877 0.069
N5 #9 N1 #5 3.394 0.166 0.620 -0.455 -72.972 4.050 0.072
N6 #10 N3 #7 3.489 0.031 0.371 -0.340 22.874 3.986 0.071
N7 #11 N3 #7 4.313 -0.064 0.032 -0.095 -51.647 4.050 0.072
N7 #11 N4 #8 3.387 0.174 0.635 -0.461 -49.168 4.050 0.072
N7 #11 N5 #9 2.813 2.769 4.285 -1.515 -87.778 4.050 0.072
C1 #12 O1 #1 2.878 1.462 2.467 -1.005 -32.255 3.955 0.064
C1 #12 O2 #2 3.011 0.820 1.573 -0.753 -30.858 3.955 0.064
C1 #12 O4 #4 4.348 -0.050 0.019 -0.069 -28.638 3.955 0.064
C1 #12 N6 #10 3.511 0.054 0.401 -0.347 -25.504 4.055 0.068
C1 #12 N7 #11 4.037 -0.069 0.088 -0.157 61.860 4.115 0.069
C2 #13 O3 #3 3.016 0.800 1.545 -0.745 -30.804 3.955 0.064
C2 #13 O4 #4 2.872 1.501 2.520 -1.019 -32.324 3.955 0.064
C2 #13 N1 #5 4.305 -0.064 0.039 -0.103 58.059 4.115 0.069
C2 #13 N2 #6 3.458 0.096 0.479 -0.383 -25.891 4.055 0.068
H1 #14 O3 #3 2.295 -0.011 0.053 -0.064 -22.095 2.494 0.019
H1 #14 N4 #8 2.385 -0.001 0.069 -0.070 -26.597 2.674 0.017
H2 #15 O2 #2 2.307 -0.012 0.050 -0.062 -21.976 2.494 0.019
H2 #15 N5 #9 2.379 0.000 0.071 -0.072 -39.651 2.674 0.017
H2 #15 C2 #13 3.664 -0.027 0.012 -0.039 26.087 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P 981051411
New Structure Name/Conformational Index: DUBNET
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 4
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 2 has 4 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O
N3 #5 NC=O C1 #6 CR C2 #7 C=C C3 #8 C=C
C4 #9 CR C5 #10 CR C6 #11 CONN C7 #12 CONN
C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC
H4 #17 HC H51 #18 HC H52 #19 HC H81 #20 HC
H82 #21 HC H83 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10
N3 #5 10 C1 #6 1 C2 #7 2 C3 #8 2
C4 #9 1 C5 #10 1 C6 #11 3 C7 #12 3
C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5
H4 #17 5 H51 #18 5 H52 #19 5 H81 #20 5
H82 #21 5 H83 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000
N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000
H82 #21 0.000 H83 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.360 N2 #4 -0.420
N3 #5 -0.360 C1 #6 0.438 C2 #7 -0.288 C3 #8 -0.288
C4 #9 0.438 C5 #10 0.000 C6 #11 0.690 C7 #12 0.690
C8 #13 0.300 H1 #14 0.000 H2 #15 0.150 H3 #16 0.150
H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000
H82 #21 0.000 H83 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -20.67228
Bond Stretching 4.37471
Angle Bending 42.50237
Out-of-Plane Bending -5.83735
Stretch-Bend -5.17169
Bond Torsion
Rotatable Bonds -2.25433
Ring Bonds 6.73035
Total Torsion 4.47602
Nonbonded
vdW Repulsion 34.94009
vdW Attraction -20.92488
Net vdW 14.01521
Electrostatic -75.03155
RMS gradient = 3.29E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C6 #11 7 3 0 1.222 1.222 0.000 0.000 12.950
O2 #2 C7 #12 7 3 0 1.222 1.222 0.000 0.000 12.950
N1 #3 N3 #5 10 10 0 1.437 1.374 0.063 0.995 3.977
N1 #3 C1 #6 10 1 0 1.477 1.436 0.041 0.509 4.664
N1 #3 C6 #11 10 3 0 1.399 1.369 0.030 0.363 5.829
N2 #4 C6 #11 10 3 0 1.388 1.369 0.019 0.140 5.829
N2 #4 C7 #12 10 3 0 1.388 1.369 0.019 0.142 5.829
N2 #4 C8 #13 10 1 0 1.438 1.436 0.002 0.001 4.664
N3 #5 C4 #9 10 1 0 1.477 1.436 0.041 0.510 4.664
N3 #5 C7 #12 10 3 0 1.399 1.369 0.030 0.362 5.829
C1 #6 C2 #7 1 2 0 1.517 1.482 0.035 0.372 4.539
C1 #6 C5 #10 1 1 0 1.537 1.508 0.029 0.241 4.258
C1 #6 H1 #14 1 5 0 1.090 1.093 -0.003 0.004 4.766
C2 #7 C3 #8 2 2 0 1.345 1.333 0.012 0.095 9.505
C2 #7 H2 #15 2 5 0 1.079 1.083 -0.004 0.006 5.170
C3 #8 C4 #9 2 1 0 1.517 1.482 0.035 0.373 4.539
C3 #8 H3 #16 2 5 0 1.079 1.083 -0.004 0.006 5.170
C4 #9 C5 #10 1 1 0 1.537 1.508 0.029 0.240 4.258
C4 #9 H4 #17 1 5 0 1.090 1.093 -0.003 0.004 4.766
C5 #10 H51 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #10 H52 #19 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #13 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766
C8 #13 H82 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #13 H83 #22 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 4.3747
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N3 N1 #3 C1 10 10 1 0 105.388 111.009 -5.621 0.898 1.247
N3 N1 #3 C6 10 10 3 0 107.169 115.377 -8.208 1.849 1.184
C1 N1 #3 C6 1 10 3 0 125.031 119.600 5.431 0.511 0.821
C6 N2 #4 C7 3 10 3 0 109.253 120.274 -11.021 2.033 0.709
C6 N2 #4 C8 3 10 1 0 122.558 119.600 2.958 0.154 0.821
C7 N2 #4 C8 3 10 1 0 122.555 119.600 2.955 0.154 0.821
N1 N3 #5 C4 10 10 1 0 105.387 111.009 -5.622 0.898 1.247
N1 N3 #5 C7 10 10 3 0 107.177 115.377 -8.200 1.845 1.184
C4 N3 #5 C7 1 10 3 0 125.032 119.600 5.432 0.511 0.821
N1 C1 #6 C2 10 1 2 0 107.452 107.963 -0.511 0.007 1.160
N1 C1 #6 C5 10 1 1 0 100.063 109.960 -9.897 2.410 1.050
N1 C1 #6 H1 10 1 5 0 114.132 107.646 6.486 0.652 0.740
C2 C1 #6 C5 2 1 1 0 98.526 109.445 -10.919 2.070 0.736
C2 C1 #6 H1 2 1 5 0 116.811 110.292 6.519 0.562 0.632
C5 C1 #6 H1 1 1 5 0 117.540 110.549 6.991 0.648 0.636
C1 C2 #7 C3 1 2 2 0 106.774 122.141 -15.367 3.852 0.672
C1 C2 #7 H2 1 2 5 0 125.699 120.108 5.591 0.294 0.446
C3 C2 #7 H2 2 2 5 0 127.426 121.004 6.422 0.462 0.535
C2 C3 #8 C4 2 2 1 0 106.766 122.141 -15.375 3.856 0.672
C2 C3 #8 H3 2 2 5 0 127.435 121.004 6.431 0.463 0.535
C4 C3 #8 H3 1 2 5 0 125.699 120.108 5.591 0.294 0.446
N3 C4 #9 C3 10 1 2 0 107.448 107.963 -0.515 0.007 1.160
N3 C4 #9 C5 10 1 1 0 100.064 109.960 -9.896 2.410 1.050
N3 C4 #9 H4 10 1 5 0 114.127 107.646 6.481 0.651 0.740
C3 C4 #9 C5 2 1 1 0 98.530 109.445 -10.915 2.069 0.736
C3 C4 #9 H4 2 1 5 0 116.812 110.292 6.520 0.562 0.632
C5 C4 #9 H4 1 1 5 0 117.544 110.549 6.995 0.649 0.636
C1 C5 #10 C4 1 1 1 0 92.498 109.608 -17.110 6.114 0.851
C1 C5 #10 H51 1 1 5 0 112.734 110.549 2.185 0.066 0.636
C1 C5 #10 H52 1 1 5 0 114.225 110.549 3.676 0.184 0.636
C4 C5 #10 H51 1 1 5 0 112.729 110.549 2.180 0.065 0.636
C4 C5 #10 H52 1 1 5 0 114.227 110.549 3.678 0.184 0.636
H51 C5 #10 H52 5 1 5 0 109.631 108.836 0.795 0.007 0.516
O1 C6 #11 N1 7 3 10 0 125.913 127.152 -1.239 0.031 0.907
O1 C6 #11 N2 7 3 10 0 126.887 127.152 -0.265 0.001 0.907
N1 C6 #11 N2 10 3 10 0 106.867 114.923 -8.056 2.422 1.612
O2 C7 #12 N2 7 3 10 0 126.886 127.152 -0.266 0.001 0.907
O2 C7 #12 N3 7 3 10 0 125.920 127.152 -1.232 0.030 0.907
N2 C7 #12 N3 10 3 10 0 106.862 114.923 -8.061 2.425 1.612
N2 C8 #13 H81 10 1 5 0 108.739 107.646 1.093 0.019 0.740
N2 C8 #13 H82 10 1 5 0 109.874 107.646 2.228 0.079 0.740
N2 C8 #13 H83 10 1 5 0 109.874 107.646 2.228 0.079 0.740
H81 C8 #13 H82 5 1 5 0 109.027 108.836 0.191 0.000 0.516
H81 C8 #13 H83 5 1 5 0 109.019 108.836 0.183 0.000 0.516
H82 C8 #13 H83 5 1 5 0 110.276 108.836 1.440 0.023 0.516
TOTAL ANGLE STRAIN ENERGY = 42.5024
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N3 N1 #3 C1 10 10 1 0 105.388 -5.621 0.063 -0.266 0.300
C1 N1 #3 N3 1 10 10 0 105.388 -5.621 0.041 -0.172 0.300
N3 N1 #3 C6 10 10 3 0 107.169 -8.208 0.063 -0.388 0.300
C6 N1 #3 N3 3 10 10 0 107.169 -8.208 0.030 -0.188 0.300
C1 N1 #3 C6 1 10 3 0 125.031 5.431 0.041 -0.012 -0.021
C6 N1 #3 C1 3 10 1 0 125.031 5.431 0.030 0.141 0.340
C6 N2 #4 C7 3 10 3 0 109.253 -11.021 0.019 0.113 -0.219
C7 N2 #4 C6 3 10 3 0 109.253 -11.021 0.019 0.114 -0.219
C6 N2 #4 C8 3 10 1 0 122.558 2.958 0.019 0.047 0.340
C8 N2 #4 C6 1 10 3 0 122.558 2.958 0.002 0.000 -0.021
C7 N2 #4 C8 3 10 1 0 122.555 2.955 0.019 0.047 0.340
C8 N2 #4 C7 1 10 3 0 122.555 2.955 0.002 0.000 -0.021
N1 N3 #5 C4 10 10 1 0 105.387 -5.622 0.063 -0.266 0.300
C4 N3 #5 N1 1 10 10 0 105.387 -5.622 0.041 -0.172 0.300
N1 N3 #5 C7 10 10 3 0 107.177 -8.200 0.063 -0.387 0.300
C7 N3 #5 N1 3 10 10 0 107.177 -8.200 0.030 -0.187 0.300
C4 N3 #5 C7 1 10 3 0 125.032 5.432 0.041 -0.012 -0.021
C7 N3 #5 C4 3 10 1 0 125.032 5.432 0.030 0.140 0.340
N1 C1 #6 C2 10 1 2 0 107.452 -0.511 0.041 -0.016 0.300
C2 C1 #6 N1 2 1 10 0 107.452 -0.511 0.035 -0.013 0.300
N1 C1 #6 C5 10 1 1 0 100.063 -9.897 0.041 -0.341 0.338
C5 C1 #6 N1 1 1 10 0 100.063 -9.897 0.029 -0.134 0.187
N1 C1 #6 H1 10 1 5 0 114.132 6.486 0.041 0.172 0.261
H1 C1 #6 N1 5 1 10 0 114.132 6.486 -0.003 -0.002 0.043
C2 C1 #6 C5 2 1 1 0 98.526 -10.919 0.035 -0.189 0.197
C5 C1 #6 C2 1 1 2 0 98.526 -10.919 0.029 -0.108 0.136
C2 C1 #6 H1 2 1 5 0 116.811 6.519 0.035 0.134 0.234
H1 C1 #6 C2 5 1 2 0 116.811 6.519 -0.003 -0.005 0.088
C5 C1 #6 H1 1 1 5 0 117.540 6.991 0.029 0.115 0.227
H1 C1 #6 C5 5 1 1 0 117.540 6.991 -0.003 -0.004 0.070
C1 C2 #7 C3 1 2 2 0 106.774 -15.367 0.035 -0.274 0.203
C3 C2 #7 C1 2 2 1 0 106.774 -15.367 0.012 -0.095 0.207
C1 C2 #7 H2 1 2 5 0 125.699 5.591 0.035 0.106 0.215
H2 C2 #7 C1 5 2 1 0 125.699 5.591 -0.004 -0.007 0.128
C3 C2 #7 H2 2 2 5 0 127.426 6.422 0.012 0.040 0.207
H2 C2 #7 C3 5 2 2 0 127.426 6.422 -0.004 -0.010 0.157
C2 C3 #8 C4 2 2 1 0 106.766 -15.375 0.012 -0.095 0.207
C4 C3 #8 C2 1 2 2 0 106.766 -15.375 0.035 -0.274 0.203
C2 C3 #8 H3 2 2 5 0 127.435 6.431 0.012 0.040 0.207
H3 C3 #8 C2 5 2 2 0 127.435 6.431 -0.004 -0.010 0.157
C4 C3 #8 H3 1 2 5 0 125.699 5.591 0.035 0.106 0.215
H3 C3 #8 C4 5 2 1 0 125.699 5.591 -0.004 -0.007 0.128
N3 C4 #9 C3 10 1 2 0 107.448 -0.515 0.041 -0.016 0.300
C3 C4 #9 N3 2 1 10 0 107.448 -0.515 0.035 -0.014 0.300
N3 C4 #9 C5 10 1 1 0 100.064 -9.896 0.041 -0.341 0.338
C5 C4 #9 N3 1 1 10 0 100.064 -9.896 0.029 -0.134 0.187
N3 C4 #9 H4 10 1 5 0 114.127 6.481 0.041 0.172 0.261
H4 C4 #9 N3 5 1 10 0 114.127 6.481 -0.003 -0.002 0.043
C3 C4 #9 C5 2 1 1 0 98.530 -10.915 0.035 -0.189 0.197
C5 C4 #9 C3 1 1 2 0 98.530 -10.915 0.029 -0.107 0.136
C3 C4 #9 H4 2 1 5 0 116.812 6.520 0.035 0.134 0.234
H4 C4 #9 C3 5 1 2 0 116.812 6.520 -0.003 -0.005 0.088
C5 C4 #9 H4 1 1 5 0 117.544 6.995 0.029 0.115 0.227
H4 C4 #9 C5 5 1 1 0 117.544 6.995 -0.003 -0.004 0.070
C1 C5 #10 C4 1 1 1 0 92.498 -17.110 0.029 -0.256 0.206
C4 C5 #10 C1 1 1 1 0 92.498 -17.110 0.029 -0.255 0.206
C1 C5 #10 H51 1 1 5 0 112.734 2.185 0.029 0.036 0.227
H51 C5 #10 C1 5 1 1 0 112.734 2.185 0.004 0.001 0.070
C1 C5 #10 H52 1 1 5 0 114.225 3.676 0.029 0.061 0.227
H52 C5 #10 C1 5 1 1 0 114.225 3.676 0.004 0.003 0.070
C4 C5 #10 H51 1 1 5 0 112.729 2.180 0.029 0.036 0.227
H51 C5 #10 C4 5 1 1 0 112.729 2.180 0.004 0.001 0.070
C4 C5 #10 H52 1 1 5 0 114.227 3.678 0.029 0.060 0.227
H52 C5 #10 C4 5 1 1 0 114.227 3.678 0.004 0.003 0.070
H51 C5 #10 H52 5 1 5 0 109.631 0.795 0.004 0.001 0.115
H52 C5 #10 H51 5 1 5 0 109.631 0.795 0.004 0.001 0.115
O1 C6 #11 N1 7 3 10 0 125.913 -1.239 0.000 -0.001 0.771
N1 C6 #11 O1 10 3 7 0 125.913 -1.239 0.030 -0.033 0.353
O1 C6 #11 N2 7 3 10 0 126.887 -0.265 0.000 0.000 0.771
N2 C6 #11 O1 10 3 7 0 126.887 -0.265 0.019 -0.004 0.353
N1 C6 #11 N2 10 3 10 0 106.867 -8.056 0.030 -0.645 1.050
N2 C6 #11 N1 10 3 10 0 106.867 -8.056 0.019 -0.396 1.050
O2 C7 #12 N2 7 3 10 0 126.886 -0.266 0.000 0.000 0.771
N2 C7 #12 O2 10 3 7 0 126.886 -0.266 0.019 -0.004 0.353
O2 C7 #12 N3 7 3 10 0 125.920 -1.232 0.000 -0.001 0.771
N3 C7 #12 O2 10 3 7 0 125.920 -1.232 0.030 -0.033 0.353
N2 C7 #12 N3 10 3 10 0 106.862 -8.061 0.019 -0.399 1.050
N3 C7 #12 N2 10 3 10 0 106.862 -8.061 0.030 -0.643 1.050
N2 C8 #13 H81 10 1 5 0 108.739 1.093 0.002 0.001 0.261
H81 C8 #13 N2 5 1 10 0 108.739 1.093 0.001 0.000 0.043
N2 C8 #13 H82 10 1 5 0 109.874 2.228 0.002 0.002 0.261
H82 C8 #13 N2 5 1 10 0 109.874 2.228 0.000 0.000 0.043
N2 C8 #13 H83 10 1 5 0 109.874 2.228 0.002 0.002 0.261
H83 C8 #13 N2 5 1 10 0 109.874 2.228 0.000 0.000 0.043
H81 C8 #13 H82 5 1 5 0 109.027 0.191 0.001 0.000 0.115
H82 C8 #13 H81 5 1 5 0 109.027 0.191 0.000 0.000 0.115
H81 C8 #13 H83 5 1 5 0 109.019 0.183 0.001 0.000 0.115
H83 C8 #13 H81 5 1 5 0 109.019 0.183 0.000 0.000 0.115
H82 C8 #13 H83 5 1 5 0 110.276 1.440 0.000 0.000 0.115
H83 C8 #13 H82 5 1 5 0 110.276 1.440 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -5.1717
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N3 N1 C1 C6 #11 10 10 1 3 42.421 -0.789 -0.020
N3 N1 C6 C1 #6 10 10 3 1 -42.901 -0.807 -0.020
C1 N1 C6 N3 #5 1 10 3 10 52.588 -1.213 -0.020
C6 N2 C7 C8 #13 3 10 3 1 -21.633 -0.205 -0.020
C6 N2 C8 C7 #12 3 10 1 3 24.390 -0.261 -0.020
C7 N2 C8 C6 #11 3 10 1 3 -24.389 -0.261 -0.020
N1 N3 C4 C7 #12 10 10 1 3 -42.414 -0.789 -0.020
N1 N3 C7 C4 #9 10 10 3 1 42.896 -0.807 -0.020
C4 N3 C7 N1 #3 1 10 3 10 -52.579 -1.212 -0.020
C1 C2 C3 H2 #15 1 2 2 5 2.790 0.002 0.013
C1 C2 H2 C3 #8 1 2 5 2 -3.290 0.003 0.013
C3 C2 H2 C1 #6 2 2 5 1 3.364 0.003 0.013
C2 C3 C4 H3 #16 2 2 1 5 2.786 0.002 0.013
C2 C3 H3 C4 #9 2 2 5 1 -3.360 0.003 0.013
C4 C3 H3 C2 #7 1 2 5 2 3.285 0.003 0.013
O1 C6 N1 N2 #4 7 3 10 10 -6.001 0.089 0.113
O1 C6 N2 N1 #3 7 3 10 10 6.077 0.091 0.113
N1 C6 N2 O1 #1 10 3 10 7 -5.076 0.064 0.113
O2 C7 N2 N3 #5 7 3 10 10 -6.070 0.091 0.113
O2 C7 N3 N2 #4 7 3 10 10 5.995 0.089 0.113
N2 C7 N3 O2 #2 10 3 10 7 -5.070 0.064 0.113
TOTAL OUT-OF-PLANE STRAIN ENERGY = -5.8374
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C6 #11 N1 #3 N3 7 3 10 10 0 163.954 0.458 0.000 6.000 0.000
O1 C6 #11 N1 #3 C1 7 3 10 1 0 40.190 2.304 -0.319 6.294 -0.147
O1 C6 #11 N2 #4 C7 7 3 10 3 0 -157.378 -0.102 0.776 -0.585 -0.145
O1 C6 #11 N2 #4 C8 7 3 10 1 0 -3.316 -0.444 -0.319 6.294 -0.147
O2 C7 #12 N2 #4 C6 7 3 10 3 0 157.386 -0.102 0.776 -0.585 -0.145
O2 C7 #12 N2 #4 C8 7 3 10 1 0 3.323 -0.443 -0.319 6.294 -0.147
O2 C7 #12 N3 #5 N1 7 3 10 10 0 -163.962 0.458 0.000 6.000 0.000
O2 C7 #12 N3 #5 C4 7 3 10 1 0 -40.191 2.304 -0.319 6.294 -0.147
N1 N3 #5 C4 #9 C3 10 10 1 2 0 66.414 0.008 0.000 0.000 0.300
N1 N3 #5 C4 #9 C5 10 10 1 1 5 -35.924 0.000 0.000 0.000 0.000
N1 N3 #5 C4 #9 H4 10 10 1 5 0 -162.374 0.059 0.000 0.000 0.300
N1 N3 #5 C7 #12 N2 10 10 3 10 0 9.773 0.173 0.000 6.000 0.000
N1 C1 #6 C2 #7 C3 10 1 2 2 0 67.340 -0.024 0.000 0.000 -0.650
N1 C1 #6 C2 #7 H2 10 1 2 5 0 -109.223 0.000 0.000 0.000 0.000
N1 C1 #6 C5 #10 C4 10 1 1 1 5 -54.896 -0.351 0.200 -0.800 1.500
N1 C1 #6 C5 #10 H51 10 1 1 5 0 61.055 0.000 0.000 0.000 0.427
N1 C1 #6 C5 #10 H52 10 1 1 5 0 -172.933 0.014 0.000 0.000 0.427
N1 C6 #11 N2 #4 C7 10 3 10 3 0 16.271 0.471 0.000 6.000 0.000
N1 C6 #11 N2 #4 C8 10 3 10 1 0 170.333 0.169 0.000 6.000 0.000
N2 C6 #11 N1 #3 N3 10 3 10 10 0 -9.775 0.173 0.000 6.000 0.000
N2 C6 #11 N1 #3 C1 10 3 10 1 0 -133.539 3.153 0.000 6.000 0.000
N2 C7 #12 N3 #5 C4 10 3 10 1 0 133.544 3.152 0.000 6.000 0.000
N3 N1 #3 C1 #6 C2 10 10 1 2 0 -66.405 0.008 0.000 0.000 0.300
N3 N1 #3 C1 #6 C5 10 10 1 1 5 35.931 0.000 0.000 0.000 0.000
N3 N1 #3 C1 #6 H1 10 10 1 5 0 162.376 0.059 0.000 0.000 0.300
N3 C4 #9 C3 #8 C2 10 1 2 2 0 -67.345 -0.024 0.000 0.000 -0.650
N3 C4 #9 C3 #8 H3 10 1 2 5 0 109.224 0.000 0.000 0.000 0.000
N3 C4 #9 C5 #10 C1 10 1 1 1 5 54.892 -0.351 0.200 -0.800 1.500
N3 C4 #9 C5 #10 H51 10 1 1 5 0 -61.063 0.000 0.000 0.000 0.427
N3 C4 #9 C5 #10 H52 10 1 1 5 0 172.927 0.014 0.000 0.000 0.427
N3 C7 #12 N2 #4 C6 10 3 10 3 0 -16.270 0.471 0.000 6.000 0.000
N3 C7 #12 N2 #4 C8 10 3 10 1 0 -170.333 0.169 0.000 6.000 0.000
C1 N1 #3 N3 #5 C4 1 10 10 1 5 -0.005 0.000 0.000 0.000 0.000
C1 N1 #3 N3 #5 C7 1 10 10 3 0 135.087 0.000 0.000 0.000 0.000
C1 C2 #7 C3 #8 C4 1 2 2 1 5 0.003 0.000 0.000 12.000 0.000
C1 C2 #7 C3 #8 H3 1 2 2 5 0 -176.488 0.045 0.000 12.000 0.000
C1 C5 #10 C4 #9 C3 1 1 1 2 5 -54.653 -0.345 0.200 -0.800 1.500
C1 C5 #10 C4 #9 H4 1 1 1 5 0 179.003 0.000 0.639 -0.630 0.264
C2 C1 #6 N1 #3 C6 2 1 10 3 0 58.126 0.002 0.000 0.000 1.000
C2 C1 #6 C5 #10 C4 2 1 1 1 5 54.653 -0.345 0.200 -0.800 1.500
C2 C1 #6 C5 #10 H51 2 1 1 5 0 170.604 0.000 0.321 -0.411 0.144
C2 C1 #6 C5 #10 H52 2 1 1 5 0 -63.385 -0.095 0.321 -0.411 0.144
C2 C3 #8 C4 #9 C5 2 2 1 1 5 36.092 -0.223 0.000 0.000 -0.650
C2 C3 #8 C4 #9 H4 2 2 1 5 0 162.943 -0.124 0.501 -0.410 -0.535
C3 C2 #7 C1 #6 C5 2 2 1 1 5 -36.095 -0.223 0.000 0.000 -0.650
C3 C2 #7 C1 #6 H1 2 2 1 5 0 -162.936 -0.124 0.501 -0.410 -0.535
C3 C4 #9 N3 #5 C7 2 1 10 3 0 -58.127 0.002 0.000 0.000 1.000
C3 C4 #9 C5 #10 H51 2 1 1 5 0 -170.607 0.000 0.321 -0.411 0.144
C3 C4 #9 C5 #10 H52 2 1 1 5 0 63.382 -0.095 0.321 -0.411 0.144
C4 N3 #5 N1 #3 C6 1 10 10 3 0 -135.091 0.000 0.000 0.000 0.000
C4 C3 #8 C2 #7 H2 1 2 2 5 0 176.489 0.045 0.000 12.000 0.000
C4 C5 #10 C1 #6 H1 1 1 1 5 0 -179.009 0.000 0.639 -0.630 0.264
C5 C1 #6 N1 #3 C6 1 1 10 3 0 160.461 0.275 -1.027 0.694 0.948
C5 C1 #6 C2 #7 H2 1 1 2 5 0 147.342 0.210 0.075 0.000 0.358
C5 C4 #9 N3 #5 C7 1 1 10 3 0 -160.466 0.275 -1.027 0.694 0.948
C5 C4 #9 C3 #8 H3 1 1 2 5 0 -147.339 0.210 0.075 0.000 0.358
C6 N1 #3 N3 #5 C7 3 10 10 3 0 0.000 0.000 0.000 0.000 0.000
C6 N1 #3 C1 #6 H1 3 10 1 5 0 -73.093 -0.105 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H81 3 10 1 5 0 -75.337 -0.036 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H82 3 10 1 5 0 43.918 -1.146 -2.099 1.363 0.021
C6 N2 #4 C8 #13 H83 3 10 1 5 0 165.418 0.056 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H81 3 10 1 5 0 75.328 -0.037 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H82 3 10 1 5 0 -165.417 0.056 -2.099 1.363 0.021
C7 N2 #4 C8 #13 H83 3 10 1 5 0 -43.917 -1.146 -2.099 1.363 0.021
C7 N3 #5 C4 #9 H4 3 10 1 5 0 73.084 -0.105 -2.099 1.363 0.021
H1 C1 #6 C2 #7 H2 5 1 2 5 0 20.500 -0.381 -0.523 -0.228 0.208
H1 C1 #6 C5 #10 H51 5 1 1 5 0 -63.058 -0.893 0.284 -1.386 0.314
H1 C1 #6 C5 #10 H52 5 1 1 5 0 62.954 -0.891 0.284 -1.386 0.314
H2 C2 #7 C3 #8 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
H3 C3 #8 C4 #9 H4 5 2 1 5 0 -20.488 -0.381 -0.523 -0.228 0.208
H4 C4 #9 C5 #10 H51 5 1 1 5 0 63.048 -0.893 0.284 -1.386 0.314
H4 C4 #9 C5 #10 H52 5 1 1 5 0 -62.962 -0.891 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 4.4760
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-63.271 14.015 34.940 -20.925 -75.032 -2.254
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #3 O2 #2 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070
N3 #5 O1 #1 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070
C1 #6 O1 #1 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067
C1 #6 N2 #4 3.529 -0.020 0.254 -0.274 -12.812 3.914 0.070
C2 #7 O1 #1 3.441 0.019 0.301 -0.282 15.625 3.916 0.061
C2 #7 O2 #2 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061
C2 #7 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068
C2 #7 N3 #5 2.785 2.936 4.469 -1.533 9.117 4.055 0.068
C3 #8 O1 #1 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061
C3 #8 O2 #2 3.441 0.019 0.301 -0.282 15.625 3.916 0.061
C3 #8 N1 #3 2.785 2.935 4.467 -1.533 9.116 4.055 0.068
C3 #8 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068
C4 #9 O2 #2 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067
C4 #9 N2 #4 3.530 -0.020 0.254 -0.274 -12.811 3.914 0.070
C5 #10 N2 #4 4.279 -0.056 0.022 -0.078 0.000 3.914 0.070
C6 #11 O2 #2 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066
C6 #11 C2 #7 3.022 1.280 2.236 -0.955 -16.120 4.095 0.067
C6 #11 C3 #8 3.490 0.096 0.475 -0.379 -18.655 4.095 0.067
C6 #11 C4 #9 3.396 0.079 0.448 -0.369 21.855 3.961 0.068
C6 #11 C5 #10 3.656 -0.043 0.185 -0.229 0.000 3.961 0.068
C7 #12 O1 #1 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066
C7 #12 C1 #6 3.396 0.080 0.448 -0.369 21.856 3.961 0.068
C7 #12 C2 #7 3.490 0.096 0.475 -0.379 -18.656 4.095 0.067
C7 #12 C3 #8 3.022 1.280 2.236 -0.956 -16.120 4.095 0.067
C7 #12 C5 #10 3.656 -0.043 0.186 -0.229 0.000 3.961 0.068
C8 #13 O1 #1 2.905 0.652 1.345 -0.693 -14.417 3.747 0.067
C8 #13 O2 #2 2.905 0.652 1.344 -0.693 -14.416 3.747 0.067
C8 #13 N1 #3 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070
C8 #13 N3 #5 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070
H1 #14 O1 #1 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036
H1 #14 N3 #5 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030
H1 #14 C3 #8 3.277 0.021 0.148 -0.127 0.000 3.793 0.025
H1 #14 C4 #9 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028
H1 #14 C6 #11 3.011 0.082 0.268 -0.186 0.000 3.633 0.027
H2 #15 O1 #1 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036
H2 #15 N1 #3 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030
H2 #15 N3 #5 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030
H2 #15 C4 #9 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028
H2 #15 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H2 #15 C6 #11 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027
H2 #15 H1 #14 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022
H3 #16 O2 #2 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036
H3 #16 N1 #3 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030
H3 #16 N3 #5 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030
H3 #16 C1 #6 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028
H3 #16 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H3 #16 C7 #12 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027
H3 #16 H2 #15 2.656 -0.003 0.086 -0.089 2.070 2.970 0.022
H4 #17 O2 #2 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036
H4 #17 N1 #3 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030
H4 #17 C1 #6 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028
H4 #17 C2 #7 3.277 0.021 0.148 -0.127 0.000 3.793 0.025
H4 #17 C7 #12 3.011 0.082 0.268 -0.186 0.000 3.633 0.027
H4 #17 H3 #16 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022
H51 #18 N1 #3 2.576 0.730 1.214 -0.484 0.000 3.563 0.030
H51 #18 N3 #5 2.576 0.730 1.214 -0.484 0.000 3.563 0.030
H51 #18 C2 #7 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H51 #18 C3 #8 3.323 0.010 0.126 -0.116 0.000 3.793 0.025
H51 #18 H1 #14 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022
H51 #18 H4 #17 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022
H52 #19 N1 #3 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030
H52 #19 N3 #5 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030
H52 #19 C2 #7 2.607 1.053 1.604 -0.552 0.000 3.793 0.025
H52 #19 C3 #8 2.608 1.052 1.604 -0.552 0.000 3.793 0.025
H52 #19 H1 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H52 #19 H4 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022
H81 #20 O1 #1 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
H81 #20 O2 #2 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036
H81 #20 C6 #11 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H81 #20 C7 #12 2.874 0.197 0.448 -0.251 0.000 3.633 0.027
H82 #21 O1 #1 2.726 0.101 0.342 -0.240 0.000 3.280 0.036
H82 #21 C6 #11 2.688 0.509 0.895 -0.386 0.000 3.633 0.027
H82 #21 C7 #12 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027
H83 #22 O2 #2 2.726 0.101 0.342 -0.241 0.000 3.280 0.036
H83 #22 C6 #11 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027
H83 #22 C7 #12 2.688 0.509 0.894 -0.385 0.000 3.633 0.027
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE 981051411
New Structure Name/Conformational Index: DUDMUK
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NR N2 #2 N=C C3 #3 C=N N4 #4 N=N
N5 #5 N=N C6 #6 CR C7 #7 CR C8 #8 CR
C9 #9 CR O10 #10 OR H71 #11 HC H72 #12 HC
H81 #13 HC H82 #14 HC H83 #15 HC H91 #16 HC
H92 #17 HC H93 #18 HC H10 #19 HOR H1 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 8 N2 #2 9 C3 #3 3 N4 #4 9
N5 #5 9 C6 #6 1 C7 #7 1 C8 #8 1
C9 #9 1 O10 #10 6 H71 #11 5 H72 #12 5
H81 #13 5 H82 #14 5 H83 #15 5 H91 #16 5
H92 #17 5 H93 #18 5 H10 #19 21 H1 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000
N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 O10 #10 0.000 H71 #11 0.000 H72 #12 0.000
H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000
H92 #17 0.000 H93 #18 0.000 H10 #19 0.000 H1 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.487 N2 #2 -0.503 C3 #3 0.600 N4 #4 -0.211
N5 #5 -0.246 C6 #6 0.516 C7 #7 0.550 C8 #8 0.061
C9 #9 0.000 O10 #10 -0.680 H71 #11 0.000 H72 #12 0.000
H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000
H92 #17 0.000 H93 #18 0.000 H10 #19 0.400 H1 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 52.64436
Bond Stretching 0.99930
Angle Bending 10.73997
Out-of-Plane Bending 0.00002
Stretch-Bend 0.81704
Bond Torsion
Rotatable Bonds -2.39445
Ring Bonds 1.69125
Total Torsion -0.70320
Nonbonded
vdW Repulsion 31.49809
vdW Attraction -16.69260
Net vdW 14.80549
Electrostatic 25.98573
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 N2 #2 8 9 0 1.366 1.342 0.024 0.186 4.581
N1 #1 C6 #6 8 1 0 1.471 1.451 0.020 0.146 5.084
N1 #1 C7 #7 8 1 0 1.458 1.451 0.007 0.020 5.084
N2 #2 C3 #3 9 3 0 1.301 1.290 0.011 0.089 10.077
C3 #3 N4 #4 3 9 1 1.379 1.364 0.015 0.094 6.273
C3 #3 C8 #8 3 1 0 1.503 1.492 0.011 0.038 4.190
N4 #4 N5 #5 9 9 0 1.253 1.243 0.010 0.051 7.256
N5 #5 C6 #6 9 1 0 1.482 1.458 0.024 0.186 4.763
C6 #6 C9 #9 1 1 0 1.531 1.508 0.023 0.161 4.258
C6 #6 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C7 #7 O10 #10 1 6 0 1.415 1.418 -0.003 0.003 5.047
C7 #7 H71 #11 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #7 H72 #12 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H81 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C8 #8 H82 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C8 #8 H83 #15 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #9 H91 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #9 H92 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
C9 #9 H93 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
O10 #10 H10 #19 6 21 0 0.976 0.972 0.004 0.008 7.794
TOTAL BOND STRAIN ENERGY = 0.9993
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 8 1 0 116.285 114.240 2.045 0.107 1.182
N2 N1 #1 C7 9 8 1 0 114.582 114.240 0.342 0.003 1.182
C6 N1 #1 C7 1 8 1 0 112.915 107.018 5.897 0.797 1.090
N1 N2 #2 C3 8 9 3 0 115.403 108.822 6.581 1.255 1.386
N2 C3 #3 N4 9 3 9 1 126.603 120.094 6.509 0.992 1.119
N2 C3 #3 C8 9 3 1 0 119.171 119.788 -0.617 0.008 0.978
N4 C3 #3 C8 9 3 1 1 114.227 115.132 -0.905 0.019 1.038
C3 N4 #4 N5 3 9 9 1 119.060 108.355 10.705 3.231 1.390
N4 N5 #5 C6 9 9 1 0 119.335 110.005 9.330 2.330 1.306
N1 C6 #6 N5 8 1 9 0 111.949 114.080 -2.131 0.114 1.133
N1 C6 #6 C9 8 1 1 0 112.885 108.290 4.595 0.348 0.777
N1 C6 #6 H1 8 1 5 0 110.120 110.297 -0.177 0.000 0.653
N5 C6 #6 C9 9 1 1 0 105.643 108.194 -2.551 0.165 1.136
N5 C6 #6 H1 9 1 5 0 106.898 109.894 -2.996 0.147 0.733
C9 C6 #6 H1 1 1 5 0 109.075 110.549 -1.474 0.031 0.636
N1 C7 #7 O10 8 1 6 0 109.673 112.223 -2.550 0.193 1.333
N1 C7 #7 H71 8 1 5 0 114.196 110.297 3.899 0.212 0.653
N1 C7 #7 H72 8 1 5 0 109.475 110.297 -0.822 0.010 0.653
O10 C7 #7 H71 6 1 5 0 109.314 108.577 0.737 0.009 0.781
O10 C7 #7 H72 6 1 5 0 107.750 108.577 -0.827 0.012 0.781
H71 C7 #7 H72 5 1 5 0 106.200 108.836 -2.636 0.080 0.516
C3 C8 #8 H81 3 1 5 0 109.418 108.385 1.033 0.015 0.650
C3 C8 #8 H82 3 1 5 0 110.720 108.385 2.335 0.076 0.650
C3 C8 #8 H83 3 1 5 0 109.413 108.385 1.028 0.015 0.650
H81 C8 #8 H82 5 1 5 0 109.124 108.836 0.288 0.001 0.516
H81 C8 #8 H83 5 1 5 0 109.004 108.836 0.168 0.000 0.516
H82 C8 #8 H83 5 1 5 0 109.134 108.836 0.298 0.001 0.516
C6 C9 #9 H91 1 1 5 0 112.358 110.549 1.809 0.045 0.636
C6 C9 #9 H92 1 1 5 0 110.496 110.549 -0.053 0.000 0.636
C6 C9 #9 H93 1 1 5 0 111.153 110.549 0.604 0.005 0.636
H91 C9 #9 H92 5 1 5 0 107.026 108.836 -1.810 0.038 0.516
H91 C9 #9 H93 5 1 5 0 108.427 108.836 -0.409 0.002 0.516
H92 C9 #9 H93 5 1 5 0 107.154 108.836 -1.682 0.032 0.516
C7 O10 #10 H10 1 6 21 0 101.526 106.503 -4.977 0.446 0.793
TOTAL ANGLE STRAIN ENERGY = 10.7400
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N2 N1 #1 C6 9 8 1 0 116.285 2.045 0.024 0.038 0.300
C6 N1 #1 N2 1 8 9 0 116.285 2.045 0.020 0.031 0.300
N2 N1 #1 C7 9 8 1 0 114.582 0.342 0.024 0.006 0.300
C7 N1 #1 N2 1 8 9 0 114.582 0.342 0.007 0.002 0.300
C6 N1 #1 C7 1 8 1 0 112.915 5.897 0.020 0.094 0.312
C7 N1 #1 C6 1 8 1 0 112.915 5.897 0.007 0.035 0.312
N1 N2 #2 C3 8 9 3 0 115.403 6.581 0.024 0.121 0.300
C3 N2 #2 N1 3 9 8 0 115.403 6.581 0.011 0.056 0.300
N2 C3 #3 N4 9 3 9 1 126.603 6.509 0.011 0.055 0.300
N4 C3 #3 N2 9 3 9 1 126.603 6.509 0.015 0.072 0.300
N2 C3 #3 C8 9 3 1 0 119.171 -0.617 0.011 -0.005 0.300
C8 C3 #3 N2 1 3 9 0 119.171 -0.617 0.011 -0.005 0.300
N4 C3 #3 C8 9 3 1 2 114.227 -0.905 0.015 -0.010 0.300
C8 C3 #3 N4 1 3 9 2 114.227 -0.905 0.011 -0.008 0.300
C3 N4 #4 N5 3 9 9 1 119.060 10.705 0.015 0.118 0.300
N5 N4 #4 C3 9 9 3 1 119.060 10.705 0.010 0.080 0.300
N4 N5 #5 C6 9 9 1 0 119.335 9.330 0.010 0.070 0.300
C6 N5 #5 N4 1 9 9 0 119.335 9.330 0.024 0.168 0.300
N1 C6 #6 N5 8 1 9 0 111.949 -2.131 0.020 -0.033 0.300
N5 C6 #6 N1 9 1 8 0 111.949 -2.131 0.024 -0.038 0.300
N1 C6 #6 C9 8 1 1 0 112.885 4.595 0.020 0.066 0.282
C9 C6 #6 N1 1 1 8 0 112.885 4.595 0.023 0.037 0.136
N1 C6 #6 H1 8 1 5 0 110.120 -0.177 0.020 -0.003 0.358
H1 C6 #6 N1 5 1 8 0 110.120 -0.177 0.005 0.000 0.027
N5 C6 #6 C9 9 1 1 0 105.643 -2.551 0.024 -0.046 0.300
C9 C6 #6 N5 1 1 9 0 105.643 -2.551 0.023 -0.045 0.300
N5 C6 #6 H1 9 1 5 0 106.898 -2.996 0.024 -0.075 0.418
H1 C6 #6 N5 5 1 9 0 106.898 -2.996 0.005 -0.001 0.040
C9 C6 #6 H1 1 1 5 0 109.075 -1.474 0.023 -0.020 0.227
H1 C6 #6 C9 5 1 1 0 109.075 -1.474 0.005 -0.001 0.070
N1 C7 #7 O10 8 1 6 0 109.673 -2.550 0.007 -0.014 0.300
O10 C7 #7 N1 6 1 8 0 109.673 -2.550 -0.003 0.006 0.300
N1 C7 #7 H71 8 1 5 0 114.196 3.899 0.007 0.026 0.358
H71 C7 #7 N1 5 1 8 0 114.196 3.899 -0.001 0.000 0.027
N1 C7 #7 H72 8 1 5 0 109.475 -0.822 0.007 -0.006 0.358
H72 C7 #7 N1 5 1 8 0 109.475 -0.822 0.003 0.000 0.027
O10 C7 #7 H71 6 1 5 0 109.314 0.737 -0.003 -0.002 0.436
H71 C7 #7 O10 5 1 6 0 109.314 0.737 -0.001 0.000 0.013
O10 C7 #7 H72 6 1 5 0 107.750 -0.827 -0.003 0.003 0.436
H72 C7 #7 O10 5 1 6 0 107.750 -0.827 0.003 0.000 0.013
H71 C7 #7 H72 5 1 5 0 106.200 -2.636 -0.001 0.000 0.115
H72 C7 #7 H71 5 1 5 0 106.200 -2.636 0.003 -0.002 0.115
C3 C8 #8 H81 3 1 5 0 109.418 1.033 0.011 0.005 0.157
H81 C8 #8 C3 5 1 3 0 109.418 1.033 0.001 0.000 0.115
C3 C8 #8 H82 3 1 5 0 110.720 2.335 0.011 0.010 0.157
H82 C8 #8 C3 5 1 3 0 110.720 2.335 0.000 0.000 0.115
C3 C8 #8 H83 3 1 5 0 109.413 1.028 0.011 0.005 0.157
H83 C8 #8 C3 5 1 3 0 109.413 1.028 0.001 0.000 0.115
H81 C8 #8 H82 5 1 5 0 109.124 0.288 0.001 0.000 0.115
H82 C8 #8 H81 5 1 5 0 109.124 0.288 0.000 0.000 0.115
H81 C8 #8 H83 5 1 5 0 109.004 0.168 0.001 0.000 0.115
H83 C8 #8 H81 5 1 5 0 109.004 0.168 0.001 0.000 0.115
H82 C8 #8 H83 5 1 5 0 109.134 0.298 0.000 0.000 0.115
H83 C8 #8 H82 5 1 5 0 109.134 0.298 0.001 0.000 0.115
C6 C9 #9 H91 1 1 5 0 112.358 1.809 0.023 0.024 0.227
H91 C9 #9 C6 5 1 1 0 112.358 1.809 0.000 0.000 0.070
C6 C9 #9 H92 1 1 5 0 110.496 -0.053 0.023 -0.001 0.227
H92 C9 #9 C6 5 1 1 0 110.496 -0.053 0.003 0.000 0.070
C6 C9 #9 H93 1 1 5 0 111.153 0.604 0.023 0.008 0.227
H93 C9 #9 C6 5 1 1 0 111.153 0.604 0.003 0.000 0.070
H91 C9 #9 H92 5 1 5 0 107.026 -1.810 0.000 0.000 0.115
H92 C9 #9 H91 5 1 5 0 107.026 -1.810 0.003 -0.002 0.115
H91 C9 #9 H93 5 1 5 0 108.427 -0.409 0.000 0.000 0.115
H93 C9 #9 H91 5 1 5 0 108.427 -0.409 0.003 0.000 0.115
H92 C9 #9 H93 5 1 5 0 107.154 -1.682 0.003 -0.002 0.115
H93 C9 #9 H92 5 1 5 0 107.154 -1.682 0.003 -0.001 0.115
C7 O10 #10 H10 1 6 21 0 101.526 -4.977 -0.003 0.009 0.256
H10 O10 #10 C7 21 6 1 0 101.526 -4.977 0.004 -0.007 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8170
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C6 C7 #7 9 8 1 1 40.263 0.000 0.000
N2 N1 C7 C6 #6 9 8 1 1 -39.585 0.000 0.000
C6 N1 C7 N2 #2 1 8 1 9 38.985 0.000 0.000
N2 C3 N4 C8 #8 9 3 9 1 0.000 0.000 0.130
N2 C3 C8 N4 #4 9 3 1 9 0.000 0.000 0.130
N4 C3 C8 N2 #2 9 3 1 9 0.000 0.000 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 N2 #2 C3 #3 N4 8 9 3 9 0 1.433 0.010 0.000 16.000 0.000
N1 N2 #2 C3 #3 C8 8 9 3 1 0 -178.506 0.011 0.000 16.000 0.000
N1 C6 #6 N5 #5 N4 8 1 9 9 0 -25.226 0.000 0.000 0.000 0.000
N1 C6 #6 C9 #9 H91 8 1 1 5 0 67.857 -1.558 -0.744 -1.235 0.337
N1 C6 #6 C9 #9 H92 8 1 1 5 0 -172.687 -0.011 -0.744 -1.235 0.337
N1 C6 #6 C9 #9 H93 8 1 1 5 0 -53.854 -1.388 -0.744 -1.235 0.337
N1 C7 #7 O10 #10 H10 8 1 6 21 0 -40.778 0.047 0.000 0.000 0.200
N2 N1 #1 C6 #6 N5 9 8 1 9 0 39.237 0.014 0.000 -0.300 0.500
N2 N1 #1 C6 #6 C9 9 8 1 1 0 158.292 0.104 0.000 -0.300 0.500
N2 N1 #1 C6 #6 H1 9 8 1 5 0 -79.539 -0.170 0.000 -0.300 0.500
N2 N1 #1 C7 #7 O10 9 8 1 6 0 59.163 -0.221 0.000 -0.300 0.500
N2 N1 #1 C7 #7 H71 9 8 1 5 0 -177.763 0.001 0.000 -0.300 0.500
N2 N1 #1 C7 #7 H72 9 8 1 5 0 -58.861 -0.219 0.000 -0.300 0.500
N2 C3 #3 N4 #4 N5 9 3 9 9 1 13.451 0.097 0.000 1.800 0.000
N2 C3 #3 C8 #8 H81 9 3 1 5 0 -120.651 0.596 0.000 0.400 0.300
N2 C3 #3 C8 #8 H82 9 3 1 5 0 -0.336 0.300 0.000 0.400 0.300
N2 C3 #3 C8 #8 H83 9 3 1 5 0 119.988 0.600 0.000 0.400 0.300
C3 N2 #2 N1 #1 C6 3 9 8 1 0 -28.100 0.799 0.000 3.600 0.000
C3 N2 #2 N1 #1 C7 3 9 8 1 0 -162.808 0.315 0.000 3.600 0.000
C3 N4 #4 N5 #5 C6 3 9 9 1 0 0.675 0.002 0.000 12.000 0.000
N4 C3 #3 C8 #8 H81 9 3 1 5 2 59.403 0.371 0.000 0.500 0.350
N4 C3 #3 C8 #8 H82 9 3 1 5 2 179.718 0.000 0.000 0.500 0.350
N4 C3 #3 C8 #8 H83 9 3 1 5 2 -59.958 0.375 0.000 0.500 0.350
N4 N5 #5 C6 #6 C9 9 9 1 1 0 -148.472 0.000 0.000 0.000 0.000
N4 N5 #5 C6 #6 H1 9 9 1 5 0 95.440 0.000 0.000 0.000 0.000
N5 N4 #4 C3 #3 C8 9 9 3 1 1 -166.608 0.097 0.000 1.800 0.000
N5 C6 #6 N1 #1 C7 9 1 8 1 0 174.676 0.007 0.000 -0.300 0.500
N5 C6 #6 C9 #9 H91 9 1 1 5 0 -169.493 0.022 0.000 0.000 0.300
N5 C6 #6 C9 #9 H92 9 1 1 5 0 -50.036 0.020 0.000 0.000 0.300
N5 C6 #6 C9 #9 H93 9 1 1 5 0 68.796 0.016 0.000 0.000 0.300
C6 N1 #1 C7 #7 O10 1 8 1 6 0 -77.063 -0.192 0.000 -0.300 0.500
C6 N1 #1 C7 #7 H71 1 8 1 5 0 46.011 0.206 0.393 -0.385 0.562
C6 N1 #1 C7 #7 H72 1 8 1 5 0 164.913 0.064 0.393 -0.385 0.562
C7 N1 #1 C6 #6 C9 1 8 1 1 0 -66.269 0.358 -0.439 0.786 0.272
C7 N1 #1 C6 #6 H1 1 8 1 5 0 55.900 0.049 0.393 -0.385 0.562
H71 C7 #7 O10 #10 H10 5 1 6 21 0 -166.688 0.034 0.596 -0.276 0.346
H72 C7 #7 O10 #10 H10 5 1 6 21 0 78.313 0.167 0.596 -0.276 0.346
H91 C9 #9 C6 #6 H1 5 1 1 5 0 -54.897 -0.698 0.284 -1.386 0.314
H92 C9 #9 C6 #6 H1 5 1 1 5 0 64.559 -0.923 0.284 -1.386 0.314
H93 C9 #9 C6 #6 H1 5 1 1 5 0 -176.608 -0.002 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -0.7032
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
38.397 14.805 31.498 -16.693 25.986 -2.394
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 N1 #1 2.713 2.814 4.334 -1.519 9.264 3.917 0.071
N5 #5 N2 #2 2.775 1.518 2.601 -1.082 10.909 3.789 0.072
C6 #6 C3 #3 2.650 3.816 5.624 -1.807 28.558 3.961 0.068
C7 #7 C3 #3 3.539 -0.007 0.275 -0.282 22.898 3.961 0.068
C7 #7 N4 #4 4.132 -0.060 0.029 -0.090 -9.214 3.867 0.069
C7 #7 N5 #5 3.754 -0.067 0.101 -0.168 -8.858 3.867 0.069
C8 #8 N1 #1 3.654 -0.039 0.207 -0.245 -1.998 3.984 0.070
C8 #8 N5 #5 3.575 -0.046 0.186 -0.231 -1.031 3.867 0.069
C8 #8 C6 #6 4.130 -0.063 0.037 -0.099 2.501 3.938 0.068
C9 #9 N2 #2 3.721 -0.065 0.113 -0.178 0.000 3.867 0.069
C9 #9 C3 #3 4.022 -0.067 0.056 -0.123 0.000 3.961 0.068
C9 #9 N4 #4 3.522 -0.032 0.223 -0.255 0.000 3.867 0.069
C9 #9 C7 #7 3.035 0.725 1.458 -0.733 0.000 3.938 0.068
O10 #10 N2 #2 2.809 0.901 1.740 -0.840 29.800 3.682 0.073
O10 #10 C3 #3 3.887 -0.066 0.050 -0.116 -34.416 3.799 0.067
O10 #10 N5 #5 4.279 -0.044 0.010 -0.054 12.831 3.682 0.073
O10 #10 C6 #6 3.015 0.407 0.986 -0.580 -28.508 3.771 0.068
O10 #10 C9 #9 3.868 -0.066 0.049 -0.115 0.000 3.771 0.068
H71 #11 N2 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031
H71 #11 C6 #6 2.665 0.516 0.909 -0.393 0.000 3.599 0.028
H71 #11 C9 #9 2.678 0.485 0.865 -0.381 0.000 3.599 0.028
H72 #12 N2 #2 2.647 0.416 0.789 -0.373 0.000 3.489 0.031
H72 #12 C3 #3 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027
H72 #12 C6 #6 3.370 -0.022 0.064 -0.086 0.000 3.599 0.028
H81 #13 N2 #2 3.131 -0.006 0.120 -0.126 0.000 3.489 0.031
H81 #13 N4 #4 2.691 0.329 0.665 -0.335 0.000 3.489 0.031
H81 #13 N5 #5 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031
H82 #14 N1 #1 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028
H82 #14 N2 #2 2.527 0.749 1.251 -0.502 0.000 3.489 0.031
H82 #14 N4 #4 3.351 -0.029 0.052 -0.081 0.000 3.489 0.031
H83 #15 N2 #2 3.128 -0.006 0.122 -0.127 0.000 3.489 0.031
H83 #15 N4 #4 2.695 0.322 0.654 -0.332 0.000 3.489 0.031
H91 #16 N1 #1 2.859 0.250 0.528 -0.278 0.000 3.667 0.028
H91 #16 N5 #5 3.377 -0.030 0.047 -0.077 0.000 3.489 0.031
H91 #16 C7 #7 2.834 0.217 0.482 -0.265 0.000 3.599 0.028
H91 #16 O10 #10 3.593 -0.030 0.013 -0.042 0.000 3.325 0.035
H91 #16 H71 #11 2.132 0.575 0.942 -0.367 0.000 2.970 0.022
H92 #17 N1 #1 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028
H92 #17 N4 #4 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031
H92 #17 N5 #5 2.563 0.633 1.091 -0.459 0.000 3.489 0.031
H93 #18 N1 #1 2.737 0.459 0.827 -0.368 0.000 3.667 0.028
H93 #18 N4 #4 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031
H93 #18 N5 #5 2.727 0.270 0.577 -0.308 0.000 3.489 0.031
H93 #18 C7 #7 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028
H93 #18 H71 #11 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022
H10 #19 N1 #1 2.286 0.017 0.107 -0.090 -20.769 2.657 0.017
H10 #19 N2 #2 2.240 0.008 0.092 -0.084 -29.175 2.561 0.018
H10 #19 C3 #3 3.256 -0.033 0.039 -0.071 24.110 3.299 0.033
H10 #19 C6 #6 3.080 -0.027 0.072 -0.099 21.901 3.276 0.033
H10 #19 H71 #11 2.790 -0.021 0.021 -0.043 0.000 2.792 0.021
H10 #19 H72 #12 2.319 0.060 0.201 -0.141 0.000 2.792 0.021
H1 #20 N2 #2 2.851 0.125 0.357 -0.232 0.000 3.489 0.031
H1 #20 C3 #3 3.096 0.040 0.195 -0.155 0.000 3.633 0.027
H1 #20 N4 #4 2.889 0.095 0.308 -0.213 0.000 3.489 0.031
H1 #20 C7 #7 2.675 0.491 0.875 -0.383 0.000 3.599 0.028
H1 #20 O10 #10 2.713 0.146 0.411 -0.265 0.000 3.325 0.035
H1 #20 H71 #11 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022
H1 #20 H91 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022
H1 #20 H92 #17 2.527 0.033 0.156 -0.123 0.000 2.970 0.022
H1 #20 H93 #18 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022
H1 #20 H10 #19 2.804 -0.021 0.020 -0.041 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C) 981051411
New Structure Name/Conformational Index: DUGMUN
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 -O- N1 #2 N=C N2 #3 NSP C1 #4 C=N
C2 #5 CSP C3 #6 CB C4 #7 CB C5 #8 CB
C6 #9 CB C7 #10 CB C8 #11 CB H1 #12 HO
H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC
H8 #17 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 N1 #2 9 N2 #3 42 C1 #4 3
C2 #5 4 C3 #6 37 C4 #7 37 C5 #8 37
C6 #9 37 C7 #10 37 C8 #11 37 H1 #12 21
H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5
H8 #17 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000
H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.337 N1 #2 -0.513 N2 #3 -0.557 C1 #4 0.469
C2 #5 0.452 C3 #6 0.086 C4 #7 -0.150 C5 #8 -0.150
C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 H1 #12 0.400
H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150
H8 #17 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 83.65887
Bond Stretching 1.85390
Angle Bending 5.51237
Out-of-Plane Bending 0.00000
Stretch-Bend 0.76949
Bond Torsion
Rotatable Bonds 0.00000
Ring Bonds 0.00000
Total Torsion 0.00000
Nonbonded
vdW Repulsion 39.25299
vdW Attraction -17.00959
Net vdW 22.24339
Electrostatic 53.27971
RMS gradient = 4.40E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 N1 #2 6 9 0 1.402 1.395 0.007 0.014 4.491
O1 #1 H1 #12 6 21 0 0.976 0.972 0.004 0.010 7.794
N1 #2 C1 #4 9 3 0 1.304 1.290 0.014 0.135 10.077
N2 #3 C2 #5 42 4 0 1.164 1.160 0.004 0.015 16.582
C1 #4 C2 #5 3 4 1 1.452 1.438 0.014 0.066 5.135
C1 #4 C3 #6 3 37 1 1.485 1.457 0.028 0.244 4.488
C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.325 5.573
C3 #6 C8 #11 37 37 0 1.403 1.374 0.029 0.314 5.573
C4 #7 C5 #8 37 37 0 1.397 1.374 0.023 0.196 5.573
C4 #7 H4 #13 37 5 0 1.088 1.084 0.004 0.007 5.306
C5 #8 C6 #9 37 37 0 1.393 1.374 0.019 0.140 5.573
C5 #8 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306
C6 #9 C7 #10 37 37 0 1.394 1.374 0.020 0.149 5.573
C6 #9 H6 #15 37 5 0 1.088 1.084 0.004 0.005 5.306
C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.218 5.573
C7 #10 H7 #16 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #11 H8 #17 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 1.8539
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.903 101.592 1.311 0.042 1.115
O1 N1 #2 C1 6 9 3 0 113.235 106.872 6.363 1.339 1.579
N1 C1 #4 C2 9 3 4 1 118.593 109.833 8.760 1.883 1.192
N1 C1 #4 C3 9 3 37 1 122.314 119.569 2.745 0.162 0.997
C2 C1 #4 C3 4 3 37 2 119.092 114.081 5.011 0.512 0.964
N2 C2 #5 C1 42 4 3 1 176.828 180.000 -3.172 0.103 0.469
C1 C3 #6 C4 3 37 37 1 118.841 114.475 4.366 0.323 0.798
C1 C3 #6 C8 3 37 37 1 122.058 114.475 7.583 0.953 0.798
C4 C3 #6 C8 37 37 37 0 119.101 119.977 -0.876 0.011 0.669
C3 C4 #7 C5 37 37 37 0 120.463 119.977 0.486 0.003 0.669
C3 C4 #7 H4 37 37 5 0 120.704 120.571 0.133 0.000 0.563
C5 C4 #7 H4 37 37 5 0 118.834 120.571 -1.737 0.038 0.563
C4 C5 #8 C6 37 37 37 0 120.022 119.977 0.045 0.000 0.669
C4 C5 #8 H5 37 37 5 0 119.959 120.571 -0.612 0.005 0.563
C6 C5 #8 H5 37 37 5 0 120.019 120.571 -0.552 0.004 0.563
C5 C6 #9 C7 37 37 37 0 119.992 119.977 0.015 0.000 0.669
C5 C6 #9 H6 37 37 5 0 120.000 120.571 -0.571 0.004 0.563
C7 C6 #9 H6 37 37 5 0 120.007 120.571 -0.564 0.004 0.563
C6 C7 #10 C8 37 37 37 0 120.225 119.977 0.248 0.001 0.669
C6 C7 #10 H7 37 37 5 0 119.857 120.571 -0.714 0.006 0.563
C8 C7 #10 H7 37 37 5 0 119.918 120.571 -0.653 0.005 0.563
C3 C8 #11 C7 37 37 37 0 120.198 119.977 0.221 0.001 0.669
C3 C8 #11 H8 37 37 5 0 121.920 120.571 1.349 0.022 0.563
C7 C8 #11 H8 37 37 5 0 117.883 120.571 -2.688 0.091 0.563
TOTAL ANGLE STRAIN ENERGY = 5.5124
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 O1 #1 H1 9 6 21 0 102.903 1.311 0.007 0.007 0.300
H1 O1 #1 N1 21 6 9 0 102.903 1.311 0.004 0.001 0.100
O1 N1 #2 C1 6 9 3 0 113.235 6.363 0.007 0.032 0.300
C1 N1 #2 O1 3 9 6 0 113.235 6.363 0.014 0.066 0.300
N1 C1 #4 C2 9 3 4 1 118.593 8.760 0.014 0.091 0.300
C2 C1 #4 N1 4 3 9 1 118.593 8.760 0.014 0.090 0.300
N1 C1 #4 C3 9 3 37 2 122.314 2.745 0.014 0.029 0.300
C3 C1 #4 N1 37 3 9 2 122.314 2.745 0.028 0.059 0.300
C2 C1 #4 C3 4 3 37 3 119.092 5.011 0.014 0.051 0.300
C3 C1 #4 C2 37 3 4 3 119.092 5.011 0.028 0.107 0.300
C1 C3 #6 C4 3 37 37 1 118.841 4.366 0.028 0.056 0.179
C4 C3 #6 C1 37 37 3 1 118.841 4.366 0.029 0.070 0.217
C1 C3 #6 C8 3 37 37 1 122.058 7.583 0.028 0.096 0.179
C8 C3 #6 C1 37 37 3 1 122.058 7.583 0.029 0.119 0.217
C4 C3 #6 C8 37 37 37 0 119.101 -0.876 0.029 0.027 -0.411
C8 C3 #6 C4 37 37 37 0 119.101 -0.876 0.029 0.026 -0.411
C3 C4 #7 C5 37 37 37 0 120.463 0.486 0.029 -0.015 -0.411
C5 C4 #7 C3 37 37 37 0 120.463 0.486 0.023 -0.011 -0.411
C3 C4 #7 H4 37 37 5 0 120.704 0.133 0.029 0.002 0.250
H4 C4 #7 C3 5 37 37 0 120.704 0.133 0.004 0.000 0.279
C5 C4 #7 H4 37 37 5 0 118.834 -1.737 0.023 -0.025 0.250
H4 C4 #7 C5 5 37 37 0 118.834 -1.737 0.004 -0.005 0.279
C4 C5 #8 C6 37 37 37 0 120.022 0.045 0.023 -0.001 -0.411
C6 C5 #8 C4 37 37 37 0 120.022 0.045 0.019 -0.001 -0.411
C4 C5 #8 H5 37 37 5 0 119.959 -0.612 0.023 -0.009 0.250
H5 C5 #8 C4 5 37 37 0 119.959 -0.612 0.004 -0.002 0.279
C6 C5 #8 H5 37 37 5 0 120.019 -0.552 0.019 -0.007 0.250
H5 C5 #8 C6 5 37 37 0 120.019 -0.552 0.004 -0.001 0.279
C5 C6 #9 C7 37 37 37 0 119.992 0.015 0.019 0.000 -0.411
C7 C6 #9 C5 37 37 37 0 119.992 0.015 0.020 0.000 -0.411
C5 C6 #9 H6 37 37 5 0 120.000 -0.571 0.019 -0.007 0.250
H6 C6 #9 C5 5 37 37 0 120.000 -0.571 0.004 -0.001 0.279
C7 C6 #9 H6 37 37 5 0 120.007 -0.564 0.020 -0.007 0.250
H6 C6 #9 C7 5 37 37 0 120.007 -0.564 0.004 -0.001 0.279
C6 C7 #10 C8 37 37 37 0 120.225 0.248 0.020 -0.005 -0.411
C8 C7 #10 C6 37 37 37 0 120.225 0.248 0.024 -0.006 -0.411
C6 C7 #10 H7 37 37 5 0 119.857 -0.714 0.020 -0.009 0.250
H7 C7 #10 C6 5 37 37 0 119.857 -0.714 0.004 -0.002 0.279
C8 C7 #10 H7 37 37 5 0 119.918 -0.653 0.024 -0.010 0.250
H7 C7 #10 C8 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279
C3 C8 #11 C7 37 37 37 0 120.198 0.221 0.029 -0.007 -0.411
C7 C8 #11 C3 37 37 37 0 120.198 0.221 0.024 -0.005 -0.411
C3 C8 #11 H8 37 37 5 0 121.920 1.349 0.029 0.024 0.250
H8 C8 #11 C3 5 37 37 0 121.920 1.349 0.004 0.004 0.279
C7 C8 #11 H8 37 37 5 0 117.883 -2.688 0.024 -0.040 0.250
H8 C8 #11 C7 5 37 37 0 117.883 -2.688 0.004 -0.007 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7695
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C3 #6 9 3 4 37 0.000 0.000 0.130
N1 C1 C3 C2 #5 9 3 37 4 0.000 0.000 0.130
C2 C1 C3 N1 #2 4 3 37 9 0.000 0.000 0.130
C1 C3 C4 C8 #11 3 37 37 37 0.000 0.000 0.027
C1 C3 C8 C4 #7 3 37 37 37 0.000 0.000 0.027
C4 C3 C8 C1 #4 37 37 37 3 0.000 0.000 0.027
C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015
C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015
C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015
C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015
C5 C6 H6 C7 #10 37 37 5 37 0.000 0.000 0.015
C7 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015
C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015
C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015
C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015
C3 C8 C7 H8 #17 37 37 37 5 0.000 0.000 0.015
C3 C8 H8 C7 #10 37 37 5 37 0.000 0.000 0.015
C7 C8 H8 C3 #6 37 37 5 37 0.000 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 N1 #2 C1 #4 C2 6 9 3 4 0 0.007 0.000 0.000 16.000 0.000
O1 N1 #2 C1 #4 C3 6 9 3 37 0 -179.998 0.000 0.000 16.000 0.000
N1 C1 #4 C3 #6 C4 9 3 37 37 1 0.002 0.000 0.000 2.500 0.000
N1 C1 #4 C3 #6 C8 9 3 37 37 1 -179.996 0.000 0.000 2.500 0.000
C1 N1 #2 O1 #1 H1 3 9 6 21 0 180.000 0.000 0.000 3.600 0.000
C1 C3 #6 C4 #7 C5 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000
C1 C3 #6 C4 #7 H4 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000
C1 C3 #6 C8 #11 C7 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000
C1 C3 #6 C8 #11 H8 3 37 37 5 0 -0.004 0.000 0.000 7.000 0.000
C2 C1 #4 C3 #6 C4 4 3 37 37 1 179.997 0.000 0.000 2.500 0.000
C2 C1 #4 C3 #6 C8 4 3 37 37 1 -0.001 0.000 0.000 2.500 0.000
C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000
C3 C4 #7 C5 #8 H5 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C3 C8 #11 C7 #10 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C3 C8 #11 C7 #10 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000
C4 C3 #6 C8 #11 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C4 C3 #6 C8 #11 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000
C4 C5 #8 C6 #9 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000
C5 C4 #7 C3 #6 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000
C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000
C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C8 C3 #6 C4 #7 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000
C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000
H4 C4 #7 C5 #8 H5 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000
H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000
H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
75.523 22.243 39.253 -17.010 53.280 0.000
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N2 #3 O1 #1 3.311 0.009 0.324 -0.316 18.549 3.742 0.071
N2 #3 N1 #2 3.456 -0.018 0.269 -0.286 20.303 3.841 0.072
C2 #5 O1 #1 2.551 4.533 6.516 -1.983 -14.586 3.909 0.064
C3 #6 O1 #1 3.673 -0.047 0.149 -0.197 -1.943 3.936 0.063
C3 #6 N2 #3 3.556 0.025 0.344 -0.319 -3.316 4.055 0.068
C4 #7 O1 #1 4.257 -0.052 0.023 -0.075 3.897 3.936 0.063
C4 #7 N1 #2 2.862 1.920 3.103 -1.183 6.581 4.015 0.066
C4 #7 C2 #5 3.803 -0.032 0.217 -0.249 -4.383 4.174 0.068
C5 #8 N1 #2 4.258 -0.059 0.031 -0.090 5.931 4.015 0.066
C5 #8 C1 #4 3.778 -0.042 0.184 -0.227 -4.575 4.095 0.067
C6 #9 C1 #4 4.290 -0.062 0.037 -0.099 -5.381 4.095 0.067
C6 #9 C3 #6 2.805 3.822 5.631 -1.810 -1.128 4.193 0.068
C7 #10 C1 #4 3.803 -0.047 0.170 -0.217 -4.545 4.095 0.067
C7 #10 C2 #5 4.335 -0.064 0.042 -0.106 -5.136 4.174 0.068
C7 #10 C4 #7 2.788 4.048 5.927 -1.879 1.974 4.193 0.068
C8 #11 N1 #2 3.717 -0.045 0.175 -0.220 5.088 4.015 0.066
C8 #11 N2 #3 3.624 -0.007 0.275 -0.283 7.554 4.055 0.068
C8 #11 C2 #5 2.937 2.265 3.577 -1.312 -5.655 4.174 0.068
C8 #11 C5 #8 2.794 3.975 5.832 -1.857 1.971 4.193 0.068
H1 #12 C1 #4 3.029 -0.019 0.095 -0.114 15.168 3.299 0.033
H1 #12 C2 #5 3.516 -0.030 0.019 -0.049 16.842 3.384 0.032
H4 #13 N1 #2 2.542 0.699 1.183 -0.484 -9.860 3.489 0.031
H4 #13 C1 #4 2.700 0.481 0.855 -0.375 6.368 3.633 0.027
H4 #13 C6 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H4 #13 C7 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H4 #13 C8 #11 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H5 #14 C3 #6 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025
H5 #14 C7 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025
H5 #14 C8 #11 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H5 #14 H4 #13 2.465 0.063 0.208 -0.145 2.228 2.970 0.022
H6 #15 C3 #6 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025
H6 #15 C4 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H6 #15 C8 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H6 #15 H5 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022
H7 #16 C3 #6 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H7 #16 C4 #7 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #16 C5 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025
H7 #16 H6 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H8 #17 N2 #3 2.971 0.078 0.271 -0.194 -9.186 3.563 0.030
H8 #17 C1 #4 2.787 0.315 0.621 -0.306 6.174 3.633 0.027
H8 #17 C2 #5 2.617 0.950 1.473 -0.523 8.443 3.763 0.025
H8 #17 C4 #7 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025
H8 #17 C5 #8 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H8 #17 C6 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H8 #17 H7 #16 2.449 0.072 0.223 -0.151 2.242 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-METHYLDIMESYLAMINE (AT -95 DEG.C) 981051411
New Structure Name/Conformational Index: DUGWIL01
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S
O3 #5 O2S O4 #6 O2S N1 #7 NSO2 C1 #8 CR
C2 #9 CR C3 #10 CR H1 #11 HC H2 #12 HC
H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC
H7 #17 HC H8 #18 HC H9 #19 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32
O3 #5 32 O4 #6 32 N1 #7 43 C1 #8 1
C2 #9 1 C3 #10 1 H1 #11 5 H2 #12 5
H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5
H7 #17 5 H8 #18 5 H9 #19 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000
O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 C1 #8 0.000
C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000 H9 #19 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650
O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.632 C1 #8 0.105
C2 #9 0.105 C3 #10 0.356 H1 #11 0.000 H2 #12 0.000
H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000
H7 #17 0.000 H8 #18 0.000 H9 #19 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -157.51275
Bond Stretching 0.85833
Angle Bending 4.12557
Out-of-Plane Bending 0.00000
Stretch-Bend -0.65498
Bond Torsion
Rotatable Bonds 8.04024
Ring Bonds 0.00000
Total Torsion 8.04024
Nonbonded
vdW Repulsion 24.90604
vdW Attraction -17.05698
Net vdW 7.84906
Electrostatic -177.73097
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #3 18 32 0 1.446 1.450 -0.004 0.010 10.748
S1 #1 O2 #4 18 32 0 1.450 1.450 0.000 0.000 10.748
S1 #1 N1 #7 18 43 0 1.671 1.710 -0.039 0.381 3.301
S1 #1 C1 #8 18 1 0 1.785 1.772 0.013 0.038 3.258
S2 #2 O3 #5 18 32 0 1.447 1.450 -0.003 0.007 10.748
S2 #2 O4 #6 18 32 0 1.451 1.450 0.001 0.001 10.748
S2 #2 N1 #7 18 43 0 1.672 1.710 -0.038 0.370 3.301
S2 #2 C2 #9 18 1 0 1.784 1.772 0.012 0.033 3.258
N1 #7 C3 #10 43 1 0 1.473 1.472 0.001 0.000 3.971
C1 #8 H1 #11 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #8 H2 #12 1 5 0 1.089 1.093 -0.004 0.007 4.766
C1 #8 H3 #13 1 5 0 1.091 1.093 -0.002 0.002 4.766
C2 #9 H4 #14 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #9 H5 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766
C2 #9 H6 #16 1 5 0 1.091 1.093 -0.002 0.001 4.766
C3 #10 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #10 H8 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #10 H9 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.8583
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.348 120.924 -1.576 0.086 1.569
O1 S1 #1 N1 32 18 43 0 109.393 108.548 0.845 0.024 1.569
O1 S1 #1 C1 32 18 1 0 108.222 107.066 1.156 0.042 1.446
O2 S1 #1 N1 32 18 43 0 107.568 108.548 -0.980 0.033 1.569
O2 S1 #1 C1 32 18 1 0 107.116 107.066 0.050 0.000 1.446
N1 S1 #1 C1 43 18 1 0 104.146 98.014 6.132 1.143 1.449
O3 S2 #2 O4 32 18 32 0 119.440 120.924 -1.484 0.077 1.569
O3 S2 #2 N1 32 18 43 0 108.510 108.548 -0.038 0.000 1.569
O3 S2 #2 C2 32 18 1 0 109.501 107.066 2.435 0.185 1.446
O4 S2 #2 N1 32 18 43 0 107.208 108.548 -1.340 0.062 1.569
O4 S2 #2 C2 32 18 1 0 106.460 107.066 -0.606 0.012 1.446
N1 S2 #2 C2 43 18 1 0 104.758 98.014 6.744 1.377 1.449
S1 N1 #7 S2 18 43 18 0 120.018 120.463 -0.445 0.005 1.144
S1 N1 #7 C3 18 43 1 0 116.380 115.011 1.369 0.045 1.116
S2 N1 #7 C3 18 43 1 0 114.333 115.011 -0.678 0.011 1.116
S1 C1 #8 H1 18 1 5 0 107.353 106.855 0.498 0.004 0.663
S1 C1 #8 H2 18 1 5 0 110.198 106.855 3.343 0.159 0.663
S1 C1 #8 H3 18 1 5 0 109.420 106.855 2.565 0.094 0.663
H1 C1 #8 H2 5 1 5 0 108.975 108.836 0.139 0.000 0.516
H1 C1 #8 H3 5 1 5 0 109.252 108.836 0.416 0.002 0.516
H2 C1 #8 H3 5 1 5 0 111.544 108.836 2.708 0.081 0.516
S2 C2 #9 H4 18 1 5 0 107.392 106.855 0.537 0.004 0.663
S2 C2 #9 H5 18 1 5 0 110.408 106.855 3.553 0.179 0.663
S2 C2 #9 H6 18 1 5 0 109.046 106.855 2.191 0.069 0.663
H4 C2 #9 H5 5 1 5 0 108.656 108.836 -0.180 0.000 0.516
H4 C2 #9 H6 5 1 5 0 109.261 108.836 0.425 0.002 0.516
H5 C2 #9 H6 5 1 5 0 111.965 108.836 3.129 0.108 0.516
N1 C3 #10 H7 43 1 5 0 112.182 109.083 3.099 0.143 0.692
N1 C3 #10 H8 43 1 5 0 110.935 109.083 1.852 0.051 0.692
N1 C3 #10 H9 43 1 5 0 109.986 109.083 0.903 0.012 0.692
H7 C3 #10 H8 5 1 5 0 108.010 108.836 -0.826 0.008 0.516
H7 C3 #10 H9 5 1 5 0 105.914 108.836 -2.922 0.099 0.516
H8 C3 #10 H9 5 1 5 0 109.663 108.836 0.827 0.008 0.516
TOTAL ANGLE STRAIN ENERGY = 4.1256
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.348 -1.576 -0.004 0.006 0.404
O2 S1 #1 O1 32 18 32 0 119.348 -1.576 0.000 0.000 0.404
O1 S1 #1 N1 32 18 43 0 109.393 0.845 -0.004 -0.003 0.384
N1 S1 #1 O1 43 18 32 0 109.393 0.845 -0.039 -0.023 0.281
O1 S1 #1 C1 32 18 1 0 108.222 1.156 -0.004 -0.004 0.390
C1 S1 #1 O1 1 18 32 0 108.222 1.156 0.013 -0.003 -0.091
O2 S1 #1 N1 32 18 43 0 107.568 -0.980 0.000 0.000 0.384
N1 S1 #1 O2 43 18 32 0 107.568 -0.980 -0.039 0.027 0.281
O2 S1 #1 C1 32 18 1 0 107.116 0.050 0.000 0.000 0.390
C1 S1 #1 O2 1 18 32 0 107.116 0.050 0.013 0.000 -0.091
N1 S1 #1 C1 43 18 1 0 104.146 6.132 -0.039 -0.360 0.607
C1 S1 #1 N1 1 18 43 0 104.146 6.132 0.013 -0.002 -0.008
O3 S2 #2 O4 32 18 32 0 119.440 -1.484 -0.003 0.004 0.404
O4 S2 #2 O3 32 18 32 0 119.440 -1.484 0.001 -0.002 0.404
O3 S2 #2 N1 32 18 43 0 108.510 -0.038 -0.003 0.000 0.384
N1 S2 #2 O3 43 18 32 0 108.510 -0.038 -0.038 0.001 0.281
O3 S2 #2 C2 32 18 1 0 109.501 2.435 -0.003 -0.007 0.390
C2 S2 #2 O3 1 18 32 0 109.501 2.435 0.012 -0.007 -0.091
O4 S2 #2 N1 32 18 43 0 107.208 -1.340 0.001 -0.002 0.384
N1 S2 #2 O4 43 18 32 0 107.208 -1.340 -0.038 0.036 0.281
O4 S2 #2 C2 32 18 1 0 106.460 -0.606 0.001 -0.001 0.390
C2 S2 #2 O4 1 18 32 0 106.460 -0.606 0.012 0.002 -0.091
N1 S2 #2 C2 43 18 1 0 104.758 6.744 -0.038 -0.391 0.607
C2 S2 #2 N1 1 18 43 0 104.758 6.744 0.012 -0.002 -0.008
S1 N1 #7 S2 18 43 18 0 120.018 -0.445 -0.039 0.022 0.500
S2 N1 #7 S1 18 43 18 0 120.018 -0.445 -0.038 0.021 0.500
S1 N1 #7 C3 18 43 1 0 116.380 1.369 -0.039 -0.066 0.500
C3 N1 #7 S1 1 43 18 0 116.380 1.369 0.001 0.001 0.300
S2 N1 #7 C3 18 43 1 0 114.333 -0.678 -0.038 0.032 0.500
C3 N1 #7 S2 1 43 18 0 114.333 -0.678 0.001 0.000 0.300
S1 C1 #8 H1 18 1 5 0 107.353 0.498 0.013 0.004 0.218
H1 C1 #8 S1 5 1 18 0 107.353 0.498 0.000 0.000 0.121
S1 C1 #8 H2 18 1 5 0 110.198 3.343 0.013 0.024 0.218
H2 C1 #8 S1 5 1 18 0 110.198 3.343 -0.004 -0.004 0.121
S1 C1 #8 H3 18 1 5 0 109.420 2.565 0.013 0.018 0.218
H3 C1 #8 S1 5 1 18 0 109.420 2.565 -0.002 -0.002 0.121
H1 C1 #8 H2 5 1 5 0 108.975 0.139 0.000 0.000 0.115
H2 C1 #8 H1 5 1 5 0 108.975 0.139 -0.004 0.000 0.115
H1 C1 #8 H3 5 1 5 0 109.252 0.416 0.000 0.000 0.115
H3 C1 #8 H1 5 1 5 0 109.252 0.416 -0.002 0.000 0.115
H2 C1 #8 H3 5 1 5 0 111.544 2.708 -0.004 -0.003 0.115
H3 C1 #8 H2 5 1 5 0 111.544 2.708 -0.002 -0.002 0.115
S2 C2 #9 H4 18 1 5 0 107.392 0.537 0.012 0.004 0.218
H4 C2 #9 S2 5 1 18 0 107.392 0.537 0.000 0.000 0.121
S2 C2 #9 H5 18 1 5 0 110.408 3.553 0.012 0.023 0.218
H5 C2 #9 S2 5 1 18 0 110.408 3.553 -0.005 -0.005 0.121
S2 C2 #9 H6 18 1 5 0 109.046 2.191 0.012 0.014 0.218
H6 C2 #9 S2 5 1 18 0 109.046 2.191 -0.002 -0.001 0.121
H4 C2 #9 H5 5 1 5 0 108.656 -0.180 0.000 0.000 0.115
H5 C2 #9 H4 5 1 5 0 108.656 -0.180 -0.005 0.000 0.115
H4 C2 #9 H6 5 1 5 0 109.261 0.425 0.000 0.000 0.115
H6 C2 #9 H4 5 1 5 0 109.261 0.425 -0.002 0.000 0.115
H5 C2 #9 H6 5 1 5 0 111.965 3.129 -0.005 -0.004 0.115
H6 C2 #9 H5 5 1 5 0 111.965 3.129 -0.002 -0.002 0.115
N1 C3 #10 H7 43 1 5 0 112.182 3.099 0.001 0.002 0.300
H7 C3 #10 N1 5 1 43 0 112.182 3.099 0.001 0.000 0.100
N1 C3 #10 H8 43 1 5 0 110.935 1.852 0.001 0.001 0.300
H8 C3 #10 N1 5 1 43 0 110.935 1.852 0.001 0.001 0.100
N1 C3 #10 H9 43 1 5 0 109.986 0.903 0.001 0.001 0.300
H9 C3 #10 N1 5 1 43 0 109.986 0.903 0.002 0.000 0.100
H7 C3 #10 H8 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H8 C3 #10 H7 5 1 5 0 108.010 -0.826 0.001 0.000 0.115
H7 C3 #10 H9 5 1 5 0 105.914 -2.922 0.001 0.000 0.115
H9 C3 #10 H7 5 1 5 0 105.914 -2.922 0.002 -0.001 0.115
H8 C3 #10 H9 5 1 5 0 109.663 0.827 0.001 0.000 0.115
H9 C3 #10 H8 5 1 5 0 109.663 0.827 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6550
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
S1 N1 S2 C3 #10 18 43 18 1 31.041 0.000 0.000
S1 N1 C3 S2 #2 18 43 1 18 -29.893 0.000 0.000
S2 N1 C3 S1 #1 18 43 1 18 29.342 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 N1 #7 S2 #2 O3 18 43 18 32 0 -50.755 0.020 0.000 0.000 0.350
S1 N1 #7 S2 #2 O4 18 43 18 32 0 178.982 0.000 0.000 0.000 0.350
S1 N1 #7 S2 #2 C2 18 43 18 1 0 66.132 0.009 0.000 0.000 0.350
S1 N1 #7 C3 #10 H7 18 43 1 5 0 -29.011 0.119 0.357 -0.918 0.000
S1 N1 #7 C3 #10 H8 18 43 1 5 0 91.884 -0.744 0.357 -0.918 0.000
S1 N1 #7 C3 #10 H9 18 43 1 5 0 -146.616 -0.248 0.357 -0.918 0.000
S2 N1 #7 S1 #1 O1 18 43 18 32 0 -39.447 0.092 0.000 0.000 0.350
S2 N1 #7 S1 #1 O2 18 43 18 32 0 -170.479 0.021 0.000 0.000 0.350
S2 N1 #7 S1 #1 C1 18 43 18 1 0 76.058 0.058 0.000 0.000 0.350
S2 N1 #7 C3 #10 H7 18 43 1 5 0 -175.851 -0.004 0.357 -0.918 0.000
S2 N1 #7 C3 #10 H8 18 43 1 5 0 -54.956 -0.334 0.357 -0.918 0.000
S2 N1 #7 C3 #10 H9 18 43 1 5 0 66.544 -0.523 0.357 -0.918 0.000
O1 S1 #1 N1 #7 C3 32 18 43 1 0 175.694 0.029 1.588 1.499 1.410
O1 S1 #1 C1 #8 H1 32 18 1 5 0 -71.865 0.565 0.000 0.585 0.388
O1 S1 #1 C1 #8 H2 32 18 1 5 0 46.685 0.355 0.000 0.585 0.388
O1 S1 #1 C1 #8 H3 32 18 1 5 0 169.680 0.046 0.000 0.585 0.388
O2 S1 #1 N1 #7 C3 32 18 43 1 0 44.662 2.315 1.588 1.499 1.410
O2 S1 #1 C1 #8 H1 32 18 1 5 0 58.022 0.422 0.000 0.585 0.388
O2 S1 #1 C1 #8 H2 32 18 1 5 0 176.572 0.005 0.000 0.585 0.388
O2 S1 #1 C1 #8 H3 32 18 1 5 0 -60.432 0.443 0.000 0.585 0.388
O3 S2 #2 N1 #7 C3 32 18 43 1 0 94.779 3.096 1.588 1.499 1.410
O3 S2 #2 C2 #9 H4 32 18 1 5 0 -81.786 0.686 0.000 0.585 0.388
O3 S2 #2 C2 #9 H5 32 18 1 5 0 36.521 0.336 0.000 0.585 0.388
O3 S2 #2 C2 #9 H6 32 18 1 5 0 159.932 0.166 0.000 0.585 0.388
O4 S2 #2 N1 #7 C3 32 18 43 1 0 -35.485 2.451 1.588 1.499 1.410
O4 S2 #2 C2 #9 H4 32 18 1 5 0 48.630 0.363 0.000 0.585 0.388
O4 S2 #2 C2 #9 H5 32 18 1 5 0 166.937 0.074 0.000 0.585 0.388
O4 S2 #2 C2 #9 H6 32 18 1 5 0 -69.652 0.539 0.000 0.585 0.388
N1 S1 #1 C1 #8 H1 43 18 1 5 0 171.808 -0.003 0.000 -0.412 0.121
N1 S1 #1 C1 #8 H2 43 18 1 5 0 -69.642 -0.355 0.000 -0.412 0.121
N1 S1 #1 C1 #8 H3 43 18 1 5 0 53.354 -0.262 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H4 43 18 1 5 0 162.010 -0.014 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H5 43 18 1 5 0 -79.683 -0.369 0.000 -0.412 0.121
N1 S2 #2 C2 #9 H6 43 18 1 5 0 43.728 -0.176 0.000 -0.412 0.121
C1 S1 #1 N1 #7 C3 1 18 43 1 0 -68.801 -1.032 -0.914 -0.482 0.179
C2 S2 #2 N1 #7 C3 1 18 43 1 0 -148.335 -0.104 -0.914 -0.482 0.179
TOTAL TORSION STRAIN ENERGY = 8.0402
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-161.842 7.849 24.906 -17.057 -177.731 8.040
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O1 #3 S2 #2 3.136 0.524 1.517 -0.993 -67.715 3.830 0.136
O2 #4 S2 #2 4.078 -0.119 0.060 -0.180 -52.264 3.830 0.136
O3 #5 S1 #1 3.205 0.325 1.188 -0.864 -66.288 3.830 0.136
O3 #5 O1 #3 3.363 -0.054 0.193 -0.247 41.107 3.620 0.076
O4 #6 S1 #1 4.081 -0.119 0.060 -0.179 -52.225 3.830 0.136
C1 #8 S2 #2 3.543 -0.012 0.551 -0.563 9.719 3.968 0.135
C1 #8 O3 #5 3.117 0.249 0.745 -0.495 -7.169 3.795 0.069
C2 #9 S1 #1 3.439 0.101 0.785 -0.683 10.008 3.968 0.135
C2 #9 O1 #3 2.935 0.701 1.431 -0.730 -7.606 3.795 0.069
C2 #9 C1 #8 4.511 -0.044 0.011 -0.056 0.806 3.938 0.068
C3 #10 O1 #3 3.882 -0.067 0.052 -0.119 -14.646 3.795 0.069
C3 #10 O2 #4 2.949 0.655 1.364 -0.709 -19.202 3.795 0.069
C3 #10 O3 #5 3.389 -0.007 0.281 -0.288 -16.742 3.795 0.069
C3 #10 O4 #6 2.833 1.141 2.056 -0.915 -19.971 3.795 0.069
C3 #10 C1 #8 3.273 0.190 0.640 -0.451 2.804 3.938 0.068
C3 #10 C2 #9 4.024 -0.066 0.051 -0.118 2.288 3.938 0.068
H1 #11 O1 #3 2.942 0.017 0.183 -0.166 0.000 3.368 0.034
H1 #11 O2 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034
H1 #11 N1 #7 3.662 -0.029 0.021 -0.050 0.000 3.563 0.030
H2 #12 S2 #2 3.287 -0.016 0.196 -0.212 0.000 3.643 0.054
H2 #12 O1 #3 2.799 0.097 0.326 -0.229 0.000 3.368 0.034
H2 #12 O2 #4 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034
H2 #12 O3 #5 2.463 0.738 1.260 -0.522 0.000 3.368 0.034
H2 #12 N1 #7 3.020 0.051 0.225 -0.174 0.000 3.563 0.030
H2 #12 C3 #10 3.740 -0.027 0.017 -0.044 0.000 3.599 0.028
H3 #13 S2 #2 3.803 -0.051 0.031 -0.082 0.000 3.643 0.054
H3 #13 O1 #3 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034
H3 #13 O2 #4 2.864 0.053 0.251 -0.198 0.000 3.368 0.034
H3 #13 O3 #5 3.440 -0.034 0.026 -0.060 0.000 3.368 0.034
H3 #13 N1 #7 2.869 0.158 0.401 -0.243 0.000 3.563 0.030
H3 #13 C3 #10 2.886 0.160 0.395 -0.235 0.000 3.599 0.028
H4 #14 O3 #5 3.045 -0.012 0.121 -0.133 0.000 3.368 0.034
H4 #14 O4 #6 2.733 0.159 0.427 -0.268 0.000 3.368 0.034
H4 #14 N1 #7 3.653 -0.029 0.022 -0.050 0.000 3.563 0.030
H5 #15 S1 #1 3.290 -0.017 0.193 -0.211 0.000 3.643 0.054
H5 #15 O1 #3 2.392 1.038 1.667 -0.629 0.000 3.368 0.034
H5 #15 O3 #5 2.769 0.122 0.368 -0.246 0.000 3.368 0.034
H5 #15 O4 #6 3.518 -0.032 0.020 -0.052 0.000 3.368 0.034
H5 #15 N1 #7 3.126 0.011 0.150 -0.139 0.000 3.563 0.030
H6 #16 S1 #1 3.520 -0.052 0.084 -0.136 0.000 3.643 0.054
H6 #16 O1 #3 3.082 -0.018 0.105 -0.123 0.000 3.368 0.034
H6 #16 O3 #5 3.528 -0.032 0.019 -0.051 0.000 3.368 0.034
H6 #16 O4 #6 2.918 0.027 0.202 -0.175 0.000 3.368 0.034
H6 #16 N1 #7 2.802 0.234 0.516 -0.282 0.000 3.563 0.030
H7 #17 S1 #1 2.743 0.802 1.484 -0.681 0.000 3.643 0.054
H7 #17 S2 #2 3.613 -0.054 0.060 -0.115 0.000 3.643 0.054
H7 #17 O2 #4 2.465 0.729 1.247 -0.518 0.000 3.368 0.034
H7 #17 C1 #8 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028
H7 #17 H3 #13 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022
H8 #18 S1 #1 3.191 0.022 0.279 -0.257 0.000 3.643 0.054
H8 #18 S2 #2 2.845 0.477 1.016 -0.539 0.000 3.643 0.054
H8 #18 O2 #4 3.637 -0.029 0.013 -0.042 0.000 3.368 0.034
H8 #18 O3 #5 3.177 -0.029 0.072 -0.101 0.000 3.368 0.034
H8 #18 O4 #6 2.967 0.008 0.166 -0.157 0.000 3.368 0.034
H8 #18 C1 #8 3.195 0.001 0.123 -0.122 0.000 3.599 0.028
H8 #18 H3 #13 2.576 0.016 0.125 -0.109 0.000 2.970 0.022
H9 #19 S1 #1 3.547 -0.053 0.076 -0.129 0.000 3.643 0.054
H9 #19 S2 #2 2.926 0.301 0.750 -0.450 0.000 3.643 0.054
H9 #19 O4 #6 2.596 0.368 0.741 -0.373 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE 981051411
New Structure Name/Conformational Index: DUJHEV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 8
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 C=C
C2 #5 C=C C3 #6 C=C C4 #7 C=C N1 #8 NC=O
C5 #9 C=ON C6 #10 CR O3 #11 O=CN H1 #12 HC
H2 #13 HC H3 #14 HC H4 #15 HC H61 #16 HC
H62 #17 HC H63 #18 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 2
C2 #5 2 C3 #6 2 C4 #7 2 N1 #8 10
C5 #9 3 C6 #10 1 O3 #11 7 H1 #12 5
H2 #13 5 H3 #14 5 H4 #15 5 H61 #16 5
H62 #17 5 H63 #18 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000
C5 #9 0.000 C6 #10 0.000 O3 #11 0.000 H1 #12 0.000
H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 C1 #4 -0.041
C2 #5 -0.167 C3 #6 -0.167 C4 #7 -0.041 N1 #8 -0.278
C5 #9 0.569 C6 #10 0.061 O3 #11 -0.570 H1 #12 0.150
H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H61 #16 0.000
H62 #17 0.000 H63 #18 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 4.35716
Bond Stretching 1.80886
Angle Bending 7.59265
Out-of-Plane Bending 0.00000
Stretch-Bend 0.41603
Bond Torsion
Rotatable Bonds 0.21507
Ring Bonds 0.00000
Total Torsion 0.21507
Nonbonded
vdW Repulsion 32.56079
vdW Attraction -16.39705
Net vdW 16.16374
Electrostatic -21.83919
RMS gradient = 3.19E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.000 10.748
S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.000 10.748
S1 #1 C2 #5 18 2 0 1.711 1.728 -0.017 0.084 3.789
S1 #1 C3 #6 18 2 0 1.713 1.728 -0.015 0.060 3.789
C1 #4 C2 #5 2 2 0 1.335 1.333 0.002 0.002 9.505
C1 #4 N1 #8 2 10 0 1.391 1.362 0.029 0.358 6.329
C1 #4 H1 #12 2 5 0 1.091 1.083 0.008 0.023 5.170
C2 #5 H2 #13 2 5 0 1.080 1.083 -0.003 0.003 5.170
C3 #6 C4 #7 2 2 0 1.336 1.333 0.003 0.006 9.505
C3 #6 H3 #14 2 5 0 1.080 1.083 -0.003 0.003 5.170
C4 #7 N1 #8 2 10 0 1.388 1.362 0.026 0.282 6.329
C4 #7 H4 #15 2 5 0 1.086 1.083 0.003 0.004 5.170
N1 #8 C5 #9 10 3 0 1.413 1.369 0.044 0.735 5.829
C5 #9 C6 #10 3 1 0 1.511 1.492 0.019 0.106 4.190
C5 #9 O3 #11 3 7 0 1.235 1.222 0.013 0.142 12.950
C6 #10 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C6 #10 H63 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.8089
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.761 120.924 -1.163 0.047 1.569
O1 S1 #1 C2 32 18 2 0 108.112 108.979 -0.867 0.024 1.422
O1 S1 #1 C3 32 18 2 0 107.785 108.979 -1.194 0.045 1.422
O2 S1 #1 C2 32 18 2 0 108.114 108.979 -0.865 0.023 1.422
O2 S1 #1 C3 32 18 2 0 107.788 108.979 -1.191 0.045 1.422
C2 S1 #1 C3 2 18 2 0 104.218 101.492 2.726 0.200 1.254
C2 C1 #4 N1 2 2 10 0 128.281 120.828 7.453 1.158 1.003
C2 C1 #4 H1 2 2 5 0 116.945 121.004 -4.059 0.199 0.535
N1 C1 #4 H1 10 2 5 0 114.774 114.859 -0.085 0.000 0.667
S1 C2 #5 C1 18 2 2 0 120.767 114.561 6.206 0.843 1.044
S1 C2 #5 H2 18 2 5 0 117.207 119.053 -1.846 0.041 0.548
C1 C2 #5 H2 2 2 5 0 122.026 121.004 1.022 0.012 0.535
S1 C3 #6 C4 18 2 2 0 121.104 114.561 6.543 0.935 1.044
S1 C3 #6 H3 18 2 5 0 116.742 119.053 -2.311 0.065 0.548
C4 C3 #6 H3 2 2 5 0 122.154 121.004 1.150 0.015 0.535
C3 C4 #7 N1 2 2 10 0 127.845 120.828 7.017 1.030 1.003
C3 C4 #7 H4 2 2 5 0 115.816 121.004 -5.188 0.327 0.535
N1 C4 #7 H4 10 2 5 0 116.339 114.859 1.480 0.032 0.667
C1 N1 #8 C4 2 10 2 0 117.785 112.878 4.907 0.584 1.146
C1 N1 #8 C5 2 10 3 0 118.148 120.703 -2.555 0.146 1.000
C4 N1 #8 C5 2 10 3 0 124.067 120.703 3.364 0.242 1.000
N1 C5 #9 C6 10 3 1 0 117.580 112.735 4.845 0.489 0.984
N1 C5 #9 O3 10 3 7 0 123.212 127.152 -3.940 0.317 0.907
C6 C5 #9 O3 1 3 7 0 119.208 124.410 -5.202 0.577 0.938
C5 C6 #10 H61 3 1 5 0 110.399 108.385 2.014 0.057 0.650
C5 C6 #10 H62 3 1 5 0 109.177 108.385 0.792 0.009 0.650
C5 C6 #10 H63 3 1 5 0 110.399 108.385 2.014 0.057 0.650
H61 C6 #10 H62 5 1 5 0 107.881 108.836 -0.955 0.010 0.516
H61 C6 #10 H63 5 1 5 0 111.015 108.836 2.179 0.053 0.516
H62 C6 #10 H63 5 1 5 0 107.883 108.836 -0.953 0.010 0.516
TOTAL ANGLE STRAIN ENERGY = 7.5926
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 S1 #1 O2 32 18 32 0 119.761 -1.163 0.001 -0.001 0.404
O2 S1 #1 O1 32 18 32 0 119.761 -1.163 0.001 -0.001 0.404
O1 S1 #1 C2 32 18 2 0 108.112 -0.867 0.001 0.000 0.300
C2 S1 #1 O1 2 18 32 0 108.112 -0.867 -0.017 0.011 0.300
O1 S1 #1 C3 32 18 2 0 107.785 -1.194 0.001 0.000 0.300
C3 S1 #1 O1 2 18 32 0 107.785 -1.194 -0.015 0.013 0.300
O2 S1 #1 C2 32 18 2 0 108.114 -0.865 0.001 0.000 0.300
C2 S1 #1 O2 2 18 32 0 108.114 -0.865 -0.017 0.011 0.300
O2 S1 #1 C3 32 18 2 0 107.788 -1.191 0.001 0.000 0.300
C3 S1 #1 O2 2 18 32 0 107.788 -1.191 -0.015 0.013 0.300
C2 S1 #1 C3 2 18 2 0 104.218 2.726 -0.017 -0.036 0.300
C3 S1 #1 C2 2 18 2 0 104.218 2.726 -0.015 -0.030 0.300
C2 C1 #4 N1 2 2 10 0 128.281 7.453 0.002 0.010 0.300
N1 C1 #4 C2 10 2 2 0 128.281 7.453 0.029 0.162 0.300
C2 C1 #4 H1 2 2 5 0 116.945 -4.059 0.002 -0.004 0.207
H1 C1 #4 C2 5 2 2 0 116.945 -4.059 0.008 -0.013 0.157
N1 C1 #4 H1 10 2 5 0 114.774 -0.085 0.029 -0.002 0.300
H1 C1 #4 N1 5 2 10 0 114.774 -0.085 0.008 0.000 0.100
S1 C2 #5 C1 18 2 2 0 120.767 6.206 -0.017 -0.135 0.500
C1 C2 #5 S1 2 2 18 0 120.767 6.206 0.002 0.009 0.300
S1 C2 #5 H2 18 2 5 0 117.207 -1.846 -0.017 0.028 0.350
H2 C2 #5 S1 5 2 18 0 117.207 -1.846 -0.003 0.001 0.050
C1 C2 #5 H2 2 2 5 0 122.026 1.022 0.002 0.001 0.207
H2 C2 #5 C1 5 2 2 0 122.026 1.022 -0.003 -0.001 0.157
S1 C3 #6 C4 18 2 2 0 121.104 6.543 -0.015 -0.120 0.500
C4 C3 #6 S1 2 2 18 0 121.104 6.543 0.003 0.015 0.300
S1 C3 #6 H3 18 2 5 0 116.742 -2.311 -0.015 0.030 0.350
H3 C3 #6 S1 5 2 18 0 116.742 -2.311 -0.003 0.001 0.050
C4 C3 #6 H3 2 2 5 0 122.154 1.150 0.003 0.002 0.207
H3 C3 #6 C4 5 2 2 0 122.154 1.150 -0.003 -0.001 0.157
C3 C4 #7 N1 2 2 10 0 127.845 7.017 0.003 0.016 0.300
N1 C4 #7 C3 10 2 2 0 127.845 7.017 0.026 0.135 0.300
C3 C4 #7 H4 2 2 5 0 115.816 -5.188 0.003 -0.008 0.207
H4 C4 #7 C3 5 2 2 0 115.816 -5.188 0.003 -0.006 0.157
N1 C4 #7 H4 10 2 5 0 116.339 1.480 0.026 0.028 0.300
H4 C4 #7 N1 5 2 10 0 116.339 1.480 0.003 0.001 0.100
C1 N1 #8 C4 2 10 2 0 117.785 4.907 0.029 0.107 0.300
C4 N1 #8 C1 2 10 2 0 117.785 4.907 0.026 0.094 0.300
C1 N1 #8 C5 2 10 3 0 118.148 -2.555 0.029 -0.056 0.300
C5 N1 #8 C1 3 10 2 0 118.148 -2.555 0.044 -0.084 0.300
C4 N1 #8 C5 2 10 3 0 124.067 3.364 0.026 0.065 0.300
C5 N1 #8 C4 3 10 2 0 124.067 3.364 0.044 0.111 0.300
N1 C5 #9 C6 10 3 1 0 117.580 4.845 0.044 0.389 0.732
C6 C5 #9 N1 1 3 10 0 117.580 4.845 0.019 0.052 0.223
N1 C5 #9 O3 10 3 7 0 123.212 -3.940 0.044 -0.153 0.353
O3 C5 #9 N1 7 3 10 0 123.212 -3.940 0.013 -0.095 0.771
C6 C5 #9 O3 1 3 7 0 119.208 -5.202 0.019 -0.038 0.154
O3 C5 #9 C6 7 3 1 0 119.208 -5.202 0.013 -0.140 0.856
C5 C6 #10 H61 3 1 5 0 110.399 2.014 0.019 0.015 0.157
H61 C6 #10 C5 5 1 3 0 110.399 2.014 0.000 0.000 0.115
C5 C6 #10 H62 3 1 5 0 109.177 0.792 0.019 0.006 0.157
H62 C6 #10 C5 5 1 3 0 109.177 0.792 0.002 0.000 0.115
C5 C6 #10 H63 3 1 5 0 110.399 2.014 0.019 0.015 0.157
H63 C6 #10 C5 5 1 3 0 110.399 2.014 0.000 0.000 0.115
H61 C6 #10 H62 5 1 5 0 107.881 -0.955 0.000 0.000 0.115
H62 C6 #10 H61 5 1 5 0 107.881 -0.955 0.002 0.000 0.115
H61 C6 #10 H63 5 1 5 0 111.015 2.179 0.000 0.000 0.115
H63 C6 #10 H61 5 1 5 0 111.015 2.179 0.000 0.000 0.115
H62 C6 #10 H63 5 1 5 0 107.883 -0.953 0.002 0.000 0.115
H63 C6 #10 H62 5 1 5 0 107.883 -0.953 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4160
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 H1 #12 2 2 10 5 0.000 0.000 0.020
C2 C1 H1 N1 #8 2 2 5 10 0.000 0.000 0.020
N1 C1 H1 C2 #5 10 2 5 2 0.000 0.000 0.020
S1 C2 C1 H2 #13 18 2 2 5 0.000 0.000 0.020
S1 C2 H2 C1 #4 18 2 5 2 0.000 0.000 0.020
C1 C2 H2 S1 #1 2 2 5 18 0.000 0.000 0.020
S1 C3 C4 H3 #14 18 2 2 5 0.000 0.000 0.020
S1 C3 H3 C4 #7 18 2 5 2 0.000 0.000 0.020
C4 C3 H3 S1 #1 2 2 5 18 0.000 0.000 0.020
C3 C4 N1 H4 #15 2 2 10 5 0.000 0.000 0.020
C3 C4 H4 N1 #8 2 2 5 10 0.000 0.000 0.020
N1 C4 H4 C3 #6 10 2 5 2 0.000 0.000 0.020
C1 N1 C4 C5 #9 2 10 2 3 0.000 0.000 -0.020
C1 N1 C5 C4 #7 2 10 3 2 0.000 0.000 -0.020
C4 N1 C5 C1 #4 2 10 3 2 0.000 0.000 -0.020
N1 C5 C6 O3 #11 10 3 1 7 0.000 0.000 0.129
N1 C5 O3 C6 #10 10 3 7 1 0.000 0.000 0.129
C6 C5 O3 N1 #8 1 3 7 10 0.000 0.000 0.129
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #5 C1 #4 N1 18 2 2 10 0 -0.004 0.000 0.000 12.000 0.000
S1 C2 #5 C1 #4 H1 18 2 2 5 0 180.000 0.000 0.000 12.000 0.000
S1 C3 #6 C4 #7 N1 18 2 2 10 0 -0.005 0.000 0.000 12.000 0.000
S1 C3 #6 C4 #7 H4 18 2 2 5 0 -179.997 0.000 0.000 12.000 0.000
O1 S1 #1 C2 #5 C1 32 18 2 2 0 114.482 0.000 0.000 0.000 0.000
O1 S1 #1 C2 #5 H2 32 18 2 5 0 -65.517 0.000 0.000 0.000 0.000
O1 S1 #1 C3 #6 C4 32 18 2 2 0 -114.710 0.000 0.000 0.000 0.000
O1 S1 #1 C3 #6 H3 32 18 2 5 0 65.287 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 C1 32 18 2 2 0 -114.485 0.000 0.000 0.000 0.000
O2 S1 #1 C2 #5 H2 32 18 2 5 0 65.516 0.000 0.000 0.000 0.000
O2 S1 #1 C3 #6 C4 32 18 2 2 0 114.720 0.000 0.000 0.000 0.000
O2 S1 #1 C3 #6 H3 32 18 2 5 0 -65.284 0.000 0.000 0.000 0.000
C1 C2 #5 S1 #1 C3 2 2 18 2 0 0.000 0.000 0.000 0.000 0.000
C1 N1 #8 C4 #7 C3 2 10 2 2 0 0.002 0.000 0.000 6.000 0.000
C1 N1 #8 C4 #7 H4 2 10 2 5 0 179.994 0.000 0.000 6.000 0.000
C1 N1 #8 C5 #9 C6 2 10 3 1 0 -179.996 0.000 0.000 6.000 0.000
C1 N1 #8 C5 #9 O3 2 10 3 7 0 -0.002 0.000 0.000 6.000 0.000
C2 S1 #1 C3 #6 C4 2 18 2 2 0 0.004 0.000 0.000 0.000 0.000
C2 S1 #1 C3 #6 H3 2 18 2 5 0 180.000 0.000 0.000 0.000 0.000
C2 C1 #4 N1 #8 C4 2 2 10 2 0 0.003 0.000 0.000 6.000 0.000
C2 C1 #4 N1 #8 C5 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000
C3 S1 #1 C2 #5 H2 2 18 2 5 0 -179.999 0.000 0.000 0.000 0.000
C3 C4 #7 N1 #8 C5 2 2 10 3 0 -179.996 0.000 0.000 6.000 0.000
C4 N1 #8 C1 #4 H1 2 10 2 5 0 180.000 0.000 0.000 6.000 0.000
C4 N1 #8 C5 #9 C6 2 10 3 1 0 0.002 0.000 0.000 6.000 0.000
C4 N1 #8 C5 #9 O3 2 10 3 7 0 179.996 0.000 0.000 6.000 0.000
N1 C1 #4 C2 #5 H2 10 2 2 5 0 179.995 0.000 0.000 12.000 0.000
N1 C4 #7 C3 #6 H3 10 2 2 5 0 179.999 0.000 0.000 12.000 0.000
N1 C5 #9 C6 #10 H61 10 3 1 5 0 61.562 0.232 -0.412 0.693 0.087
N1 C5 #9 C6 #10 H62 10 3 1 5 0 179.998 0.000 -0.412 0.693 0.087
N1 C5 #9 C6 #10 H63 10 3 1 5 0 -61.564 0.232 -0.412 0.693 0.087
C5 N1 #8 C1 #4 H1 3 10 2 5 0 -0.002 0.000 0.000 6.000 0.000
C5 N1 #8 C4 #7 H4 3 10 2 5 0 -0.004 0.000 0.000 6.000 0.000
O3 C5 #9 C6 #10 H61 7 3 1 5 0 -118.432 -0.608 0.659 -1.407 0.308
O3 C5 #9 C6 #10 H62 7 3 1 5 0 0.004 0.967 0.659 -1.407 0.308
O3 C5 #9 C6 #10 H63 7 3 1 5 0 118.441 -0.608 0.659 -1.407 0.308
H1 C1 #4 C2 #5 H2 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000
H3 C3 #6 C4 #7 H4 5 2 2 5 0 0.007 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.2151
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-5.460 16.164 32.561 -16.397 -21.839 0.215
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C1 #4 O1 #2 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064
C1 #4 O2 #3 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064
C3 #6 C1 #4 2.861 3.138 4.735 -1.597 0.586 4.193 0.068
C4 #7 O1 #2 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064
C4 #7 O2 #3 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064
C4 #7 C2 #5 2.870 3.036 4.600 -1.564 0.584 4.193 0.068
N1 #8 S1 #1 3.095 1.135 2.472 -1.337 -29.370 3.945 0.138
N1 #8 O1 #2 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072
N1 #8 O2 #3 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072
C5 #9 S1 #1 4.506 -0.094 0.028 -0.121 55.323 3.990 0.135
C5 #9 C2 #5 3.685 -0.017 0.249 -0.266 -6.336 4.095 0.067
C5 #9 C3 #6 3.734 -0.032 0.212 -0.244 -6.254 4.095 0.067
C6 #10 C1 #4 3.775 -0.045 0.174 -0.219 -0.163 4.075 0.067
C6 #10 C3 #6 4.224 -0.063 0.042 -0.105 -0.792 4.075 0.067
C6 #10 C4 #7 2.896 1.993 3.202 -1.209 -0.211 4.075 0.067
O3 #11 C1 #4 2.752 2.063 3.251 -1.188 2.077 3.916 0.061
O3 #11 C2 #5 4.082 -0.057 0.036 -0.093 7.651 3.916 0.061
O3 #11 C4 #7 3.602 -0.036 0.173 -0.210 1.594 3.916 0.061
H1 #12 S1 #1 3.644 -0.054 0.054 -0.108 13.491 3.643 0.054
H1 #12 C3 #6 3.947 -0.023 0.015 -0.038 -2.081 3.793 0.025
H1 #12 C4 #7 3.338 0.007 0.120 -0.113 -0.452 3.793 0.025
H1 #12 C5 #9 2.527 1.038 1.610 -0.571 8.248 3.633 0.027
H1 #12 O3 #11 2.343 1.023 1.659 -0.636 -11.866 3.280 0.036
H2 #13 O1 #2 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034
H2 #13 O2 #3 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034
H2 #13 C3 #6 3.710 -0.024 0.033 -0.057 -1.659 3.793 0.025
H2 #13 C4 #7 3.950 -0.023 0.015 -0.038 -0.511 3.793 0.025
H2 #13 N1 #8 3.420 -0.028 0.050 -0.078 -2.993 3.563 0.030
H2 #13 H1 #12 2.403 0.105 0.276 -0.171 2.285 2.970 0.022
H3 #14 O1 #2 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034
H3 #14 O2 #3 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034
H3 #14 C1 #4 3.941 -0.023 0.015 -0.038 -0.512 3.793 0.025
H3 #14 C2 #5 3.707 -0.024 0.033 -0.057 -1.660 3.793 0.025
H3 #14 N1 #8 3.416 -0.028 0.051 -0.078 -2.996 3.563 0.030
H4 #15 S1 #1 3.638 -0.054 0.055 -0.109 13.513 3.643 0.054
H4 #15 C1 #4 3.346 0.005 0.116 -0.111 -0.451 3.793 0.025
H4 #15 C2 #5 3.953 -0.023 0.014 -0.037 -2.078 3.793 0.025
H4 #15 C5 #9 2.668 0.559 0.963 -0.405 7.821 3.633 0.027
H4 #15 C6 #10 2.471 1.217 1.852 -0.635 1.205 3.599 0.028
H4 #15 H3 #14 2.385 0.120 0.299 -0.179 2.301 2.970 0.022
H61 #16 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H61 #16 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030
H61 #16 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036
H61 #16 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022
H62 #17 C4 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025
H62 #17 N1 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030
H62 #17 O3 #11 2.473 0.524 0.974 -0.450 0.000 3.280 0.036
H63 #18 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025
H63 #18 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030
H63 #18 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036
H63 #18 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
10-(2-FURYL)-4,8-DIMETHYL-4,8-DIAZA-1,5-DIOXADECALIN 981051411
New Structure Name/Conformational Index: DUJMEA
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
PI PAIR ON O OR S 8
PI PAIR ON SP2-N 11
SUBRING 2 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 15
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR O1 #2 OR C2 #3 CR C3 #4 CR
N1 #5 NR C100 #6 CR C4 #7 CR O2 #8 OR
C5 #9 CR C6 #10 CR N2 #11 NR C200 #12 CR
C7 #13 C5A C8 #14 C5B O3 #15 OFUR C9 #16 C5A
C10 #17 C5B H4 #18 HC H8 #19 HC H9 #20 HC
H10 #21 HC H21 #22 HC H22 #23 HC H31 #24 HC
H32 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC
H51 #29 HC H52 #30 HC H61 #31 HC H62 #32 HC
H21_ #33 HC H22_ #34 HC H23_ #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 O1 #2 6 C2 #3 1 C3 #4 1
N1 #5 8 C100 #6 1 C4 #7 1 O2 #8 6
C5 #9 1 C6 #10 1 N2 #11 8 C200 #12 1
C7 #13 63 C8 #14 64 O3 #15 59 C9 #16 63
C10 #17 64 H4 #18 5 H8 #19 5 H9 #20 5
H10 #21 5 H21 #22 5 H22 #23 5 H31 #24 5
H32 #25 5 H11 #26 5 H12 #27 5 H13 #28 5
H51 #29 5 H52 #30 5 H61 #31 5 H62 #32 5
H21_ #33 5 H22_ #34 5 H23_ #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C100 #6 0.000 C4 #7 0.000 O2 #8 0.000
C5 #9 0.000 C6 #10 0.000 N2 #11 0.000 C200 #12 0.000
C7 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000
C10 #17 0.000 H4 #18 0.000 H8 #19 0.000 H9 #20 0.000
H10 #21 0.000 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000
H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000
H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.730 O1 #2 -0.560 C2 #3 0.280 C3 #4 0.270
N1 #5 -0.810 C100 #6 0.270 C4 #7 0.550 O2 #8 -0.560
C5 #9 0.280 C6 #10 0.270 N2 #11 -0.810 C200 #12 0.270
C7 #13 -0.040 C8 #14 -0.150 O3 #15 -0.280 C9 #16 -0.010
C10 #17 -0.150 H4 #18 0.000 H8 #19 0.150 H9 #20 0.150
H10 #21 0.150 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000
H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000
H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000
H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 143.61647
Bond Stretching 7.14534
Angle Bending 8.45692
Out-of-Plane Bending 0.01525
Stretch-Bend 1.83178
Bond Torsion
Rotatable Bonds 0.04369
Ring Bonds -4.89265
Total Torsion -4.84896
Nonbonded
vdW Repulsion 68.26218
vdW Attraction -41.33148
Net vdW 26.93070
Electrostatic 104.08543
RMS gradient = 2.64E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O1 #2 1 6 0 1.452 1.418 0.034 0.390 5.047
C1 #1 C4 #7 1 1 0 1.630 1.508 0.122 3.600 4.258
C1 #1 N2 #11 1 8 0 1.499 1.451 0.048 0.780 5.084
C1 #1 C7 #13 1 63 0 1.526 1.471 0.055 0.866 4.481
O1 #2 C2 #3 6 1 0 1.433 1.418 0.015 0.075 5.047
C2 #3 C3 #4 1 1 0 1.533 1.508 0.025 0.177 4.258
C2 #3 H21 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C2 #3 H22 #23 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #4 N1 #5 1 8 0 1.468 1.451 0.017 0.102 5.084
C3 #4 H31 #24 1 5 0 1.097 1.093 0.004 0.004 4.766
C3 #4 H32 #25 1 5 0 1.097 1.093 0.004 0.006 4.766
N1 #5 C100 #6 8 1 0 1.458 1.451 0.007 0.019 5.084
N1 #5 C4 #7 8 1 0 1.484 1.451 0.033 0.383 5.084
C100 #6 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C100 #6 H12 #27 1 5 0 1.096 1.093 0.003 0.002 4.766
C100 #6 H13 #28 1 5 0 1.096 1.093 0.003 0.002 4.766
C4 #7 O2 #8 1 6 0 1.446 1.418 0.028 0.277 5.047
C4 #7 H4 #18 1 5 0 1.099 1.093 0.006 0.011 4.766
O2 #8 C5 #9 6 1 0 1.424 1.418 0.006 0.013 5.047
C5 #9 C6 #10 1 1 0 1.527 1.508 0.019 0.110 4.258
C5 #9 H51 #29 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #9 H52 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #10 N2 #11 1 8 0 1.471 1.451 0.020 0.136 5.084
C6 #10 H61 #31 1 5 0 1.098 1.093 0.005 0.007 4.766
C6 #10 H62 #32 1 5 0 1.096 1.093 0.003 0.004 4.766
N2 #11 C200 #12 8 1 0 1.463 1.451 0.012 0.053 5.084
C200 #12 H21_ #33 1 5 0 1.096 1.093 0.003 0.002 4.766
C200 #12 H22_ #34 1 5 0 1.097 1.093 0.004 0.004 4.766
C200 #12 H23_ #35 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 C8 #14 63 64 0 1.386 1.377 0.009 0.037 7.118
C7 #13 O3 #15 63 59 0 1.371 1.360 0.011 0.053 5.787
C8 #14 C10 #17 64 64 0 1.414 1.418 -0.004 0.004 4.313
C8 #14 H8 #19 64 5 0 1.081 1.080 0.001 0.000 5.506
O3 #15 C9 #16 59 63 0 1.356 1.360 -0.004 0.006 5.787
C9 #16 C10 #17 63 64 0 1.374 1.377 -0.003 0.006 7.118
C9 #16 H9 #20 63 5 0 1.081 1.080 0.001 0.000 5.531
C10 #17 H10 #21 64 5 0 1.081 1.080 0.001 0.000 5.506
TOTAL BOND STRAIN ENERGY = 7.1453
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O1 C1 #1 C4 6 1 1 0 109.989 108.133 1.856 0.074 0.992
O1 C1 #1 N2 6 1 8 0 108.947 112.223 -3.276 0.321 1.333
O1 C1 #1 C7 6 1 63 0 108.556 106.535 2.021 0.119 1.351
C4 C1 #1 N2 1 1 8 0 110.944 108.290 2.654 0.118 0.777
C4 C1 #1 C7 1 1 63 0 109.705 110.058 -0.353 0.003 1.006
N2 C1 #1 C7 8 1 63 0 108.650 110.598 -1.948 0.093 1.104
C1 O1 #2 C2 1 6 1 0 114.231 106.926 7.305 1.329 1.197
O1 C2 #3 C3 6 1 1 0 113.942 108.133 5.809 0.704 0.992
O1 C2 #3 H21 6 1 5 0 109.914 108.577 1.337 0.030 0.781
O1 C2 #3 H22 6 1 5 0 106.747 108.577 -1.830 0.058 0.781
C3 C2 #3 H21 1 1 5 0 110.518 110.549 -0.031 0.000 0.636
C3 C2 #3 H22 1 1 5 0 109.007 110.549 -1.542 0.034 0.636
H21 C2 #3 H22 5 1 5 0 106.363 108.836 -2.473 0.070 0.516
C2 C3 #4 N1 1 1 8 0 110.483 108.290 2.193 0.081 0.777
C2 C3 #4 H31 1 1 5 0 108.311 110.549 -2.238 0.071 0.636
C2 C3 #4 H32 1 1 5 0 109.465 110.549 -1.084 0.017 0.636
N1 C3 #4 H31 8 1 5 0 109.915 110.297 -0.382 0.002 0.653
N1 C3 #4 H32 8 1 5 0 111.129 110.297 0.832 0.010 0.653
H31 C3 #4 H32 5 1 5 0 107.448 108.836 -1.388 0.022 0.516
C3 N1 #5 C100 1 8 1 0 111.521 107.018 4.503 0.469 1.090
C3 N1 #5 C4 1 8 1 0 108.334 107.018 1.316 0.041 1.090
C100 N1 #5 C4 1 8 1 0 111.743 107.018 4.725 0.516 1.090
N1 C100 #6 H11 8 1 5 0 110.086 110.297 -0.211 0.001 0.653
N1 C100 #6 H12 8 1 5 0 113.117 110.297 2.820 0.112 0.653
N1 C100 #6 H13 8 1 5 0 110.629 110.297 0.332 0.002 0.653
H11 C100 #6 H12 5 1 5 0 107.796 108.836 -1.040 0.012 0.516
H11 C100 #6 H13 5 1 5 0 106.544 108.836 -2.292 0.060 0.516
H12 C100 #6 H13 5 1 5 0 108.413 108.836 -0.423 0.002 0.516
C1 C4 #7 N1 1 1 8 0 112.522 108.290 4.232 0.296 0.777
C1 C4 #7 O2 1 1 6 0 111.883 108.133 3.750 0.298 0.992
C1 C4 #7 H4 1 1 5 0 108.523 110.549 -2.026 0.058 0.636
N1 C4 #7 O2 8 1 6 0 108.658 112.223 -3.565 0.381 1.333
N1 C4 #7 H4 8 1 5 0 108.187 110.297 -2.110 0.065 0.653
O2 C4 #7 H4 6 1 5 0 106.848 108.577 -1.729 0.052 0.781
C4 O2 #8 C5 1 6 1 0 110.923 106.926 3.997 0.407 1.197
O2 C5 #9 C6 6 1 1 0 110.503 108.133 2.370 0.120 0.992
O2 C5 #9 H51 6 1 5 0 107.444 108.577 -1.133 0.022 0.781
O2 C5 #9 H52 6 1 5 0 109.880 108.577 1.303 0.029 0.781
C6 C5 #9 H51 1 1 5 0 109.588 110.549 -0.961 0.013 0.636
C6 C5 #9 H52 1 1 5 0 111.810 110.549 1.261 0.022 0.636
H51 C5 #9 H52 5 1 5 0 107.473 108.836 -1.363 0.021 0.516
C5 C6 #10 N2 1 1 8 0 111.129 108.290 2.839 0.135 0.777
C5 C6 #10 H61 1 1 5 0 109.459 110.549 -1.090 0.017 0.636
C5 C6 #10 H62 1 1 5 0 108.090 110.549 -2.459 0.086 0.636
N2 C6 #10 H61 8 1 5 0 110.530 110.297 0.233 0.001 0.653
N2 C6 #10 H62 8 1 5 0 109.714 110.297 -0.583 0.005 0.653
H61 C6 #10 H62 5 1 5 0 107.827 108.836 -1.009 0.012 0.516
C1 N2 #11 C6 1 8 1 0 110.227 107.018 3.209 0.241 1.090
C1 N2 #11 C200 1 8 1 0 113.230 107.018 6.212 0.882 1.090
C6 N2 #11 C200 1 8 1 0 109.678 107.018 2.660 0.166 1.090
N2 C200 #12 H21_ 8 1 5 0 112.926 110.297 2.629 0.097 0.653
N2 C200 #12 H22_ 8 1 5 0 110.025 110.297 -0.272 0.001 0.653
N2 C200 #12 H23_ 8 1 5 0 111.882 110.297 1.585 0.036 0.653
H21_ C200 #12 H22_ 5 1 5 0 107.570 108.836 -1.266 0.018 0.516
H21_ C200 #12 H23_ 5 1 5 0 108.603 108.836 -0.233 0.001 0.516
H22_ C200 #12 H23_ 5 1 5 0 105.480 108.836 -3.356 0.130 0.516
C1 C7 #13 C8 1 63 64 0 133.826 131.378 2.448 0.095 0.737
C1 C7 #13 O3 1 63 59 0 117.147 115.253 1.894 0.091 1.175
C8 C7 #13 O3 64 63 59 0 108.982 110.108 -1.126 0.029 1.035
C7 C8 #14 C10 63 64 64 0 106.922 108.239 -1.317 0.033 0.866
C7 C8 #14 H8 63 64 5 0 125.440 126.170 -0.730 0.006 0.501
C10 C8 #14 H8 64 64 5 0 127.637 127.405 0.232 0.001 0.546
C7 O3 #15 C9 63 59 63 0 107.401 106.313 1.088 0.033 1.273
O3 C9 #16 C10 59 63 64 0 110.598 110.108 0.490 0.005 1.035
O3 C9 #16 H9 59 63 5 0 115.536 114.076 1.460 0.036 0.784
C10 C9 #16 H9 64 63 5 0 133.866 131.721 2.145 0.057 0.577
C8 C10 #17 C9 64 64 63 0 106.083 108.239 -2.156 0.090 0.866
C8 C10 #17 H10 64 64 5 0 127.718 127.405 0.313 0.001 0.546
C9 C10 #17 H10 63 64 5 0 126.197 126.170 0.027 0.000 0.501
TOTAL ANGLE STRAIN ENERGY = 8.4569
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O1 C1 #1 C4 6 1 1 0 109.989 1.856 0.034 0.066 0.417
C4 C1 #1 O1 1 1 6 0 109.989 1.856 0.122 0.098 0.173
O1 C1 #1 N2 6 1 8 0 108.947 -3.276 0.034 -0.084 0.300
N2 C1 #1 O1 8 1 6 0 108.947 -3.276 0.048 -0.120 0.300
O1 C1 #1 C7 6 1 63 0 108.556 2.021 0.034 0.052 0.300
C7 C1 #1 O1 63 1 6 0 108.556 2.021 0.055 0.083 0.300
C4 C1 #1 N2 1 1 8 0 110.944 2.654 0.122 0.110 0.136
N2 C1 #1 C4 8 1 1 0 110.944 2.654 0.048 0.091 0.282
C4 C1 #1 C7 1 1 63 0 109.705 -0.353 0.122 -0.032 0.300
C7 C1 #1 C4 63 1 1 0 109.705 -0.353 0.055 -0.015 0.300
N2 C1 #1 C7 8 1 63 0 108.650 -1.948 0.048 -0.071 0.300
C7 C1 #1 N2 63 1 8 0 108.650 -1.948 0.055 -0.080 0.300
C1 O1 #2 C2 1 6 1 0 114.231 7.305 0.034 0.192 0.309
C2 O1 #2 C1 1 6 1 0 114.231 7.305 0.015 0.083 0.309
O1 C2 #3 C3 6 1 1 0 113.942 5.809 0.015 0.089 0.417
C3 C2 #3 O1 1 1 6 0 113.942 5.809 0.025 0.062 0.173
O1 C2 #3 H21 6 1 5 0 109.914 1.337 0.015 0.021 0.436
H21 C2 #3 O1 5 1 6 0 109.914 1.337 0.002 0.000 0.013
O1 C2 #3 H22 6 1 5 0 106.747 -1.830 0.015 -0.029 0.436
H22 C2 #3 O1 5 1 6 0 106.747 -1.830 0.002 0.000 0.013
C3 C2 #3 H21 1 1 5 0 110.518 -0.031 0.025 0.000 0.227
H21 C2 #3 C3 5 1 1 0 110.518 -0.031 0.002 0.000 0.070
C3 C2 #3 H22 1 1 5 0 109.007 -1.542 0.025 -0.022 0.227
H22 C2 #3 C3 5 1 1 0 109.007 -1.542 0.002 -0.001 0.070
H21 C2 #3 H22 5 1 5 0 106.363 -2.473 0.002 -0.001 0.115
H22 C2 #3 H21 5 1 5 0 106.363 -2.473 0.002 -0.002 0.115
C2 C3 #4 N1 1 1 8 0 110.483 2.193 0.025 0.018 0.136
N1 C3 #4 C2 8 1 1 0 110.483 2.193 0.017 0.026 0.282
C2 C3 #4 H31 1 1 5 0 108.311 -2.238 0.025 -0.031 0.227
H31 C3 #4 C2 5 1 1 0 108.311 -2.238 0.004 -0.001 0.070
C2 C3 #4 H32 1 1 5 0 109.465 -1.084 0.025 -0.015 0.227
H32 C3 #4 C2 5 1 1 0 109.465 -1.084 0.004 -0.001 0.070
N1 C3 #4 H31 8 1 5 0 109.915 -0.382 0.017 -0.006 0.358
H31 C3 #4 N1 5 1 8 0 109.915 -0.382 0.004 0.000 0.027
N1 C3 #4 H32 8 1 5 0 111.129 0.832 0.017 0.013 0.358
H32 C3 #4 N1 5 1 8 0 111.129 0.832 0.004 0.000 0.027
H31 C3 #4 H32 5 1 5 0 107.448 -1.388 0.004 -0.001 0.115
H32 C3 #4 H31 5 1 5 0 107.448 -1.388 0.004 -0.002 0.115
C3 N1 #5 C100 1 8 1 0 111.521 4.503 0.017 0.060 0.312
C100 N1 #5 C3 1 8 1 0 111.521 4.503 0.007 0.025 0.312
C3 N1 #5 C4 1 8 1 0 108.334 1.316 0.017 0.018 0.312
C4 N1 #5 C3 1 8 1 0 108.334 1.316 0.033 0.035 0.312
C100 N1 #5 C4 1 8 1 0 111.743 4.725 0.007 0.027 0.312
C4 N1 #5 C100 1 8 1 0 111.743 4.725 0.033 0.124 0.312
N1 C100 #6 H11 8 1 5 0 110.086 -0.211 0.007 -0.001 0.358
H11 C100 #6 N1 5 1 8 0 110.086 -0.211 0.003 0.000 0.027
N1 C100 #6 H12 8 1 5 0 113.117 2.820 0.007 0.018 0.358
H12 C100 #6 N1 5 1 8 0 113.117 2.820 0.003 0.001 0.027
N1 C100 #6 H13 8 1 5 0 110.629 0.332 0.007 0.002 0.358
H13 C100 #6 N1 5 1 8 0 110.629 0.332 0.003 0.000 0.027
H11 C100 #6 H12 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115
H12 C100 #6 H11 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115
H11 C100 #6 H13 5 1 5 0 106.544 -2.292 0.003 -0.002 0.115
H13 C100 #6 H11 5 1 5 0 106.544 -2.292 0.003 -0.002 0.115
H12 C100 #6 H13 5 1 5 0 108.413 -0.423 0.003 0.000 0.115
H13 C100 #6 H12 5 1 5 0 108.413 -0.423 0.003 0.000 0.115
C1 C4 #7 N1 1 1 8 0 112.522 4.232 0.122 0.176 0.136
N1 C4 #7 C1 8 1 1 0 112.522 4.232 0.033 0.100 0.282
C1 C4 #7 O2 1 1 6 0 111.883 3.750 0.122 0.199 0.173
O2 C4 #7 C1 6 1 1 0 111.883 3.750 0.028 0.111 0.417
C1 C4 #7 H4 1 1 5 0 108.523 -2.026 0.122 -0.141 0.227
H4 C4 #7 C1 5 1 1 0 108.523 -2.026 0.006 -0.002 0.070
N1 C4 #7 O2 8 1 6 0 108.658 -3.565 0.033 -0.090 0.300
O2 C4 #7 N1 6 1 8 0 108.658 -3.565 0.028 -0.076 0.300
N1 C4 #7 H4 8 1 5 0 108.187 -2.110 0.033 -0.063 0.358
H4 C4 #7 N1 5 1 8 0 108.187 -2.110 0.006 -0.001 0.027
O2 C4 #7 H4 6 1 5 0 106.848 -1.729 0.028 -0.054 0.436
H4 C4 #7 O2 5 1 6 0 106.848 -1.729 0.006 0.000 0.013
C4 O2 #8 C5 1 6 1 0 110.923 3.997 0.028 0.088 0.309
C5 O2 #8 C4 1 6 1 0 110.923 3.997 0.006 0.019 0.309
O2 C5 #9 C6 6 1 1 0 110.503 2.370 0.006 0.015 0.417
C6 C5 #9 O2 1 1 6 0 110.503 2.370 0.019 0.020 0.173
O2 C5 #9 H51 6 1 5 0 107.444 -1.133 0.006 -0.008 0.436
H51 C5 #9 O2 5 1 6 0 107.444 -1.133 0.002 0.000 0.013
O2 C5 #9 H52 6 1 5 0 109.880 1.303 0.006 0.009 0.436
H52 C5 #9 O2 5 1 6 0 109.880 1.303 0.004 0.000 0.013
C6 C5 #9 H51 1 1 5 0 109.588 -0.961 0.019 -0.011 0.227
H51 C5 #9 C6 5 1 1 0 109.588 -0.961 0.002 0.000 0.070
C6 C5 #9 H52 1 1 5 0 111.810 1.261 0.019 0.014 0.227
H52 C5 #9 C6 5 1 1 0 111.810 1.261 0.004 0.001 0.070
H51 C5 #9 H52 5 1 5 0 107.473 -1.363 0.002 -0.001 0.115
H52 C5 #9 H51 5 1 5 0 107.473 -1.363 0.004 -0.001 0.115
C5 C6 #10 N2 1 1 8 0 111.129 2.839 0.019 0.019 0.136
N2 C6 #10 C5 8 1 1 0 111.129 2.839 0.020 0.040 0.282
C5 C6 #10 H61 1 1 5 0 109.459 -1.090 0.019 -0.012 0.227
H61 C6 #10 C5 5 1 1 0 109.459 -1.090 0.005 -0.001 0.070
C5 C6 #10 H62 1 1 5 0 108.090 -2.459 0.019 -0.027 0.227
H62 C6 #10 C5 5 1 1 0 108.090 -2.459 0.003 -0.002 0.070
N2 C6 #10 H61 8 1 5 0 110.530 0.233 0.020 0.004 0.358
H61 C6 #10 N2 5 1 8 0 110.530 0.233 0.005 0.000 0.027
N2 C6 #10 H62 8 1 5 0 109.714 -0.583 0.020 -0.010 0.358
H62 C6 #10 N2 5 1 8 0 109.714 -0.583 0.003 0.000 0.027
H61 C6 #10 H62 5 1 5 0 107.827 -1.009 0.005 -0.001 0.115
H62 C6 #10 H61 5 1 5 0 107.827 -1.009 0.003 -0.001 0.115
C1 N2 #11 C6 1 8 1 0 110.227 3.209 0.048 0.122 0.312
C6 N2 #11 C1 1 8 1 0 110.227 3.209 0.020 0.049 0.312
C1 N2 #11 C200 1 8 1 0 113.230 6.212 0.048 0.236 0.312
C200 N2 #11 C1 1 8 1 0 113.230 6.212 0.012 0.059 0.312
C6 N2 #11 C200 1 8 1 0 109.678 2.660 0.020 0.041 0.312
C200 N2 #11 C6 1 8 1 0 109.678 2.660 0.012 0.025 0.312
N2 C200 #12 H21_ 8 1 5 0 112.926 2.629 0.012 0.029 0.358
H21_ C200 #12 N2 5 1 8 0 112.926 2.629 0.003 0.000 0.027
N2 C200 #12 H22_ 8 1 5 0 110.025 -0.272 0.012 -0.003 0.358
H22_ C200 #12 N2 5 1 8 0 110.025 -0.272 0.004 0.000 0.027
N2 C200 #12 H23_ 8 1 5 0 111.882 1.585 0.012 0.017 0.358
H23_ C200 #12 N2 5 1 8 0 111.882 1.585 0.001 0.000 0.027
H21_ C200 #12 H22_ 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115
H22_ C200 #12 H21_ 5 1 5 0 107.570 -1.266 0.004 -0.001 0.115
H21_ C200 #12 H23_ 5 1 5 0 108.603 -0.233 0.003 0.000 0.115
H23_ C200 #12 H21_ 5 1 5 0 108.603 -0.233 0.001 0.000 0.115
H22_ C200 #12 H23_ 5 1 5 0 105.480 -3.356 0.004 -0.003 0.115
H23_ C200 #12 H22_ 5 1 5 0 105.480 -3.356 0.001 -0.001 0.115
C1 C7 #13 C8 1 63 64 0 133.826 2.448 0.055 0.101 0.300
C8 C7 #13 C1 64 63 1 0 133.826 2.448 0.009 0.016 0.300
C1 C7 #13 O3 1 63 59 0 117.147 1.894 0.055 0.078 0.300
O3 C7 #13 C1 59 63 1 0 117.147 1.894 0.011 0.016 0.300
C8 C7 #13 O3 64 63 59 0 108.982 -1.126 0.009 -0.008 0.332
O3 C7 #13 C8 59 63 64 0 108.982 -1.126 0.011 -0.028 0.852
C7 C8 #14 C10 63 64 64 0 106.922 -1.317 0.009 -0.006 0.206
C10 C8 #14 C7 64 64 63 0 106.922 -1.317 -0.004 0.000 0.030
C7 C8 #14 H8 63 64 5 0 125.440 -0.730 0.009 -0.005 0.345
H8 C8 #14 C7 5 64 63 0 125.440 -0.730 0.001 0.000 0.086
C10 C8 #14 H8 64 64 5 0 127.637 0.232 -0.004 -0.001 0.369
H8 C8 #14 C10 5 64 64 0 127.637 0.232 0.001 0.000 0.085
C7 O3 #15 C9 63 59 63 0 107.401 1.088 0.011 0.016 0.497
C9 O3 #15 C7 63 59 63 0 107.401 1.088 -0.004 -0.005 0.497
O3 C9 #16 C10 59 63 64 0 110.598 0.490 -0.004 -0.004 0.852
C10 C9 #16 O3 64 63 59 0 110.598 0.490 -0.003 -0.001 0.332
O3 C9 #16 H9 59 63 5 0 115.536 1.460 -0.004 -0.008 0.588
H9 C9 #16 O3 5 63 59 0 115.536 1.460 0.001 0.000 0.067
C10 C9 #16 H9 64 63 5 0 133.866 2.145 -0.003 -0.007 0.370
H9 C9 #16 C10 5 63 64 0 133.866 2.145 0.001 0.000 0.055
C8 C10 #17 C9 64 64 63 0 106.083 -2.156 -0.004 0.001 0.030
C9 C10 #17 C8 63 64 64 0 106.083 -2.156 -0.003 0.004 0.206
C8 C10 #17 H10 64 64 5 0 127.718 0.313 -0.004 -0.001 0.369
H10 C10 #17 C8 5 64 64 0 127.718 0.313 0.001 0.000 0.085
C9 C10 #17 H10 63 64 5 0 126.197 0.027 -0.003 0.000 0.345
H10 C10 #17 C9 5 64 63 0 126.197 0.027 0.001 0.000 0.086
TOTAL STRETCH-BEND STRAIN ENERGY = 1.8318
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C100 C4 #7 1 8 1 1 -52.435 0.000 0.000
C3 N1 C4 C100 #6 1 8 1 1 50.971 0.000 0.000
C100 N1 C4 C3 #4 1 8 1 1 -52.550 0.000 0.000
C1 N2 C6 C200 #12 1 8 1 1 -50.197 0.000 0.000
C1 N2 C200 C6 #10 1 8 1 1 51.672 0.000 0.000
C6 N2 C200 C1 #1 1 8 1 1 -49.959 0.000 0.000
C1 C7 C8 O3 #15 1 63 64 59 2.469 0.007 0.050
C1 C7 O3 C8 #14 1 63 59 64 -2.002 0.004 0.050
C8 C7 O3 C1 #1 64 63 59 1 1.884 0.004 0.050
C7 C8 C10 H8 #19 63 64 64 5 -0.260 0.000 0.006
C7 C8 H8 C10 #17 63 64 5 64 0.306 0.000 0.006
C10 C8 H8 C7 #13 64 64 5 63 -0.314 0.000 0.006
O3 C9 C10 H9 #20 59 63 64 5 0.251 0.000 0.033
O3 C9 H9 C10 #17 59 63 5 64 -0.260 0.000 0.033
C10 C9 H9 O3 #15 64 63 5 59 0.326 0.000 0.033
C8 C10 C9 H10 #21 64 64 63 5 -0.406 0.000 0.006
C8 C10 H10 C9 #16 64 64 5 63 0.493 0.000 0.006
C9 C10 H10 C8 #14 63 64 5 64 -0.483 0.000 0.006
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O1 #2 C2 #3 C3 1 6 1 1 0 -52.917 -0.040 -0.681 0.755 0.755
C1 O1 #2 C2 #3 H21 1 6 1 5 0 71.746 0.715 0.571 0.319 0.570
C1 O1 #2 C2 #3 H22 1 6 1 5 0 -173.298 0.024 0.571 0.319 0.570
C1 C4 #7 N1 #5 C3 1 1 8 1 0 56.548 0.209 -0.439 0.786 0.272
C1 C4 #7 N1 #5 C100 1 1 8 1 0 179.793 0.000 -0.439 0.786 0.272
C1 C4 #7 O2 #8 C5 1 1 6 1 0 54.460 -0.023 -0.681 0.755 0.755
C1 N2 #11 C6 #10 C5 1 8 1 1 0 -57.146 0.218 -0.439 0.786 0.272
C1 N2 #11 C6 #10 H61 1 8 1 5 0 64.596 -0.025 0.393 -0.385 0.562
C1 N2 #11 C6 #10 H62 1 8 1 5 0 -176.624 0.003 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H21_ 1 8 1 5 0 -61.029 -0.003 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H22_ 1 8 1 5 0 178.772 0.000 0.393 -0.385 0.562
C1 N2 #11 C200 #12 H23_ 1 8 1 5 0 61.868 -0.009 0.393 -0.385 0.562
C1 C7 #13 C8 #14 C10 1 63 64 64 0 -178.577 0.004 0.000 7.000 0.000
C1 C7 #13 C8 #14 H8 1 63 64 5 0 1.104 0.003 0.000 7.000 0.000
C1 C7 #13 O3 #15 C9 1 63 59 63 0 179.084 0.002 0.000 7.000 0.000
O1 C1 #1 C4 #7 N1 6 1 1 8 0 -50.449 0.018 0.000 0.000 0.300
O1 C1 #1 C4 #7 O2 6 1 1 6 0 72.219 1.628 0.408 1.397 0.961
O1 C1 #1 C4 #7 H4 6 1 1 5 0 -170.137 0.045 -0.654 1.072 0.279
O1 C1 #1 N2 #11 C6 6 1 8 1 0 -72.096 -0.223 0.000 -0.300 0.500
O1 C1 #1 N2 #11 C200 6 1 8 1 0 51.181 -0.156 0.000 -0.300 0.500
O1 C1 #1 C7 #13 C8 6 1 63 64 0 -19.308 0.000 0.000 0.000 0.000
O1 C1 #1 C7 #13 O3 6 1 63 59 0 163.467 0.000 0.000 0.000 0.000
O1 C2 #3 C3 #4 N1 6 1 1 8 0 58.362 0.001 0.000 0.000 0.300
O1 C2 #3 C3 #4 H31 6 1 1 5 0 178.801 0.001 -0.654 1.072 0.279
O1 C2 #3 C3 #4 H32 6 1 1 5 0 -64.331 0.406 -0.654 1.072 0.279
C2 O1 #2 C1 #1 C4 1 6 1 1 0 47.273 -0.083 -0.681 0.755 0.755
C2 O1 #2 C1 #1 N2 1 6 1 8 0 169.078 0.016 0.000 0.000 0.200
C2 O1 #2 C1 #1 C7 1 6 1 63 0 -72.765 0.022 0.000 0.000 0.200
C2 C3 #4 N1 #5 C100 1 1 8 1 0 177.427 0.003 -0.439 0.786 0.272
C2 C3 #4 N1 #5 C4 1 1 8 1 0 -59.194 0.248 -0.439 0.786 0.272
C3 N1 #5 C100 #6 H11 1 8 1 5 0 -63.641 -0.020 0.393 -0.385 0.562
C3 N1 #5 C100 #6 H12 1 8 1 5 0 57.019 0.036 0.393 -0.385 0.562
C3 N1 #5 C100 #6 H13 1 8 1 5 0 178.867 0.000 0.393 -0.385 0.562
C3 N1 #5 C4 #7 O2 1 8 1 6 0 -67.915 -0.236 0.000 -0.300 0.500
C3 N1 #5 C4 #7 H4 1 8 1 5 0 176.432 0.004 0.393 -0.385 0.562
N1 C3 #4 C2 #3 H21 8 1 1 5 0 -65.977 -1.546 -0.744 -1.235 0.337
N1 C3 #4 C2 #3 H22 8 1 1 5 0 177.467 -0.001 -0.744 -1.235 0.337
N1 C4 #7 C1 #1 N2 8 1 1 8 0 -171.058 0.027 1.055 0.834 0.000
N1 C4 #7 C1 #1 C7 8 1 1 63 0 68.890 0.016 0.000 0.000 0.300
N1 C4 #7 O2 #8 C5 8 1 6 1 0 179.300 0.000 0.000 0.000 0.200
C100 N1 #5 C3 #4 H31 1 8 1 5 0 57.953 0.026 0.393 -0.385 0.562
C100 N1 #5 C3 #4 H32 1 8 1 5 0 -60.857 -0.001 0.393 -0.385 0.562
C100 N1 #5 C4 #7 O2 1 8 1 6 0 55.330 -0.195 0.000 -0.300 0.500
C100 N1 #5 C4 #7 H4 1 8 1 5 0 -60.323 0.003 0.393 -0.385 0.562
C4 C1 #1 N2 #11 C6 1 1 8 1 0 49.128 0.108 -0.439 0.786 0.272
C4 C1 #1 N2 #11 C200 1 1 8 1 0 172.405 0.022 -0.439 0.786 0.272
C4 C1 #1 C7 #13 C8 1 1 63 64 0 -139.522 0.000 0.000 0.000 0.000
C4 C1 #1 C7 #13 O3 1 1 63 59 0 43.253 0.000 0.000 0.000 0.000
C4 N1 #5 C3 #4 H31 1 8 1 5 0 -178.668 0.001 0.393 -0.385 0.562
C4 N1 #5 C3 #4 H32 1 8 1 5 0 62.522 -0.013 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H11 1 8 1 5 0 174.940 0.008 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H12 1 8 1 5 0 -64.401 -0.024 0.393 -0.385 0.562
C4 N1 #5 C100 #6 H13 1 8 1 5 0 57.447 0.031 0.393 -0.385 0.562
C4 O2 #8 C5 #9 C6 1 6 1 1 0 -61.957 0.090 -0.681 0.755 0.755
C4 O2 #8 C5 #9 H51 1 6 1 5 0 178.526 0.001 0.571 0.319 0.570
C4 O2 #8 C5 #9 H52 1 6 1 5 0 61.892 0.670 0.571 0.319 0.570
O2 C4 #7 C1 #1 N2 6 1 1 8 0 -48.390 0.027 0.000 0.000 0.300
O2 C4 #7 C1 #1 C7 6 1 1 63 0 -168.442 0.027 0.000 0.000 0.300
O2 C5 #9 C6 #10 N2 6 1 1 8 0 63.856 0.003 0.000 0.000 0.300
O2 C5 #9 C6 #10 H61 6 1 1 5 0 -58.508 0.282 -0.654 1.072 0.279
O2 C5 #9 C6 #10 H62 6 1 1 5 0 -175.701 0.009 -0.654 1.072 0.279
C5 O2 #8 C4 #7 H4 1 6 1 5 0 -64.183 0.675 0.571 0.319 0.570
C5 C6 #10 N2 #11 C200 1 1 8 1 0 177.531 0.002 -0.439 0.786 0.272
C6 N2 #11 C1 #1 C7 1 8 1 63 0 169.806 0.025 0.000 -0.300 0.500
C6 N2 #11 C200 #12 H21_ 1 8 1 5 0 62.549 -0.014 0.393 -0.385 0.562
C6 N2 #11 C200 #12 H22_ 1 8 1 5 0 -57.649 0.029 0.393 -0.385 0.562
C6 N2 #11 C200 #12 H23_ 1 8 1 5 0 -174.554 0.009 0.393 -0.385 0.562
N2 C1 #1 C4 #7 H4 8 1 1 5 0 69.254 -1.564 -0.744 -1.235 0.337
N2 C1 #1 C7 #13 C8 8 1 63 64 0 99.038 0.000 0.000 0.000 0.000
N2 C1 #1 C7 #13 O3 8 1 63 59 0 -78.187 0.000 0.000 0.000 0.000
N2 C6 #10 C5 #9 H51 8 1 1 5 0 -177.930 -0.001 -0.744 -1.235 0.337
N2 C6 #10 C5 #9 H52 8 1 1 5 0 -58.874 -1.469 -0.744 -1.235 0.337
C200 N2 #11 C1 #1 C7 1 8 1 63 0 -66.917 -0.238 0.000 -0.300 0.500
C200 N2 #11 C6 #10 H61 1 8 1 5 0 -60.727 0.000 0.393 -0.385 0.562
C200 N2 #11 C6 #10 H62 1 8 1 5 0 58.052 0.025 0.393 -0.385 0.562
C7 C1 #1 C4 #7 H4 63 1 1 5 0 -50.798 0.017 0.000 0.000 0.300
C7 C8 #14 C10 #17 C9 63 64 64 63 0 0.714 0.001 0.000 7.000 0.000
C7 C8 #14 C10 #17 H10 63 64 64 5 0 -179.798 0.000 0.000 7.000 0.000
C7 O3 #15 C9 #16 C10 63 59 63 64 0 -0.748 0.001 0.000 7.000 0.000
C7 O3 #15 C9 #16 H9 63 59 63 5 0 179.531 0.000 0.000 7.000 0.000
C8 C7 #13 O3 #15 C9 64 63 59 63 0 1.200 0.003 0.000 7.000 0.000
C8 C10 #17 C9 #16 O3 64 64 63 59 0 0.015 0.000 0.000 7.000 0.000
C8 C10 #17 C9 #16 H9 64 64 63 5 0 179.667 0.000 0.000 7.000 0.000
O3 C7 #13 C8 #14 C10 59 63 64 64 0 -1.188 0.003 0.000 7.000 0.000
O3 C7 #13 C8 #14 H8 59 63 64 5 0 178.493 0.005 0.000 7.000 0.000
O3 C9 #16 C10 #17 H10 59 63 64 5 0 -179.483 0.001 0.000 7.000 0.000
C9 C10 #17 C8 #14 H8 63 64 64 5 0 -178.957 0.002 0.000 7.000 0.000
H8 C8 #14 C10 #17 H10 5 64 64 5 0 0.530 0.001 0.000 7.000 0.000
H9 C9 #16 C10 #17 H10 5 63 64 5 0 0.169 0.000 0.000 7.000 0.000
H21 C2 #3 C3 #4 H31 5 1 1 5 0 54.462 -0.687 0.284 -1.386 0.314
H21 C2 #3 C3 #4 H32 5 1 1 5 0 171.329 -0.014 0.284 -1.386 0.314
H22 C2 #3 C3 #4 H31 5 1 1 5 0 -62.094 -0.873 0.284 -1.386 0.314
H22 C2 #3 C3 #4 H32 5 1 1 5 0 54.773 -0.695 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H61 5 1 1 5 0 59.706 -0.820 0.284 -1.386 0.314
H51 C5 #9 C6 #10 H62 5 1 1 5 0 -57.487 -0.766 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H61 5 1 1 5 0 178.762 0.000 0.284 -1.386 0.314
H52 C5 #9 C6 #10 H62 5 1 1 5 0 61.569 -0.862 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = -4.8490
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
131.060 26.931 68.262 -41.331 104.085 0.044
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C3 #4 C1 #1 2.916 1.244 2.191 -0.947 16.550 3.938 0.068
N1 #5 O1 #2 2.936 0.786 1.551 -0.766 37.831 3.827 0.069
C100 #6 C1 #1 3.898 -0.068 0.077 -0.145 12.433 3.938 0.068
C100 #6 O1 #2 4.310 -0.045 0.012 -0.056 -11.516 3.771 0.068
C100 #6 C2 #3 3.774 -0.063 0.116 -0.179 4.924 3.938 0.068
C4 #7 C2 #3 2.843 1.694 2.808 -1.114 13.258 3.938 0.068
O2 #8 O1 #2 3.106 0.039 0.409 -0.369 24.746 3.558 0.076
O2 #8 C2 #3 3.524 -0.052 0.159 -0.211 -14.569 3.771 0.068
O2 #8 C3 #4 2.861 0.905 1.717 -0.812 -12.935 3.771 0.068
O2 #8 C100 #6 2.791 1.256 2.209 -0.953 -13.256 3.771 0.068
C5 #9 C1 #1 2.878 1.462 2.492 -1.030 17.385 3.938 0.068
C5 #9 O1 #2 3.617 -0.063 0.115 -0.178 -14.200 3.771 0.068
C5 #9 C2 #3 4.462 -0.046 0.013 -0.060 5.770 3.938 0.068
C5 #9 C3 #4 4.138 -0.062 0.036 -0.098 5.994 3.938 0.068
C5 #9 N1 #5 3.660 -0.040 0.203 -0.243 -15.227 3.984 0.070
C5 #9 C100 #6 4.123 -0.063 0.037 -0.100 6.016 3.938 0.068
C6 #10 O1 #2 2.962 0.546 1.197 -0.651 -12.503 3.771 0.068
C6 #10 C2 #3 4.172 -0.061 0.032 -0.093 5.947 3.938 0.068
C6 #10 C3 #4 4.386 -0.050 0.017 -0.067 5.457 3.938 0.068
C6 #10 N1 #5 4.196 -0.064 0.036 -0.099 -17.104 3.984 0.070
C6 #10 C4 #7 2.861 1.574 2.645 -1.071 12.707 3.938 0.068
N2 #11 C2 #3 3.707 -0.050 0.173 -0.224 -15.036 3.984 0.070
N2 #11 C3 #4 4.221 -0.062 0.033 -0.096 -17.003 3.984 0.070
N2 #11 N1 #5 3.887 -0.069 0.113 -0.182 41.500 4.028 0.072
N2 #11 O2 #8 2.930 0.811 1.587 -0.777 37.914 3.827 0.069
C200 #12 O1 #2 2.806 1.174 2.095 -0.921 -13.187 3.771 0.068
C200 #12 C2 #3 4.213 -0.059 0.028 -0.087 5.890 3.938 0.068
C200 #12 C4 #7 3.906 -0.068 0.075 -0.143 9.350 3.938 0.068
C200 #12 O2 #8 4.276 -0.046 0.013 -0.060 -11.607 3.771 0.068
C200 #12 C5 #9 3.764 -0.062 0.120 -0.182 4.936 3.938 0.068
C7 #13 C2 #3 3.009 1.263 2.209 -0.946 -0.912 4.075 0.067
C7 #13 C3 #4 3.674 -0.019 0.242 -0.261 -0.963 4.075 0.067
C7 #13 N1 #5 3.144 0.838 1.631 -0.792 2.526 4.115 0.069
C7 #13 C100 #6 4.461 -0.053 0.021 -0.073 -0.795 4.075 0.067
C7 #13 O2 #8 3.853 -0.062 0.082 -0.144 1.430 3.936 0.063
C7 #13 C5 #9 4.195 -0.064 0.046 -0.110 -0.876 4.075 0.067
C7 #13 C6 #10 3.762 -0.043 0.182 -0.224 -0.706 4.075 0.067
C7 #13 C200 #12 2.992 1.359 2.342 -0.982 -0.884 4.075 0.067
C8 #14 O1 #2 2.997 0.795 1.527 -0.732 6.866 3.936 0.063
C8 #14 C2 #3 3.375 0.202 0.655 -0.453 -4.072 4.075 0.067
C8 #14 C3 #4 4.377 -0.057 0.026 -0.083 -3.038 4.075 0.067
C8 #14 N1 #5 4.123 -0.069 0.067 -0.137 9.667 4.115 0.069
C8 #14 C4 #7 3.860 -0.058 0.132 -0.190 -5.255 4.075 0.067
C8 #14 N2 #11 3.500 0.105 0.502 -0.397 8.523 4.115 0.069
C8 #14 C200 #12 3.513 0.063 0.413 -0.349 -3.774 4.075 0.067
O3 #15 O1 #2 3.665 -0.072 0.046 -0.118 10.511 3.526 0.076
O3 #15 C2 #3 4.141 -0.051 0.018 -0.069 -6.212 3.747 0.067
O3 #15 N1 #5 3.491 -0.038 0.198 -0.236 21.271 3.805 0.067
O3 #15 C4 #7 2.900 0.668 1.368 -0.700 -13.000 3.747 0.067
O3 #15 N2 #11 3.118 0.256 0.745 -0.490 17.832 3.805 0.067
O3 #15 C200 #12 3.851 -0.064 0.047 -0.111 -6.435 3.747 0.067
C9 #16 C1 #1 3.626 -0.001 0.284 -0.285 -0.495 4.075 0.067
C9 #16 N1 #5 4.517 -0.055 0.021 -0.075 0.589 4.115 0.069
C9 #16 C4 #7 4.179 -0.065 0.048 -0.113 -0.432 4.075 0.067
C9 #16 N2 #11 4.255 -0.066 0.045 -0.111 0.625 4.115 0.069
C9 #16 C200 #12 4.675 -0.043 0.011 -0.054 -0.190 4.075 0.067
C10 #17 C1 #1 3.764 -0.043 0.181 -0.223 -7.151 4.075 0.067
C10 #17 O1 #2 4.339 -0.048 0.018 -0.066 6.355 3.936 0.063
C10 #17 C2 #3 4.601 -0.046 0.014 -0.060 -2.999 4.075 0.067
C10 #17 C4 #7 4.674 -0.043 0.011 -0.054 -5.799 4.075 0.067
C10 #17 N2 #11 4.480 -0.056 0.023 -0.079 8.906 4.115 0.069
C10 #17 C200 #12 4.552 -0.049 0.016 -0.064 -2.922 4.075 0.067
H4 #18 O1 #2 3.446 -0.034 0.022 -0.056 0.000 3.325 0.035
H4 #18 C2 #3 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028
H4 #18 C3 #4 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028
H4 #18 C100 #6 2.670 0.503 0.890 -0.388 0.000 3.599 0.028
H4 #18 C5 #9 2.612 0.657 1.103 -0.446 0.000 3.599 0.028
H4 #18 C6 #10 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H4 #18 N2 #11 2.887 0.214 0.476 -0.261 0.000 3.667 0.028
H4 #18 C7 #13 2.734 0.626 1.034 -0.408 0.000 3.793 0.025
H4 #18 O3 #15 2.503 0.445 0.862 -0.417 0.000 3.280 0.036
H4 #18 C9 #16 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025
H8 #19 C1 #1 3.077 0.036 0.192 -0.156 8.722 3.599 0.028
H8 #19 O1 #2 2.883 0.026 0.204 -0.178 -9.509 3.325 0.035
H8 #19 C2 #3 3.203 0.000 0.120 -0.120 4.288 3.599 0.028
H8 #19 N2 #11 3.857 -0.025 0.014 -0.040 -10.328 3.667 0.028
H8 #19 C200 #12 3.573 -0.028 0.031 -0.059 3.712 3.599 0.028
H8 #19 O3 #15 3.284 -0.036 0.036 -0.072 -3.137 3.280 0.036
H8 #19 C9 #16 3.280 0.020 0.147 -0.126 -0.112 3.793 0.025
H9 #20 C7 #13 3.194 0.050 0.200 -0.150 -0.461 3.793 0.025
H9 #20 C8 #14 3.301 0.015 0.137 -0.121 -1.672 3.793 0.025
H10 #21 C7 #13 3.301 0.015 0.136 -0.121 -0.446 3.793 0.025
H10 #21 O3 #15 3.283 -0.036 0.036 -0.072 -3.138 3.280 0.036
H10 #21 H8 #19 2.736 -0.013 0.061 -0.074 2.012 2.970 0.022
H10 #21 H9 #20 2.762 -0.016 0.054 -0.069 1.993 2.970 0.022
H21 #22 C1 #1 2.780 0.291 0.591 -0.300 0.000 3.599 0.028
H21 #22 N1 #5 2.775 0.383 0.721 -0.337 0.000 3.667 0.028
H21 #22 C4 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028
H21 #22 C7 #13 2.770 0.536 0.911 -0.375 0.000 3.793 0.025
H21 #22 C8 #14 2.771 0.533 0.907 -0.374 0.000 3.793 0.025
H21 #22 C10 #17 3.870 -0.024 0.019 -0.043 0.000 3.793 0.025
H21 #22 H8 #19 2.581 0.014 0.122 -0.107 0.000 2.970 0.022
H22 #23 C1 #1 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H22 #23 N1 #5 3.403 -0.019 0.071 -0.090 0.000 3.667 0.028
H22 #23 C4 #7 3.813 -0.025 0.013 -0.038 0.000 3.599 0.028
H22 #23 C7 #13 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025
H31 #24 O1 #2 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035
H31 #24 C100 #6 2.658 0.532 0.931 -0.399 0.000 3.599 0.028
H31 #24 C4 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028
H31 #24 H21 #22 2.451 0.071 0.221 -0.150 0.000 2.970 0.022
H31 #24 H22 #23 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H32 #25 C1 #1 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028
H32 #25 O1 #2 2.786 0.082 0.305 -0.223 0.000 3.325 0.035
H32 #25 C100 #6 2.700 0.436 0.797 -0.361 0.000 3.599 0.028
H32 #25 C4 #7 2.671 0.501 0.888 -0.387 0.000 3.599 0.028
H32 #25 O2 #8 2.539 0.431 0.837 -0.406 0.000 3.325 0.035
H32 #25 C5 #9 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028
H32 #25 H21 #22 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H32 #25 H22 #23 2.448 0.073 0.224 -0.152 0.000 2.970 0.022
H11 #26 C3 #4 2.703 0.429 0.787 -0.358 0.000 3.599 0.028
H11 #26 C4 #7 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028
H11 #26 H31 #24 2.476 0.056 0.197 -0.141 0.000 2.970 0.022
H11 #26 H32 #25 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022
H12 #27 C3 #4 2.697 0.443 0.806 -0.364 0.000 3.599 0.028
H12 #27 C4 #7 2.768 0.310 0.618 -0.308 0.000 3.599 0.028
H12 #27 O2 #8 2.523 0.470 0.892 -0.422 0.000 3.325 0.035
H12 #27 C5 #9 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028
H12 #27 H4 #18 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022
H12 #27 H31 #24 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022
H12 #27 H32 #25 2.514 0.038 0.166 -0.128 0.000 2.970 0.022
H13 #28 C3 #4 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028
H13 #28 C4 #7 2.676 0.488 0.870 -0.382 0.000 3.599 0.028
H13 #28 O2 #8 3.122 -0.028 0.078 -0.107 0.000 3.325 0.035
H13 #28 H4 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022
H51 #29 C1 #1 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028
H51 #29 C4 #7 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028
H51 #29 N2 #11 3.413 -0.020 0.068 -0.089 0.000 3.667 0.028
H52 #30 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H52 #30 C4 #7 2.632 0.601 1.025 -0.425 0.000 3.599 0.028
H52 #30 N2 #11 2.748 0.437 0.796 -0.359 0.000 3.667 0.028
H52 #30 H4 #18 2.400 0.108 0.280 -0.172 0.000 2.970 0.022
H61 #31 C1 #1 2.726 0.383 0.722 -0.339 0.000 3.599 0.028
H61 #31 O1 #2 2.672 0.193 0.485 -0.291 0.000 3.325 0.035
H61 #31 C2 #3 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028
H61 #31 C4 #7 3.235 -0.006 0.106 -0.112 0.000 3.599 0.028
H61 #31 O2 #8 2.670 0.196 0.490 -0.293 0.000 3.325 0.035
H61 #31 C200 #12 2.662 0.523 0.919 -0.396 0.000 3.599 0.028
H61 #31 H51 #29 2.483 0.053 0.191 -0.138 0.000 2.970 0.022
H61 #31 H52 #30 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022
H62 #32 C1 #1 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028
H62 #32 C4 #7 3.861 -0.024 0.011 -0.035 0.000 3.599 0.028
H62 #32 O2 #8 3.352 -0.035 0.032 -0.067 0.000 3.325 0.035
H62 #32 C200 #12 2.627 0.614 1.044 -0.430 0.000 3.599 0.028
H62 #32 H51 #29 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H62 #32 H52 #30 2.508 0.041 0.170 -0.130 0.000 2.970 0.022
H21_ #33 C1 #1 2.780 0.291 0.590 -0.299 0.000 3.599 0.028
H21_ #33 O1 #2 2.513 0.495 0.927 -0.432 0.000 3.325 0.035
H21_ #33 C2 #3 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028
H21_ #33 C6 #10 2.709 0.417 0.771 -0.354 0.000 3.599 0.028
H21_ #33 C7 #13 3.460 -0.012 0.078 -0.090 0.000 3.793 0.025
H21_ #33 C8 #14 3.789 -0.025 0.025 -0.049 0.000 3.793 0.025
H21_ #33 H61 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022
H21_ #33 H62 #32 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022
H22_ #34 C1 #1 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028
H22_ #34 C6 #10 2.627 0.616 1.047 -0.430 0.000 3.599 0.028
H22_ #34 C7 #13 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025
H22_ #34 H61 #31 2.991 -0.021 0.020 -0.041 0.000 2.970 0.022
H22_ #34 H62 #32 2.376 0.128 0.312 -0.184 0.000 2.970 0.022
H23_ #35 C1 #1 2.770 0.306 0.613 -0.306 0.000 3.599 0.028
H23_ #35 O1 #2 3.179 -0.032 0.062 -0.095 0.000 3.325 0.035
H23_ #35 C6 #10 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028
H23_ #35 C7 #13 2.685 0.767 1.225 -0.457 0.000 3.793 0.025
H23_ #35 C8 #14 2.868 0.344 0.644 -0.301 0.000 3.793 0.025
H23_ #35 O3 #15 3.480 -0.032 0.017 -0.049 0.000 3.280 0.036
H23_ #35 C9 #16 4.021 -0.022 0.012 -0.033 0.000 3.793 0.025
H23_ #35 C10 #17 3.752 -0.025 0.028 -0.053 0.000 3.793 0.025
H23_ #35 H8 #19 2.959 -0.022 0.023 -0.044 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE 981051411
New Structure Name/Conformational Index: DUKVAG
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 STHI N1 #2 NIM+ N2 #3 N5B N3 #4 NCN+
N4 #5 NC=N C1 #6 CIM+ C2 #7 C5A H1 #8 HIM+
H31 #9 HNN+ H32 #10 HNN+ H41 #11 HNCN H42 #12 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 44 N1 #2 81 N2 #3 66 N3 #4 55
N4 #5 40 C1 #6 80 C2 #7 63 H1 #8 36
H31 #9 36 H32 #10 36 H41 #11 28 H42 #12 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 N1 #2 0.500 N2 #3 0.000 N3 #4 0.500
N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000
H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.133 N1 #2 -0.397 N2 #3 -0.291 N3 #4 -0.732
N4 #5 -0.884 C1 #6 0.825 C2 #7 0.462 H1 #8 0.450
H31 #9 0.450 H32 #10 0.450 H41 #11 0.400 H42 #12 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -37.53120
Bond Stretching 0.18776
Angle Bending 5.09845
Out-of-Plane Bending -0.27088
Stretch-Bend -0.16830
Bond Torsion
Rotatable Bonds 0.90566
Ring Bonds 0.01109
Total Torsion 0.91674
Nonbonded
vdW Repulsion 1.39925
vdW Attraction -1.75478
Net vdW -0.35553
Electrostatic -42.93944
RMS gradient = 4.52E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C1 #6 44 80 0 1.723 1.719 0.004 0.004 3.910
S1 #1 C2 #7 44 63 0 1.736 1.717 0.019 0.093 3.589
N1 #2 N2 #3 81 66 0 1.383 1.375 0.008 0.018 3.960
N1 #2 C1 #6 81 80 0 1.334 1.335 -0.001 0.000 8.237
N1 #2 H1 #8 81 36 0 1.018 1.016 0.002 0.003 6.980
N2 #3 C2 #7 66 63 0 1.317 1.313 0.004 0.009 8.326
N3 #4 C1 #6 55 80 0 1.319 1.324 -0.005 0.016 7.500
N3 #4 H31 #9 55 36 0 1.013 1.014 -0.001 0.001 6.744
N3 #4 H32 #10 55 36 0 1.009 1.014 -0.005 0.011 6.744
N4 #5 C2 #7 40 63 0 1.340 1.348 -0.008 0.028 6.733
N4 #5 H41 #11 40 28 0 1.015 1.018 -0.003 0.003 6.576
N4 #5 H42 #12 40 28 0 1.017 1.018 -0.001 0.001 6.576
TOTAL BOND STRAIN ENERGY = 0.1878
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 80 44 63 0 88.873 86.194 2.679 0.270 1.748
N2 N1 #2 C1 66 81 80 0 117.269 122.250 -4.981 0.600 1.067
N2 N1 #2 H1 66 81 36 0 121.997 128.738 -6.741 0.608 0.583
C1 N1 #2 H1 80 81 36 0 120.733 124.787 -4.054 0.213 0.575
N1 N2 #3 C2 81 66 63 0 108.905 106.806 2.099 0.134 1.408
C1 N3 #4 H31 80 55 36 0 116.983 115.880 1.103 0.018 0.684
C1 N3 #4 H32 80 55 36 0 121.023 115.880 5.143 0.382 0.684
H31 N3 #4 H32 36 55 36 0 121.992 117.729 4.263 0.137 0.355
C2 N4 #5 H41 63 40 28 0 120.976 116.188 4.788 0.325 0.670
C2 N4 #5 H42 63 40 28 0 119.108 116.188 2.920 0.123 0.670
H41 N4 #5 H42 28 40 28 0 113.913 109.160 4.753 0.268 0.560
S1 C1 #6 N1 44 80 81 0 109.942 112.411 -2.469 0.161 1.184
S1 C1 #6 N3 44 80 55 0 123.987 127.755 -3.768 0.293 0.918
N1 C1 #6 N3 81 80 55 0 126.071 127.612 -1.541 0.052 0.991
S1 C2 #7 N2 44 63 66 0 115.000 114.516 0.484 0.004 0.854
S1 C2 #7 N4 44 63 40 0 120.457 125.881 -5.424 0.631 0.943
N2 C2 #7 N4 66 63 40 0 124.543 130.926 -6.383 0.877 0.940
TOTAL ANGLE STRAIN ENERGY = 5.0984
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C1 S1 #1 C2 80 44 63 0 88.873 2.679 0.004 0.008 0.300
C2 S1 #1 C1 63 44 80 0 88.873 2.679 0.019 0.039 0.300
N2 N1 #2 C1 66 81 80 0 117.269 -4.981 0.008 -0.030 0.300
C1 N1 #2 N2 80 81 66 0 117.269 -4.981 -0.001 0.003 0.300
N2 N1 #2 H1 66 81 36 0 121.997 -6.741 0.008 -0.041 0.300
H1 N1 #2 N2 36 81 66 0 121.997 -6.741 0.002 -0.004 0.100
C1 N1 #2 H1 80 81 36 0 120.733 -4.054 -0.001 0.004 0.422
H1 N1 #2 C1 36 81 80 0 120.733 -4.054 0.002 0.000 0.018
N1 N2 #3 C2 81 66 63 0 108.905 2.099 0.008 0.013 0.300
C2 N2 #3 N1 63 66 81 0 108.905 2.099 0.004 0.006 0.300
C1 N3 #4 H31 80 55 36 0 116.983 1.103 -0.005 -0.004 0.300
H31 N3 #4 C1 36 55 80 0 116.983 1.103 -0.001 0.000 0.100
C1 N3 #4 H32 80 55 36 0 121.023 5.143 -0.005 -0.021 0.300
H32 N3 #4 C1 36 55 80 0 121.023 5.143 -0.005 -0.006 0.100
H31 N3 #4 H32 36 55 36 0 121.992 4.263 -0.001 -0.001 0.106
H32 N3 #4 H31 36 55 36 0 121.992 4.263 -0.005 -0.005 0.106
C2 N4 #5 H41 63 40 28 0 120.976 4.788 -0.008 -0.027 0.300
H41 N4 #5 C2 28 40 63 0 120.976 4.788 -0.003 -0.003 0.100
C2 N4 #5 H42 63 40 28 0 119.108 2.920 -0.008 -0.017 0.300
H42 N4 #5 C2 28 40 63 0 119.108 2.920 -0.001 -0.001 0.100
H41 N4 #5 H42 28 40 28 0 113.913 4.753 -0.003 -0.003 0.094
H42 N4 #5 H41 28 40 28 0 113.913 4.753 -0.001 -0.001 0.094
S1 C1 #6 N1 44 80 81 0 109.942 -2.469 0.004 -0.012 0.500
N1 C1 #6 S1 81 80 44 0 109.942 -2.469 -0.001 0.002 0.300
S1 C1 #6 N3 44 80 55 0 123.987 -3.768 0.004 -0.018 0.500
N3 C1 #6 S1 55 80 44 0 123.987 -3.768 -0.005 0.015 0.300
N1 C1 #6 N3 81 80 55 0 126.071 -1.541 -0.001 0.001 0.300
N3 C1 #6 N1 55 80 81 0 126.071 -1.541 -0.005 0.006 0.300
S1 C2 #7 N2 44 63 66 0 115.000 0.484 0.019 0.013 0.542
N2 C2 #7 S1 66 63 44 0 115.000 0.484 0.004 0.002 0.365
S1 C2 #7 N4 44 63 40 0 120.457 -5.424 0.019 -0.132 0.500
N4 C2 #7 S1 40 63 44 0 120.457 -5.424 -0.008 0.031 0.300
N2 C2 #7 N4 66 63 40 0 124.543 -6.383 0.004 -0.019 0.300
N4 C2 #7 N2 40 63 66 0 124.543 -6.383 -0.008 0.036 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = -0.1683
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N2 N1 C1 H1 #8 66 81 80 36 0.303 0.000 0.025
N2 N1 H1 C1 #6 66 81 36 80 -0.318 0.000 0.025
C1 N1 H1 N2 #3 80 81 36 66 0.314 0.000 0.025
C1 N3 H31 H32 #10 80 55 36 36 0.430 0.000 0.020
C1 N3 H32 H31 #9 80 55 36 36 -0.448 0.000 0.020
H31 N3 H32 C1 #6 36 55 36 80 0.452 0.000 0.020
C2 N4 H41 H42 #12 63 40 28 28 24.989 -0.096 -0.007
C2 N4 H42 H41 #11 63 40 28 28 -24.491 -0.092 -0.007
H41 N4 H42 C2 #7 28 40 28 63 23.341 -0.084 -0.007
S1 C1 N1 N3 #4 44 80 81 55 0.090 0.000 0.080
S1 C1 N3 N1 #2 44 80 55 81 -0.102 0.000 0.080
N1 C1 N3 S1 #1 81 80 55 44 0.105 0.000 0.080
S1 C2 N2 N4 #5 44 63 66 40 0.176 0.000 0.050
S1 C2 N4 N2 #3 44 63 40 66 -0.185 0.000 0.050
N2 C2 N4 S1 #1 66 63 40 44 0.194 0.000 0.050
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2709
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C1 #6 N1 #2 N2 44 80 81 66 0 0.627 0.000 0.000 4.000 0.000
S1 C1 #6 N1 #2 H1 44 80 81 36 0 -179.725 0.000 0.000 4.000 0.000
S1 C1 #6 N3 #4 H31 44 80 55 36 0 -0.286 0.000 0.000 4.800 0.000
S1 C1 #6 N3 #4 H32 44 80 55 36 0 -179.784 0.000 0.000 4.800 0.000
S1 C2 #7 N2 #3 N1 44 63 66 81 0 -0.799 0.001 0.000 7.000 0.000
S1 C2 #7 N4 #5 H41 44 63 40 28 0 -15.985 0.273 0.000 3.600 0.000
S1 C2 #7 N4 #5 H42 44 63 40 28 0 -167.071 0.180 0.000 3.600 0.000
N1 N2 #3 C2 #7 N4 81 66 63 40 0 178.987 0.002 0.000 7.000 0.000
N1 C1 #6 S1 #1 C2 81 80 44 63 0 -0.858 0.001 0.000 2.846 0.000
N1 C1 #6 N3 #4 H31 81 80 55 36 0 179.840 0.000 0.000 4.800 0.000
N1 C1 #6 N3 #4 H32 81 80 55 36 0 0.343 0.000 0.000 4.800 0.000
N2 N1 #2 C1 #6 N3 66 81 80 55 0 -179.484 0.000 0.000 4.000 0.000
N2 C2 #7 S1 #1 C1 66 63 44 80 0 0.985 0.002 0.000 7.000 0.000
N2 C2 #7 N4 #5 H41 66 63 40 28 0 164.240 0.266 0.000 3.600 0.000
N2 C2 #7 N4 #5 H42 66 63 40 28 0 13.154 0.186 0.000 3.600 0.000
N3 C1 #6 S1 #1 C2 55 80 44 63 0 179.250 0.000 0.000 2.846 0.000
N3 C1 #6 N1 #2 H1 55 80 81 36 0 0.163 0.000 0.000 4.000 0.000
N4 C2 #7 S1 #1 C1 40 63 44 80 0 -178.810 0.003 0.000 7.000 0.000
C1 N1 #2 N2 #3 C2 80 81 66 63 0 0.098 0.000 0.000 6.000 0.000
C2 N2 #3 N1 #2 H1 63 66 81 36 0 -179.544 0.000 0.000 6.000 0.000
TOTAL TORSION STRAIN ENERGY = 0.9167
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-42.389 -0.356 1.399 -1.755 -42.939 0.906
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N3 #4 N2 #3 3.577 -0.071 0.093 -0.164 14.630 3.650 0.072
N4 #5 N1 #2 3.492 -0.044 0.199 -0.243 24.674 3.791 0.071
C1 #6 N4 #5 3.736 -0.065 0.117 -0.182 -47.979 3.890 0.070
C2 #7 N3 #4 3.727 -0.051 0.145 -0.196 -22.306 3.975 0.064
H1 #8 N3 #4 2.638 0.082 0.308 -0.226 -30.523 3.146 0.036
H1 #8 C2 #7 3.157 -0.022 0.080 -0.102 16.147 3.403 0.031
H31 #9 S1 #1 2.791 -0.030 0.030 -0.060 -5.246 2.793 0.030
H31 #9 N1 #2 3.240 -0.035 0.025 -0.059 -13.525 3.146 0.036
H32 #10 N1 #2 2.633 0.086 0.315 -0.229 -16.584 3.146 0.036
H32 #10 H1 #8 2.503 -0.020 0.037 -0.057 26.342 2.614 0.022
H41 #11 S1 #1 2.832 -0.030 0.025 -0.055 -4.598 2.793 0.030
H42 #12 N2 #3 2.599 -0.017 0.011 -0.028 -10.947 2.494 0.018
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-AMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE-6-SULFONIC ACID 981051411
New Structure Name/Conformational Index: DUKWUB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 SO3 O51 #2 OR O1 #3 OR O11 #4 O2S
O12 #5 OSO2 O13 #6 O2S O21 #7 OR O31 #8 OR
N1 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR
C4 #13 CR C5 #14 CR C11 #15 CR H11 #16 HNR
H12 #17 HNR H112 #18 HC H111 #19 HC H1 #20 HC
H4 #21 HC H2 #22 HC H3 #23 HC H5 #24 HC
H21 #25 HOR H31 #26 HOR H51 #27 HOR H120 #28 HOS
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 18 O51 #2 6 O1 #3 6 O11 #4 32
O12 #5 6 O13 #6 32 O21 #7 6 O31 #8 6
N1 #9 8 C1 #10 1 C2 #11 1 C3 #12 1
C4 #13 1 C5 #14 1 C11 #15 1 H11 #16 23
H12 #17 23 H112 #18 5 H111 #19 5 H1 #20 5
H4 #21 5 H2 #22 5 H3 #23 5 H5 #24 5
H21 #25 21 H31 #26 21 H51 #27 21 H120 #28 33
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 O51 #2 0.000 O1 #3 0.000 O11 #4 0.000
O12 #5 0.000 O13 #6 0.000 O21 #7 0.000 O31 #8 0.000
N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000
C4 #13 0.000 C5 #14 0.000 C11 #15 0.000 H11 #16 0.000
H12 #17 0.000 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000
H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H21 #25 0.000 H31 #26 0.000 H51 #27 0.000 H120 #28 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 1.379 O51 #2 -0.680 O1 #3 -0.560 O11 #4 -0.650
O12 #5 -0.684 O13 #6 -0.650 O21 #7 -0.680 O31 #8 -0.680
N1 #9 -0.990 C1 #10 0.280 C2 #11 0.280 C3 #12 0.280
C4 #13 0.270 C5 #14 0.560 C11 #15 0.105 H11 #16 0.360
H12 #17 0.360 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000
H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000
H21 #25 0.400 H31 #26 0.400 H51 #27 0.400 H120 #28 0.500
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -0.47214
Bond Stretching 2.18359
Angle Bending 6.04581
Out-of-Plane Bending 0.00000
Stretch-Bend 0.38061
Bond Torsion
Rotatable Bonds 0.71250
Ring Bonds 3.91979
Total Torsion 4.63229
Nonbonded
vdW Repulsion 41.37849
vdW Attraction -26.62161
Net vdW 14.75688
Electrostatic -28.47131
RMS gradient = 2.77E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 O11 #4 18 32 0 1.446 1.450 -0.004 0.014 10.748
S1 #1 O12 #5 18 6 0 1.616 1.630 -0.014 0.081 5.326
S1 #1 O13 #6 18 32 0 1.444 1.450 -0.006 0.027 10.748
S1 #1 C11 #15 18 1 0 1.785 1.772 0.013 0.040 3.258
O51 #2 C5 #14 6 1 0 1.419 1.418 0.001 0.000 5.047
O51 #2 H51 #27 6 21 0 0.974 0.972 0.002 0.003 7.794
O1 #3 C1 #10 6 1 0 1.437 1.418 0.019 0.122 5.047
O1 #3 C5 #14 6 1 0 1.422 1.418 0.004 0.005 5.047
O12 #5 H120 #28 6 33 0 0.982 0.986 -0.004 0.010 7.143
O21 #7 C2 #11 6 1 0 1.429 1.418 0.011 0.042 5.047
O21 #7 H21 #25 6 21 0 0.980 0.972 0.008 0.038 7.794
O31 #8 C3 #12 6 1 0 1.437 1.418 0.019 0.129 5.047
O31 #8 H31 #26 6 21 0 0.981 0.972 0.009 0.044 7.794
N1 #9 C4 #13 8 1 0 1.485 1.451 0.034 0.387 5.084
N1 #9 H11 #16 8 23 0 1.027 1.019 0.008 0.029 6.490
N1 #9 H12 #17 8 23 0 1.022 1.019 0.003 0.003 6.490
C1 #10 C2 #11 1 1 0 1.534 1.508 0.026 0.201 4.258
C1 #10 C11 #15 1 1 0 1.525 1.508 0.017 0.081 4.258
C1 #10 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766
C2 #11 C3 #12 1 1 0 1.531 1.508 0.023 0.156 4.258
C2 #11 H2 #22 1 5 0 1.097 1.093 0.004 0.007 4.766
C3 #12 C4 #13 1 1 0 1.537 1.508 0.029 0.248 4.258
C3 #12 H3 #23 1 5 0 1.098 1.093 0.005 0.008 4.766
C4 #13 C5 #14 1 1 0 1.550 1.508 0.042 0.489 4.258
C4 #13 H4 #21 1 5 0 1.098 1.093 0.005 0.007 4.766
C5 #14 H5 #24 1 5 0 1.096 1.093 0.003 0.002 4.766
C11 #15 H112 #18 1 5 0 1.094 1.093 0.001 0.001 4.766
C11 #15 H111 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.1836
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O11 S1 #1 O12 32 18 6 0 105.145 108.063 -2.918 0.350 1.837
O11 S1 #1 O13 32 18 32 0 122.315 120.924 1.391 0.066 1.569
O11 S1 #1 C11 32 18 1 0 110.033 107.066 2.967 0.273 1.446
O12 S1 #1 O13 6 18 32 0 107.641 108.063 -0.422 0.007 1.837
O12 S1 #1 C11 6 18 1 0 97.787 95.671 2.116 0.169 1.744
O13 S1 #1 C11 32 18 1 0 110.855 107.066 3.789 0.443 1.446
C5 O51 #2 H51 1 6 21 0 104.964 106.503 -1.539 0.042 0.793
C1 O1 #3 C5 1 6 1 0 114.095 106.926 7.169 1.281 1.197
S1 O12 #5 H120 18 6 33 0 107.767 115.364 -7.597 1.082 0.812
C2 O21 #7 H21 1 6 21 0 104.963 106.503 -1.540 0.042 0.793
C3 O31 #8 H31 1 6 21 0 104.095 106.503 -2.408 0.102 0.793
C4 N1 #9 H11 1 8 23 0 106.911 109.062 -2.151 0.079 0.763
C4 N1 #9 H12 1 8 23 0 108.684 109.062 -0.378 0.002 0.763
H11 N1 #9 H12 23 8 23 0 104.047 105.998 -1.951 0.050 0.595
O1 C1 #10 C2 6 1 1 0 109.663 108.133 1.530 0.050 0.992
O1 C1 #10 C11 6 1 1 0 108.387 108.133 0.254 0.001 0.992
O1 C1 #10 H1 6 1 5 0 109.520 108.577 0.943 0.015 0.781
C2 C1 #10 C11 1 1 1 0 110.707 109.608 1.099 0.022 0.851
C2 C1 #10 H1 1 1 5 0 109.362 110.549 -1.187 0.020 0.636
C11 C1 #10 H1 1 1 5 0 109.181 110.549 -1.368 0.026 0.636
O21 C2 #11 C1 6 1 1 0 111.013 108.133 2.880 0.177 0.992
O21 C2 #11 C3 6 1 1 0 109.388 108.133 1.255 0.034 0.992
O21 C2 #11 H2 6 1 5 0 107.116 108.577 -1.461 0.037 0.781
C1 C2 #11 C3 1 1 1 0 109.463 109.608 -0.145 0.000 0.851
C1 C2 #11 H2 1 1 5 0 110.503 110.549 -0.046 0.000 0.636
C3 C2 #11 H2 1 1 5 0 109.314 110.549 -1.235 0.021 0.636
O31 C3 #12 C2 6 1 1 0 108.933 108.133 0.800 0.014 0.992
O31 C3 #12 C4 6 1 1 0 110.031 108.133 1.898 0.077 0.992
O31 C3 #12 H3 6 1 5 0 106.214 108.577 -2.363 0.097 0.781
C2 C3 #12 C4 1 1 1 0 110.500 109.608 0.892 0.015 0.851
C2 C3 #12 H3 1 1 5 0 109.707 110.549 -0.842 0.010 0.636
C4 C3 #12 H3 1 1 5 0 111.342 110.549 0.793 0.009 0.636
N1 C4 #13 C3 8 1 1 0 108.586 108.290 0.296 0.001 0.777
N1 C4 #13 C5 8 1 1 0 114.497 108.290 6.207 0.628 0.777
N1 C4 #13 H4 8 1 5 0 107.298 110.297 -2.999 0.131 0.653
C3 C4 #13 C5 1 1 1 0 109.320 109.608 -0.288 0.002 0.851
C3 C4 #13 H4 1 1 5 0 108.037 110.549 -2.512 0.090 0.636
C5 C4 #13 H4 1 1 5 0 108.909 110.549 -1.640 0.038 0.636
O51 C5 #14 O1 6 1 6 0 109.951 111.368 -1.417 0.051 1.156
O51 C5 #14 C4 6 1 1 0 110.341 108.133 2.208 0.104 0.992
O51 C5 #14 H5 6 1 5 0 107.863 108.577 -0.714 0.009 0.781
O1 C5 #14 C4 6 1 1 0 111.526 108.133 3.393 0.244 0.992
O1 C5 #14 H5 6 1 5 0 107.979 108.577 -0.598 0.006 0.781
C4 C5 #14 H5 1 1 5 0 109.076 110.549 -1.473 0.031 0.636
S1 C11 #15 C1 18 1 1 0 110.061 109.315 0.746 0.013 1.093
S1 C11 #15 H112 18 1 5 0 105.711 106.855 -1.144 0.019 0.663
S1 C11 #15 H111 18 1 5 0 107.124 106.855 0.269 0.001 0.663
C1 C11 #15 H112 1 1 5 0 112.042 110.549 1.493 0.031 0.636
C1 C11 #15 H111 1 1 5 0 111.738 110.549 1.189 0.020 0.636
H112 C11 #15 H111 5 1 5 0 109.876 108.836 1.040 0.012 0.516
TOTAL ANGLE STRAIN ENERGY = 6.0458
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O11 S1 #1 O12 32 18 6 0 105.145 -2.918 -0.004 0.012 0.369
O12 S1 #1 O11 6 18 32 0 105.145 -2.918 -0.014 0.013 0.123
O11 S1 #1 O13 32 18 32 0 122.315 1.391 -0.004 -0.006 0.404
O13 S1 #1 O11 32 18 32 0 122.315 1.391 -0.006 -0.008 0.404
O11 S1 #1 C11 32 18 1 0 110.033 2.967 -0.004 -0.012 0.390
C11 S1 #1 O11 1 18 32 0 110.033 2.967 0.013 -0.009 -0.091
O12 S1 #1 O13 6 18 32 0 107.641 -0.422 -0.014 0.002 0.123
O13 S1 #1 O12 32 18 6 0 107.641 -0.422 -0.006 0.002 0.369
O12 S1 #1 C11 6 18 1 0 97.787 2.116 -0.014 -0.016 0.213
C11 S1 #1 O12 1 18 6 0 97.787 2.116 0.013 0.000 0.003
O13 S1 #1 C11 32 18 1 0 110.855 3.789 -0.006 -0.022 0.390
C11 S1 #1 O13 1 18 32 0 110.855 3.789 0.013 -0.011 -0.091
C5 O51 #2 H51 1 6 21 0 104.964 -1.539 0.001 -0.001 0.256
H51 O51 #2 C5 21 6 1 0 104.964 -1.539 0.002 -0.001 0.143
C1 O1 #3 C5 1 6 1 0 114.095 7.169 0.019 0.104 0.309
C5 O1 #3 C1 1 6 1 0 114.095 7.169 0.004 0.020 0.309
S1 O12 #5 H120 18 6 33 0 107.767 -7.597 -0.014 0.085 0.309
H120 O12 #5 S1 33 6 18 0 107.767 -7.597 -0.004 0.010 0.120
C2 O21 #7 H21 1 6 21 0 104.963 -1.540 0.011 -0.011 0.256
H21 O21 #7 C2 21 6 1 0 104.963 -1.540 0.008 -0.005 0.143
C3 O31 #8 H31 1 6 21 0 104.095 -2.408 0.019 -0.030 0.256
H31 O31 #8 C3 21 6 1 0 104.095 -2.408 0.009 -0.008 0.143
C4 N1 #9 H11 1 8 23 0 106.911 -2.151 0.034 -0.056 0.309
H11 N1 #9 C4 23 8 1 0 106.911 -2.151 0.008 -0.006 0.135
C4 N1 #9 H12 1 8 23 0 108.684 -0.378 0.034 -0.010 0.309
H12 N1 #9 C4 23 8 1 0 108.684 -0.378 0.003 0.000 0.135
H11 N1 #9 H12 23 8 23 0 104.047 -1.951 0.008 -0.007 0.190
H12 N1 #9 H11 23 8 23 0 104.047 -1.951 0.003 -0.002 0.190
O1 C1 #10 C2 6 1 1 0 109.663 1.530 0.019 0.030 0.417
C2 C1 #10 O1 1 1 6 0 109.663 1.530 0.026 0.017 0.173
O1 C1 #10 C11 6 1 1 0 108.387 0.254 0.019 0.005 0.417
C11 C1 #10 O1 1 1 6 0 108.387 0.254 0.017 0.002 0.173
O1 C1 #10 H1 6 1 5 0 109.520 0.943 0.019 0.019 0.436
H1 C1 #10 O1 5 1 6 0 109.520 0.943 0.005 0.000 0.013
C2 C1 #10 C11 1 1 1 0 110.707 1.099 0.026 0.015 0.206
C11 C1 #10 C2 1 1 1 0 110.707 1.099 0.017 0.009 0.206
C2 C1 #10 H1 1 1 5 0 109.362 -1.187 0.026 -0.018 0.227
H1 C1 #10 C2 5 1 1 0 109.362 -1.187 0.005 -0.001 0.070
C11 C1 #10 H1 1 1 5 0 109.181 -1.368 0.017 -0.013 0.227
H1 C1 #10 C11 5 1 1 0 109.181 -1.368 0.005 -0.001 0.070
O21 C2 #11 C1 6 1 1 0 111.013 2.880 0.011 0.033 0.417
C1 C2 #11 O21 1 1 6 0 111.013 2.880 0.026 0.033 0.173
O21 C2 #11 C3 6 1 1 0 109.388 1.255 0.011 0.014 0.417
C3 C2 #11 O21 1 1 6 0 109.388 1.255 0.023 0.013 0.173
O21 C2 #11 H2 6 1 5 0 107.116 -1.461 0.011 -0.017 0.436
H2 C2 #11 O21 5 1 6 0 107.116 -1.461 0.004 0.000 0.013
C1 C2 #11 C3 1 1 1 0 109.463 -0.145 0.026 -0.002 0.206
C3 C2 #11 C1 1 1 1 0 109.463 -0.145 0.023 -0.002 0.206
C1 C2 #11 H2 1 1 5 0 110.503 -0.046 0.026 -0.001 0.227
H2 C2 #11 C1 5 1 1 0 110.503 -0.046 0.004 0.000 0.070
C3 C2 #11 H2 1 1 5 0 109.314 -1.235 0.023 -0.016 0.227
H2 C2 #11 C3 5 1 1 0 109.314 -1.235 0.004 -0.001 0.070
O31 C3 #12 C2 6 1 1 0 108.933 0.800 0.019 0.016 0.417
C2 C3 #12 O31 1 1 6 0 108.933 0.800 0.023 0.008 0.173
O31 C3 #12 C4 6 1 1 0 110.031 1.898 0.019 0.038 0.417
C4 C3 #12 O31 1 1 6 0 110.031 1.898 0.029 0.024 0.173
O31 C3 #12 H3 6 1 5 0 106.214 -2.363 0.019 -0.050 0.436
H3 C3 #12 O31 5 1 6 0 106.214 -2.363 0.005 0.000 0.013
C2 C3 #12 C4 1 1 1 0 110.500 0.892 0.023 0.011 0.206
C4 C3 #12 C2 1 1 1 0 110.500 0.892 0.029 0.014 0.206
C2 C3 #12 H3 1 1 5 0 109.707 -0.842 0.023 -0.011 0.227
H3 C3 #12 C2 5 1 1 0 109.707 -0.842 0.005 -0.001 0.070
C4 C3 #12 H3 1 1 5 0 111.342 0.793 0.029 0.013 0.227
H3 C3 #12 C4 5 1 1 0 111.342 0.793 0.005 0.001 0.070
N1 C4 #13 C3 8 1 1 0 108.586 0.296 0.034 0.007 0.282
C3 C4 #13 N1 1 1 8 0 108.586 0.296 0.029 0.003 0.136
N1 C4 #13 C5 8 1 1 0 114.497 6.207 0.034 0.148 0.282
C5 C4 #13 N1 1 1 8 0 114.497 6.207 0.042 0.088 0.136
N1 C4 #13 H4 8 1 5 0 107.298 -2.999 0.034 -0.091 0.358
H4 C4 #13 N1 5 1 8 0 107.298 -2.999 0.005 -0.001 0.027
C3 C4 #13 C5 1 1 1 0 109.320 -0.288 0.029 -0.004 0.206
C5 C4 #13 C3 1 1 1 0 109.320 -0.288 0.042 -0.006 0.206
C3 C4 #13 H4 1 1 5 0 108.037 -2.512 0.029 -0.042 0.227
H4 C4 #13 C3 5 1 1 0 108.037 -2.512 0.005 -0.002 0.070
C5 C4 #13 H4 1 1 5 0 108.909 -1.640 0.042 -0.039 0.227
H4 C4 #13 C5 5 1 1 0 108.909 -1.640 0.005 -0.001 0.070
O51 C5 #14 O1 6 1 6 0 109.951 -1.417 0.001 -0.001 0.320
O1 C5 #14 O51 6 1 6 0 109.951 -1.417 0.004 -0.004 0.320
O51 C5 #14 C4 6 1 1 0 110.341 2.208 0.001 0.002 0.417
C4 C5 #14 O51 1 1 6 0 110.341 2.208 0.042 0.040 0.173
O51 C5 #14 H5 6 1 5 0 107.863 -0.714 0.001 -0.001 0.436
H5 C5 #14 O51 5 1 6 0 107.863 -0.714 0.003 0.000 0.013
O1 C5 #14 C4 6 1 1 0 111.526 3.393 0.004 0.013 0.417
C4 C5 #14 O1 1 1 6 0 111.526 3.393 0.042 0.061 0.173
O1 C5 #14 H5 6 1 5 0 107.979 -0.598 0.004 -0.002 0.436
H5 C5 #14 O1 5 1 6 0 107.979 -0.598 0.003 0.000 0.013
C4 C5 #14 H5 1 1 5 0 109.076 -1.473 0.042 -0.035 0.227
H5 C5 #14 C4 5 1 1 0 109.076 -1.473 0.003 -0.001 0.070
S1 C11 #15 C1 18 1 1 0 110.061 0.746 0.013 0.012 0.500
C1 C11 #15 S1 1 1 18 0 110.061 0.746 0.017 0.009 0.300
S1 C11 #15 H112 18 1 5 0 105.711 -1.144 0.013 -0.008 0.218
H112 C11 #15 S1 5 1 18 0 105.711 -1.144 0.001 0.000 0.121
S1 C11 #15 H111 18 1 5 0 107.124 0.269 0.013 0.002 0.218
H111 C11 #15 S1 5 1 18 0 107.124 0.269 0.002 0.000 0.121
C1 C11 #15 H112 1 1 5 0 112.042 1.493 0.017 0.014 0.227
H112 C11 #15 C1 5 1 1 0 112.042 1.493 0.001 0.000 0.070
C1 C11 #15 H111 1 1 5 0 111.738 1.189 0.017 0.011 0.227
H111 C11 #15 C1 5 1 1 0 111.738 1.189 0.002 0.000 0.070
H112 C11 #15 H111 5 1 5 0 109.876 1.040 0.001 0.000 0.115
H111 C11 #15 H112 5 1 5 0 109.876 1.040 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3806
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C4 N1 H11 H12 #17 1 8 23 23 -61.623 0.000 0.000
C4 N1 H12 H11 #16 1 8 23 23 62.701 0.000 0.000
H11 N1 H12 C4 #13 23 8 23 1 -60.197 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C11 #15 C1 #10 O1 18 1 1 6 0 80.607 0.079 0.000 0.000 0.300
S1 C11 #15 C1 #10 C2 18 1 1 1 0 -159.080 0.081 0.000 0.000 0.300
S1 C11 #15 C1 #10 H1 18 1 1 5 0 -38.631 0.084 0.000 0.000 0.300
O51 C5 #14 O1 #3 C1 6 1 6 1 0 63.807 -0.399 0.229 -0.710 0.722
O51 C5 #14 C4 #13 N1 6 1 1 8 0 53.092 0.010 0.000 0.000 0.300
O51 C5 #14 C4 #13 C3 6 1 1 1 0 -68.975 1.089 -0.688 1.757 0.477
O51 C5 #14 C4 #13 H4 6 1 1 5 0 173.191 0.022 -0.654 1.072 0.279
O1 C1 #10 C2 #11 O21 6 1 1 6 0 -178.760 0.002 0.408 1.397 0.961
O1 C1 #10 C2 #11 C3 6 1 1 1 0 -57.902 0.736 -0.688 1.757 0.477
O1 C1 #10 C2 #11 H2 6 1 1 5 0 62.540 0.367 -0.654 1.072 0.279
O1 C1 #10 C11 #15 H112 6 1 1 5 0 -162.079 0.143 -0.654 1.072 0.279
O1 C1 #10 C11 #15 H111 6 1 1 5 0 -38.279 -0.091 -0.654 1.072 0.279
O1 C5 #14 O51 #2 H51 6 1 6 21 0 67.501 -1.886 1.488 -3.401 -0.320
O1 C5 #14 C4 #13 N1 6 1 1 8 0 175.599 0.004 0.000 0.000 0.300
O1 C5 #14 C4 #13 C3 6 1 1 1 0 53.532 0.601 -0.688 1.757 0.477
O1 C5 #14 C4 #13 H4 6 1 1 5 0 -64.302 0.405 -0.654 1.072 0.279
O11 S1 #1 O12 #5 H120 32 18 6 33 0 -8.338 1.798 1.616 0.425 0.191
O11 S1 #1 C11 #15 C1 32 18 1 1 0 67.865 0.004 0.000 0.000 0.100
O11 S1 #1 C11 #15 H112 32 18 1 5 0 -53.317 0.388 0.000 0.585 0.388
O11 S1 #1 C11 #15 H111 32 18 1 5 0 -170.460 0.040 0.000 0.585 0.388
O12 S1 #1 C11 #15 C1 6 18 1 1 0 177.167 0.001 0.000 0.000 0.100
O12 S1 #1 C11 #15 H112 6 18 1 5 0 55.985 0.001 0.000 0.000 0.099
O12 S1 #1 C11 #15 H111 6 18 1 5 0 -61.158 0.000 0.000 0.000 0.099
O13 S1 #1 O12 #5 H120 32 18 6 33 0 123.515 0.847 1.616 0.425 0.191
O13 S1 #1 C11 #15 C1 32 18 1 1 0 -70.535 0.007 0.000 0.000 0.100
O13 S1 #1 C11 #15 H112 32 18 1 5 0 168.283 0.060 0.000 0.585 0.388
O13 S1 #1 C11 #15 H111 32 18 1 5 0 51.139 0.375 0.000 0.585 0.388
O21 C2 #11 C1 #10 C11 6 1 1 1 0 61.692 0.856 -0.688 1.757 0.477
O21 C2 #11 C1 #10 H1 6 1 1 5 0 -58.650 0.285 -0.654 1.072 0.279
O21 C2 #11 C3 #12 O31 6 1 1 6 0 -61.346 1.379 0.408 1.397 0.961
O21 C2 #11 C3 #12 C4 6 1 1 1 0 177.666 0.004 -0.688 1.757 0.477
O21 C2 #11 C3 #12 H3 6 1 1 5 0 54.530 0.200 -0.654 1.072 0.279
O31 C3 #12 C2 #11 C1 6 1 1 1 0 176.814 0.008 -0.688 1.757 0.477
O31 C3 #12 C2 #11 H2 6 1 1 5 0 55.650 0.223 -0.654 1.072 0.279
O31 C3 #12 C4 #13 N1 6 1 1 8 0 61.122 0.000 0.000 0.000 0.300
O31 C3 #12 C4 #13 C5 6 1 1 1 0 -173.324 0.036 -0.688 1.757 0.477
O31 C3 #12 C4 #13 H4 6 1 1 5 0 -54.944 0.208 -0.654 1.072 0.279
N1 C4 #13 C3 #12 C2 8 1 1 1 0 -178.546 0.001 -1.420 -0.092 1.101
N1 C4 #13 C3 #12 H3 8 1 1 5 0 -56.364 -1.431 -0.744 -1.235 0.337
N1 C4 #13 C5 #14 H5 8 1 1 5 0 -65.225 -1.540 -0.744 -1.235 0.337
C1 O1 #3 C5 #14 C4 1 6 1 1 0 -58.924 0.038 -0.681 0.755 0.755
C1 O1 #3 C5 #14 H5 1 6 1 5 0 -178.750 0.001 0.571 0.319 0.570
C1 C2 #11 O21 #7 H21 1 1 6 21 0 164.963 0.053 0.000 0.270 0.237
C1 C2 #11 C3 #12 C4 1 1 1 1 0 55.827 0.551 0.103 0.681 0.332
C1 C2 #11 C3 #12 H3 1 1 1 5 0 -67.310 -0.084 0.639 -0.630 0.264
C2 C1 #10 O1 #3 C5 1 1 6 1 0 60.784 0.069 -0.681 0.755 0.755
C2 C1 #10 C11 #15 H112 1 1 1 5 0 -41.766 0.334 0.639 -0.630 0.264
C2 C1 #10 C11 #15 H111 1 1 1 5 0 82.034 -0.176 0.639 -0.630 0.264
C2 C3 #12 O31 #8 H31 1 1 6 21 0 -163.995 0.060 0.000 0.270 0.237
C2 C3 #12 C4 #13 C5 1 1 1 1 0 -52.992 0.528 0.103 0.681 0.332
C2 C3 #12 C4 #13 H4 1 1 1 5 0 65.388 -0.063 0.639 -0.630 0.264
C3 C2 #11 O21 #7 H21 1 1 6 21 0 44.061 0.170 0.000 0.270 0.237
C3 C2 #11 C1 #10 C11 1 1 1 1 0 -177.450 0.003 0.103 0.681 0.332
C3 C2 #11 C1 #10 H1 1 1 1 5 0 62.208 -0.024 0.639 -0.630 0.264
C3 C4 #13 N1 #9 H11 1 1 8 23 0 71.059 0.028 -0.428 0.323 0.280
C3 C4 #13 N1 #9 H12 1 1 8 23 0 -177.187 0.002 -0.428 0.323 0.280
C3 C4 #13 C5 #14 H5 1 1 1 5 0 172.708 0.002 0.639 -0.630 0.264
C4 C3 #12 O31 #8 H31 1 1 6 21 0 -42.720 0.170 0.000 0.270 0.237
C4 C3 #12 C2 #11 H2 1 1 1 5 0 -65.337 -0.062 0.639 -0.630 0.264
C4 C5 #14 O51 #2 H51 1 1 6 21 0 -169.072 0.029 0.000 0.270 0.237
C5 O1 #3 C1 #10 C11 1 6 1 1 0 -178.255 0.002 -0.681 0.755 0.755
C5 O1 #3 C1 #10 H1 1 6 1 5 0 -59.230 0.667 0.571 0.319 0.570
C5 C4 #13 N1 #9 H11 1 1 8 23 0 -51.407 -0.136 -0.428 0.323 0.280
C5 C4 #13 N1 #9 H12 1 1 8 23 0 60.346 -0.076 -0.428 0.323 0.280
C5 C4 #13 C3 #12 H3 1 1 1 5 0 69.189 -0.102 0.639 -0.630 0.264
C11 S1 #1 O12 #5 H120 1 18 6 33 0 -121.617 -0.732 -0.520 -0.471 -0.267
C11 C1 #10 C2 #11 H2 1 1 1 5 0 -57.009 0.052 0.639 -0.630 0.264
H11 N1 #9 C4 #13 H4 23 8 1 5 0 -172.399 0.006 -0.152 -0.440 0.357
H12 N1 #9 C4 #13 H4 23 8 1 5 0 -60.645 -0.447 -0.152 -0.440 0.357
H112 C11 #15 C1 #10 H1 5 1 1 5 0 78.683 -1.093 0.284 -1.386 0.314
H111 C11 #15 C1 #10 H1 5 1 1 5 0 -157.517 -0.095 0.284 -1.386 0.314
H1 C1 #10 C2 #11 H2 5 1 1 5 0 -177.350 -0.001 0.284 -1.386 0.314
H4 C4 #13 C3 #12 H3 5 1 1 5 0 -172.431 -0.011 0.284 -1.386 0.314
H4 C4 #13 C5 #14 H5 5 1 1 5 0 54.873 -0.698 0.284 -1.386 0.314
H2 C2 #11 O21 #7 H21 5 1 6 21 0 -74.314 0.169 0.596 -0.276 0.346
H2 C2 #11 C3 #12 H3 5 1 1 5 0 171.526 -0.013 0.284 -1.386 0.314
H3 C3 #12 O31 #8 H31 5 1 6 21 0 77.906 0.167 0.596 -0.276 0.346
H5 C5 #14 O51 #2 H51 5 1 6 21 0 -50.014 0.351 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 4.6323
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-13.002 14.757 41.378 -26.622 -28.471 0.713
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O51 #2 S1 #1 4.582 -0.067 0.012 -0.079 -67.206 3.807 0.133
O1 #3 S1 #1 3.261 0.162 0.892 -0.730 -58.070 3.807 0.133
O11 #4 O1 #3 4.045 -0.053 0.016 -0.070 29.518 3.590 0.076
O13 #6 O1 #3 3.142 0.033 0.395 -0.362 37.864 3.590 0.076
O21 #7 S1 #1 4.382 -0.084 0.021 -0.106 -70.233 3.807 0.133
O21 #7 O1 #3 3.690 -0.072 0.048 -0.120 25.355 3.558 0.076
O31 #8 O21 #7 2.831 0.496 1.168 -0.672 39.966 3.558 0.076
N1 #9 O51 #2 2.916 0.865 1.665 -0.800 56.525 3.827 0.069
N1 #9 O1 #3 3.789 -0.069 0.078 -0.147 35.966 3.827 0.069
N1 #9 O31 #8 2.869 1.077 1.964 -0.888 57.435 3.827 0.069
C1 #10 O51 #2 2.858 0.920 1.739 -0.819 -16.308 3.771 0.068
C1 #10 O11 #4 3.208 0.127 0.539 -0.412 -13.914 3.795 0.069
C1 #10 O12 #5 3.947 -0.063 0.038 -0.101 -11.929 3.771 0.068
C1 #10 O13 #6 3.248 0.086 0.466 -0.380 -13.744 3.795 0.069
C1 #10 O31 #8 3.763 -0.068 0.070 -0.138 -12.436 3.771 0.068
C1 #10 N1 #9 4.266 -0.060 0.029 -0.089 -21.327 3.984 0.070
C2 #11 S1 #1 4.068 -0.131 0.098 -0.229 23.345 3.968 0.135
C2 #11 O51 #2 3.532 -0.053 0.155 -0.208 -17.649 3.771 0.068
C2 #11 N1 #9 3.815 -0.064 0.121 -0.185 -17.860 3.984 0.070
C3 #12 O51 #2 3.000 0.444 1.043 -0.599 -15.548 3.771 0.068
C3 #12 O1 #3 2.869 0.874 1.672 -0.799 -13.380 3.771 0.068
C4 #13 O21 #7 3.774 -0.068 0.067 -0.135 -11.959 3.771 0.068
C4 #13 C1 #10 2.913 1.260 2.213 -0.954 6.354 3.938 0.068
C5 #14 S1 #1 4.490 -0.093 0.027 -0.120 56.469 3.968 0.135
C5 #14 O13 #6 4.276 -0.048 0.015 -0.063 -27.941 3.795 0.069
C5 #14 O21 #7 4.198 -0.050 0.017 -0.067 -29.765 3.771 0.068
C5 #14 O31 #8 3.788 -0.068 0.064 -0.132 -24.712 3.771 0.068
C5 #14 C2 #11 2.891 1.384 2.384 -1.001 13.278 3.938 0.068
C11 #15 O51 #2 4.210 -0.050 0.016 -0.066 -5.576 3.771 0.068
C11 #15 O21 #7 2.949 0.585 1.254 -0.669 -5.941 3.771 0.068
C11 #15 C3 #12 3.861 -0.067 0.087 -0.154 1.876 3.938 0.068
C11 #15 C4 #13 4.308 -0.054 0.021 -0.075 2.164 3.938 0.068
C11 #15 C5 #14 3.711 -0.056 0.143 -0.200 3.901 3.938 0.068
H11 #16 O51 #2 2.490 -0.019 0.017 -0.036 -32.008 2.469 0.019
H11 #16 C3 #12 2.707 0.106 0.334 -0.228 9.106 3.276 0.033
H11 #16 C5 #14 2.667 0.143 0.395 -0.252 18.483 3.276 0.033
H12 #17 C3 #12 3.343 -0.032 0.025 -0.058 7.399 3.276 0.033
H12 #17 C5 #14 2.757 0.068 0.272 -0.203 17.889 3.276 0.033
H112 #18 O1 #3 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035
H112 #18 O11 #4 2.808 0.090 0.314 -0.225 0.000 3.368 0.034
H112 #18 O12 #5 2.660 0.209 0.509 -0.300 0.000 3.325 0.035
H112 #18 O13 #6 3.529 -0.032 0.019 -0.051 0.000 3.368 0.034
H112 #18 O21 #7 2.536 0.438 0.846 -0.408 0.000 3.325 0.035
H112 #18 C2 #11 2.656 0.537 0.937 -0.401 0.000 3.599 0.028
H111 #19 O1 #3 2.529 0.455 0.871 -0.416 0.000 3.325 0.035
H111 #19 O11 #4 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034
H111 #19 O12 #5 2.730 0.129 0.383 -0.254 0.000 3.325 0.035
H111 #19 O13 #6 2.831 0.073 0.286 -0.213 0.000 3.368 0.034
H111 #19 O21 #7 3.605 -0.029 0.012 -0.042 0.000 3.325 0.035
H111 #19 C2 #11 2.967 0.094 0.291 -0.197 0.000 3.599 0.028
H1 #20 S1 #1 2.722 0.888 1.604 -0.716 0.000 3.643 0.054
H1 #20 O51 #2 2.525 0.464 0.883 -0.419 0.000 3.325 0.035
H1 #20 O11 #4 2.726 0.167 0.439 -0.272 0.000 3.368 0.034
H1 #20 O13 #6 3.319 -0.034 0.041 -0.076 0.000 3.368 0.034
H1 #20 O21 #7 2.688 0.174 0.455 -0.281 0.000 3.325 0.035
H1 #20 C3 #12 2.750 0.339 0.660 -0.321 0.000 3.599 0.028
H1 #20 C4 #13 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028
H1 #20 C5 #14 2.658 0.533 0.933 -0.399 0.000 3.599 0.028
H1 #20 H112 #18 2.639 0.001 0.094 -0.093 0.000 2.970 0.022
H1 #20 H111 #19 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022
H4 #21 O51 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H4 #21 O1 #3 2.743 0.116 0.362 -0.246 0.000 3.325 0.035
H4 #21 O31 #8 2.628 0.256 0.581 -0.325 0.000 3.325 0.035
H4 #21 C1 #10 3.326 -0.018 0.075 -0.094 0.000 3.599 0.028
H4 #21 C2 #11 2.779 0.292 0.592 -0.300 0.000 3.599 0.028
H4 #21 H11 #16 2.925 -0.020 0.012 -0.031 0.000 2.792 0.021
H4 #21 H12 #17 2.369 0.035 0.158 -0.123 0.000 2.792 0.021
H2 #22 O1 #3 2.716 0.143 0.406 -0.263 0.000 3.325 0.035
H2 #22 O31 #8 2.627 0.257 0.583 -0.325 0.000 3.325 0.035
H2 #22 C4 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028
H2 #22 C5 #14 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028
H2 #22 C11 #15 2.745 0.348 0.673 -0.325 0.000 3.599 0.028
H2 #22 H112 #18 2.874 -0.021 0.033 -0.053 0.000 2.970 0.022
H2 #22 H111 #19 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022
H2 #22 H1 #20 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022
H2 #22 H4 #21 2.605 0.008 0.109 -0.101 0.000 2.970 0.022
H3 #23 O51 #2 2.779 0.086 0.313 -0.226 0.000 3.325 0.035
H3 #23 O1 #3 3.323 -0.035 0.036 -0.071 0.000 3.325 0.035
H3 #23 O21 #7 2.629 0.255 0.579 -0.324 0.000 3.325 0.035
H3 #23 N1 #9 2.691 0.570 0.981 -0.411 0.000 3.667 0.028
H3 #23 C1 #10 2.798 0.264 0.552 -0.287 0.000 3.599 0.028
H3 #23 C5 #14 2.850 0.198 0.453 -0.255 0.000 3.599 0.028
H3 #23 H11 #16 2.522 -0.007 0.075 -0.082 0.000 2.792 0.021
H3 #23 H1 #20 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H3 #23 H4 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H3 #23 H2 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022
H5 #24 N1 #9 2.845 0.270 0.557 -0.288 0.000 3.667 0.028
H5 #24 C1 #10 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028
H5 #24 C2 #11 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028
H5 #24 C3 #12 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028
H5 #24 H12 #17 2.636 -0.018 0.044 -0.061 0.000 2.792 0.021
H5 #24 H4 #21 2.457 0.067 0.215 -0.148 0.000 2.970 0.022
H21 #25 O31 #8 2.301 -0.014 0.046 -0.060 -38.416 2.469 0.019
H21 #25 C1 #10 3.248 -0.033 0.037 -0.070 8.457 3.276 0.033
H21 #25 C3 #12 2.411 0.654 1.134 -0.480 11.333 3.276 0.033
H21 #25 H2 #22 2.341 0.048 0.181 -0.133 0.000 2.792 0.021
H21 #25 H3 #23 2.651 -0.019 0.041 -0.059 0.000 2.792 0.021
H31 #26 N1 #9 2.313 0.010 0.093 -0.083 -55.658 2.657 0.017
H31 #26 C2 #11 3.221 -0.033 0.041 -0.074 8.528 3.276 0.033
H31 #26 C4 #13 2.413 0.647 1.125 -0.478 10.919 3.276 0.033
H31 #26 H4 #21 2.635 -0.018 0.044 -0.062 0.000 2.792 0.021
H31 #26 H3 #23 2.351 0.043 0.172 -0.129 0.000 2.792 0.021
H51 #27 O1 #3 2.521 -0.018 0.014 -0.033 -21.698 2.469 0.019
H51 #27 C1 #10 3.232 -0.033 0.039 -0.072 11.332 3.276 0.033
H51 #27 C4 #13 3.250 -0.033 0.037 -0.070 8.150 3.276 0.033
H51 #27 H1 #20 2.873 -0.020 0.015 -0.035 0.000 2.792 0.021
H51 #27 H5 #24 2.177 0.190 0.403 -0.212 0.000 2.792 0.021
H120 #28 O11 #4 2.345 -0.015 0.041 -0.056 -33.802 2.494 0.019
H120 #28 C11 #15 3.223 -0.033 0.041 -0.074 4.002 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2ALPHA-BROMO-1BETA,7BETA-EPOXY-TRACHELANTHAMIDINE 981051411
New Structure Name/Conformational Index: DULTIN
RING 1 HAS 3 SUBRINGS
SUBRING 2 IS A 4-MEMBERED RING
PI PAIR ON SP2-N 5
SUBRING 1 has 2 PI electrons
PI PAIR ON SP2-N 5
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
BR1 #1 BR C1 #2 CR4R C2 #3 CR C3 #4 CR
N1 #5 NR C5 #6 CR C6 #7 CR C7 #8 CR4R
C8 #9 CR4R C9 #10 CR O1 #11 OR O2 #12 OR
H2 #13 HC H3 #14 HC H31 #15 HC H5 #16 HC
H51 #17 HC H6 #18 HC H61 #19 HC H7 #20 HC
H8 #21 HC H9 #22 HC H91 #23 HC H21 #24 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
BR1 #1 13 C1 #2 20 C2 #3 1 C3 #4 1
N1 #5 8 C5 #6 1 C6 #7 1 C7 #8 20
C8 #9 20 C9 #10 1 O1 #11 6 O2 #12 6
H2 #13 5 H3 #14 5 H31 #15 5 H5 #16 5
H51 #17 5 H6 #18 5 H61 #19 5 H7 #20 5
H8 #21 5 H9 #22 5 H91 #23 5 H21 #24 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000
N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000
C8 #9 0.000 C9 #10 0.000 O1 #11 0.000 O2 #12 0.000
H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000
H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
BR1 #1 -0.230 C1 #2 0.258 C2 #3 0.230 C3 #4 0.270
N1 #5 -0.750 C5 #6 0.270 C6 #7 0.000 C7 #8 0.258
C8 #9 0.210 C9 #10 0.280 O1 #11 -0.516 O2 #12 -0.680
H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000
H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000
H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 79.77419
Bond Stretching 2.43167
Angle Bending 7.73219
Out-of-Plane Bending 0.00000
Stretch-Bend 0.22040
Bond Torsion
Rotatable Bonds 0.62103
Ring Bonds 10.04272
Total Torsion 10.66375
Nonbonded
vdW Repulsion 39.81304
vdW Attraction -26.15738
Net vdW 13.65566
Electrostatic 45.07052
RMS gradient = 2.51E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
BR1 #1 C2 #3 13 1 0 1.958 1.949 0.009 0.014 2.529
C1 #2 C2 #3 20 1 0 1.520 1.504 0.016 0.080 4.650
C1 #2 C8 #9 20 20 0 1.530 1.526 0.004 0.003 3.663
C1 #2 C9 #10 20 1 0 1.524 1.504 0.020 0.128 4.650
C1 #2 O1 #11 20 6 0 1.477 1.433 0.044 0.705 5.623
C2 #3 C3 #4 1 1 0 1.524 1.508 0.016 0.072 4.258
C2 #3 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #4 N1 #5 1 8 0 1.482 1.451 0.031 0.321 5.084
C3 #4 H3 #14 1 5 0 1.098 1.093 0.005 0.007 4.766
C3 #4 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
N1 #5 C5 #6 8 1 0 1.469 1.451 0.018 0.117 5.084
N1 #5 C8 #9 8 20 0 1.490 1.456 0.034 0.404 5.107
C5 #6 C6 #7 1 1 0 1.525 1.508 0.017 0.087 4.258
C5 #6 H5 #16 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #6 H51 #17 1 5 0 1.097 1.093 0.004 0.007 4.766
C6 #7 C7 #8 1 20 0 1.515 1.504 0.011 0.040 4.650
C6 #7 H6 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C6 #7 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766
C7 #8 C8 #9 20 20 0 1.530 1.526 0.004 0.004 3.663
C7 #8 O1 #11 20 6 0 1.464 1.433 0.031 0.359 5.623
C7 #8 H7 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C8 #9 H8 #21 20 5 0 1.092 1.093 -0.001 0.001 4.852
C9 #10 O2 #12 1 6 0 1.431 1.418 0.013 0.059 5.047
C9 #10 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C9 #10 H91 #23 1 5 0 1.094 1.093 0.001 0.000 4.766
O2 #12 H21 #24 6 21 0 0.977 0.972 0.005 0.015 7.794
TOTAL BOND STRAIN ENERGY = 2.4317
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #2 C8 1 20 20 0 104.594 113.313 -8.719 0.887 0.502
C2 C1 #2 C9 1 20 1 0 117.306 113.131 4.175 0.350 0.943
C2 C1 #2 O1 1 20 6 0 111.673 110.677 0.996 0.027 1.231
C8 C1 #2 C9 20 20 1 0 119.796 113.313 6.483 0.442 0.502
C8 C1 #2 O1 20 20 6 4 90.774 93.413 -2.639 0.223 1.433
C9 C1 #2 O1 1 20 6 0 109.656 110.677 -1.021 0.028 1.231
BR1 C2 #3 C1 13 1 20 0 112.421 106.534 5.887 0.790 1.084
BR1 C2 #3 C3 13 1 1 0 109.436 106.820 2.616 0.159 1.078
BR1 C2 #3 H2 13 1 5 0 106.073 106.049 0.024 0.000 0.613
C1 C2 #3 C3 20 1 1 0 103.560 108.659 -5.099 0.603 1.021
C1 C2 #3 H2 20 1 5 0 112.924 111.000 1.924 0.057 0.706
C3 C2 #3 H2 1 1 5 0 112.527 110.549 1.978 0.054 0.636
C2 C3 #4 N1 1 1 8 0 106.211 108.290 -2.079 0.075 0.777
C2 C3 #4 H3 1 1 5 0 108.412 110.549 -2.137 0.065 0.636
C2 C3 #4 H31 1 1 5 0 113.492 110.549 2.943 0.118 0.636
N1 C3 #4 H3 8 1 5 0 111.746 110.297 1.449 0.030 0.653
N1 C3 #4 H31 8 1 5 0 110.278 110.297 -0.019 0.000 0.653
H3 C3 #4 H31 5 1 5 0 106.774 108.836 -2.062 0.049 0.516
C3 N1 #5 C5 1 8 1 0 111.795 107.018 4.777 0.527 1.090
C3 N1 #5 C8 1 8 20 0 106.838 105.873 0.965 0.025 1.221
C5 N1 #5 C8 1 8 20 0 103.807 105.873 -2.066 0.116 1.221
N1 C5 #6 C6 8 1 1 0 106.591 108.290 -1.699 0.050 0.777
N1 C5 #6 H5 8 1 5 0 113.173 110.297 2.876 0.116 0.653
N1 C5 #6 H51 8 1 5 0 108.237 110.297 -2.060 0.062 0.653
C6 C5 #6 H5 1 1 5 0 112.519 110.549 1.970 0.053 0.636
C6 C5 #6 H51 1 1 5 0 109.399 110.549 -1.150 0.019 0.636
H5 C5 #6 H51 5 1 5 0 106.828 108.836 -2.008 0.046 0.516
C5 C6 #7 C7 1 1 20 0 104.007 108.659 -4.652 0.500 1.021
C5 C6 #7 H6 1 1 5 0 111.435 110.549 0.886 0.011 0.636
C5 C6 #7 H61 1 1 5 0 110.555 110.549 0.006 0.000 0.636
C7 C6 #7 H6 20 1 5 0 111.423 111.000 0.423 0.003 0.706
C7 C6 #7 H61 20 1 5 0 111.473 111.000 0.473 0.003 0.706
H6 C6 #7 H61 5 1 5 0 107.968 108.836 -0.868 0.009 0.516
C6 C7 #8 C8 1 20 20 0 106.631 113.313 -6.682 0.514 0.502
C6 C7 #8 O1 1 20 6 0 112.285 110.677 1.608 0.069 1.231
C6 C7 #8 H7 1 20 5 0 116.502 114.057 2.445 0.054 0.417
C8 C7 #8 O1 20 20 6 4 91.244 93.413 -2.169 0.150 1.433
C8 C7 #8 H7 20 20 5 0 116.308 113.940 2.368 0.068 0.564
O1 C7 #8 H7 6 20 5 0 111.158 111.352 -0.194 0.001 0.818
C1 C8 #9 N1 20 20 8 0 107.830 105.606 2.224 0.127 1.185
C1 C8 #9 C7 20 20 20 4 86.070 90.294 -4.224 0.463 1.149
C1 C8 #9 H8 20 20 5 0 118.892 113.940 4.952 0.293 0.564
N1 C8 #9 C7 8 20 20 0 105.840 105.606 0.234 0.001 1.185
N1 C8 #9 H8 8 20 5 0 116.589 114.011 2.578 0.104 0.728
C7 C8 #9 H8 20 20 5 0 117.177 113.940 3.237 0.127 0.564
C1 C9 #10 O2 20 1 6 0 110.357 108.202 2.155 0.130 1.293
C1 C9 #10 H9 20 1 5 0 111.074 111.000 0.074 0.000 0.706
C1 C9 #10 H91 20 1 5 0 111.973 111.000 0.973 0.015 0.706
O2 C9 #10 H9 6 1 5 0 107.370 108.577 -1.207 0.025 0.781
O2 C9 #10 H91 6 1 5 0 107.322 108.577 -1.255 0.027 0.781
H9 C9 #10 H91 5 1 5 0 108.562 108.836 -0.274 0.001 0.516
C1 O1 #11 C7 20 6 20 4 90.498 89.100 1.398 0.057 1.339
C9 O2 #12 H21 1 6 21 0 105.585 106.503 -0.918 0.015 0.793
TOTAL ANGLE STRAIN ENERGY = 7.7322
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #2 C8 1 20 20 0 104.594 -8.719 0.016 -0.061 0.179
C8 C1 #2 C2 20 20 1 0 104.594 -8.719 0.004 0.000 0.004
C2 C1 #2 C9 1 20 1 0 117.306 4.175 0.016 0.049 0.300
C9 C1 #2 C2 1 20 1 0 117.306 4.175 0.020 0.063 0.300
C2 C1 #2 O1 1 20 6 0 111.673 0.996 0.016 0.012 0.300
O1 C1 #2 C2 6 20 1 0 111.673 0.996 0.044 0.033 0.300
C8 C1 #2 C9 20 20 1 0 119.796 6.483 0.004 0.000 0.004
C9 C1 #2 C8 1 20 20 0 119.796 6.483 0.020 0.058 0.179
C8 C1 #2 O1 20 20 6 4 90.774 -2.639 0.004 -0.010 0.396
O1 C1 #2 C8 6 20 20 4 90.774 -2.639 0.044 -0.238 0.823
C9 C1 #2 O1 1 20 6 0 109.656 -1.021 0.020 -0.015 0.300
O1 C1 #2 C9 6 20 1 0 109.656 -1.021 0.044 -0.034 0.300
BR1 C2 #3 C1 13 1 20 0 112.421 5.887 0.009 0.066 0.500
C1 C2 #3 BR1 20 1 13 0 112.421 5.887 0.016 0.069 0.300
BR1 C2 #3 C3 13 1 1 0 109.436 2.616 0.009 0.029 0.500
C3 C2 #3 BR1 1 1 13 0 109.436 2.616 0.016 0.031 0.300
BR1 C2 #3 H2 13 1 5 0 106.073 0.024 0.009 0.000 0.350
H2 C2 #3 BR1 5 1 13 0 106.073 0.024 0.001 0.000 0.050
C1 C2 #3 C3 20 1 1 0 103.560 -5.099 0.016 -0.060 0.300
C3 C2 #3 C1 1 1 20 0 103.560 -5.099 0.016 -0.060 0.300
C1 C2 #3 H2 20 1 5 0 112.924 1.924 0.016 0.025 0.327
H2 C2 #3 C1 5 1 20 0 112.924 1.924 0.001 0.000 0.069
C3 C2 #3 H2 1 1 5 0 112.527 1.978 0.016 0.018 0.227
H2 C2 #3 C3 5 1 1 0 112.527 1.978 0.001 0.000 0.070
C2 C3 #4 N1 1 1 8 0 106.211 -2.079 0.016 -0.011 0.136
N1 C3 #4 C2 8 1 1 0 106.211 -2.079 0.031 -0.045 0.282
C2 C3 #4 H3 1 1 5 0 108.412 -2.137 0.016 -0.019 0.227
H3 C3 #4 C2 5 1 1 0 108.412 -2.137 0.005 -0.002 0.070
C2 C3 #4 H31 1 1 5 0 113.492 2.943 0.016 0.026 0.227
H31 C3 #4 C2 5 1 1 0 113.492 2.943 0.002 0.001 0.070
N1 C3 #4 H3 8 1 5 0 111.746 1.449 0.031 0.040 0.358
H3 C3 #4 N1 5 1 8 0 111.746 1.449 0.005 0.000 0.027
N1 C3 #4 H31 8 1 5 0 110.278 -0.019 0.031 -0.001 0.358
H31 C3 #4 N1 5 1 8 0 110.278 -0.019 0.002 0.000 0.027
H3 C3 #4 H31 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115
H31 C3 #4 H3 5 1 5 0 106.774 -2.062 0.002 -0.001 0.115
C3 N1 #5 C5 1 8 1 0 111.795 4.777 0.031 0.114 0.312
C5 N1 #5 C3 1 8 1 0 111.795 4.777 0.018 0.068 0.312
C3 N1 #5 C8 1 8 20 0 106.838 0.965 0.031 0.022 0.300
C8 N1 #5 C3 20 8 1 0 106.838 0.965 0.034 0.025 0.300
C5 N1 #5 C8 1 8 20 0 103.807 -2.066 0.018 -0.028 0.300
C8 N1 #5 C5 20 8 1 0 103.807 -2.066 0.034 -0.053 0.300
N1 C5 #6 C6 8 1 1 0 106.591 -1.699 0.018 -0.022 0.282
C6 C5 #6 N1 1 1 8 0 106.591 -1.699 0.017 -0.010 0.136
N1 C5 #6 H5 8 1 5 0 113.173 2.876 0.018 0.047 0.358
H5 C5 #6 N1 5 1 8 0 113.173 2.876 0.002 0.000 0.027
N1 C5 #6 H51 8 1 5 0 108.237 -2.060 0.018 -0.034 0.358
H51 C5 #6 N1 5 1 8 0 108.237 -2.060 0.004 -0.001 0.027
C6 C5 #6 H5 1 1 5 0 112.519 1.970 0.017 0.019 0.227
H5 C5 #6 C6 5 1 1 0 112.519 1.970 0.002 0.001 0.070
C6 C5 #6 H51 1 1 5 0 109.399 -1.150 0.017 -0.011 0.227
H51 C5 #6 C6 5 1 1 0 109.399 -1.150 0.004 -0.001 0.070
H5 C5 #6 H51 5 1 5 0 106.828 -2.008 0.002 -0.001 0.115
H51 C5 #6 H5 5 1 5 0 106.828 -2.008 0.004 -0.003 0.115
C5 C6 #7 C7 1 1 20 0 104.007 -4.652 0.017 -0.060 0.300
C7 C6 #7 C5 20 1 1 0 104.007 -4.652 0.011 -0.039 0.300
C5 C6 #7 H6 1 1 5 0 111.435 0.886 0.017 0.009 0.227
H6 C6 #7 C5 5 1 1 0 111.435 0.886 0.003 0.000 0.070
C5 C6 #7 H61 1 1 5 0 110.555 0.006 0.017 0.000 0.227
H61 C6 #7 C5 5 1 1 0 110.555 0.006 0.002 0.000 0.070
C7 C6 #7 H6 20 1 5 0 111.423 0.423 0.011 0.004 0.327
H6 C6 #7 C7 5 1 20 0 111.423 0.423 0.003 0.000 0.069
C7 C6 #7 H61 20 1 5 0 111.473 0.473 0.011 0.004 0.327
H61 C6 #7 C7 5 1 20 0 111.473 0.473 0.002 0.000 0.069
H6 C6 #7 H61 5 1 5 0 107.968 -0.868 0.003 -0.001 0.115
H61 C6 #7 H6 5 1 5 0 107.968 -0.868 0.002 0.000 0.115
C6 C7 #8 C8 1 20 20 0 106.631 -6.682 0.011 -0.033 0.179
C8 C7 #8 C6 20 20 1 0 106.631 -6.682 0.004 0.000 0.004
C6 C7 #8 O1 1 20 6 0 112.285 1.608 0.011 0.013 0.300
O1 C7 #8 C6 6 20 1 0 112.285 1.608 0.031 0.037 0.300
C6 C7 #8 H7 1 20 5 0 116.502 2.445 0.011 0.020 0.290
H7 C7 #8 C6 5 20 1 0 116.502 2.445 0.001 0.001 0.098
C8 C7 #8 O1 20 20 6 4 91.244 -2.169 0.004 -0.009 0.396
O1 C7 #8 C8 6 20 20 4 91.244 -2.169 0.031 -0.138 0.823
C8 C7 #8 H7 20 20 5 0 116.308 2.368 0.004 0.002 0.079
H7 C7 #8 C8 5 20 20 0 116.308 2.368 0.001 0.001 0.101
O1 C7 #8 H7 6 20 5 0 111.158 -0.194 0.031 -0.005 0.312
H7 C7 #8 O1 5 20 6 0 111.158 -0.194 0.001 0.000 0.051
C1 C8 #9 N1 20 20 8 0 107.830 2.224 0.004 0.006 0.300
N1 C8 #9 C1 8 20 20 0 107.830 2.224 0.034 0.057 0.300
C1 C8 #9 C7 20 20 20 4 86.070 -4.224 0.004 -0.011 0.283
C7 C8 #9 C1 20 20 20 4 86.070 -4.224 0.004 -0.012 0.283
C1 C8 #9 H8 20 20 5 0 118.892 4.952 0.004 0.004 0.079
H8 C8 #9 C1 5 20 20 0 118.892 4.952 -0.001 -0.002 0.101
N1 C8 #9 C7 8 20 20 0 105.840 0.234 0.034 0.006 0.300
C7 C8 #9 N1 20 20 8 0 105.840 0.234 0.004 0.001 0.300
N1 C8 #9 H8 8 20 5 0 116.589 2.578 0.034 0.050 0.226
H8 C8 #9 N1 5 20 8 0 116.589 2.578 -0.001 -0.001 0.072
C7 C8 #9 H8 20 20 5 0 117.177 3.237 0.004 0.003 0.079
H8 C8 #9 C7 5 20 20 0 117.177 3.237 -0.001 -0.001 0.101
C1 C9 #10 O2 20 1 6 0 110.357 2.155 0.020 0.032 0.300
O2 C9 #10 C1 6 1 20 0 110.357 2.155 0.013 0.021 0.300
C1 C9 #10 H9 20 1 5 0 111.074 0.074 0.020 0.001 0.327
H9 C9 #10 C1 5 1 20 0 111.074 0.074 0.002 0.000 0.069
C1 C9 #10 H91 20 1 5 0 111.973 0.973 0.020 0.016 0.327
H91 C9 #10 C1 5 1 20 0 111.973 0.973 0.001 0.000 0.069
O2 C9 #10 H9 6 1 5 0 107.370 -1.207 0.013 -0.017 0.436
H9 C9 #10 O2 5 1 6 0 107.370 -1.207 0.002 0.000 0.013
O2 C9 #10 H91 6 1 5 0 107.322 -1.255 0.013 -0.018 0.436
H91 C9 #10 O2 5 1 6 0 107.322 -1.255 0.001 0.000 0.013
H9 C9 #10 H91 5 1 5 0 108.562 -0.274 0.002 0.000 0.115
H91 C9 #10 H9 5 1 5 0 108.562 -0.274 0.001 0.000 0.115
C1 O1 #11 C7 20 6 20 4 90.498 1.398 0.044 0.113 0.739
C7 O1 #11 C1 20 6 20 4 90.498 1.398 0.031 0.080 0.739
C9 O2 #12 H21 1 6 21 0 105.585 -0.918 0.013 -0.008 0.256
H21 O2 #12 C9 21 6 1 0 105.585 -0.918 0.005 -0.002 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2204
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N1 C5 C8 #9 1 8 1 20 -61.827 0.000 0.000
C3 N1 C8 C5 #6 1 8 20 1 58.779 0.000 0.000
C5 N1 C8 C3 #4 1 8 20 1 -57.444 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
BR1 C2 #3 C1 #2 C8 13 1 20 20 0 88.296 0.159 0.000 0.000 0.350
BR1 C2 #3 C1 #2 C9 13 1 20 1 0 -47.125 0.038 0.000 0.000 0.350
BR1 C2 #3 C1 #2 O1 13 1 20 6 0 -174.898 0.006 0.000 0.000 0.350
BR1 C2 #3 C3 #4 N1 13 1 1 8 0 -86.695 0.124 0.000 0.000 0.300
BR1 C2 #3 C3 #4 H3 13 1 1 5 0 153.078 0.126 0.000 0.000 0.300
BR1 C2 #3 C3 #4 H31 13 1 1 5 0 34.632 0.114 0.000 0.000 0.300
C1 C2 #3 C3 #4 N1 20 1 1 8 5 33.383 0.559 0.200 -0.800 1.500
C1 C2 #3 C3 #4 H3 20 1 1 5 0 -86.845 0.125 0.000 0.000 0.300
C1 C2 #3 C3 #4 H31 20 1 1 5 0 154.709 0.113 0.000 0.000 0.300
C1 C8 #9 N1 #5 C3 20 20 8 1 5 4.621 0.293 0.000 0.000 0.297
C1 C8 #9 N1 #5 C5 20 20 8 1 0 122.904 0.348 0.000 0.000 0.350
C1 C8 #9 C7 #8 C6 20 20 20 1 0 -122.578 0.079 -0.063 -0.064 0.140
C1 C8 #9 C7 #8 O1 20 20 20 6 4 -8.853 0.000 0.000 0.000 0.000
C1 C8 #9 C7 #8 H7 20 20 20 5 0 105.570 0.244 -0.057 0.000 0.307
C1 C9 #10 O2 #12 H21 20 1 6 21 0 52.382 0.008 0.000 0.000 0.200
C1 O1 #11 C7 #8 C6 20 6 20 1 0 117.711 0.399 0.000 0.000 0.400
C1 O1 #11 C7 #8 C8 20 6 20 20 4 9.152 0.000 0.000 0.000 0.000
C1 O1 #11 C7 #8 H7 20 6 20 5 0 -109.778 -0.073 0.000 0.000 -0.079
C2 C1 #2 C8 #9 N1 1 20 20 8 5 16.044 0.197 0.000 0.000 0.236
C2 C1 #2 C8 #9 C7 1 20 20 20 0 121.429 0.078 -0.063 -0.064 0.140
C2 C1 #2 C8 #9 H8 1 20 20 5 0 -119.559 0.425 0.067 0.081 0.347
C2 C1 #2 C9 #10 O2 1 20 1 6 0 -167.111 0.038 0.000 0.000 0.350
C2 C1 #2 C9 #10 H9 1 20 1 5 0 -48.149 0.033 0.000 0.000 0.350
C2 C1 #2 C9 #10 H91 1 20 1 5 0 73.407 0.041 0.000 0.000 0.350
C2 C1 #2 O1 #11 C7 1 20 6 20 0 -115.208 0.394 0.000 0.000 0.400
C2 C3 #4 N1 #5 C5 1 1 8 1 0 -136.566 0.535 -0.439 0.786 0.272
C2 C3 #4 N1 #5 C8 1 1 8 20 5 -23.640 0.197 0.000 0.000 0.297
C3 C2 #3 C1 #2 C8 1 1 20 20 5 -29.725 0.178 0.000 0.000 0.350
C3 C2 #3 C1 #2 C9 1 1 20 1 0 -165.147 0.050 0.000 0.000 0.350
C3 C2 #3 C1 #2 O1 1 1 20 6 0 67.081 0.012 0.000 0.000 0.350
C3 N1 #5 C5 #6 C6 1 8 1 1 0 77.753 0.539 -0.439 0.786 0.272
C3 N1 #5 C5 #6 H5 1 8 1 5 0 -46.457 0.197 0.393 -0.385 0.562
C3 N1 #5 C5 #6 H51 1 8 1 5 0 -164.661 0.066 0.393 -0.385 0.562
C3 N1 #5 C8 #9 C7 1 8 20 20 0 -86.320 0.141 0.000 0.000 0.350
C3 N1 #5 C8 #9 H8 1 8 20 5 0 141.386 0.251 0.000 0.000 0.350
N1 C3 #4 C2 #3 H2 8 1 1 5 0 155.647 -0.124 -0.744 -1.235 0.337
N1 C5 #6 C6 #7 C7 8 1 1 20 5 27.293 0.877 0.200 -0.800 1.500
N1 C5 #6 C6 #7 H6 8 1 1 5 0 -92.863 -1.392 -0.744 -1.235 0.337
N1 C5 #6 C6 #7 H61 8 1 1 5 0 147.060 -0.231 -0.744 -1.235 0.337
N1 C8 #9 C1 #2 C9 8 20 20 1 0 150.098 0.099 0.000 0.000 0.200
N1 C8 #9 C1 #2 O1 8 20 20 6 0 -96.611 0.134 0.000 0.000 0.200
N1 C8 #9 C7 #8 C6 8 20 20 1 5 -15.148 0.201 0.000 0.000 0.236
N1 C8 #9 C7 #8 O1 8 20 20 6 0 98.577 0.143 0.000 0.000 0.200
N1 C8 #9 C7 #8 H7 8 20 20 5 0 -147.000 0.298 0.000 0.127 0.450
C5 N1 #5 C3 #4 H3 1 8 1 5 0 -18.526 0.784 0.393 -0.385 0.562
C5 N1 #5 C3 #4 H31 1 8 1 5 0 100.069 0.211 0.393 -0.385 0.562
C5 N1 #5 C8 #9 C7 1 8 20 20 5 31.962 0.133 0.000 0.000 0.297
C5 N1 #5 C8 #9 H8 1 8 20 5 0 -100.331 0.265 0.000 0.000 0.350
C5 C6 #7 C7 #8 C8 1 1 20 20 5 -6.982 0.338 0.000 0.000 0.350
C5 C6 #7 C7 #8 O1 1 1 20 6 0 -105.430 0.301 0.000 0.000 0.350
C5 C6 #7 C7 #8 H7 1 1 20 5 0 124.762 0.345 0.000 0.000 0.350
C6 C5 #6 N1 #5 C8 1 1 8 20 5 -37.051 0.095 0.000 0.000 0.297
C6 C7 #8 C8 #9 H8 1 20 20 5 0 116.816 0.427 0.067 0.081 0.347
C7 C6 #7 C5 #6 H5 20 1 1 5 0 151.905 0.135 0.000 0.000 0.300
C7 C6 #7 C5 #6 H51 20 1 1 5 0 -89.523 0.146 0.000 0.000 0.300
C7 C8 #9 C1 #2 C9 20 20 20 1 0 -104.517 0.035 -0.063 -0.064 0.140
C7 C8 #9 C1 #2 O1 20 20 20 6 4 8.774 0.000 0.000 0.000 0.000
C7 O1 #11 C1 #2 C8 20 6 20 20 4 -9.154 0.000 0.000 0.000 0.000
C7 O1 #11 C1 #2 C9 20 6 20 1 0 113.023 0.387 0.000 0.000 0.400
C8 C1 #2 C2 #3 H2 20 20 1 5 0 -151.724 0.164 0.000 0.000 0.361
C8 C1 #2 C9 #10 O2 20 20 1 6 0 64.398 0.005 0.000 0.000 0.350
C8 C1 #2 C9 #10 H9 20 20 1 5 0 -176.640 0.003 0.000 0.000 0.361
C8 C1 #2 C9 #10 H91 20 20 1 5 0 -55.084 0.006 0.000 0.000 0.361
C8 N1 #5 C3 #4 H3 20 8 1 5 0 94.400 0.009 0.000 -0.300 0.500
C8 N1 #5 C3 #4 H31 20 8 1 5 0 -147.005 0.200 0.000 -0.300 0.500
C8 N1 #5 C5 #6 H5 20 8 1 5 0 -161.261 0.080 0.000 -0.300 0.500
C8 N1 #5 C5 #6 H51 20 8 1 5 0 80.536 -0.161 0.000 -0.300 0.500
C8 C7 #8 C6 #7 H6 20 20 1 5 0 113.181 0.350 0.000 0.000 0.361
C8 C7 #8 C6 #7 H61 20 20 1 5 0 -126.125 0.352 0.000 0.000 0.361
C9 C1 #2 C2 #3 H2 1 20 1 5 0 72.854 0.038 0.000 0.000 0.350
C9 C1 #2 C8 #9 H8 1 20 20 5 0 14.495 0.370 0.067 0.081 0.347
O1 C1 #2 C2 #3 H2 6 20 1 5 0 -54.919 0.006 0.000 0.000 0.350
O1 C1 #2 C8 #9 H8 6 20 20 5 0 127.786 -0.077 0.000 0.000 -0.080
O1 C1 #2 C9 #10 O2 6 20 1 6 0 -38.373 0.101 0.000 0.000 0.350
O1 C1 #2 C9 #10 H9 6 20 1 5 0 80.588 0.092 0.000 0.000 0.350
O1 C1 #2 C9 #10 H91 6 20 1 5 0 -157.856 0.105 0.000 0.000 0.350
O1 C7 #8 C6 #7 H6 6 20 1 5 0 14.734 0.300 0.000 0.000 0.350
O1 C7 #8 C6 #7 H61 6 20 1 5 0 135.427 0.296 0.000 0.000 0.350
O1 C7 #8 C8 #9 H8 6 20 20 5 0 -129.459 -0.075 0.000 0.000 -0.080
H2 C2 #3 C3 #4 H3 5 1 1 5 0 35.419 -0.095 0.284 -1.386 0.314
H2 C2 #3 C3 #4 H31 5 1 1 5 0 -83.027 -1.105 0.284 -1.386 0.314
H5 C5 #6 C6 #7 H6 5 1 1 5 0 31.749 0.022 0.284 -1.386 0.314
H5 C5 #6 C6 #7 H61 5 1 1 5 0 -88.327 -1.095 0.284 -1.386 0.314
H51 C5 #6 C6 #7 H6 5 1 1 5 0 150.321 -0.167 0.284 -1.386 0.314
H51 C5 #6 C6 #7 H61 5 1 1 5 0 30.244 0.068 0.284 -1.386 0.314
H6 C6 #7 C7 #8 H7 5 1 20 5 0 -115.075 0.338 0.000 0.000 0.344
H61 C6 #7 C7 #8 H7 5 1 20 5 0 5.619 0.337 0.000 0.000 0.344
H7 C7 #8 C8 #9 H8 5 20 20 5 0 -15.036 0.362 0.000 0.000 0.424
H9 C9 #10 O2 #12 H21 5 1 6 21 0 -68.810 0.184 0.596 -0.276 0.346
H91 C9 #10 O2 #12 H21 5 1 6 21 0 174.643 0.006 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 10.6637
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
59.347 13.656 39.813 -26.157 45.071 0.621
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N1 #5 BR1 #1 3.440 0.607 1.789 -1.182 12.304 4.193 0.163
C5 #6 BR1 #1 4.880 -0.090 0.019 -0.109 -4.183 4.157 0.156
C5 #6 C1 #2 3.427 0.041 0.376 -0.335 4.987 3.938 0.068
C5 #6 C2 #3 3.594 -0.033 0.213 -0.246 4.245 3.938 0.068
C6 #7 C1 #2 3.206 0.293 0.809 -0.516 0.000 3.938 0.068
C6 #7 C2 #3 3.777 -0.063 0.115 -0.178 0.000 3.938 0.068
C6 #7 C3 #4 3.033 0.731 1.466 -0.736 0.000 3.938 0.068
C7 #8 BR1 #1 4.741 -0.103 0.028 -0.131 -4.111 4.157 0.156
C7 #8 C2 #3 3.178 0.344 0.889 -0.545 4.576 3.938 0.068
C7 #8 C3 #4 3.061 0.638 1.332 -0.694 5.574 3.938 0.068
C8 #9 BR1 #1 3.513 0.288 1.219 -0.931 -3.370 4.157 0.156
C9 #10 BR1 #1 3.251 1.340 2.874 -1.534 -4.859 4.157 0.156
C9 #10 C3 #4 3.813 -0.065 0.102 -0.167 4.874 3.938 0.068
C9 #10 N1 #5 3.813 -0.064 0.122 -0.186 -13.531 3.984 0.070
C9 #10 C6 #7 4.512 -0.044 0.011 -0.055 0.000 3.938 0.068
C9 #10 C7 #8 3.139 0.429 1.019 -0.591 5.640 3.938 0.068
O1 #11 BR1 #1 4.244 -0.131 0.074 -0.204 6.881 4.031 0.143
O1 #11 C3 #4 2.892 0.781 1.541 -0.759 -11.791 3.771 0.068
O1 #11 N1 #5 2.949 0.737 1.481 -0.744 32.106 3.827 0.069
O1 #11 C5 #6 3.323 0.016 0.326 -0.310 -10.284 3.771 0.068
O2 #12 BR1 #1 4.649 -0.090 0.022 -0.112 11.051 4.031 0.143
O2 #12 C2 #3 3.814 -0.067 0.059 -0.126 -10.081 3.771 0.068
O2 #12 C7 #8 3.109 0.228 0.704 -0.476 -18.437 3.771 0.068
O2 #12 C8 #9 3.124 0.204 0.666 -0.461 -11.183 3.771 0.068
O2 #12 O1 #11 2.674 1.157 2.126 -0.970 32.068 3.558 0.076
H2 #13 N1 #5 3.349 -0.014 0.086 -0.100 0.000 3.667 0.028
H2 #13 C7 #8 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028
H2 #13 C8 #9 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028
H2 #13 C9 #10 3.007 0.070 0.250 -0.181 0.000 3.599 0.028
H2 #13 O1 #11 2.741 0.118 0.366 -0.247 0.000 3.325 0.035
H3 #14 BR1 #1 3.779 -0.053 0.082 -0.135 0.000 3.900 0.055
H3 #14 C1 #2 2.838 0.212 0.474 -0.262 0.000 3.599 0.028
H3 #14 C5 #6 2.487 1.138 1.748 -0.610 0.000 3.599 0.028
H3 #14 C6 #7 2.718 0.399 0.746 -0.346 0.000 3.599 0.028
H3 #14 C7 #8 3.076 0.037 0.193 -0.156 0.000 3.599 0.028
H3 #14 C8 #9 2.946 0.109 0.315 -0.206 0.000 3.599 0.028
H3 #14 O1 #11 2.779 0.086 0.313 -0.226 0.000 3.325 0.035
H3 #14 H2 #13 2.373 0.131 0.316 -0.185 0.000 2.970 0.022
H31 #15 BR1 #1 2.861 1.129 1.942 -0.813 0.000 3.900 0.055
H31 #15 C1 #2 3.353 -0.021 0.068 -0.089 0.000 3.599 0.028
H31 #15 C5 #6 3.033 0.056 0.227 -0.171 0.000 3.599 0.028
H31 #15 C8 #9 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H31 #15 H2 #13 2.728 -0.013 0.062 -0.075 0.000 2.970 0.022
H5 #16 C3 #4 2.646 0.563 0.974 -0.411 0.000 3.599 0.028
H5 #16 C7 #8 3.339 -0.020 0.072 -0.091 0.000 3.599 0.028
H5 #16 C8 #9 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028
H5 #16 H3 #14 2.455 0.068 0.217 -0.149 0.000 2.970 0.022
H5 #16 H31 #15 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H51 #17 C3 #4 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028
H51 #17 C7 #8 2.881 0.165 0.404 -0.238 0.000 3.599 0.028
H51 #17 C8 #9 2.718 0.399 0.745 -0.346 0.000 3.599 0.028
H6 #18 C1 #2 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028
H6 #18 C2 #3 3.805 -0.025 0.014 -0.039 0.000 3.599 0.028
H6 #18 C3 #4 3.054 0.046 0.209 -0.163 0.000 3.599 0.028
H6 #18 N1 #5 2.944 0.155 0.386 -0.231 0.000 3.667 0.028
H6 #18 C8 #9 3.147 0.013 0.147 -0.135 0.000 3.599 0.028
H6 #18 O1 #11 2.511 0.501 0.937 -0.435 0.000 3.325 0.035
H6 #18 H3 #14 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H6 #18 H5 #16 2.410 0.099 0.267 -0.168 0.000 2.970 0.022
H6 #18 H51 #17 3.031 -0.021 0.017 -0.038 0.000 2.970 0.022
H61 #19 N1 #5 3.299 -0.007 0.104 -0.111 0.000 3.667 0.028
H61 #19 C8 #9 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028
H61 #19 O1 #11 3.308 -0.035 0.038 -0.073 0.000 3.325 0.035
H61 #19 H5 #16 2.727 -0.012 0.063 -0.075 0.000 2.970 0.022
H61 #19 H51 #17 2.337 0.169 0.373 -0.204 0.000 2.970 0.022
H7 #20 C1 #2 2.783 0.287 0.584 -0.298 0.000 3.599 0.028
H7 #20 N1 #5 3.353 -0.014 0.085 -0.099 0.000 3.667 0.028
H7 #20 C5 #6 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028
H7 #20 C9 #10 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028
H7 #20 O2 #12 2.882 0.026 0.206 -0.179 0.000 3.325 0.035
H7 #20 H6 #18 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022
H7 #20 H61 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022
H8 #21 BR1 #1 3.843 -0.055 0.066 -0.121 0.000 3.900 0.055
H8 #21 C2 #3 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028
H8 #21 C3 #4 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028
H8 #21 C5 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H8 #21 C6 #7 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H8 #21 C9 #10 2.852 0.195 0.449 -0.254 0.000 3.599 0.028
H8 #21 O1 #11 3.023 -0.015 0.116 -0.131 0.000 3.325 0.035
H8 #21 O2 #12 3.145 -0.030 0.071 -0.101 0.000 3.325 0.035
H8 #21 H51 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022
H8 #21 H7 #20 2.527 0.033 0.156 -0.124 0.000 2.970 0.022
H9 #22 BR1 #1 3.380 0.041 0.319 -0.278 0.000 3.900 0.055
H9 #22 C2 #3 2.804 0.256 0.539 -0.283 0.000 3.599 0.028
H9 #22 C8 #9 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028
H9 #22 O1 #11 2.888 0.024 0.200 -0.177 0.000 3.325 0.035
H9 #22 H2 #13 2.815 -0.019 0.042 -0.061 0.000 2.970 0.022
H91 #23 BR1 #1 2.982 0.655 1.279 -0.623 0.000 3.900 0.055
H91 #23 C2 #3 2.998 0.075 0.259 -0.184 0.000 3.599 0.028
H91 #23 C7 #8 3.793 -0.026 0.014 -0.040 0.000 3.599 0.028
H91 #23 C8 #9 2.916 0.133 0.353 -0.220 0.000 3.599 0.028
H91 #23 O1 #11 3.388 -0.035 0.028 -0.062 0.000 3.325 0.035
H91 #23 H8 #21 2.785 -0.017 0.049 -0.066 0.000 2.970 0.022
H21 #24 C1 #2 2.496 0.416 0.801 -0.385 10.091 3.276 0.033
H21 #24 C7 #8 2.818 0.035 0.211 -0.176 11.946 3.276 0.033
H21 #24 C8 #9 3.271 -0.033 0.034 -0.067 8.384 3.276 0.033
H21 #24 O1 #11 2.188 0.001 0.084 -0.083 -30.608 2.469 0.019
H21 #24 H7 #20 2.571 -0.013 0.059 -0.072 0.000 2.792 0.021
H21 #24 H9 #22 2.313 0.064 0.208 -0.144 0.000 2.792 0.021
H21 #24 H91 #23 2.830 -0.021 0.018 -0.039 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
METHYL 2-O-METHYL-3,4-O-THIOCARBONYL-BETA-L-ARABINOSIDE 981051411
New Structure Name/Conformational Index: DUMHIC
RING 1 HAS 2 SUBRINGS
PI PAIR ON O OR S 1
SUBRING 1 has 2 PI electrons
PI PAIR ON O OR S 4
PI PAIR ON O OR S 8
SUBRING 2 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR C2 #2 CR C3 #3 CR O3 #4 OC=S
C34 #5 C=S S1 #6 S=C C4 #7 CR O4 #8 OC=S
C5 #9 CR O5 #10 OR C51 #11 CR C6 #12 CR
O6 #13 OR C61 #14 CR H21 #15 HC H22 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H511 #20 HC
H512 #21 HC H513 #22 HC H6 #23 HC H611 #24 HC
H612 #25 HC H613 #26 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 1 C3 #3 1 O3 #4 6
C34 #5 3 S1 #6 16 C4 #7 1 O4 #8 6
C5 #9 1 O5 #10 6 C51 #11 1 C6 #12 1
O6 #13 6 C61 #14 1 H21 #15 5 H22 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H511 #20 5
H512 #21 5 H513 #22 5 H6 #23 5 H611 #24 5
H612 #25 5 H613 #26 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000
C34 #5 0.000 S1 #6 0.000 C4 #7 0.000 O4 #8 0.000
C5 #9 0.000 O5 #10 0.000 C51 #11 0.000 C6 #12 0.000
O6 #13 0.000 C61 #14 0.000 H21 #15 0.000 H22 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000
H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000
H612 #25 0.000 H613 #26 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.560 C2 #2 0.280 C3 #3 0.280 O3 #4 -0.430
C34 #5 0.680 S1 #6 -0.380 C4 #7 0.280 O4 #8 -0.430
C5 #9 0.280 O5 #10 -0.560 C51 #11 0.280 C6 #12 0.560
O6 #13 -0.560 C61 #14 0.280 H21 #15 0.000 H22 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000
H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000
H612 #25 0.000 H613 #26 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 42.98220
Bond Stretching 1.42294
Angle Bending 11.09173
Out-of-Plane Bending 0.00487
Stretch-Bend 0.11714
Bond Torsion
Rotatable Bonds 4.40080
Ring Bonds 11.17224
Total Torsion 15.57304
Nonbonded
vdW Repulsion 41.85218
vdW Attraction -26.84916
Net vdW 15.00302
Electrostatic -0.23055
RMS gradient = 2.43E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 1 0 1.430 1.418 0.012 0.049 5.047
O1 #1 C6 #12 6 1 0 1.429 1.418 0.011 0.045 5.047
C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258
C2 #2 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #2 H22 #16 1 5 0 1.096 1.093 0.003 0.003 4.766
C3 #3 O3 #4 1 6 0 1.429 1.418 0.011 0.043 5.047
C3 #3 C4 #7 1 1 0 1.511 1.508 0.003 0.002 4.258
C3 #3 H3 #17 1 5 0 1.097 1.093 0.004 0.007 4.766
O3 #4 C34 #5 6 3 0 1.355 1.355 0.000 0.000 5.801
C34 #5 S1 #6 3 16 0 1.638 1.665 -0.027 0.271 4.735
C34 #5 O4 #8 3 6 0 1.356 1.355 0.001 0.000 5.801
C4 #7 O4 #8 1 6 0 1.434 1.418 0.016 0.092 5.047
C4 #7 C5 #9 1 1 0 1.538 1.508 0.030 0.263 4.258
C4 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766
C5 #9 O5 #10 1 6 0 1.440 1.418 0.022 0.170 5.047
C5 #9 C6 #12 1 1 0 1.541 1.508 0.033 0.317 4.258
C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766
O5 #10 C51 #11 6 1 0 1.421 1.418 0.003 0.003 5.047
C51 #11 H511 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C51 #11 H512 #21 1 5 0 1.094 1.093 0.001 0.000 4.766
C51 #11 H513 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C6 #12 O6 #13 1 6 0 1.432 1.418 0.014 0.065 5.047
C6 #12 H6 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
O6 #13 C61 #14 6 1 0 1.422 1.418 0.004 0.006 5.047
C61 #14 H611 #24 1 5 0 1.094 1.093 0.001 0.001 4.766
C61 #14 H612 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C61 #14 H613 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 1.4229
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C6 1 6 1 0 112.392 106.926 5.466 0.754 1.197
O1 C2 #2 C3 6 1 1 0 113.425 108.133 5.292 0.587 0.992
O1 C2 #2 H21 6 1 5 0 106.702 108.577 -1.875 0.061 0.781
O1 C2 #2 H22 6 1 5 0 108.760 108.577 0.183 0.001 0.781
C3 C2 #2 H21 1 1 5 0 109.988 110.549 -0.561 0.004 0.636
C3 C2 #2 H22 1 1 5 0 110.445 110.549 -0.104 0.000 0.636
H21 C2 #2 H22 5 1 5 0 107.277 108.836 -1.559 0.028 0.516
C2 C3 #3 O3 1 1 6 0 111.199 108.133 3.066 0.200 0.992
C2 C3 #3 C4 1 1 1 0 115.227 109.608 5.619 0.566 0.851
C2 C3 #3 H3 1 1 5 0 109.412 110.549 -1.137 0.018 0.636
O3 C3 #3 C4 6 1 1 0 102.515 108.133 -5.618 0.713 0.992
O3 C3 #3 H3 6 1 5 0 106.374 108.577 -2.203 0.084 0.781
C4 C3 #3 H3 1 1 5 0 111.613 110.549 1.064 0.016 0.636
C3 O3 #4 C34 1 6 3 0 105.099 108.055 -2.956 0.180 0.923
O3 C34 #5 S1 6 3 16 0 123.576 116.317 7.259 1.391 1.269
O3 C34 #5 O4 6 3 6 0 113.073 109.094 3.979 0.566 1.678
S1 C34 #5 O4 16 3 6 0 123.345 116.317 7.028 1.307 1.269
C3 C4 #7 O4 1 1 6 0 101.420 108.133 -6.713 1.026 0.992
C3 C4 #7 C5 1 1 1 0 113.504 109.608 3.896 0.275 0.851
C3 C4 #7 H4 1 1 5 0 111.705 110.549 1.156 0.018 0.636
O4 C4 #7 C5 6 1 1 0 110.150 108.133 2.017 0.087 0.992
O4 C4 #7 H4 6 1 5 0 108.780 108.577 0.203 0.001 0.781
C5 C4 #7 H4 1 1 5 0 110.822 110.549 0.273 0.001 0.636
C34 O4 #8 C4 3 6 1 0 105.721 108.055 -2.334 0.112 0.923
C4 C5 #9 O5 1 1 6 0 112.751 108.133 4.618 0.449 0.992
C4 C5 #9 C6 1 1 1 0 108.859 109.608 -0.749 0.011 0.851
C4 C5 #9 H5 1 1 5 0 110.091 110.549 -0.458 0.003 0.636
O5 C5 #9 C6 6 1 1 0 108.869 108.133 0.736 0.012 0.992
O5 C5 #9 H5 6 1 5 0 107.995 108.577 -0.582 0.006 0.781
C6 C5 #9 H5 1 1 5 0 108.169 110.549 -2.380 0.080 0.636
C5 O5 #10 C51 1 6 1 0 114.172 106.926 7.246 1.308 1.197
O5 C51 #11 H511 6 1 5 0 110.584 108.577 2.007 0.068 0.781
O5 C51 #11 H512 6 1 5 0 111.221 108.577 2.644 0.117 0.781
O5 C51 #11 H513 6 1 5 0 108.015 108.577 -0.562 0.005 0.781
H511 C51 #11 H512 5 1 5 0 110.686 108.836 1.850 0.038 0.516
H511 C51 #11 H513 5 1 5 0 107.781 108.836 -1.055 0.013 0.516
H512 C51 #11 H513 5 1 5 0 108.428 108.836 -0.408 0.002 0.516
O1 C6 #12 C5 6 1 1 0 109.229 108.133 1.096 0.026 0.992
O1 C6 #12 O6 6 1 6 0 111.133 111.368 -0.235 0.001 1.156
O1 C6 #12 H6 6 1 5 0 108.406 108.577 -0.171 0.001 0.781
C5 C6 #12 O6 1 1 6 0 110.526 108.133 2.393 0.122 0.992
C5 C6 #12 H6 1 1 5 0 108.243 110.549 -2.306 0.075 0.636
O6 C6 #12 H6 6 1 5 0 109.232 108.577 0.655 0.007 0.781
C6 O6 #13 C61 1 6 1 0 111.674 106.926 4.748 0.572 1.197
O6 C61 #14 H611 6 1 5 0 110.492 108.577 1.915 0.062 0.781
O6 C61 #14 H612 6 1 5 0 110.876 108.577 2.299 0.089 0.781
O6 C61 #14 H613 6 1 5 0 108.217 108.577 -0.360 0.002 0.781
H611 C61 #14 H612 5 1 5 0 110.212 108.836 1.376 0.021 0.516
H611 C61 #14 H613 5 1 5 0 108.450 108.836 -0.386 0.002 0.516
H612 C61 #14 H613 5 1 5 0 108.515 108.836 -0.321 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 11.0917
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C6 1 6 1 0 112.392 5.466 0.012 0.050 0.309
C6 O1 #1 C2 1 6 1 0 112.392 5.466 0.011 0.048 0.309
O1 C2 #2 C3 6 1 1 0 113.425 5.292 0.012 0.065 0.417
C3 C2 #2 O1 1 1 6 0 113.425 5.292 0.015 0.034 0.173
O1 C2 #2 H21 6 1 5 0 106.702 -1.875 0.012 -0.024 0.436
H21 C2 #2 O1 5 1 6 0 106.702 -1.875 0.002 0.000 0.013
O1 C2 #2 H22 6 1 5 0 108.760 0.183 0.012 0.002 0.436
H22 C2 #2 O1 5 1 6 0 108.760 0.183 0.003 0.000 0.013
C3 C2 #2 H21 1 1 5 0 109.988 -0.561 0.015 -0.005 0.227
H21 C2 #2 C3 5 1 1 0 109.988 -0.561 0.002 0.000 0.070
C3 C2 #2 H22 1 1 5 0 110.445 -0.104 0.015 -0.001 0.227
H22 C2 #2 C3 5 1 1 0 110.445 -0.104 0.003 0.000 0.070
H21 C2 #2 H22 5 1 5 0 107.277 -1.559 0.002 -0.001 0.115
H22 C2 #2 H21 5 1 5 0 107.277 -1.559 0.003 -0.001 0.115
C2 C3 #3 O3 1 1 6 0 111.199 3.066 0.015 0.020 0.173
O3 C3 #3 C2 6 1 1 0 111.199 3.066 0.011 0.035 0.417
C2 C3 #3 C4 1 1 1 0 115.227 5.619 0.015 0.043 0.206
C4 C3 #3 C2 1 1 1 0 115.227 5.619 0.003 0.007 0.206
C2 C3 #3 H3 1 1 5 0 109.412 -1.137 0.015 -0.010 0.227
H3 C3 #3 C2 5 1 1 0 109.412 -1.137 0.004 -0.001 0.070
O3 C3 #3 C4 6 1 1 0 102.515 -5.618 0.011 -0.064 0.417
C4 C3 #3 O3 1 1 6 0 102.515 -5.618 0.003 -0.006 0.173
O3 C3 #3 H3 6 1 5 0 106.374 -2.203 0.011 -0.026 0.436
H3 C3 #3 O3 5 1 6 0 106.374 -2.203 0.004 0.000 0.013
C4 C3 #3 H3 1 1 5 0 111.613 1.064 0.003 0.002 0.227
H3 C3 #3 C4 5 1 1 0 111.613 1.064 0.004 0.001 0.070
C3 O3 #4 C34 1 6 3 0 105.099 -2.956 0.011 0.012 -0.153
C34 O3 #4 C3 3 6 1 0 105.099 -2.956 0.000 0.000 0.252
O3 C34 #5 S1 6 3 16 0 123.576 7.259 0.000 0.000 0.300
S1 C34 #5 O3 16 3 6 0 123.576 7.259 -0.027 -0.250 0.500
O3 C34 #5 O4 6 3 6 0 113.073 3.979 0.000 0.000 0.300
O4 C34 #5 O3 6 3 6 0 113.073 3.979 0.001 0.003 0.300
S1 C34 #5 O4 16 3 6 0 123.345 7.028 -0.027 -0.242 0.500
O4 C34 #5 S1 6 3 16 0 123.345 7.028 0.001 0.005 0.300
C3 C4 #7 O4 1 1 6 0 101.420 -6.713 0.003 -0.007 0.173
O4 C4 #7 C3 6 1 1 0 101.420 -6.713 0.016 -0.114 0.417
C3 C4 #7 C5 1 1 1 0 113.504 3.896 0.003 0.005 0.206
C5 C4 #7 C3 1 1 1 0 113.504 3.896 0.030 0.061 0.206
C3 C4 #7 H4 1 1 5 0 111.705 1.156 0.003 0.002 0.227
H4 C4 #7 C3 5 1 1 0 111.705 1.156 0.002 0.001 0.070
O4 C4 #7 C5 6 1 1 0 110.150 2.017 0.016 0.034 0.417
C5 C4 #7 O4 1 1 6 0 110.150 2.017 0.030 0.026 0.173
O4 C4 #7 H4 6 1 5 0 108.780 0.203 0.016 0.004 0.436
H4 C4 #7 O4 5 1 6 0 108.780 0.203 0.002 0.000 0.013
C5 C4 #7 H4 1 1 5 0 110.822 0.273 0.030 0.005 0.227
H4 C4 #7 C5 5 1 1 0 110.822 0.273 0.002 0.000 0.070
C34 O4 #8 C4 3 6 1 0 105.721 -2.334 0.001 -0.002 0.252
C4 O4 #8 C34 1 6 3 0 105.721 -2.334 0.016 0.014 -0.153
C4 C5 #9 O5 1 1 6 0 112.751 4.618 0.030 0.061 0.173
O5 C5 #9 C4 6 1 1 0 112.751 4.618 0.022 0.107 0.417
C4 C5 #9 C6 1 1 1 0 108.859 -0.749 0.030 -0.012 0.206
C6 C5 #9 C4 1 1 1 0 108.859 -0.749 0.033 -0.013 0.206
C4 C5 #9 H5 1 1 5 0 110.091 -0.458 0.030 -0.008 0.227
H5 C5 #9 C4 5 1 1 0 110.091 -0.458 0.005 0.000 0.070
O5 C5 #9 C6 6 1 1 0 108.869 0.736 0.022 0.017 0.417
C6 C5 #9 O5 1 1 6 0 108.869 0.736 0.033 0.011 0.173
O5 C5 #9 H5 6 1 5 0 107.995 -0.582 0.022 -0.014 0.436
H5 C5 #9 O5 5 1 6 0 107.995 -0.582 0.005 0.000 0.013
C6 C5 #9 H5 1 1 5 0 108.169 -2.380 0.033 -0.045 0.227
H5 C5 #9 C6 5 1 1 0 108.169 -2.380 0.005 -0.002 0.070
C5 O5 #10 C51 1 6 1 0 114.172 7.246 0.022 0.124 0.309
C51 O5 #10 C5 1 6 1 0 114.172 7.246 0.003 0.017 0.309
O5 C51 #11 H511 6 1 5 0 110.584 2.007 0.003 0.007 0.436
H511 C51 #11 O5 5 1 6 0 110.584 2.007 0.000 0.000 0.013
O5 C51 #11 H512 6 1 5 0 111.221 2.644 0.003 0.009 0.436
H512 C51 #11 O5 5 1 6 0 111.221 2.644 0.001 0.000 0.013
O5 C51 #11 H513 6 1 5 0 108.015 -0.562 0.003 -0.002 0.436
H513 C51 #11 O5 5 1 6 0 108.015 -0.562 0.001 0.000 0.013
H511 C51 #11 H512 5 1 5 0 110.686 1.850 0.000 0.000 0.115
H512 C51 #11 H511 5 1 5 0 110.686 1.850 0.001 0.001 0.115
H511 C51 #11 H513 5 1 5 0 107.781 -1.055 0.000 0.000 0.115
H513 C51 #11 H511 5 1 5 0 107.781 -1.055 0.001 0.000 0.115
H512 C51 #11 H513 5 1 5 0 108.428 -0.408 0.001 0.000 0.115
H513 C51 #11 H512 5 1 5 0 108.428 -0.408 0.001 0.000 0.115
O1 C6 #12 C5 6 1 1 0 109.229 1.096 0.011 0.013 0.417
C5 C6 #12 O1 1 1 6 0 109.229 1.096 0.033 0.016 0.173
O1 C6 #12 O6 6 1 6 0 111.133 -0.235 0.011 -0.002 0.320
O6 C6 #12 O1 6 1 6 0 111.133 -0.235 0.014 -0.003 0.320
O1 C6 #12 H6 6 1 5 0 108.406 -0.171 0.011 -0.002 0.436
H6 C6 #12 O1 5 1 6 0 108.406 -0.171 0.004 0.000 0.013
C5 C6 #12 O6 1 1 6 0 110.526 2.393 0.033 0.035 0.173
O6 C6 #12 C5 6 1 1 0 110.526 2.393 0.014 0.034 0.417
C5 C6 #12 H6 1 1 5 0 108.243 -2.306 0.033 -0.044 0.227
H6 C6 #12 C5 5 1 1 0 108.243 -2.306 0.004 -0.002 0.070
O6 C6 #12 H6 6 1 5 0 109.232 0.655 0.014 0.010 0.436
H6 C6 #12 O6 5 1 6 0 109.232 0.655 0.004 0.000 0.013
C6 O6 #13 C61 1 6 1 0 111.674 4.748 0.014 0.050 0.309
C61 O6 #13 C6 1 6 1 0 111.674 4.748 0.004 0.014 0.309
O6 C61 #14 H611 6 1 5 0 110.492 1.915 0.004 0.008 0.436
H611 C61 #14 O6 5 1 6 0 110.492 1.915 0.001 0.000 0.013
O6 C61 #14 H612 6 1 5 0 110.876 2.299 0.004 0.010 0.436
H612 C61 #14 O6 5 1 6 0 110.876 2.299 0.001 0.000 0.013
O6 C61 #14 H613 6 1 5 0 108.217 -0.360 0.004 -0.002 0.436
H613 C61 #14 O6 5 1 6 0 108.217 -0.360 0.000 0.000 0.013
H611 C61 #14 H612 5 1 5 0 110.212 1.376 0.001 0.000 0.115
H612 C61 #14 H611 5 1 5 0 110.212 1.376 0.001 0.000 0.115
H611 C61 #14 H613 5 1 5 0 108.450 -0.386 0.001 0.000 0.115
H613 C61 #14 H611 5 1 5 0 108.450 -0.386 0.000 0.000 0.115
H612 C61 #14 H613 5 1 5 0 108.515 -0.321 0.001 0.000 0.115
H613 C61 #14 H612 5 1 5 0 108.515 -0.321 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.1171
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
O3 C34 S1 O4 #8 6 3 16 6 0.779 0.002 0.130
O3 C34 O4 S1 #6 6 3 6 16 -0.706 0.001 0.130
S1 C34 O4 O3 #4 16 3 6 6 0.777 0.002 0.130
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 O3 6 1 1 6 0 76.102 1.730 0.408 1.397 0.961
O1 C2 #2 C3 #3 C4 6 1 1 1 0 -39.980 0.237 -0.688 1.757 0.477
O1 C2 #2 C3 #3 H3 6 1 1 5 0 -166.687 0.081 -0.654 1.072 0.279
O1 C6 #12 C5 #9 C4 6 1 1 1 0 60.839 0.828 -0.688 1.757 0.477
O1 C6 #12 C5 #9 O5 6 1 1 6 0 -175.889 0.019 0.408 1.397 0.961
O1 C6 #12 C5 #9 H5 6 1 1 5 0 -58.775 0.288 -0.654 1.072 0.279
O1 C6 #12 O6 #13 C61 6 1 6 1 0 76.221 -0.405 0.229 -0.710 0.722
C2 O1 #1 C6 #12 C5 1 6 1 1 0 -66.419 0.179 -0.681 0.755 0.755
C2 O1 #1 C6 #12 O6 1 6 1 6 0 55.785 -0.298 0.229 -0.710 0.722
C2 O1 #1 C6 #12 H6 1 6 1 5 0 175.839 0.009 0.571 0.319 0.570
C2 C3 #3 O3 #4 C34 1 1 6 3 0 -152.335 0.109 -0.547 0.000 0.320
C2 C3 #3 C4 #7 O4 1 1 1 6 0 155.367 0.446 -0.688 1.757 0.477
C2 C3 #3 C4 #7 C5 1 1 1 1 0 37.263 0.447 0.103 0.681 0.332
C2 C3 #3 C4 #7 H4 1 1 1 5 0 -88.917 -0.180 0.639 -0.630 0.264
C3 C2 #2 O1 #1 C6 1 1 6 1 0 55.099 -0.015 -0.681 0.755 0.755
C3 O3 #4 C34 #5 S1 1 6 3 16 0 -168.652 0.213 0.000 5.500 0.000
C3 O3 #4 C34 #5 O4 1 6 3 6 5 12.195 0.161 0.000 3.600 0.000
C3 C4 #7 O4 #8 C34 1 1 6 3 5 -27.696 0.181 0.000 -0.200 0.400
C3 C4 #7 C5 #9 O5 1 1 1 6 0 -167.667 0.120 -0.688 1.757 0.477
C3 C4 #7 C5 #9 C6 1 1 1 1 0 -46.748 0.486 0.103 0.681 0.332
C3 C4 #7 C5 #9 H5 1 1 1 5 0 71.664 -0.124 0.639 -0.630 0.264
O3 C3 #3 C2 #2 H21 6 1 1 5 0 -43.296 -0.011 -0.654 1.072 0.279
O3 C3 #3 C2 #2 H22 6 1 1 5 0 -161.516 0.151 -0.654 1.072 0.279
O3 C3 #3 C4 #7 O4 6 1 1 6 5 34.434 0.582 0.313 -1.035 1.631
O3 C3 #3 C4 #7 C5 6 1 1 1 0 -83.670 1.515 -0.688 1.757 0.477
O3 C3 #3 C4 #7 H4 6 1 1 5 0 150.150 0.361 -0.654 1.072 0.279
O3 C34 #5 O4 #8 C4 6 3 6 1 5 10.945 0.130 0.000 3.600 0.000
C34 O3 #4 C3 #3 C4 3 6 1 1 5 -28.669 0.168 0.000 -0.200 0.400
C34 O3 #4 C3 #3 H3 3 6 1 5 0 88.619 0.152 0.572 0.000 -0.304
C34 O4 #8 C4 #7 C5 3 6 1 1 0 92.802 -0.077 -0.547 0.000 0.320
C34 O4 #8 C4 #7 H4 3 6 1 5 0 -145.549 -0.137 0.572 0.000 -0.304
S1 C34 #5 O4 #8 C4 16 3 6 1 0 -168.210 0.230 0.000 5.500 0.000
C4 C3 #3 C2 #2 H21 1 1 1 5 0 -159.378 0.012 0.639 -0.630 0.264
C4 C3 #3 C2 #2 H22 1 1 1 5 0 82.403 -0.176 0.639 -0.630 0.264
C4 C5 #9 O5 #10 C51 1 1 6 1 0 -69.257 0.243 -0.681 0.755 0.755
C4 C5 #9 C6 #12 O6 1 1 1 6 0 -61.729 0.857 -0.688 1.757 0.477
C4 C5 #9 C6 #12 H6 1 1 1 5 0 178.683 0.000 0.639 -0.630 0.264
O4 C4 #7 C3 #3 H3 6 1 1 5 0 -79.053 0.708 -0.654 1.072 0.279
O4 C4 #7 C5 #9 O5 6 1 1 6 0 79.406 1.819 0.408 1.397 0.961
O4 C4 #7 C5 #9 C6 6 1 1 1 0 -159.675 0.313 -0.688 1.757 0.477
O4 C4 #7 C5 #9 H5 6 1 1 5 0 -41.264 -0.045 -0.654 1.072 0.279
C5 C4 #7 C3 #3 H3 1 1 1 5 0 162.843 0.009 0.639 -0.630 0.264
C5 O5 #10 C51 #11 H511 1 6 1 5 0 74.778 0.739 0.571 0.319 0.570
C5 O5 #10 C51 #11 H512 1 6 1 5 0 -48.630 0.703 0.571 0.319 0.570
C5 O5 #10 C51 #11 H513 1 6 1 5 0 -167.503 0.081 0.571 0.319 0.570
C5 C6 #12 O6 #13 C61 1 1 6 1 0 -162.330 0.204 -0.681 0.755 0.755
O5 C5 #9 C4 #7 H4 6 1 1 5 0 -41.021 -0.049 -0.654 1.072 0.279
O5 C5 #9 C6 #12 O6 6 1 1 6 0 61.543 1.383 0.408 1.397 0.961
O5 C5 #9 C6 #12 H6 6 1 1 5 0 -58.045 0.272 -0.654 1.072 0.279
C51 O5 #10 C5 #9 C6 1 6 1 1 0 169.829 0.070 -0.681 0.755 0.755
C51 O5 #10 C5 #9 H5 1 6 1 5 0 52.604 0.681 0.571 0.319 0.570
C6 O1 #1 C2 #2 H21 1 6 1 5 0 176.359 0.007 0.571 0.319 0.570
C6 O1 #1 C2 #2 H22 1 6 1 5 0 -68.213 0.692 0.571 0.319 0.570
C6 C5 #9 C4 #7 H4 1 1 1 5 0 79.898 -0.170 0.639 -0.630 0.264
C6 O6 #13 C61 #14 H611 1 6 1 5 0 63.023 0.672 0.571 0.319 0.570
C6 O6 #13 C61 #14 H612 1 6 1 5 0 -59.475 0.667 0.571 0.319 0.570
C6 O6 #13 C61 #14 H613 1 6 1 5 0 -178.377 0.001 0.571 0.319 0.570
O6 C6 #12 C5 #9 H5 6 1 1 5 0 178.657 0.001 -0.654 1.072 0.279
C61 O6 #13 C6 #12 H6 1 6 1 5 0 -43.341 0.745 0.571 0.319 0.570
H21 C2 #2 C3 #3 H3 5 1 1 5 0 73.915 -1.058 0.284 -1.386 0.314
H22 C2 #2 C3 #3 H3 5 1 1 5 0 -44.305 -0.382 0.284 -1.386 0.314
H3 C3 #3 C4 #7 H4 5 1 1 5 0 36.663 -0.135 0.284 -1.386 0.314
H4 C4 #7 C5 #9 H5 5 1 1 5 0 -161.691 -0.063 0.284 -1.386 0.314
H5 C5 #9 C6 #12 H6 5 1 1 5 0 59.070 -0.805 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 15.5730
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
19.173 15.003 41.852 -26.849 -0.231 4.401
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O3 #4 O1 #1 3.075 0.065 0.459 -0.394 19.189 3.558 0.076
C34 #5 O1 #1 3.983 -0.062 0.036 -0.098 -31.355 3.799 0.067
C34 #5 C2 #2 3.530 -0.003 0.284 -0.287 13.247 3.961 0.068
S1 #6 C2 #2 5.032 -0.075 0.019 -0.094 -6.953 4.372 0.118
S1 #6 C3 #3 3.793 0.086 0.681 -0.596 -6.895 4.372 0.118
C4 #7 O1 #1 2.885 0.808 1.578 -0.771 -13.307 3.771 0.068
C4 #7 S1 #6 3.804 0.074 0.659 -0.585 -6.876 4.372 0.118
O4 #8 O1 #1 4.021 -0.053 0.015 -0.068 19.642 3.558 0.076
O4 #8 C2 #2 3.656 -0.066 0.101 -0.166 -8.091 3.771 0.068
C5 #9 C2 #2 2.913 1.261 2.216 -0.954 6.590 3.938 0.068
C5 #9 O3 #4 3.070 0.293 0.810 -0.517 -9.611 3.771 0.068
C5 #9 C34 #5 3.067 0.676 1.387 -0.711 15.211 3.961 0.068
C5 #9 S1 #6 4.452 -0.116 0.094 -0.210 -7.849 4.372 0.118
O5 #10 O1 #1 3.672 -0.073 0.051 -0.124 20.982 3.558 0.076
O5 #10 C2 #2 4.232 -0.049 0.015 -0.064 -12.159 3.771 0.068
O5 #10 C3 #3 3.815 -0.067 0.058 -0.126 -10.104 3.771 0.068
O5 #10 C34 #5 4.067 -0.058 0.028 -0.086 -30.712 3.799 0.067
O5 #10 O4 #8 3.102 0.042 0.415 -0.373 19.026 3.558 0.076
C51 #11 C3 #3 4.478 -0.046 0.013 -0.058 5.750 3.938 0.068
C51 #11 C34 #5 4.024 -0.067 0.055 -0.122 15.521 3.961 0.068
C51 #11 S1 #6 4.885 -0.086 0.028 -0.114 -7.159 4.372 0.118
C51 #11 C4 #7 3.039 0.710 1.436 -0.726 6.320 3.938 0.068
C51 #11 O4 #8 2.991 0.465 1.075 -0.610 -13.145 3.771 0.068
C6 #12 C3 #3 2.871 1.509 2.556 -1.047 13.371 3.938 0.068
C6 #12 O3 #4 3.661 -0.066 0.099 -0.165 -21.548 3.771 0.068
C6 #12 C34 #5 4.152 -0.063 0.037 -0.100 30.092 3.961 0.068
C6 #12 O4 #8 3.745 -0.068 0.074 -0.142 -15.802 3.771 0.068
C6 #12 C51 #11 3.726 -0.058 0.136 -0.195 10.342 3.938 0.068
O6 #13 C2 #2 2.783 1.299 2.268 -0.969 -13.784 3.771 0.068
O6 #13 C3 #3 3.324 0.015 0.324 -0.309 -15.431 3.771 0.068
O6 #13 C4 #7 2.919 0.681 1.395 -0.714 -13.153 3.771 0.068
O6 #13 O5 #10 2.865 0.405 1.027 -0.623 26.794 3.558 0.076
O6 #13 C51 #11 4.239 -0.048 0.015 -0.063 -12.140 3.771 0.068
C61 #14 O1 #1 2.966 0.535 1.180 -0.645 -12.950 3.771 0.068
C61 #14 C2 #2 3.573 -0.027 0.228 -0.255 7.185 3.938 0.068
C61 #14 C3 #3 4.497 -0.045 0.012 -0.057 5.725 3.938 0.068
C61 #14 C4 #7 4.309 -0.054 0.021 -0.075 5.973 3.938 0.068
C61 #14 C5 #9 3.701 -0.055 0.148 -0.203 5.205 3.938 0.068
C61 #14 O5 #10 4.022 -0.060 0.029 -0.089 -12.786 3.771 0.068
H21 #15 O3 #4 2.582 0.338 0.702 -0.364 0.000 3.325 0.035
H21 #15 C34 #5 3.884 -0.024 0.012 -0.035 0.000 3.633 0.027
H21 #15 C4 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H21 #15 C5 #9 3.840 -0.025 0.012 -0.037 0.000 3.599 0.028
H21 #15 C6 #12 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028
H22 #16 O3 #4 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035
H22 #16 C4 #7 3.008 0.069 0.249 -0.180 0.000 3.599 0.028
H22 #16 C5 #9 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028
H22 #16 C6 #12 2.687 0.464 0.837 -0.372 0.000 3.599 0.028
H22 #16 O6 #13 2.501 0.529 0.976 -0.446 0.000 3.325 0.035
H22 #16 C61 #14 3.107 0.025 0.171 -0.146 0.000 3.599 0.028
H3 #17 O1 #1 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H3 #17 C34 #5 2.670 0.555 0.958 -0.403 0.000 3.633 0.027
H3 #17 S1 #6 4.121 -0.038 0.043 -0.081 0.000 4.159 0.038
H3 #17 O4 #8 2.703 0.157 0.427 -0.271 0.000 3.325 0.035
H3 #17 C5 #9 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028
H3 #17 C6 #12 3.790 -0.026 0.014 -0.040 0.000 3.599 0.028
H3 #17 H21 #15 2.580 0.015 0.122 -0.108 0.000 2.970 0.022
H3 #17 H22 #16 2.400 0.107 0.279 -0.172 0.000 2.970 0.022
H4 #18 O1 #1 3.515 -0.032 0.017 -0.049 0.000 3.325 0.035
H4 #18 C2 #2 3.075 0.037 0.193 -0.156 0.000 3.599 0.028
H4 #18 O3 #4 3.224 -0.034 0.052 -0.086 0.000 3.325 0.035
H4 #18 C34 #5 3.107 0.035 0.187 -0.152 0.000 3.633 0.027
H4 #18 O5 #10 2.633 0.249 0.569 -0.321 0.000 3.325 0.035
H4 #18 C51 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028
H4 #18 C6 #12 2.922 0.128 0.345 -0.217 0.000 3.599 0.028
H4 #18 O6 #13 2.796 0.074 0.292 -0.218 0.000 3.325 0.035
H4 #18 H22 #16 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022
H4 #18 H3 #17 2.407 0.102 0.271 -0.169 0.000 2.970 0.022
H5 #19 O1 #1 2.645 0.231 0.543 -0.312 0.000 3.325 0.035
H5 #19 C2 #2 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028
H5 #19 C3 #3 2.902 0.145 0.372 -0.227 0.000 3.599 0.028
H5 #19 O3 #4 2.897 0.020 0.193 -0.173 0.000 3.325 0.035
H5 #19 C34 #5 2.816 0.271 0.558 -0.287 0.000 3.633 0.027
H5 #19 S1 #6 3.935 -0.033 0.076 -0.109 0.000 4.159 0.038
H5 #19 O4 #8 2.568 0.366 0.743 -0.377 0.000 3.325 0.035
H5 #19 C51 #11 2.589 0.731 1.203 -0.472 0.000 3.599 0.028
H5 #19 O6 #13 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035
H5 #19 H4 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022
H511 #20 C34 #5 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027
H511 #20 S1 #6 4.578 -0.030 0.011 -0.040 0.000 4.159 0.038
H511 #20 C4 #7 2.843 0.205 0.464 -0.259 0.000 3.599 0.028
H511 #20 O4 #8 2.528 0.457 0.874 -0.417 0.000 3.325 0.035
H511 #20 C5 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H511 #20 H4 #18 2.831 -0.019 0.040 -0.059 0.000 2.970 0.022
H511 #20 H5 #19 3.119 -0.020 0.011 -0.031 0.000 2.970 0.022
H512 #21 C34 #5 3.741 -0.026 0.019 -0.045 0.000 3.633 0.027
H512 #21 S1 #6 4.334 -0.036 0.022 -0.058 0.000 4.159 0.038
H512 #21 C4 #7 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028
H512 #21 O4 #8 3.016 -0.014 0.119 -0.133 0.000 3.325 0.035
H512 #21 C5 #9 2.605 0.679 1.133 -0.454 0.000 3.599 0.028
H512 #21 H5 #19 2.310 0.202 0.422 -0.220 0.000 2.970 0.022
H513 #22 C5 #9 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028
H6 #23 C2 #2 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028
H6 #23 C3 #3 3.895 -0.023 0.010 -0.033 0.000 3.599 0.028
H6 #23 C4 #7 3.451 -0.026 0.048 -0.074 0.000 3.599 0.028
H6 #23 O5 #10 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H6 #23 C61 #14 2.490 1.123 1.727 -0.605 0.000 3.599 0.028
H6 #23 H5 #19 2.453 0.069 0.219 -0.149 0.000 2.970 0.022
H611 #24 O1 #1 3.461 -0.033 0.021 -0.054 0.000 3.325 0.035
H611 #24 C6 #12 2.651 0.549 0.955 -0.406 0.000 3.599 0.028
H611 #24 H6 #23 2.314 0.197 0.415 -0.218 0.000 2.970 0.022
H612 #25 O1 #1 2.674 0.191 0.481 -0.290 0.000 3.325 0.035
H612 #25 C2 #2 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028
H612 #25 C6 #12 2.629 0.610 1.038 -0.428 0.000 3.599 0.028
H612 #25 H22 #16 2.795 -0.018 0.046 -0.064 0.000 2.970 0.022
H612 #25 H6 #23 2.777 -0.017 0.050 -0.067 0.000 2.970 0.022
H613 #26 C6 #12 3.296 -0.015 0.084 -0.100 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,3-BIS(METHYL-NITRAMINO-METHYL)-OXETANE 981051411
New Structure Name/Conformational Index: DUMPAC
RING 1 HAS 1 SUBRINGS
SUBRING 1 IS A 4-MEMBERED RING
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O1 #1 OR C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R
C5 #5 CR C6 #6 CR N7 #7 NR C8 #8 CR
N9 #9 NO2 O10 #10 O2N O11 #11 O2N N12 #12 NR
C13 #13 CR N14 #14 NO2 O15 #15 O2N O16 #16 O2N
H21 #17 HC H22 #18 HC H41 #19 HC H42 #20 HC
H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC
H81 #25 HC H82 #26 HC H83 #27 HC H131 #28 HC
H132 #29 HC H133 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O1 #1 6 C2 #2 20 C3 #3 20 C4 #4 20
C5 #5 1 C6 #6 1 N7 #7 8 C8 #8 1
N9 #9 45 O10 #10 32 O11 #11 32 N12 #12 8
C13 #13 1 N14 #14 45 O15 #15 32 O16 #16 32
H21 #17 5 H22 #18 5 H41 #19 5 H42 #20 5
H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5
H81 #25 5 H82 #26 5 H83 #27 5 H131 #28 5
H132 #29 5 H133 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000
N9 #9 0.000 O10 #10 0.000 O11 #11 0.000 N12 #12 0.000
C13 #13 0.000 N14 #14 0.000 O15 #15 0.000 O16 #16 0.000
H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000
H132 #29 0.000 H133 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O1 #1 -0.516 C2 #2 0.258 C3 #3 0.000 C4 #4 0.258
C5 #5 0.270 C6 #6 0.270 N7 #7 -0.533 C8 #8 0.270
N9 #9 1.033 O10 #10 -0.520 O11 #11 -0.520 N12 #12 -0.533
C13 #13 0.270 N14 #14 1.033 O15 #15 -0.520 O16 #16 -0.520
H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000
H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000
H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000
H132 #29 0.000 H133 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -47.19368
Bond Stretching 2.80389
Angle Bending 9.98130
Out-of-Plane Bending 0.04040
Stretch-Bend 0.47735
Bond Torsion
Rotatable Bonds 12.45362
Ring Bonds 3.56875
Total Torsion 16.02237
Nonbonded
vdW Repulsion 69.00031
vdW Attraction -38.28429
Net vdW 30.71602
Electrostatic -107.23501
RMS gradient = 2.89E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O1 #1 C2 #2 6 20 0 1.451 1.433 0.018 0.131 5.623
O1 #1 C4 #4 6 20 0 1.454 1.433 0.021 0.167 5.623
C2 #2 C3 #3 20 20 0 1.555 1.526 0.029 0.214 3.663
C2 #2 H21 #17 20 5 0 1.094 1.093 0.001 0.000 4.852
C2 #2 H22 #18 20 5 0 1.094 1.093 0.001 0.001 4.852
C3 #3 C4 #4 20 20 0 1.553 1.526 0.027 0.188 3.663
C3 #3 C5 #5 20 1 0 1.539 1.504 0.035 0.378 4.650
C3 #3 C6 #6 20 1 0 1.553 1.504 0.049 0.732 4.650
C4 #4 H41 #19 20 5 0 1.092 1.093 -0.001 0.000 4.852
C4 #4 H42 #20 20 5 0 1.094 1.093 0.001 0.000 4.852
C5 #5 N7 #7 1 8 0 1.472 1.451 0.021 0.151 5.084
C5 #5 H51 #21 1 5 0 1.099 1.093 0.006 0.012 4.766
C5 #5 H52 #22 1 5 0 1.097 1.093 0.004 0.006 4.766
C6 #6 N12 #12 1 8 0 1.482 1.451 0.031 0.325 5.084
C6 #6 H61 #23 1 5 0 1.100 1.093 0.007 0.015 4.766
C6 #6 H62 #24 1 5 0 1.100 1.093 0.007 0.015 4.766
N7 #7 C8 #8 8 1 0 1.461 1.451 0.010 0.032 5.084
N7 #7 N9 #9 8 45 0 1.381 1.358 0.023 0.159 4.267
C8 #8 H81 #25 1 5 0 1.096 1.093 0.003 0.004 4.766
C8 #8 H82 #26 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #8 H83 #27 1 5 0 1.096 1.093 0.003 0.004 4.766
N9 #9 O10 #10 45 32 0 1.234 1.233 0.001 0.001 9.420
N9 #9 O11 #11 45 32 0 1.233 1.233 0.000 0.000 9.420
N12 #12 C13 #13 8 1 0 1.468 1.451 0.017 0.099 5.084
N12 #12 N14 #14 8 45 0 1.381 1.358 0.023 0.150 4.267
C13 #13 H131 #28 1 5 0 1.097 1.093 0.004 0.005 4.766
C13 #13 H132 #29 1 5 0 1.096 1.093 0.003 0.004 4.766
C13 #13 H133 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
N14 #14 O15 #15 45 32 0 1.232 1.233 -0.001 0.001 9.420
N14 #14 O16 #16 45 32 0 1.233 1.233 0.000 0.000 9.420
TOTAL BOND STRAIN ENERGY = 2.8039
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 O1 #1 C4 20 6 20 4 89.863 89.100 0.763 0.017 1.339
O1 C2 #2 C3 6 20 20 4 90.672 93.413 -2.741 0.240 1.433
O1 C2 #2 H21 6 20 5 0 109.988 111.352 -1.364 0.034 0.818
O1 C2 #2 H22 6 20 5 0 111.721 111.352 0.369 0.002 0.818
C3 C2 #2 H21 20 20 5 0 118.050 113.940 4.110 0.203 0.564
C3 C2 #2 H22 20 20 5 0 116.547 113.940 2.607 0.083 0.564
H21 C2 #2 H22 5 20 5 0 108.556 109.107 -0.551 0.003 0.439
C2 C3 #3 C4 20 20 20 4 82.597 90.294 -7.697 1.573 1.149
C2 C3 #3 C5 20 20 1 0 115.754 113.313 2.441 0.064 0.502
C2 C3 #3 C6 20 20 1 0 108.751 113.313 -4.562 0.236 0.502
C4 C3 #3 C5 20 20 1 0 120.068 113.313 6.755 0.478 0.502
C4 C3 #3 C6 20 20 1 0 113.503 113.313 0.190 0.000 0.502
C5 C3 #3 C6 1 20 1 0 112.483 113.131 -0.648 0.009 0.943
O1 C4 #4 C3 6 20 20 4 90.659 93.413 -2.754 0.243 1.433
O1 C4 #4 H41 6 20 5 0 110.626 111.352 -0.726 0.009 0.818
O1 C4 #4 H42 6 20 5 0 110.559 111.352 -0.793 0.011 0.818
C3 C4 #4 H41 20 20 5 0 117.233 113.940 3.293 0.131 0.564
C3 C4 #4 H42 20 20 5 0 117.301 113.940 3.361 0.136 0.564
H41 C4 #4 H42 5 20 5 0 108.984 109.107 -0.123 0.000 0.439
C3 C5 #5 N7 20 1 8 0 113.748 109.353 4.395 0.458 1.116
C3 C5 #5 H51 20 1 5 0 108.768 111.000 -2.232 0.078 0.706
C3 C5 #5 H52 20 1 5 0 109.650 111.000 -1.350 0.028 0.706
N7 C5 #5 H51 8 1 5 0 111.956 110.297 1.659 0.039 0.653
N7 C5 #5 H52 8 1 5 0 108.881 110.297 -1.416 0.029 0.653
H51 C5 #5 H52 5 1 5 0 103.317 108.836 -5.519 0.358 0.516
C3 C6 #6 N12 20 1 8 0 115.730 109.353 6.377 0.951 1.116
C3 C6 #6 H61 20 1 5 0 110.970 111.000 -0.030 0.000 0.706
C3 C6 #6 H62 20 1 5 0 106.022 111.000 -4.978 0.397 0.706
N12 C6 #6 H61 8 1 5 0 110.173 110.297 -0.124 0.000 0.653
N12 C6 #6 H62 8 1 5 0 107.598 110.297 -2.699 0.106 0.653
H61 C6 #6 H62 5 1 5 0 105.722 108.836 -3.114 0.112 0.516
C5 N7 #7 C8 1 8 1 0 112.533 107.018 5.515 0.699 1.090
C5 N7 #7 N9 1 8 45 0 115.990 110.149 5.841 0.908 1.266
C8 N7 #7 N9 1 8 45 0 115.795 110.149 5.646 0.850 1.266
N7 C8 #8 H81 8 1 5 0 111.785 110.297 1.488 0.031 0.653
N7 C8 #8 H82 8 1 5 0 110.948 110.297 0.651 0.006 0.653
N7 C8 #8 H83 8 1 5 0 111.544 110.297 1.247 0.022 0.653
H81 C8 #8 H82 5 1 5 0 107.857 108.836 -0.979 0.011 0.516
H81 C8 #8 H83 5 1 5 0 108.733 108.836 -0.103 0.000 0.516
H82 C8 #8 H83 5 1 5 0 105.719 108.836 -3.117 0.112 0.516
N7 N9 #9 O10 8 45 32 0 116.174 115.695 0.479 0.008 1.515
N7 N9 #9 O11 8 45 32 0 117.197 115.695 1.502 0.074 1.515
O10 N9 #9 O11 32 45 32 0 126.600 128.036 -1.436 0.067 1.467
C6 N12 #12 C13 1 8 1 0 109.438 107.018 2.420 0.138 1.090
C6 N12 #12 N14 1 8 45 0 113.549 110.149 3.400 0.313 1.266
C13 N12 #12 N14 1 8 45 0 113.591 110.149 3.442 0.321 1.266
N12 C13 #13 H131 8 1 5 0 112.641 110.297 2.344 0.077 0.653
N12 C13 #13 H132 8 1 5 0 110.360 110.297 0.063 0.000 0.653
N12 C13 #13 H133 8 1 5 0 111.042 110.297 0.745 0.008 0.653
H131 C13 #13 H132 5 1 5 0 107.987 108.836 -0.849 0.008 0.516
H131 C13 #13 H133 5 1 5 0 108.724 108.836 -0.112 0.000 0.516
H132 C13 #13 H133 5 1 5 0 105.809 108.836 -3.027 0.106 0.516
N12 N14 #14 O15 8 45 32 0 117.833 115.695 2.138 0.150 1.515
N12 N14 #14 O16 8 45 32 0 114.965 115.695 -0.730 0.018 1.515
O15 N14 #14 O16 32 45 32 0 127.189 128.036 -0.847 0.023 1.467
TOTAL ANGLE STRAIN ENERGY = 9.9813
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 O1 #1 C4 20 6 20 4 89.863 0.763 0.018 0.026 0.739
C4 O1 #1 C2 20 6 20 4 89.863 0.763 0.021 0.029 0.739
O1 C2 #2 C3 6 20 20 4 90.672 -2.741 0.018 -0.104 0.823
C3 C2 #2 O1 20 20 6 4 90.672 -2.741 0.029 -0.080 0.396
O1 C2 #2 H21 6 20 5 0 109.988 -1.364 0.018 -0.020 0.312
H21 C2 #2 O1 5 20 6 0 109.988 -1.364 0.001 0.000 0.051
O1 C2 #2 H22 6 20 5 0 111.721 0.369 0.018 0.005 0.312
H22 C2 #2 O1 5 20 6 0 111.721 0.369 0.001 0.000 0.051
C3 C2 #2 H21 20 20 5 0 118.050 4.110 0.029 0.024 0.079
H21 C2 #2 C3 5 20 20 0 118.050 4.110 0.001 0.001 0.101
C3 C2 #2 H22 20 20 5 0 116.547 2.607 0.029 0.015 0.079
H22 C2 #2 C3 5 20 20 0 116.547 2.607 0.001 0.001 0.101
H21 C2 #2 H22 5 20 5 0 108.556 -0.551 0.001 0.000 0.182
H22 C2 #2 H21 5 20 5 0 108.556 -0.551 0.001 0.000 0.182
C2 C3 #3 C4 20 20 20 4 82.597 -7.697 0.029 -0.161 0.283
C4 C3 #3 C2 20 20 20 4 82.597 -7.697 0.027 -0.150 0.283
C2 C3 #3 C5 20 20 1 0 115.754 2.441 0.029 0.001 0.004
C5 C3 #3 C2 1 20 20 0 115.754 2.441 0.035 0.038 0.179
C2 C3 #3 C6 20 20 1 0 108.751 -4.562 0.029 -0.001 0.004
C6 C3 #3 C2 1 20 20 0 108.751 -4.562 0.049 -0.101 0.179
C4 C3 #3 C5 20 20 1 0 120.068 6.755 0.027 0.002 0.004
C5 C3 #3 C4 1 20 20 0 120.068 6.755 0.035 0.106 0.179
C4 C3 #3 C6 20 20 1 0 113.503 0.190 0.027 0.000 0.004
C6 C3 #3 C4 1 20 20 0 113.503 0.190 0.049 0.004 0.179
C5 C3 #3 C6 1 20 1 0 112.483 -0.648 0.035 -0.017 0.300
C6 C3 #3 C5 1 20 1 0 112.483 -0.648 0.049 -0.024 0.300
O1 C4 #4 C3 6 20 20 4 90.659 -2.754 0.021 -0.118 0.823
C3 C4 #4 O1 20 20 6 4 90.659 -2.754 0.027 -0.075 0.396
O1 C4 #4 H41 6 20 5 0 110.626 -0.726 0.021 -0.012 0.312
H41 C4 #4 O1 5 20 6 0 110.626 -0.726 -0.001 0.000 0.051
O1 C4 #4 H42 6 20 5 0 110.559 -0.793 0.021 -0.013 0.312
H42 C4 #4 O1 5 20 6 0 110.559 -0.793 0.001 0.000 0.051
C3 C4 #4 H41 20 20 5 0 117.233 3.293 0.027 0.018 0.079
H41 C4 #4 C3 5 20 20 0 117.233 3.293 -0.001 0.000 0.101
C3 C4 #4 H42 20 20 5 0 117.301 3.361 0.027 0.018 0.079
H42 C4 #4 C3 5 20 20 0 117.301 3.361 0.001 0.001 0.101
H41 C4 #4 H42 5 20 5 0 108.984 -0.123 -0.001 0.000 0.182
H42 C4 #4 H41 5 20 5 0 108.984 -0.123 0.001 0.000 0.182
C3 C5 #5 N7 20 1 8 0 113.748 4.395 0.035 0.115 0.300
N7 C5 #5 C3 8 1 20 0 113.748 4.395 0.021 0.069 0.300
C3 C5 #5 H51 20 1 5 0 108.768 -2.232 0.035 -0.064 0.327
H51 C5 #5 C3 5 1 20 0 108.768 -2.232 0.006 -0.002 0.069
C3 C5 #5 H52 20 1 5 0 109.650 -1.350 0.035 -0.039 0.327
H52 C5 #5 C3 5 1 20 0 109.650 -1.350 0.004 -0.001 0.069
N7 C5 #5 H51 8 1 5 0 111.956 1.659 0.021 0.031 0.358
H51 C5 #5 N7 5 1 8 0 111.956 1.659 0.006 0.001 0.027
N7 C5 #5 H52 8 1 5 0 108.881 -1.416 0.021 -0.026 0.358
H52 C5 #5 N7 5 1 8 0 108.881 -1.416 0.004 0.000 0.027
H51 C5 #5 H52 5 1 5 0 103.317 -5.519 0.006 -0.009 0.115
H52 C5 #5 H51 5 1 5 0 103.317 -5.519 0.004 -0.006 0.115
C3 C6 #6 N12 20 1 8 0 115.730 6.377 0.049 0.236 0.300
N12 C6 #6 C3 8 1 20 0 115.730 6.377 0.031 0.148 0.300
C3 C6 #6 H61 20 1 5 0 110.970 -0.030 0.049 -0.001 0.327
H61 C6 #6 C3 5 1 20 0 110.970 -0.030 0.007 0.000 0.069
C3 C6 #6 H62 20 1 5 0 106.022 -4.978 0.049 -0.201 0.327
H62 C6 #6 C3 5 1 20 0 106.022 -4.978 0.007 -0.006 0.069
N12 C6 #6 H61 8 1 5 0 110.173 -0.124 0.031 -0.003 0.358
H61 C6 #6 N12 5 1 8 0 110.173 -0.124 0.007 0.000 0.027
N12 C6 #6 H62 8 1 5 0 107.598 -2.699 0.031 -0.075 0.358
H62 C6 #6 N12 5 1 8 0 107.598 -2.699 0.007 -0.001 0.027
H61 C6 #6 H62 5 1 5 0 105.722 -3.114 0.007 -0.006 0.115
H62 C6 #6 H61 5 1 5 0 105.722 -3.114 0.007 -0.006 0.115
C5 N7 #7 C8 1 8 1 0 112.533 5.515 0.021 0.090 0.312
C8 N7 #7 C5 1 8 1 0 112.533 5.515 0.010 0.041 0.312
C5 N7 #7 N9 1 8 45 0 115.990 5.841 0.021 0.091 0.300
N9 N7 #7 C5 45 8 1 0 115.990 5.841 0.023 0.103 0.300
C8 N7 #7 N9 1 8 45 0 115.795 5.646 0.010 0.040 0.300
N9 N7 #7 C8 45 8 1 0 115.795 5.646 0.023 0.099 0.300
N7 C8 #8 H81 8 1 5 0 111.785 1.488 0.010 0.013 0.358
H81 C8 #8 N7 5 1 8 0 111.785 1.488 0.003 0.000 0.027
N7 C8 #8 H82 8 1 5 0 110.948 0.651 0.010 0.006 0.358
H82 C8 #8 N7 5 1 8 0 110.948 0.651 0.003 0.000 0.027
N7 C8 #8 H83 8 1 5 0 111.544 1.247 0.010 0.011 0.358
H83 C8 #8 N7 5 1 8 0 111.544 1.247 0.003 0.000 0.027
H81 C8 #8 H82 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115
H82 C8 #8 H81 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115
H81 C8 #8 H83 5 1 5 0 108.733 -0.103 0.003 0.000 0.115
H83 C8 #8 H81 5 1 5 0 108.733 -0.103 0.003 0.000 0.115
H82 C8 #8 H83 5 1 5 0 105.719 -3.117 0.003 -0.003 0.115
H83 C8 #8 H82 5 1 5 0 105.719 -3.117 0.003 -0.003 0.115
N7 N9 #9 O10 8 45 32 0 116.174 0.479 0.023 0.008 0.300
O10 N9 #9 N7 32 45 8 0 116.174 0.479 0.001 0.000 0.300
N7 N9 #9 O11 8 45 32 0 117.197 1.502 0.023 0.026 0.300
O11 N9 #9 N7 32 45 8 0 117.197 1.502 0.000 0.000 0.300
O10 N9 #9 O11 32 45 32 0 126.600 -1.436 0.001 -0.001 0.300
O11 N9 #9 O10 32 45 32 0 126.600 -1.436 0.000 0.000 0.300
C6 N12 #12 C13 1 8 1 0 109.438 2.420 0.031 0.058 0.312
C13 N12 #12 C6 1 8 1 0 109.438 2.420 0.017 0.032 0.312
C6 N12 #12 N14 1 8 45 0 113.549 3.400 0.031 0.079 0.300
N14 N12 #12 C6 45 8 1 0 113.549 3.400 0.023 0.058 0.300
C13 N12 #12 N14 1 8 45 0 113.591 3.442 0.017 0.043 0.300
N14 N12 #12 C13 45 8 1 0 113.591 3.442 0.023 0.059 0.300
N12 C13 #13 H131 8 1 5 0 112.641 2.344 0.017 0.035 0.358
H131 C13 #13 N12 5 1 8 0 112.641 2.344 0.004 0.001 0.027
N12 C13 #13 H132 8 1 5 0 110.360 0.063 0.017 0.001 0.358
H132 C13 #13 N12 5 1 8 0 110.360 0.063 0.003 0.000 0.027
N12 C13 #13 H133 8 1 5 0 111.042 0.745 0.017 0.011 0.358
H133 C13 #13 N12 5 1 8 0 111.042 0.745 0.004 0.000 0.027
H131 C13 #13 H132 5 1 5 0 107.987 -0.849 0.004 -0.001 0.115
H132 C13 #13 H131 5 1 5 0 107.987 -0.849 0.003 -0.001 0.115
H131 C13 #13 H133 5 1 5 0 108.724 -0.112 0.004 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.724 -0.112 0.004 0.000 0.115
H132 C13 #13 H133 5 1 5 0 105.809 -3.027 0.003 -0.003 0.115
H133 C13 #13 H132 5 1 5 0 105.809 -3.027 0.004 -0.003 0.115
N12 N14 #14 O15 8 45 32 0 117.833 2.138 0.023 0.036 0.300
O15 N14 #14 N12 32 45 8 0 117.833 2.138 -0.001 -0.001 0.300
N12 N14 #14 O16 8 45 32 0 114.965 -0.730 0.023 -0.012 0.300
O16 N14 #14 N12 32 45 8 0 114.965 -0.730 0.000 0.000 0.300
O15 N14 #14 O16 32 45 32 0 127.189 -0.847 -0.001 0.001 0.300
O16 N14 #14 O15 32 45 32 0 127.189 -0.847 0.000 0.000 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4774
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C5 N7 C8 N9 #9 1 8 1 45 38.153 0.000 0.000
C5 N7 N9 C8 #8 1 8 45 1 -39.405 0.000 0.000
C8 N7 N9 C5 #5 1 8 45 1 39.328 0.000 0.000
N7 N9 O10 O11 #11 8 45 32 32 1.625 0.009 0.150
N7 N9 O11 O10 #10 8 45 32 32 -1.639 0.009 0.150
O10 N9 O11 N7 #7 32 45 32 8 1.816 0.011 0.150
C6 N12 C13 N14 #14 1 8 1 45 -46.186 0.000 0.000
C6 N12 N14 C13 #13 1 8 45 1 47.927 0.000 0.000
C13 N12 N14 C6 #6 1 8 45 1 -47.947 0.000 0.000
N12 N14 O15 O16 #16 8 45 32 32 1.072 0.004 0.150
N12 N14 O16 O15 #15 8 45 32 32 -1.045 0.004 0.150
O15 N14 O16 N12 #12 32 45 32 8 1.190 0.005 0.150
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0404
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O1 C2 #2 C3 #3 C4 6 20 20 20 4 18.148 0.000 0.000 0.000 0.000
O1 C2 #2 C3 #3 C5 6 20 20 1 0 138.033 0.159 0.000 0.000 0.200
O1 C2 #2 C3 #3 C6 6 20 20 1 0 -94.222 0.122 0.000 0.000 0.200
O1 C4 #4 C3 #3 C2 6 20 20 20 4 -18.116 0.000 0.000 0.000 0.000
O1 C4 #4 C3 #3 C5 6 20 20 1 0 -133.651 0.176 0.000 0.000 0.200
O1 C4 #4 C3 #3 C6 6 20 20 1 0 89.160 0.096 0.000 0.000 0.200
C2 O1 #1 C4 #4 C3 20 6 20 20 4 19.297 0.000 0.000 0.000 0.000
C2 O1 #1 C4 #4 H41 20 6 20 5 0 138.856 -0.061 0.000 0.000 -0.079
C2 O1 #1 C4 #4 H42 20 6 20 5 0 -100.321 -0.060 0.000 0.000 -0.079
C2 C3 #3 C4 #4 H41 20 20 20 5 0 -131.828 0.269 -0.057 0.000 0.307
C2 C3 #3 C4 #4 H42 20 20 20 5 0 95.534 0.172 -0.057 0.000 0.307
C2 C3 #3 C5 #5 N7 20 20 1 8 0 -49.873 0.024 0.000 0.000 0.350
C2 C3 #3 C5 #5 H51 20 20 1 5 0 75.642 0.057 0.000 0.000 0.361
C2 C3 #3 C5 #5 H52 20 20 1 5 0 -172.047 0.015 0.000 0.000 0.361
C2 C3 #3 C6 #6 N12 20 20 1 8 0 -175.722 0.004 0.000 0.000 0.350
C2 C3 #3 C6 #6 H61 20 20 1 5 0 57.788 0.001 0.000 0.000 0.361
C2 C3 #3 C6 #6 H62 20 20 1 5 0 -56.541 0.003 0.000 0.000 0.361
C3 C2 #2 O1 #1 C4 20 20 6 20 4 -19.272 0.000 0.000 0.000 0.000
C3 C5 #5 N7 #7 C8 20 1 8 1 0 -108.663 0.188 0.000 -0.300 0.500
C3 C5 #5 N7 #7 N9 20 1 8 45 0 114.752 0.243 0.000 -0.300 0.500
C3 C6 #6 N12 #12 C13 20 1 8 1 0 159.225 0.096 0.000 -0.300 0.500
C3 C6 #6 N12 #12 N14 20 1 8 45 0 -72.695 -0.220 0.000 -0.300 0.500
C4 O1 #1 C2 #2 H21 20 6 20 5 0 101.038 -0.061 0.000 0.000 -0.079
C4 O1 #1 C2 #2 H22 20 6 20 5 0 -138.337 -0.062 0.000 0.000 -0.079
C4 C3 #3 C2 #2 H21 20 20 20 5 0 -95.031 0.167 -0.057 0.000 0.307
C4 C3 #3 C2 #2 H22 20 20 20 5 0 132.957 0.264 -0.057 0.000 0.307
C4 C3 #3 C5 #5 N7 20 20 1 8 0 46.672 0.041 0.000 0.000 0.350
C4 C3 #3 C5 #5 H51 20 20 1 5 0 172.187 0.015 0.000 0.000 0.361
C4 C3 #3 C5 #5 H52 20 20 1 5 0 -75.502 0.056 0.000 0.000 0.361
C4 C3 #3 C6 #6 N12 20 20 1 8 0 94.321 0.214 0.000 0.000 0.350
C4 C3 #3 C6 #6 H61 20 20 1 5 0 -32.168 0.160 0.000 0.000 0.361
C4 C3 #3 C6 #6 H62 20 20 1 5 0 -146.498 0.213 0.000 0.000 0.361
C5 C3 #3 C2 #2 H21 1 20 20 5 0 24.855 0.298 0.067 0.081 0.347
C5 C3 #3 C2 #2 H22 1 20 20 5 0 -107.157 0.407 0.067 0.081 0.347
C5 C3 #3 C4 #4 H41 1 20 20 5 0 112.637 0.424 0.067 0.081 0.347
C5 C3 #3 C4 #4 H42 1 20 20 5 0 -20.001 0.335 0.067 0.081 0.347
C5 C3 #3 C6 #6 N12 1 20 1 8 0 -46.146 0.044 0.000 0.000 0.350
C5 C3 #3 C6 #6 H61 1 20 1 5 0 -172.636 0.013 0.000 0.000 0.350
C5 C3 #3 C6 #6 H62 1 20 1 5 0 73.035 0.039 0.000 0.000 0.350
C5 N7 #7 C8 #8 H81 1 8 1 5 0 -72.231 -0.037 0.393 -0.385 0.562
C5 N7 #7 C8 #8 H82 1 8 1 5 0 48.207 0.165 0.393 -0.385 0.562
C5 N7 #7 C8 #8 H83 1 8 1 5 0 165.790 0.057 0.393 -0.385 0.562
C5 N7 #7 N9 #9 O10 1 8 45 32 0 -34.215 1.138 0.000 3.600 0.000
C5 N7 #7 N9 #9 O11 1 8 45 32 0 147.611 1.033 0.000 3.600 0.000
C6 C3 #3 C2 #2 H21 1 20 20 5 0 152.600 0.171 0.067 0.081 0.347
C6 C3 #3 C2 #2 H22 1 20 20 5 0 20.588 0.330 0.067 0.081 0.347
C6 C3 #3 C4 #4 H41 1 20 20 5 0 -24.551 0.300 0.067 0.081 0.347
C6 C3 #3 C4 #4 H42 1 20 20 5 0 -157.190 0.125 0.067 0.081 0.347
C6 C3 #3 C5 #5 N7 1 20 1 8 0 -175.742 0.004 0.000 0.000 0.350
C6 C3 #3 C5 #5 H51 1 20 1 5 0 -50.227 0.022 0.000 0.000 0.350
C6 C3 #3 C5 #5 H52 1 20 1 5 0 62.085 0.001 0.000 0.000 0.350
C6 N12 #12 C13 #13 H131 1 8 1 5 0 60.121 0.005 0.393 -0.385 0.562
C6 N12 #12 C13 #13 H132 1 8 1 5 0 -60.655 0.000 0.393 -0.385 0.562
C6 N12 #12 C13 #13 H133 1 8 1 5 0 -177.662 0.002 0.393 -0.385 0.562
C6 N12 #12 N14 #14 O15 1 8 45 32 0 -107.783 3.264 0.000 3.600 0.000
C6 N12 #12 N14 #14 O16 1 8 45 32 0 73.400 3.306 0.000 3.600 0.000
C8 N7 #7 C5 #5 H51 1 8 1 5 0 127.534 0.375 0.393 -0.385 0.562
C8 N7 #7 C5 #5 H52 1 8 1 5 0 13.935 0.855 0.393 -0.385 0.562
C8 N7 #7 N9 #9 O10 1 8 45 32 0 -169.381 0.122 0.000 3.600 0.000
C8 N7 #7 N9 #9 O11 1 8 45 32 0 12.446 0.167 0.000 3.600 0.000
N9 N7 #7 C5 #5 H51 45 8 1 5 0 -9.052 0.465 0.000 -0.300 0.500
N9 N7 #7 C5 #5 H52 45 8 1 5 0 -122.651 0.285 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H81 45 8 1 5 0 64.444 -0.237 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H82 45 8 1 5 0 -175.118 0.006 0.000 -0.300 0.500
N9 N7 #7 C8 #8 H83 45 8 1 5 0 -57.536 -0.211 0.000 -0.300 0.500
C13 N12 #12 C6 #6 H61 1 8 1 5 0 -73.884 -0.033 0.393 -0.385 0.562
C13 N12 #12 C6 #6 H62 1 8 1 5 0 40.912 0.309 0.393 -0.385 0.562
C13 N12 #12 N14 #14 O15 1 8 45 32 0 18.123 0.348 0.000 3.600 0.000
C13 N12 #12 N14 #14 O16 1 8 45 32 0 -160.694 0.393 0.000 3.600 0.000
N14 N12 #12 C6 #6 H61 45 8 1 5 0 54.196 -0.186 0.000 -0.300 0.500
N14 N12 #12 C6 #6 H62 45 8 1 5 0 168.992 0.029 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H131 45 8 1 5 0 -67.936 -0.236 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H132 45 8 1 5 0 171.289 0.019 0.000 -0.300 0.500
N14 N12 #12 C13 #13 H133 45 8 1 5 0 54.281 -0.187 0.000 -0.300 0.500
TOTAL TORSION STRAIN ENERGY = 16.0224
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-64.065 30.716 69.000 -38.284 -107.235 12.454
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #5 O1 #1 3.470 -0.041 0.193 -0.234 -9.854 3.771 0.068
C6 #6 O1 #1 2.979 0.498 1.124 -0.627 -11.451 3.771 0.068
N7 #7 O1 #1 3.788 -0.069 0.078 -0.147 23.788 3.827 0.069
N7 #7 C2 #2 3.037 0.872 1.681 -0.810 -11.089 3.984 0.070
N7 #7 C4 #4 3.099 0.652 1.364 -0.712 -10.872 3.984 0.070
N7 #7 C6 #6 3.893 -0.069 0.094 -0.162 -9.089 3.984 0.070
C8 #8 C2 #2 4.229 -0.058 0.027 -0.085 5.404 3.938 0.068
C8 #8 C3 #3 3.471 0.015 0.324 -0.308 0.000 3.938 0.068
C8 #8 C4 #4 3.624 -0.041 0.192 -0.233 6.293 3.938 0.068
N9 #9 C2 #2 3.615 -0.028 0.236 -0.263 24.141 3.984 0.070
N9 #9 C3 #3 3.502 0.021 0.345 -0.324 0.000 3.984 0.070
N9 #9 C4 #4 4.266 -0.060 0.029 -0.089 20.498 3.984 0.070
O10 #10 C2 #2 3.329 0.025 0.349 -0.324 -13.180 3.795 0.069
O10 #10 C3 #3 3.507 -0.045 0.186 -0.231 0.000 3.795 0.069
O10 #10 C5 #5 2.676 2.251 3.568 -1.318 -12.826 3.795 0.069
O10 #10 C8 #8 3.518 -0.048 0.179 -0.226 -9.799 3.795 0.069
O11 #11 C5 #5 3.480 -0.038 0.205 -0.243 -9.907 3.795 0.069
O11 #11 C8 #8 2.603 3.031 4.605 -1.574 -13.183 3.795 0.069
N12 #12 O1 #1 4.244 -0.052 0.018 -0.070 21.262 3.827 0.069
N12 #12 C2 #2 3.891 -0.069 0.094 -0.163 -8.686 3.984 0.070
N12 #12 C4 #4 3.468 0.042 0.387 -0.345 -9.731 3.984 0.070
N12 #12 C5 #5 2.988 1.087 1.987 -0.899 -11.797 3.984 0.070
N12 #12 N7 #7 4.416 -0.057 0.022 -0.079 21.126 4.028 0.072
C13 #13 C3 #3 3.806 -0.065 0.104 -0.169 0.000 3.938 0.068
C13 #13 C5 #5 4.203 -0.059 0.029 -0.088 5.692 3.938 0.068
N14 #14 C2 #2 4.525 -0.047 0.013 -0.060 19.336 3.984 0.070
N14 #14 C3 #3 3.136 0.542 1.201 -0.659 0.000 3.984 0.070
N14 #14 C4 #4 3.441 0.062 0.424 -0.362 25.339 3.984 0.070
N14 #14 C5 #5 3.636 -0.034 0.219 -0.253 25.128 3.984 0.070
O15 #15 C3 #3 4.206 -0.052 0.018 -0.070 0.000 3.795 0.069
O15 #15 C4 #4 4.363 -0.044 0.011 -0.055 -10.091 3.795 0.069
O15 #15 C6 #6 3.229 0.104 0.499 -0.395 -10.663 3.795 0.069
O15 #15 C13 #13 2.584 3.256 4.901 -1.645 -13.273 3.795 0.069
O16 #16 C3 #3 3.010 0.473 1.093 -0.620 0.000 3.795 0.069
O16 #16 C4 #4 3.007 0.481 1.106 -0.625 -14.567 3.795 0.069
O16 #16 C5 #5 3.283 0.056 0.411 -0.354 -13.987 3.795 0.069
O16 #16 C6 #6 2.905 0.813 1.592 -0.780 -11.832 3.795 0.069
O16 #16 N7 #7 4.260 -0.053 0.019 -0.072 21.352 3.850 0.070
O16 #16 C8 #8 4.199 -0.053 0.018 -0.071 -10.973 3.795 0.069
O16 #16 C13 #13 3.476 -0.038 0.207 -0.245 -9.916 3.795 0.069
H21 #17 C4 #4 2.657 0.535 0.935 -0.400 0.000 3.599 0.028
H21 #17 C5 #5 2.815 0.241 0.518 -0.276 0.000 3.599 0.028
H21 #17 C6 #6 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028
H21 #17 N7 #7 2.704 0.537 0.935 -0.398 0.000 3.667 0.028
H21 #17 N9 #9 2.980 0.124 0.337 -0.213 0.000 3.667 0.028
H21 #17 O10 #10 2.707 0.189 0.474 -0.285 0.000 3.368 0.034
H22 #18 C4 #4 2.965 0.096 0.294 -0.198 0.000 3.599 0.028
H22 #18 C5 #5 3.323 -0.018 0.076 -0.095 0.000 3.599 0.028
H22 #18 C6 #6 2.626 0.618 1.049 -0.431 0.000 3.599 0.028
H22 #18 N7 #7 3.917 -0.024 0.012 -0.036 0.000 3.667 0.028
H22 #18 O10 #10 3.696 -0.027 0.010 -0.037 0.000 3.368 0.034
H41 #19 C2 #2 2.959 0.100 0.300 -0.200 0.000 3.599 0.028
H41 #19 C5 #5 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028
H41 #19 C6 #6 2.757 0.328 0.644 -0.316 0.000 3.599 0.028
H41 #19 N12 #12 3.343 -0.013 0.088 -0.101 0.000 3.667 0.028
H41 #19 N14 #14 2.939 0.160 0.393 -0.233 0.000 3.667 0.028
H41 #19 O15 #15 3.656 -0.028 0.012 -0.040 0.000 3.368 0.034
H41 #19 O16 #16 2.543 0.490 0.914 -0.425 0.000 3.368 0.034
H42 #20 C2 #2 2.656 0.538 0.939 -0.401 0.000 3.599 0.028
H42 #20 C5 #5 2.876 0.170 0.410 -0.241 0.000 3.599 0.028
H42 #20 C6 #6 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028
H42 #20 N7 #7 2.786 0.364 0.693 -0.329 0.000 3.667 0.028
H42 #20 C8 #8 2.995 0.076 0.262 -0.185 0.000 3.599 0.028
H42 #20 O16 #16 3.408 -0.034 0.030 -0.064 0.000 3.368 0.034
H42 #20 H21 #17 2.856 -0.020 0.035 -0.056 0.000 2.970 0.022
H51 #21 C2 #2 2.986 0.082 0.271 -0.189 0.000 3.599 0.028
H51 #21 C4 #4 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028
H51 #21 C6 #6 2.723 0.389 0.732 -0.342 0.000 3.599 0.028
H51 #21 C8 #8 3.240 -0.007 0.104 -0.111 0.000 3.599 0.028
H51 #21 N9 #9 2.504 1.272 1.921 -0.649 0.000 3.667 0.028
H51 #21 O10 #10 2.346 1.285 1.997 -0.712 0.000 3.368 0.034
H51 #21 O11 #11 3.608 -0.030 0.014 -0.044 0.000 3.368 0.034
H51 #21 N12 #12 3.095 0.053 0.220 -0.167 0.000 3.667 0.028
H52 #22 C2 #2 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028
H52 #22 C4 #4 3.065 0.041 0.201 -0.160 0.000 3.599 0.028
H52 #22 C6 #6 2.828 0.224 0.493 -0.268 0.000 3.599 0.028
H52 #22 C8 #8 2.424 1.481 2.199 -0.718 0.000 3.599 0.028
H52 #22 N9 #9 3.150 0.030 0.179 -0.149 0.000 3.667 0.028
H52 #22 O10 #10 3.592 -0.030 0.015 -0.045 0.000 3.368 0.034
H52 #22 N12 #12 2.682 0.593 1.012 -0.419 0.000 3.667 0.028
H52 #22 N14 #14 3.096 0.053 0.220 -0.167 0.000 3.667 0.028
H52 #22 O16 #16 2.605 0.349 0.714 -0.364 0.000 3.368 0.034
H61 #23 O1 #1 2.771 0.093 0.324 -0.231 0.000 3.325 0.035
H61 #23 C2 #2 2.756 0.329 0.645 -0.316 0.000 3.599 0.028
H61 #23 C4 #4 2.682 0.475 0.852 -0.377 0.000 3.599 0.028
H61 #23 C5 #5 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028
H61 #23 C13 #13 2.776 0.296 0.598 -0.302 0.000 3.599 0.028
H61 #23 N14 #14 2.638 0.722 1.188 -0.466 0.000 3.667 0.028
H61 #23 O15 #15 3.137 -0.025 0.084 -0.109 0.000 3.368 0.034
H61 #23 O16 #16 3.265 -0.033 0.051 -0.084 0.000 3.368 0.034
H61 #23 H22 #18 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H61 #23 H41 #19 2.568 0.018 0.130 -0.111 0.000 2.970 0.022
H62 #24 O1 #1 3.500 -0.032 0.018 -0.050 0.000 3.325 0.035
H62 #24 C2 #2 2.669 0.506 0.894 -0.389 0.000 3.599 0.028
H62 #24 C4 #4 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H62 #24 C5 #5 2.871 0.176 0.419 -0.244 0.000 3.599 0.028
H62 #24 C13 #13 2.475 1.200 1.829 -0.629 0.000 3.599 0.028
H62 #24 N14 #14 3.302 -0.007 0.103 -0.110 0.000 3.667 0.028
H62 #24 H22 #18 2.390 0.115 0.292 -0.177 0.000 2.970 0.022
H62 #24 H51 #21 2.604 0.008 0.110 -0.102 0.000 2.970 0.022
H81 #25 C5 #5 2.820 0.234 0.508 -0.273 0.000 3.599 0.028
H81 #25 N9 #9 2.754 0.424 0.778 -0.354 0.000 3.667 0.028
H81 #25 O11 #11 2.749 0.142 0.400 -0.258 0.000 3.368 0.034
H81 #25 H52 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022
H82 #26 C3 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028
H82 #26 C4 #4 3.121 0.021 0.163 -0.142 0.000 3.599 0.028
H82 #26 C5 #5 2.623 0.626 1.061 -0.434 0.000 3.599 0.028
H82 #26 N9 #9 3.339 -0.013 0.089 -0.102 0.000 3.667 0.028
H82 #26 O11 #11 3.675 -0.028 0.011 -0.039 0.000 3.368 0.034
H82 #26 O16 #16 3.418 -0.034 0.028 -0.063 0.000 3.368 0.034
H82 #26 H42 #20 2.447 0.073 0.225 -0.152 0.000 2.970 0.022
H82 #26 H52 #22 2.365 0.139 0.328 -0.189 0.000 2.970 0.022
H83 #27 C5 #5 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028
H83 #27 N9 #9 2.701 0.543 0.944 -0.401 0.000 3.667 0.028
H83 #27 O11 #11 2.495 0.630 1.111 -0.481 0.000 3.368 0.034
H131 #28 C6 #6 2.692 0.453 0.821 -0.368 0.000 3.599 0.028
H131 #28 N14 #14 2.762 0.408 0.756 -0.347 0.000 3.667 0.028
H131 #28 O15 #15 2.582 0.397 0.783 -0.386 0.000 3.368 0.034
H131 #28 H61 #23 2.615 0.006 0.104 -0.099 0.000 2.970 0.022
H131 #28 H62 #24 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022
H132 #29 C6 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028
H132 #29 N14 #14 3.316 -0.009 0.097 -0.107 0.000 3.667 0.028
H132 #29 O15 #15 3.669 -0.028 0.011 -0.039 0.000 3.368 0.034
H132 #29 H62 #24 2.262 0.273 0.525 -0.252 0.000 2.970 0.022
H133 #30 C6 #6 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028
H133 #30 N14 #14 2.639 0.719 1.184 -0.465 0.000 3.667 0.028
H133 #30 O15 #15 2.614 0.332 0.689 -0.356 0.000 3.368 0.034
H133 #30 O16 #16 3.690 -0.027 0.011 -0.038 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE 981051411
New Structure Name/Conformational Index: DUPHEB
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S CL1 #2 CL C1 #3 C=C C2 #4 C=C
C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB
C7 #9 CB C8 #10 CB C9 #11 CR N1 #12 NO2
N2 #13 NC=C O1 #14 O2N O2 #15 O2N H1 #16 HC
H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC
H19 #21 HC H29 #22 HC H39 #23 HC H2 #24 HNCC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 CL1 #2 12 C1 #3 2 C2 #4 2
C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37
C7 #9 37 C8 #10 37 C9 #11 1 N1 #12 45
N2 #13 40 O1 #14 32 O2 #15 32 H1 #16 5
H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5
H19 #21 5 H29 #22 5 H39 #23 5 H2 #24 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000
C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000
C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000
N2 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000
H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000
H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.331 CL1 #2 -0.177 C1 #3 0.054 C2 #4 0.201
C3 #5 0.100 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150
C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.230 N1 #12 0.836
N2 #13 -0.600 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150
H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150
H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 31.37987
Bond Stretching 3.29036
Angle Bending 12.57640
Out-of-Plane Bending -0.16775
Stretch-Bend -0.81813
Bond Torsion
Rotatable Bonds 11.30761
Ring Bonds 0.07932
Total Torsion 11.38692
Nonbonded
vdW Repulsion 57.20078
vdW Attraction -29.53197
Net vdW 27.66881
Electrostatic -22.55676
RMS gradient = 2.41E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #4 15 2 0 1.785 1.720 0.065 1.036 3.896
S1 #1 C9 #11 15 1 0 1.811 1.805 0.006 0.007 2.893
CL1 #2 C4 #6 12 37 0 1.732 1.721 0.011 0.031 3.378
C1 #3 C2 #4 2 2 0 1.348 1.333 0.015 0.157 9.505
C1 #3 N1 #12 2 45 0 1.439 1.430 0.009 0.028 4.725
C1 #3 H1 #16 2 5 0 1.080 1.083 -0.003 0.004 5.170
C2 #4 N2 #13 2 40 0 1.390 1.370 0.020 0.165 6.110
C3 #5 C4 #6 37 37 0 1.413 1.374 0.039 0.562 5.573
C3 #5 C8 #10 37 37 0 1.401 1.374 0.027 0.285 5.573
C3 #5 N2 #13 37 40 0 1.419 1.398 0.021 0.186 6.168
C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.227 5.573
C5 #7 C6 #8 37 37 0 1.392 1.374 0.018 0.124 5.573
C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306
C6 #8 C7 #9 37 37 0 1.392 1.374 0.018 0.122 5.573
C6 #8 H6 #18 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #9 C8 #10 37 37 0 1.400 1.374 0.026 0.258 5.573
C7 #9 H7 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C8 #10 H8 #20 37 5 0 1.085 1.084 0.001 0.001 5.306
C9 #11 H19 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C9 #11 H29 #22 1 5 0 1.094 1.093 0.001 0.000 4.766
C9 #11 H39 #23 1 5 0 1.093 1.093 0.000 0.000 4.766
N1 #12 O1 #14 45 32 0 1.239 1.233 0.006 0.021 9.420
N1 #12 O2 #15 45 32 0 1.237 1.233 0.004 0.011 9.420
N2 #13 H2 #24 40 28 0 1.029 1.018 0.011 0.055 6.576
TOTAL BOND STRAIN ENERGY = 3.2904
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C9 2 15 1 0 99.958 97.853 2.105 0.126 1.321
C2 C1 #3 N1 2 2 45 0 122.611 109.231 13.380 4.248 1.194
C2 C1 #3 H1 2 2 5 0 126.986 121.004 5.982 0.402 0.535
N1 C1 #3 H1 45 2 5 0 110.400 107.774 2.626 0.108 0.728
S1 C2 #4 C1 15 2 2 0 111.796 121.553 -9.757 2.075 0.931
S1 C2 #4 N2 15 2 40 0 122.653 128.924 -6.271 0.805 0.895
C1 C2 #4 N2 2 2 40 0 125.392 126.830 -1.438 0.035 0.773
C4 C3 #5 C8 37 37 37 0 117.352 119.977 -2.625 0.103 0.669
C4 C3 #5 N2 37 37 40 0 119.317 121.633 -2.316 0.125 1.045
C8 C3 #5 N2 37 37 40 0 123.273 121.633 1.640 0.061 1.045
CL1 C4 #6 C3 12 37 37 0 120.708 118.495 2.213 0.100 0.950
CL1 C4 #6 C5 12 37 37 0 117.767 118.495 -0.728 0.011 0.950
C3 C4 #6 C5 37 37 37 0 121.525 119.977 1.548 0.035 0.669
C4 C5 #7 C6 37 37 37 0 119.868 119.977 -0.109 0.000 0.669
C4 C5 #7 H5 37 37 5 0 120.426 120.571 -0.145 0.000 0.563
C6 C5 #7 H5 37 37 5 0 119.706 120.571 -0.865 0.009 0.563
C5 C6 #8 C7 37 37 37 0 119.652 119.977 -0.325 0.002 0.669
C5 C6 #8 H6 37 37 5 0 120.166 120.571 -0.405 0.002 0.563
C7 C6 #8 H6 37 37 5 0 120.181 120.571 -0.390 0.002 0.563
C6 C7 #9 C8 37 37 37 0 120.382 119.977 0.405 0.002 0.669
C6 C7 #9 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563
C8 C7 #9 H7 37 37 5 0 119.678 120.571 -0.893 0.010 0.563
C3 C8 #10 C7 37 37 37 0 121.219 119.977 1.242 0.022 0.669
C3 C8 #10 H8 37 37 5 0 121.146 120.571 0.575 0.004 0.563
C7 C8 #10 H8 37 37 5 0 117.612 120.571 -2.959 0.110 0.563
S1 C9 #11 H19 15 1 5 0 108.949 109.609 -0.660 0.006 0.576
S1 C9 #11 H29 15 1 5 0 110.620 109.609 1.011 0.013 0.576
S1 C9 #11 H39 15 1 5 0 111.169 109.609 1.560 0.030 0.576
H19 C9 #11 H29 5 1 5 0 108.399 108.836 -0.437 0.002 0.516
H19 C9 #11 H39 5 1 5 0 108.164 108.836 -0.672 0.005 0.516
H29 C9 #11 H39 5 1 5 0 109.463 108.836 0.627 0.004 0.516
C1 N1 #12 O1 2 45 32 0 119.447 118.082 1.365 0.052 1.294
C1 N1 #12 O2 2 45 32 0 115.645 118.082 -2.437 0.171 1.294
O1 N1 #12 O2 32 45 32 0 124.902 128.036 -3.134 0.323 1.467
C2 N2 #13 C3 2 40 37 0 129.810 117.022 12.788 3.425 1.049
C2 N2 #13 H2 2 40 28 0 113.897 111.053 2.844 0.133 0.767
C3 N2 #13 H2 37 40 28 0 109.658 110.288 -0.630 0.006 0.662
TOTAL ANGLE STRAIN ENERGY = 12.5764
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C9 2 15 1 0 99.958 2.105 0.065 0.103 0.300
C9 S1 #1 C2 1 15 2 0 99.958 2.105 0.006 0.009 0.300
C2 C1 #3 N1 2 2 45 0 122.611 13.380 0.015 0.155 0.300
N1 C1 #3 C2 45 2 2 0 122.611 13.380 0.009 0.093 0.300
C2 C1 #3 H1 2 2 5 0 126.986 5.982 0.015 0.048 0.207
H1 C1 #3 C2 5 2 2 0 126.986 5.982 -0.003 -0.007 0.157
N1 C1 #3 H1 45 2 5 0 110.400 2.626 0.009 0.018 0.300
H1 C1 #3 N1 5 2 45 0 110.400 2.626 -0.003 -0.002 0.100
S1 C2 #4 C1 15 2 2 0 111.796 -9.757 0.065 -0.794 0.500
C1 C2 #4 S1 2 2 15 0 111.796 -9.757 0.015 -0.113 0.300
S1 C2 #4 N2 15 2 40 0 122.653 -6.271 0.065 -0.510 0.500
N2 C2 #4 S1 40 2 15 0 122.653 -6.271 0.020 -0.093 0.300
C1 C2 #4 N2 2 2 40 0 125.392 -1.438 0.015 -0.016 0.289
N2 C2 #4 C1 40 2 2 0 125.392 -1.438 0.020 -0.028 0.390
C4 C3 #5 C8 37 37 37 0 117.352 -2.625 0.039 0.105 -0.411
C8 C3 #5 C4 37 37 37 0 117.352 -2.625 0.027 0.074 -0.411
C4 C3 #5 N2 37 37 40 0 119.317 -2.316 0.039 -0.097 0.429
N2 C3 #5 C4 40 37 37 0 119.317 -2.316 0.021 -0.110 0.901
C8 C3 #5 N2 37 37 40 0 123.273 1.640 0.027 0.048 0.429
N2 C3 #5 C8 40 37 37 0 123.273 1.640 0.021 0.078 0.901
CL1 C4 #6 C3 12 37 37 0 120.708 2.213 0.011 0.032 0.500
C3 C4 #6 CL1 37 37 12 0 120.708 2.213 0.039 0.065 0.300
CL1 C4 #6 C5 12 37 37 0 117.767 -0.728 0.011 -0.010 0.500
C5 C4 #6 CL1 37 37 12 0 117.767 -0.728 0.024 -0.013 0.300
C3 C4 #6 C5 37 37 37 0 121.525 1.548 0.039 -0.062 -0.411
C5 C4 #6 C3 37 37 37 0 121.525 1.548 0.024 -0.039 -0.411
C4 C5 #7 C6 37 37 37 0 119.868 -0.109 0.024 0.003 -0.411
C6 C5 #7 C4 37 37 37 0 119.868 -0.109 0.018 0.002 -0.411
C4 C5 #7 H5 37 37 5 0 120.426 -0.145 0.024 -0.002 0.250
H5 C5 #7 C4 5 37 37 0 120.426 -0.145 0.003 0.000 0.279
C6 C5 #7 H5 37 37 5 0 119.706 -0.865 0.018 -0.010 0.250
H5 C5 #7 C6 5 37 37 0 119.706 -0.865 0.003 -0.002 0.279
C5 C6 #8 C7 37 37 37 0 119.652 -0.325 0.018 0.006 -0.411
C7 C6 #8 C5 37 37 37 0 119.652 -0.325 0.018 0.006 -0.411
C5 C6 #8 H6 37 37 5 0 120.166 -0.405 0.018 -0.005 0.250
H6 C6 #8 C5 5 37 37 0 120.166 -0.405 0.003 -0.001 0.279
C7 C6 #8 H6 37 37 5 0 120.181 -0.390 0.018 -0.004 0.250
H6 C6 #8 C7 5 37 37 0 120.181 -0.390 0.003 -0.001 0.279
C6 C7 #9 C8 37 37 37 0 120.382 0.405 0.018 -0.007 -0.411
C8 C7 #9 C6 37 37 37 0 120.382 0.405 0.026 -0.011 -0.411
C6 C7 #9 H7 37 37 5 0 119.940 -0.631 0.018 -0.007 0.250
H7 C7 #9 C6 5 37 37 0 119.940 -0.631 0.004 -0.002 0.279
C8 C7 #9 H7 37 37 5 0 119.678 -0.893 0.026 -0.015 0.250
H7 C7 #9 C8 5 37 37 0 119.678 -0.893 0.004 -0.002 0.279
C3 C8 #10 C7 37 37 37 0 121.219 1.242 0.027 -0.035 -0.411
C7 C8 #10 C3 37 37 37 0 121.219 1.242 0.026 -0.033 -0.411
C3 C8 #10 H8 37 37 5 0 121.146 0.575 0.027 0.010 0.250
H8 C8 #10 C3 5 37 37 0 121.146 0.575 0.001 0.001 0.279
C7 C8 #10 H8 37 37 5 0 117.612 -2.959 0.026 -0.048 0.250
H8 C8 #10 C7 5 37 37 0 117.612 -2.959 0.001 -0.003 0.279
S1 C9 #11 H19 15 1 5 0 108.949 -0.660 0.006 -0.002 0.255
H19 C9 #11 S1 5 1 15 0 108.949 -0.660 0.000 0.000 0.018
S1 C9 #11 H29 15 1 5 0 110.620 1.011 0.006 0.004 0.255
H29 C9 #11 S1 5 1 15 0 110.620 1.011 0.001 0.000 0.018
S1 C9 #11 H39 15 1 5 0 111.169 1.560 0.006 0.006 0.255
H39 C9 #11 S1 5 1 15 0 111.169 1.560 0.000 0.000 0.018
H19 C9 #11 H29 5 1 5 0 108.399 -0.437 0.000 0.000 0.115
H29 C9 #11 H19 5 1 5 0 108.399 -0.437 0.001 0.000 0.115
H19 C9 #11 H39 5 1 5 0 108.164 -0.672 0.000 0.000 0.115
H39 C9 #11 H19 5 1 5 0 108.164 -0.672 0.000 0.000 0.115
H29 C9 #11 H39 5 1 5 0 109.463 0.627 0.001 0.000 0.115
H39 C9 #11 H29 5 1 5 0 109.463 0.627 0.000 0.000 0.115
C1 N1 #12 O1 2 45 32 0 119.447 1.365 0.009 0.009 0.300
O1 N1 #12 C1 32 45 2 0 119.447 1.365 0.006 0.006 0.300
C1 N1 #12 O2 2 45 32 0 115.645 -2.437 0.009 -0.017 0.300
O2 N1 #12 C1 32 45 2 0 115.645 -2.437 0.004 -0.007 0.300
O1 N1 #12 O2 32 45 32 0 124.902 -3.134 0.006 -0.013 0.300
O2 N1 #12 O1 32 45 32 0 124.902 -3.134 0.004 -0.009 0.300
C2 N2 #13 C3 2 40 37 0 129.810 12.788 0.020 0.190 0.300
C3 N2 #13 C2 37 40 2 0 129.810 12.788 0.021 0.201 0.300
C2 N2 #13 H2 2 40 28 0 113.897 2.844 0.020 0.048 0.342
H2 N2 #13 C2 28 40 2 0 113.897 2.844 0.011 0.012 0.156
C3 N2 #13 H2 37 40 28 0 109.658 -0.630 0.021 -0.014 0.423
H2 N2 #13 C3 28 40 37 0 109.658 -0.630 0.011 -0.003 0.186
TOTAL STRETCH-BEND STRAIN ENERGY = -0.8181
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 N1 H1 #16 2 2 45 5 0.522 0.000 0.020
C2 C1 H1 N1 #12 2 2 5 45 -0.550 0.000 0.020
N1 C1 H1 C2 #4 45 2 5 2 0.469 0.000 0.020
S1 C2 C1 N2 #13 15 2 2 40 3.675 0.006 0.020
S1 C2 N2 C1 #3 15 2 40 2 -4.053 0.007 0.020
C1 C2 N2 S1 #1 2 2 40 15 4.187 0.008 0.020
C4 C3 C8 N2 #13 37 37 37 40 2.323 0.005 0.046
C4 C3 N2 C8 #10 37 37 40 37 -2.366 0.006 0.046
C8 C3 N2 C4 #6 37 37 40 37 2.468 0.006 0.046
CL1 C4 C3 C5 #7 12 37 37 37 0.081 0.000 0.035
CL1 C4 C5 C3 #5 12 37 37 37 -0.079 0.000 0.035
C3 C4 C5 CL1 #2 37 37 37 12 0.081 0.000 0.035
C4 C5 C6 H5 #17 37 37 37 5 -0.080 0.000 0.015
C4 C5 H5 C6 #8 37 37 5 37 0.080 0.000 0.015
C6 C5 H5 C4 #6 37 37 5 37 -0.079 0.000 0.015
C5 C6 C7 H6 #18 37 37 37 5 0.112 0.000 0.015
C5 C6 H6 C7 #9 37 37 5 37 -0.113 0.000 0.015
C7 C6 H6 C5 #7 37 37 5 37 0.113 0.000 0.015
C6 C7 C8 H7 #19 37 37 37 5 0.178 0.000 0.015
C6 C7 H7 C8 #10 37 37 5 37 -0.177 0.000 0.015
C8 C7 H7 C6 #8 37 37 5 37 0.177 0.000 0.015
C3 C8 C7 H8 #20 37 37 37 5 -1.519 0.001 0.015
C3 C8 H8 C7 #9 37 37 5 37 1.517 0.001 0.015
C7 C8 H8 C3 #5 37 37 5 37 -1.466 0.001 0.015
C1 N1 O1 O2 #15 2 45 32 32 -0.768 0.002 0.150
C1 N1 O2 O1 #14 2 45 32 32 0.742 0.002 0.150
O1 N1 O2 C1 #3 32 45 32 2 -0.815 0.002 0.150
C2 N2 C3 H2 #24 2 40 37 28 28.956 -0.092 -0.005
C2 N2 H2 C3 #5 2 40 28 37 -24.002 -0.063 -0.005
C3 N2 H2 C2 #4 37 40 28 2 23.261 -0.059 -0.005
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1677
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #4 C1 #3 N1 15 2 2 45 0 -177.363 0.025 0.000 12.000 0.000
S1 C2 #4 C1 #3 H1 15 2 2 5 0 3.290 0.040 0.000 12.000 0.000
S1 C2 #4 N2 #13 C3 15 2 40 37 0 -47.030 1.981 0.000 3.700 0.000
S1 C2 #4 N2 #13 H2 15 2 40 28 0 164.943 0.250 0.000 3.700 0.000
CL1 C4 #6 C3 #5 C8 12 37 37 37 0 179.584 0.000 0.000 7.000 0.000
CL1 C4 #6 C3 #5 N2 12 37 37 40 0 2.249 0.011 0.000 7.000 0.000
CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.798 0.000 0.000 7.000 0.000
CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.110 0.000 0.000 7.000 0.000
C1 C2 #4 S1 #1 C9 2 2 15 1 0 129.794 0.840 0.000 1.423 0.000
C1 C2 #4 N2 #13 C3 2 2 40 37 0 137.944 1.660 0.000 3.700 0.000
C1 C2 #4 N2 #13 H2 2 2 40 28 0 -10.083 -0.379 0.000 3.756 -0.530
C2 S1 #1 C9 #11 H19 2 15 1 5 0 -172.262 0.016 0.000 0.000 0.400
C2 S1 #1 C9 #11 H29 2 15 1 5 0 -53.202 0.013 0.000 0.000 0.400
C2 S1 #1 C9 #11 H39 2 15 1 5 0 68.633 0.020 0.000 0.000 0.400
C2 C1 #3 N1 #12 O1 2 2 45 32 0 6.959 0.032 0.000 2.212 0.000
C2 C1 #3 N1 #12 O2 2 2 45 32 0 -173.893 0.025 0.000 2.212 0.000
C2 N2 #13 C3 #5 C4 2 40 37 37 0 171.257 0.092 0.000 4.000 0.000
C2 N2 #13 C3 #5 C8 2 40 37 37 0 -5.913 0.042 0.000 4.000 0.000
C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000
C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.798 0.000 0.000 7.000 0.000
C3 C8 #10 C7 #9 C6 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000
C3 C8 #10 C7 #9 H7 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000
C4 C3 #5 C8 #10 C7 37 37 37 37 0 0.529 0.001 0.000 7.000 0.000
C4 C3 #5 C8 #10 H8 37 37 37 5 0 178.755 0.003 0.000 7.000 0.000
C4 C3 #5 N2 #13 H2 37 37 40 28 0 -39.681 2.567 0.715 2.628 3.355
C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.080 0.000 0.000 7.000 0.000
C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000
C5 C4 #6 C3 #5 C8 37 37 37 37 0 -0.510 0.001 0.000 7.000 0.000
C5 C4 #6 C3 #5 N2 37 37 37 40 0 -177.846 0.010 0.000 7.000 0.000
C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.100 0.000 0.000 7.000 0.000
C5 C6 #8 C7 #9 H7 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000
C6 C7 #9 C8 #10 H8 37 37 37 5 0 -178.623 0.004 0.000 7.000 0.000
C7 C6 #8 C5 #7 H5 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000
C7 C8 #10 C3 #5 N2 37 37 37 40 0 177.751 0.011 0.000 7.000 0.000
C8 C3 #5 N2 #13 H2 37 37 40 28 0 143.150 3.283 0.715 2.628 3.355
C8 C7 #9 C6 #8 H6 37 37 37 5 0 179.970 0.000 0.000 7.000 0.000
C9 S1 #1 C2 #4 N2 1 15 2 40 0 -45.840 0.732 0.000 1.423 0.000
N1 C1 #3 C2 #4 N2 45 2 2 40 0 -1.873 0.013 0.000 12.000 0.000
N2 C2 #4 C1 #3 H1 40 2 2 5 0 178.780 0.005 0.000 12.000 0.000
N2 C3 #5 C8 #10 H8 40 37 37 5 0 -4.024 0.034 0.000 7.000 0.000
O1 N1 #12 C1 #3 H1 32 45 2 5 0 -173.598 0.028 0.000 2.225 0.000
O2 N1 #12 C1 #3 H1 32 45 2 5 0 5.550 0.021 0.000 2.225 0.000
H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.142 0.000 0.000 7.000 0.000
H6 C6 #8 C7 #9 H7 5 37 37 5 0 0.176 0.000 0.000 7.000 0.000
H7 C7 #9 C8 #10 H8 5 37 37 5 0 1.172 0.003 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 11.3869
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
16.420 27.669 57.201 -29.532 -22.557 11.308
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #4 CL1 #2 4.354 -0.125 0.072 -0.197 -2.683 4.142 0.136
C3 #5 S1 #1 3.442 0.742 1.851 -1.110 -2.361 4.286 0.134
C3 #5 C1 #3 3.695 0.016 0.324 -0.309 0.362 4.193 0.068
C4 #6 S1 #1 4.732 -0.103 0.037 -0.140 -4.069 4.286 0.134
C4 #6 C1 #3 4.845 -0.042 0.010 -0.052 0.653 4.193 0.068
C4 #6 C2 #4 3.776 -0.018 0.250 -0.268 2.316 4.193 0.068
C6 #8 CL1 #2 3.989 -0.129 0.220 -0.349 1.637 4.142 0.136
C6 #8 C3 #5 2.830 3.498 5.207 -1.710 -1.297 4.193 0.068
C7 #9 S1 #1 4.659 -0.109 0.045 -0.155 3.501 4.286 0.134
C7 #9 CL1 #2 4.508 -0.111 0.045 -0.156 1.934 4.142 0.136
C7 #9 C2 #4 4.477 -0.059 0.029 -0.088 -2.212 4.193 0.068
C7 #9 C4 #6 2.777 4.214 6.143 -1.929 -2.339 4.193 0.068
C8 #10 S1 #1 3.410 0.874 2.053 -1.180 4.766 4.286 0.134
C8 #10 CL1 #2 4.016 -0.132 0.202 -0.334 1.626 4.142 0.136
C8 #10 C1 #3 4.249 -0.067 0.057 -0.124 -0.630 4.193 0.068
C8 #10 C2 #4 3.081 1.368 2.363 -0.995 -2.398 4.193 0.068
C8 #10 C5 #7 2.788 4.048 5.927 -1.879 1.974 4.193 0.068
C9 #11 C1 #3 3.789 -0.048 0.166 -0.214 0.812 4.075 0.067
C9 #11 C3 #5 3.587 0.018 0.323 -0.305 2.100 4.075 0.067
C9 #11 C4 #6 4.501 -0.051 0.018 -0.069 2.971 4.075 0.067
C9 #11 C8 #10 3.811 -0.051 0.154 -0.206 -2.967 4.075 0.067
N1 #12 S1 #1 3.999 -0.118 0.261 -0.379 -17.011 4.215 0.134
N1 #12 C3 #5 4.177 -0.068 0.057 -0.126 6.565 4.115 0.069
N2 #13 CL1 #2 3.003 2.106 3.876 -1.770 8.662 3.995 0.139
N2 #13 C5 #7 3.736 -0.042 0.190 -0.232 5.920 4.055 0.068
N2 #13 C6 #8 4.248 -0.063 0.037 -0.100 6.954 4.055 0.068
N2 #13 C7 #9 3.758 -0.046 0.177 -0.223 5.887 4.055 0.068
N2 #13 C9 #11 3.123 0.435 1.040 -0.605 -10.832 3.914 0.070
N2 #13 N1 #12 2.930 1.337 2.348 -1.011 -41.898 3.962 0.072
O1 #14 S1 #1 4.535 -0.089 0.030 -0.119 12.467 4.075 0.120
O1 #14 CL1 #2 4.056 -0.126 0.078 -0.204 7.443 3.888 0.135
O1 #14 C2 #4 2.779 2.188 3.446 -1.258 -9.203 3.955 0.064
O1 #14 C3 #5 3.737 -0.055 0.132 -0.186 -4.559 3.955 0.064
O1 #14 C4 #6 4.326 -0.051 0.020 -0.071 -6.985 3.955 0.064
O1 #14 N2 #13 2.631 2.607 4.070 -1.462 38.638 3.767 0.072
O2 #15 S1 #1 4.849 -0.064 0.012 -0.076 11.666 4.075 0.120
O2 #15 C2 #4 3.514 0.002 0.279 -0.278 -7.304 3.955 0.064
O2 #15 N2 #13 4.155 -0.056 0.020 -0.076 24.639 3.767 0.072
H1 #16 S1 #1 2.778 1.412 2.248 -0.836 -4.373 3.929 0.044
H1 #16 N2 #13 3.441 -0.028 0.046 -0.075 -6.421 3.563 0.030
H1 #16 O1 #14 3.199 -0.030 0.066 -0.096 -5.978 3.368 0.034
H1 #16 O2 #15 2.355 1.230 1.923 -0.693 -8.076 3.368 0.034
H5 #17 CL1 #2 2.819 0.693 1.318 -0.625 -2.304 3.713 0.053
H5 #17 C3 #5 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025
H5 #17 C7 #9 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H5 #17 C8 #10 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H6 #18 C3 #5 3.917 -0.024 0.016 -0.040 1.256 3.793 0.025
H6 #18 C4 #6 3.402 -0.005 0.095 -0.100 1.915 3.793 0.025
H6 #18 C8 #10 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025
H6 #18 H5 #17 2.477 0.056 0.196 -0.140 2.218 2.970 0.022
H7 #19 C3 #5 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025
H7 #19 C4 #6 3.865 -0.024 0.019 -0.043 2.252 3.793 0.025
H7 #19 C5 #7 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025
H7 #19 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022
H8 #20 S1 #1 2.826 1.161 1.910 -0.749 -5.733 3.929 0.044
H8 #20 C1 #3 3.892 -0.024 0.018 -0.042 0.687 3.793 0.025
H8 #20 C2 #4 2.834 0.403 0.727 -0.325 3.472 3.793 0.025
H8 #20 C4 #6 3.405 -0.005 0.094 -0.099 1.914 3.793 0.025
H8 #20 C5 #7 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025
H8 #20 C6 #8 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025
H8 #20 C9 #11 3.659 -0.028 0.023 -0.050 3.089 3.599 0.028
H8 #20 N2 #13 2.754 0.305 0.620 -0.315 -7.993 3.563 0.030
H8 #20 H7 #19 2.442 0.077 0.230 -0.154 2.249 2.970 0.022
H19 #21 C2 #4 3.726 -0.024 0.031 -0.055 0.000 3.793 0.025
H29 #22 C1 #3 3.701 -0.024 0.034 -0.058 0.000 3.793 0.025
H29 #22 C2 #4 2.873 0.335 0.632 -0.297 0.000 3.793 0.025
H29 #22 C3 #5 3.939 -0.023 0.015 -0.038 0.000 3.793 0.025
H29 #22 N2 #13 3.194 -0.005 0.116 -0.121 0.000 3.563 0.030
H39 #23 C2 #4 3.024 0.155 0.369 -0.214 0.000 3.793 0.025
H39 #23 C3 #5 2.979 0.198 0.434 -0.236 0.000 3.793 0.025
H39 #23 C4 #6 3.706 -0.024 0.033 -0.057 0.000 3.793 0.025
H39 #23 C7 #9 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025
H39 #23 C8 #10 3.186 0.053 0.206 -0.153 0.000 3.793 0.025
H39 #23 N2 #13 2.922 0.111 0.327 -0.216 0.000 3.563 0.030
H2 #24 CL1 #2 2.607 -0.032 0.046 -0.078 -8.849 2.681 0.032
H2 #24 C1 #3 2.598 0.383 0.742 -0.360 2.046 3.403 0.031
H2 #24 C4 #6 2.580 0.423 0.800 -0.377 6.705 3.403 0.031
H2 #24 C8 #10 3.248 -0.028 0.057 -0.085 -4.531 3.403 0.031
H2 #24 N1 #12 2.552 0.377 0.749 -0.372 42.661 3.321 0.034
H2 #24 O1 #14 1.868 0.295 0.537 -0.242 -36.003 2.494 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1-PHENYLSULFONYL-PYRROLE 981051411
New Structure Name/Conformational Index: DUPTAJ
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 1
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 C5B
C5 #5 C5A S6 #6 SO2N O7 #7 O2S O8 #8 O2S
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB
C13 #13 CB C14 #14 CB H2 #15 HC H3 #16 HC
H4 #17 HC H5 #18 HC H10 #19 HC H11 #20 HC
H12 #21 HC H13 #22 HC H14 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 64
C5 #5 63 S6 #6 18 O7 #7 32 O8 #8 32
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37
C13 #13 37 C14 #14 37 H2 #15 5 H3 #16 5
H4 #17 5 H5 #18 5 H10 #19 5 H11 #20 5
H12 #21 5 H13 #22 5 H14 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 S6 #6 0.000 O7 #7 0.000 O8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000
H4 #17 0.000 H5 #18 0.000 H10 #19 0.000 H11 #20 0.000
H12 #21 0.000 H13 #22 0.000 H14 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 0.317 C2 #2 -0.302 C3 #3 -0.150 C4 #4 -0.150
C5 #5 -0.302 S6 #6 1.295 O7 #7 -0.650 O8 #8 -0.650
C9 #9 -0.009 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150
C13 #13 -0.150 C14 #14 -0.150 H2 #15 0.150 H3 #16 0.150
H4 #17 0.150 H5 #18 0.150 H10 #19 0.150 H11 #20 0.150
H12 #21 0.150 H13 #22 0.150 H14 #23 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 113.43680
Bond Stretching 1.25562
Angle Bending 6.64220
Out-of-Plane Bending 0.10151
Stretch-Bend 0.48314
Bond Torsion
Rotatable Bonds -2.71450
Ring Bonds 0.31949
Total Torsion -2.39501
Nonbonded
vdW Repulsion 38.15341
vdW Attraction -21.60694
Net vdW 16.54647
Electrostatic 90.80288
RMS gradient = 2.81E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 39 63 0 1.371 1.364 0.007 0.020 6.301
N1 #1 C5 #5 39 63 0 1.371 1.364 0.007 0.021 6.301
N1 #1 S6 #6 39 18 0 1.702 1.693 0.009 0.020 3.504
C2 #2 C3 #3 63 64 0 1.380 1.377 0.003 0.004 7.118
C2 #2 H2 #15 63 5 0 1.083 1.080 0.003 0.003 5.531
C3 #3 C4 #4 64 64 0 1.420 1.418 0.002 0.001 4.313
C3 #3 H3 #16 64 5 0 1.083 1.080 0.003 0.004 5.506
C4 #4 C5 #5 64 63 0 1.380 1.377 0.003 0.004 7.118
C4 #4 H4 #17 64 5 0 1.083 1.080 0.003 0.004 5.506
C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.003 5.531
S6 #6 O7 #7 18 32 0 1.451 1.450 0.001 0.001 10.748
S6 #6 O8 #8 18 32 0 1.451 1.450 0.001 0.000 10.748
S6 #6 C9 #9 18 37 0 1.771 1.770 0.001 0.000 3.281
C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.223 5.573
C9 #9 C14 #14 37 37 0 1.398 1.374 0.024 0.222 5.573
C10 #10 C11 #11 37 37 0 1.395 1.374 0.021 0.163 5.573
C10 #10 H10 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.186 5.573
C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.005 5.306
C12 #12 C13 #13 37 37 0 1.396 1.374 0.022 0.185 5.573
C12 #12 H12 #21 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.164 5.573
C13 #13 H13 #22 37 5 0 1.088 1.084 0.004 0.005 5.306
C14 #14 H14 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
TOTAL BOND STRAIN ENERGY = 1.2556
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 63 39 63 0 110.455 109.599 0.856 0.018 1.152
C2 N1 #1 S6 63 39 18 0 124.405 117.061 7.344 1.243 1.108
C5 N1 #1 S6 63 39 18 0 124.401 117.061 7.340 1.241 1.108
N1 C2 #2 C3 39 63 64 0 107.192 107.255 -0.063 0.000 0.813
N1 C2 #2 H2 39 63 5 0 121.445 121.127 0.318 0.001 0.617
C3 C2 #2 H2 64 63 5 0 131.354 131.721 -0.367 0.002 0.577
C2 C3 #3 C4 63 64 64 0 107.543 108.239 -0.696 0.009 0.866
C2 C3 #3 H3 63 64 5 0 125.719 126.170 -0.451 0.002 0.501
C4 C3 #3 H3 64 64 5 0 126.735 127.405 -0.670 0.005 0.546
C3 C4 #4 C5 64 64 63 0 107.547 108.239 -0.692 0.009 0.866
C3 C4 #4 H4 64 64 5 0 126.728 127.405 -0.677 0.006 0.546
C5 C4 #4 H4 63 64 5 0 125.723 126.170 -0.447 0.002 0.501
N1 C5 #5 C4 39 63 64 0 107.189 107.255 -0.066 0.000 0.813
N1 C5 #5 H5 39 63 5 0 121.450 121.127 0.323 0.001 0.617
C4 C5 #5 H5 64 63 5 0 131.351 131.721 -0.370 0.002 0.577
N1 S6 #6 O7 39 18 32 0 105.849 101.600 4.249 0.693 1.804
N1 S6 #6 O8 39 18 32 0 105.845 101.600 4.245 0.692 1.804
N1 S6 #6 C9 39 18 37 0 103.220 99.854 3.366 0.341 1.404
O7 S6 #6 O8 32 18 32 0 122.319 120.924 1.395 0.066 1.569
O7 S6 #6 C9 32 18 37 0 108.943 105.280 3.663 0.429 1.497
O8 S6 #6 C9 32 18 37 0 108.945 105.280 3.665 0.430 1.497
S6 C9 #9 C10 18 37 37 0 119.603 113.991 5.612 0.683 1.029
S6 C9 #9 C14 18 37 37 0 119.607 113.991 5.616 0.684 1.029
C10 C9 #9 C14 37 37 37 0 120.779 119.977 0.802 0.009 0.669
C9 C10 #10 C11 37 37 37 0 119.407 119.977 -0.570 0.005 0.669
C9 C10 #10 H10 37 37 5 0 121.048 120.571 0.477 0.003 0.563
C11 C10 #10 H10 37 37 5 0 119.544 120.571 -1.027 0.013 0.563
C10 C11 #11 C12 37 37 37 0 120.057 119.977 0.080 0.000 0.669
C10 C11 #11 H11 37 37 5 0 120.035 120.571 -0.536 0.004 0.563
C12 C11 #11 H11 37 37 5 0 119.907 120.571 -0.664 0.005 0.563
C11 C12 #12 C13 37 37 37 0 120.285 119.977 0.308 0.001 0.669
C11 C12 #12 H12 37 37 5 0 119.859 120.571 -0.712 0.006 0.563
C13 C12 #12 H12 37 37 5 0 119.855 120.571 -0.716 0.006 0.563
C12 C13 #13 C14 37 37 37 0 120.057 119.977 0.080 0.000 0.669
C12 C13 #13 H13 37 37 5 0 119.910 120.571 -0.661 0.005 0.563
C14 C13 #13 H13 37 37 5 0 120.032 120.571 -0.539 0.004 0.563
C9 C14 #14 C13 37 37 37 0 119.407 119.977 -0.570 0.005 0.669
C9 C14 #14 H14 37 37 5 0 121.046 120.571 0.475 0.003 0.563
C13 C14 #14 H14 37 37 5 0 119.546 120.571 -1.025 0.013 0.563
TOTAL ANGLE STRAIN ENERGY = 6.6422
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C5 63 39 63 0 110.455 0.856 0.007 0.007 0.469
C5 N1 #1 C2 63 39 63 0 110.455 0.856 0.007 0.007 0.469
C2 N1 #1 S6 63 39 18 0 124.405 7.344 0.007 0.037 0.300
S6 N1 #1 C2 18 39 63 0 124.405 7.344 0.009 0.082 0.500
C5 N1 #1 S6 63 39 18 0 124.401 7.340 0.007 0.038 0.300
S6 N1 #1 C5 18 39 63 0 124.401 7.340 0.009 0.082 0.500
N1 C2 #2 C3 39 63 64 0 107.192 -0.063 0.007 0.000 0.422
C3 C2 #2 N1 64 63 39 0 107.192 -0.063 0.003 0.000 0.409
N1 C2 #2 H2 39 63 5 0 121.445 0.318 0.007 0.004 0.654
H2 C2 #2 N1 5 63 39 0 121.445 0.318 0.003 0.000 0.009
C3 C2 #2 H2 64 63 5 0 131.354 -0.367 0.003 -0.001 0.370
H2 C2 #2 C3 5 63 64 0 131.354 -0.367 0.003 0.000 0.055
C2 C3 #3 C4 63 64 64 0 107.543 -0.696 0.003 -0.001 0.206
C4 C3 #3 C2 64 64 63 0 107.543 -0.696 0.002 0.000 0.030
C2 C3 #3 H3 63 64 5 0 125.719 -0.451 0.003 -0.001 0.345
H3 C3 #3 C2 5 64 63 0 125.719 -0.451 0.003 0.000 0.086
C4 C3 #3 H3 64 64 5 0 126.735 -0.670 0.002 -0.001 0.369
H3 C3 #3 C4 5 64 64 0 126.735 -0.670 0.003 0.000 0.085
C3 C4 #4 C5 64 64 63 0 107.547 -0.692 0.002 0.000 0.030
C5 C4 #4 C3 63 64 64 0 107.547 -0.692 0.003 -0.001 0.206
C3 C4 #4 H4 64 64 5 0 126.728 -0.677 0.002 -0.001 0.369
H4 C4 #4 C3 5 64 64 0 126.728 -0.677 0.003 0.000 0.085
C5 C4 #4 H4 63 64 5 0 125.723 -0.447 0.003 -0.001 0.345
H4 C4 #4 C5 5 64 63 0 125.723 -0.447 0.003 0.000 0.086
N1 C5 #5 C4 39 63 64 0 107.189 -0.066 0.007 0.000 0.422
C4 C5 #5 N1 64 63 39 0 107.189 -0.066 0.003 0.000 0.409
N1 C5 #5 H5 39 63 5 0 121.450 0.323 0.007 0.004 0.654
H5 C5 #5 N1 5 63 39 0 121.450 0.323 0.003 0.000 0.009
C4 C5 #5 H5 64 63 5 0 131.351 -0.370 0.003 -0.001 0.370
H5 C5 #5 C4 5 63 64 0 131.351 -0.370 0.003 0.000 0.055
N1 S6 #6 O7 39 18 32 0 105.849 4.249 0.009 0.029 0.300
O7 S6 #6 N1 32 18 39 0 105.849 4.249 0.001 0.003 0.300
N1 S6 #6 O8 39 18 32 0 105.845 4.245 0.009 0.029 0.300
O8 S6 #6 N1 32 18 39 0 105.845 4.245 0.001 0.003 0.300
N1 S6 #6 C9 39 18 37 0 103.220 3.366 0.009 0.023 0.300
C9 S6 #6 N1 37 18 39 0 103.220 3.366 0.001 0.003 0.300
O7 S6 #6 O8 32 18 32 0 122.319 1.395 0.001 0.001 0.404
O8 S6 #6 O7 32 18 32 0 122.319 1.395 0.001 0.001 0.404
O7 S6 #6 C9 32 18 37 0 108.943 3.663 0.001 0.002 0.300
C9 S6 #6 O7 37 18 32 0 108.943 3.663 0.001 0.003 0.300
O8 S6 #6 C9 32 18 37 0 108.945 3.665 0.001 0.002 0.300
C9 S6 #6 O8 37 18 32 0 108.945 3.665 0.001 0.003 0.300
S6 C9 #9 C10 18 37 37 0 119.603 5.612 0.001 0.008 0.500
C10 C9 #9 S6 37 37 18 0 119.603 5.612 0.024 0.102 0.300
S6 C9 #9 C14 18 37 37 0 119.607 5.616 0.001 0.008 0.500
C14 C9 #9 S6 37 37 18 0 119.607 5.616 0.024 0.102 0.300
C10 C9 #9 C14 37 37 37 0 120.779 0.802 0.024 -0.020 -0.411
C14 C9 #9 C10 37 37 37 0 120.779 0.802 0.024 -0.020 -0.411
C9 C10 #10 C11 37 37 37 0 119.407 -0.570 0.024 0.014 -0.411
C11 C10 #10 C9 37 37 37 0 119.407 -0.570 0.021 0.012 -0.411
C9 C10 #10 H10 37 37 5 0 121.048 0.477 0.024 0.007 0.250
H10 C10 #10 C9 5 37 37 0 121.048 0.477 0.004 0.001 0.279
C11 C10 #10 H10 37 37 5 0 119.544 -1.027 0.021 -0.013 0.250
H10 C10 #10 C11 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279
C10 C11 #11 C12 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C12 C11 #11 C10 37 37 37 0 120.057 0.080 0.022 -0.002 -0.411
C10 C11 #11 H11 37 37 5 0 120.035 -0.536 0.021 -0.007 0.250
H11 C11 #11 C10 5 37 37 0 120.035 -0.536 0.004 -0.001 0.279
C12 C11 #11 H11 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250
H11 C11 #11 C12 5 37 37 0 119.907 -0.664 0.004 -0.002 0.279
C11 C12 #12 C13 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411
C13 C12 #12 C11 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411
C11 C12 #12 H12 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250
H12 C12 #12 C11 5 37 37 0 119.859 -0.712 0.004 -0.002 0.279
C13 C12 #12 H12 37 37 5 0 119.855 -0.716 0.022 -0.010 0.250
H12 C12 #12 C13 5 37 37 0 119.855 -0.716 0.004 -0.002 0.279
C12 C13 #13 C14 37 37 37 0 120.057 0.080 0.022 -0.002 -0.411
C14 C13 #13 C12 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C12 C13 #13 H13 37 37 5 0 119.910 -0.661 0.022 -0.009 0.250
H13 C13 #13 C12 5 37 37 0 119.910 -0.661 0.004 -0.002 0.279
C14 C13 #13 H13 37 37 5 0 120.032 -0.539 0.021 -0.007 0.250
H13 C13 #13 C14 5 37 37 0 120.032 -0.539 0.004 -0.001 0.279
C9 C14 #14 C13 37 37 37 0 119.407 -0.570 0.024 0.014 -0.411
C13 C14 #14 C9 37 37 37 0 119.407 -0.570 0.021 0.012 -0.411
C9 C14 #14 H14 37 37 5 0 121.046 0.475 0.024 0.007 0.250
H14 C14 #14 C9 5 37 37 0 121.046 0.475 0.004 0.001 0.279
C13 C14 #14 H14 37 37 5 0 119.546 -1.025 0.021 -0.013 0.250
H14 C14 #14 C13 5 37 37 0 119.546 -1.025 0.004 -0.003 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4831
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C5 S6 #6 63 39 63 18 -7.823 0.027 0.020
C2 N1 S6 C5 #5 63 39 18 63 8.892 0.035 0.020
C5 N1 S6 C2 #2 63 39 18 63 -8.892 0.035 0.020
N1 C2 C3 H2 #15 39 63 64 5 -0.833 0.000 0.019
N1 C2 H2 C3 #3 39 63 5 64 0.933 0.000 0.019
C3 C2 H2 N1 #1 64 63 5 39 -1.060 0.000 0.019
C2 C3 C4 H3 #16 63 64 64 5 0.394 0.000 0.006
C2 C3 H3 C4 #4 63 64 5 64 -0.463 0.000 0.006
C4 C3 H3 C2 #2 64 64 5 63 0.469 0.000 0.006
C3 C4 C5 H4 #17 64 64 63 5 0.397 0.000 0.006
C3 C4 H4 C5 #5 64 64 5 63 -0.472 0.000 0.006
C5 C4 H4 C3 #3 63 64 5 64 0.466 0.000 0.006
N1 C5 C4 H5 #18 39 63 64 5 0.835 0.000 0.019
N1 C5 H5 C4 #4 39 63 5 64 -0.935 0.000 0.019
C4 C5 H5 N1 #1 64 63 5 39 1.062 0.000 0.019
S6 C9 C10 C14 #14 18 37 37 37 -1.028 0.001 0.035
S6 C9 C14 C10 #10 18 37 37 37 1.028 0.001 0.035
C10 C9 C14 S6 #6 37 37 37 18 -1.040 0.001 0.035
C9 C10 C11 H10 #19 37 37 37 5 0.274 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 -0.278 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.274 0.000 0.015
C10 C11 C12 H11 #20 37 37 37 5 0.304 0.000 0.015
C10 C11 H11 C12 #12 37 37 5 37 -0.304 0.000 0.015
C12 C11 H11 C10 #10 37 37 5 37 0.304 0.000 0.015
C11 C12 C13 H12 #21 37 37 37 5 0.401 0.000 0.015
C11 C12 H12 C13 #13 37 37 5 37 -0.399 0.000 0.015
C13 C12 H12 C11 #11 37 37 5 37 0.399 0.000 0.015
C12 C13 C14 H13 #22 37 37 37 5 0.311 0.000 0.015
C12 C13 H13 C14 #14 37 37 5 37 -0.310 0.000 0.015
C14 C13 H13 C12 #12 37 37 5 37 0.311 0.000 0.015
C9 C14 C13 H14 #23 37 37 37 5 -0.269 0.000 0.015
C9 C14 H14 C13 #13 37 37 5 37 0.273 0.000 0.015
C13 C14 H14 C9 #9 37 37 5 37 -0.269 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1015
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 C3 #3 C4 39 63 64 64 0 -1.622 0.006 0.000 7.000 0.000
N1 C2 #2 C3 #3 H3 39 63 64 5 0 178.864 0.003 0.000 7.000 0.000
N1 C5 #5 C4 #4 C3 39 63 64 64 0 1.624 0.006 0.000 7.000 0.000
N1 C5 #5 C4 #4 H4 39 63 64 5 0 -178.865 0.003 0.000 7.000 0.000
N1 S6 #6 C9 #9 C10 39 18 37 37 0 90.590 -0.643 0.000 -0.760 0.227
N1 S6 #6 C9 #9 C14 39 18 37 37 0 -90.592 -0.643 0.000 -0.760 0.227
C2 N1 #1 C5 #5 C4 63 39 63 64 0 -2.714 0.009 0.000 4.000 0.000
C2 N1 #1 C5 #5 H5 63 39 63 5 0 178.265 0.004 0.000 4.000 0.000
C2 N1 #1 S6 #6 O7 63 39 18 32 0 160.984 0.228 0.000 0.687 0.680
C2 N1 #1 S6 #6 O8 63 39 18 32 0 29.814 0.513 0.000 0.687 0.680
C2 N1 #1 S6 #6 C9 63 39 18 37 0 -84.601 -0.380 0.000 -0.513 0.357
C2 C3 #3 C4 #4 C5 63 64 64 63 0 -0.001 0.000 0.000 7.000 0.000
C2 C3 #3 C4 #4 H4 63 64 64 5 0 -179.506 0.001 0.000 7.000 0.000
C3 C2 #2 N1 #1 C5 64 63 39 63 0 2.713 0.009 0.000 4.000 0.000
C3 C2 #2 N1 #1 S6 64 63 39 18 0 173.217 0.056 0.000 4.000 0.000
C3 C4 #4 C5 #5 H5 64 64 63 5 0 -179.488 0.001 0.000 7.000 0.000
C4 C3 #3 C2 #2 H2 64 64 63 5 0 179.488 0.001 0.000 7.000 0.000
C4 C5 #5 N1 #1 S6 64 63 39 18 0 -173.218 0.056 0.000 4.000 0.000
C5 N1 #1 C2 #2 H2 63 39 63 5 0 -178.263 0.004 0.000 4.000 0.000
C5 N1 #1 S6 #6 O7 63 39 18 32 0 -29.813 0.513 0.000 0.687 0.680
C5 N1 #1 S6 #6 O8 63 39 18 32 0 -160.983 0.228 0.000 0.687 0.680
C5 N1 #1 S6 #6 C9 63 39 18 37 0 84.601 -0.380 0.000 -0.513 0.357
C5 C4 #4 C3 #3 H3 63 64 64 5 0 179.507 0.001 0.000 7.000 0.000
S6 N1 #1 C2 #2 H2 18 39 63 5 0 -7.759 0.073 0.000 4.000 0.000
S6 N1 #1 C5 #5 H5 18 39 63 5 0 7.760 0.073 0.000 4.000 0.000
S6 C9 #9 C10 #10 C11 18 37 37 37 0 179.838 0.000 0.000 7.000 0.000
S6 C9 #9 C10 #10 H10 18 37 37 5 0 0.158 0.000 0.000 7.000 0.000
S6 C9 #9 C14 #14 C13 18 37 37 37 0 -179.841 0.000 0.000 7.000 0.000
S6 C9 #9 C14 #14 H14 18 37 37 5 0 -0.154 0.000 0.000 7.000 0.000
O7 S6 #6 C9 #9 C10 32 18 37 37 0 -157.247 -0.343 -0.173 -0.965 -0.610
O7 S6 #6 C9 #9 C14 32 18 37 37 0 21.571 -0.733 -0.173 -0.965 -0.610
O8 S6 #6 C9 #9 C10 32 18 37 37 0 -21.568 -0.733 -0.173 -0.965 -0.610
O8 S6 #6 C9 #9 C14 32 18 37 37 0 157.250 -0.343 -0.173 -0.965 -0.610
C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.378 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.973 0.000 0.000 7.000 0.000
C9 C14 #14 C13 #13 C12 37 37 37 37 0 0.383 0.000 0.000 7.000 0.000
C9 C14 #14 C13 #13 H13 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000
C10 C9 #9 C14 #14 C13 37 37 37 37 0 -1.037 0.002 0.000 7.000 0.000
C10 C9 #9 C14 #14 H14 37 37 37 5 0 178.649 0.004 0.000 7.000 0.000
C10 C11 #11 C12 #12 C13 37 37 37 37 0 -0.264 0.000 0.000 7.000 0.000
C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 C14 37 37 37 37 0 1.034 0.002 0.000 7.000 0.000
C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.262 0.000 0.000 7.000 0.000
C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.380 0.001 0.000 7.000 0.000
C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.307 0.001 0.000 7.000 0.000
C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.308 0.001 0.000 7.000 0.000
C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.385 0.001 0.000 7.000 0.000
C14 C9 #9 C10 #10 H10 37 37 37 5 0 -178.646 0.004 0.000 7.000 0.000
C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.800 0.000 0.000 7.000 0.000
H2 C2 #2 C3 #3 H3 5 63 64 5 0 -0.027 0.000 0.000 7.000 0.000
H3 C3 #3 C4 #4 H4 5 64 64 5 0 0.002 0.000 0.000 7.000 0.000
H4 C4 #4 C5 #5 H5 5 64 63 5 0 0.023 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.342 0.000 0.000 7.000 0.000
H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.153 0.000 0.000 7.000 0.000
H12 C12 #12 C13 #13 H13 5 37 37 5 0 0.158 0.000 0.000 7.000 0.000
H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.333 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = -2.3950
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
104.635 16.546 38.153 -21.607 90.803 -2.715
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S6 #6 C3 #3 3.859 -0.110 0.287 -0.396 -12.376 4.100 0.133
S6 #6 C4 #4 3.859 -0.110 0.287 -0.396 -12.376 4.100 0.133
O7 #7 C2 #2 3.803 -0.060 0.106 -0.166 12.671 3.955 0.064
O7 #7 C4 #4 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064
O7 #7 C5 #5 2.956 1.048 1.895 -0.847 16.240 3.955 0.064
O8 #8 C2 #2 2.956 1.048 1.895 -0.847 16.241 3.955 0.064
O8 #8 C3 #3 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064
O8 #8 C5 #5 3.803 -0.060 0.106 -0.166 12.672 3.955 0.064
C9 #9 C2 #2 3.491 0.183 0.629 -0.446 0.191 4.193 0.068
C9 #9 C3 #3 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068
C9 #9 C4 #4 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068
C9 #9 C5 #5 3.491 0.183 0.629 -0.446 0.191 4.193 0.068
C10 #10 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069
C10 #10 C2 #2 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068
C10 #10 C5 #5 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068
C10 #10 O7 #7 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064
C10 #10 O8 #8 2.976 0.959 1.769 -0.811 8.024 3.955 0.064
C11 #11 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069
C11 #11 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133
C11 #11 O8 #8 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064
C12 #12 S6 #6 4.551 -0.100 0.034 -0.134 -14.019 4.100 0.133
C12 #12 C9 #9 2.780 4.163 6.077 -1.914 0.119 4.193 0.068
C13 #13 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069
C13 #13 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133
C13 #13 O7 #7 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064
C13 #13 C10 #10 2.798 3.910 5.746 -1.836 1.967 4.193 0.068
C14 #14 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069
C14 #14 C2 #2 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068
C14 #14 C5 #5 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068
C14 #14 O7 #7 2.976 0.958 1.769 -0.811 8.023 3.955 0.064
C14 #14 O8 #8 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064
C14 #14 C11 #11 2.798 3.909 5.746 -1.836 1.967 4.193 0.068
H2 #15 C4 #4 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025
H2 #15 C5 #5 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025
H2 #15 S6 #6 2.941 0.275 0.710 -0.435 16.176 3.643 0.054
H2 #15 O8 #8 2.660 0.253 0.572 -0.318 -11.946 3.368 0.034
H2 #15 C9 #9 3.630 -0.023 0.043 -0.065 -0.122 3.793 0.025
H2 #15 C10 #10 3.610 -0.022 0.046 -0.068 -2.042 3.793 0.025
H3 #16 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028
H3 #16 C5 #5 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025
H3 #16 H2 #15 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022
H4 #17 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028
H4 #17 C2 #2 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025
H4 #17 H3 #16 2.716 -0.011 0.066 -0.077 2.026 2.970 0.022
H5 #18 C2 #2 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025
H5 #18 C3 #3 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025
H5 #18 S6 #6 2.941 0.275 0.710 -0.435 16.175 3.643 0.054
H5 #18 O7 #7 2.660 0.253 0.571 -0.318 -11.946 3.368 0.034
H5 #18 C9 #9 3.631 -0.023 0.043 -0.065 -0.122 3.793 0.025
H5 #18 C14 #14 3.610 -0.022 0.046 -0.068 -2.041 3.793 0.025
H5 #18 H4 #17 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022
H10 #19 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028
H10 #19 C2 #2 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025
H10 #19 S6 #6 2.899 0.354 0.831 -0.478 16.407 3.643 0.054
H10 #19 O8 #8 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034
H10 #19 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H10 #19 C13 #13 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H10 #19 C14 #14 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H10 #19 H2 #15 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022
H11 #20 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025
H11 #20 C13 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H11 #20 C14 #14 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H11 #20 H10 #19 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
H12 #21 C9 #9 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025
H12 #21 C10 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #21 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H12 #21 H11 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H13 #22 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025
H13 #22 C10 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H13 #22 C11 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025
H13 #22 H12 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H14 #23 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028
H14 #23 C5 #5 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025
H14 #23 S6 #6 2.899 0.354 0.832 -0.478 16.407 3.643 0.054
H14 #23 O7 #7 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034
H14 #23 C10 #10 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025
H14 #23 C11 #11 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025
H14 #23 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H14 #23 H5 #18 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022
H14 #23 H13 #22 2.475 0.057 0.198 -0.141 2.219 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3,5,5-TRIMETHYL-3-PYRAZOLINE N,N'-DIOXIDE 981051411
New Structure Name/Conformational Index: DURDID
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR
C5 #5 CR C6 #6 CR N1 #7 N2OX N2 #8 N2OX
O1 #9 OXN O2 #10 OXN H21 #11 HC H41 #12 HC
H42 #13 HC H43 #14 HC H51 #15 HC H52 #16 HC
H53 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1
C5 #5 1 C6 #6 1 N1 #7 67 N2 #8 67
O1 #9 32 O2 #10 32 H21 #11 5 H41 #12 5
H42 #13 5 H43 #14 5 H51 #15 5 H52 #16 5
H53 #17 5 H61 #18 5 H62 #19 5 H63 #20 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000
O1 #9 0.000 O2 #10 0.000 H21 #11 0.000 H41 #12 0.000
H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000
H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 -0.174 C2 #2 -0.288 C3 #3 0.237 C4 #4 0.138
C5 #5 0.000 C6 #6 0.000 N1 #7 0.534 N2 #8 0.669
O1 #9 -0.633 O2 #10 -0.633 H21 #11 0.150 H41 #12 0.000
H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000
H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 71.65296
Bond Stretching 0.90422
Angle Bending 11.79300
Out-of-Plane Bending 0.00000
Stretch-Bend 0.47914
Bond Torsion
Rotatable Bonds -1.66252
Ring Bonds -1.60566
Total Torsion -3.26818
Nonbonded
vdW Repulsion 23.12479
vdW Attraction -15.15779
Net vdW 7.96700
Electrostatic 53.77778
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 C2 #2 2 2 0 1.333 1.333 0.000 0.000 9.505
C1 #1 C4 #4 2 1 0 1.475 1.482 -0.007 0.018 4.539
C1 #1 N2 #8 2 67 1 1.442 1.432 0.010 0.036 4.685
C2 #2 C3 #3 2 1 0 1.501 1.482 0.019 0.109 4.539
C2 #2 H21 #11 2 5 0 1.082 1.083 -0.001 0.000 5.170
C3 #3 C5 #5 1 1 0 1.523 1.508 0.015 0.070 4.258
C3 #3 C6 #6 1 1 0 1.523 1.508 0.015 0.071 4.258
C3 #3 N1 #7 1 67 0 1.487 1.459 0.028 0.217 4.188
C4 #4 H41 #12 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #4 H42 #13 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #4 H43 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #5 H51 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #5 H52 #16 1 5 0 1.097 1.093 0.004 0.005 4.766
C5 #5 H53 #17 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H61 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H62 #19 1 5 0 1.096 1.093 0.003 0.003 4.766
C6 #6 H63 #20 1 5 0 1.097 1.093 0.004 0.004 4.766
N1 #7 N2 #8 67 67 0 1.307 1.280 0.027 0.306 6.085
N1 #7 O1 #9 67 32 0 1.277 1.269 0.008 0.037 7.926
N2 #8 O2 #10 67 32 0 1.274 1.269 0.005 0.015 7.926
TOTAL BOND STRAIN ENERGY = 0.9042
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 2 2 1 0 134.089 122.141 11.948 1.928 0.672
C2 C1 #1 N2 2 2 67 1 108.399 112.136 -3.737 0.356 1.132
C4 C1 #1 N2 1 2 67 1 117.512 110.185 7.327 1.245 1.115
C1 C2 #2 C3 2 2 1 0 110.062 122.141 -12.079 2.331 0.672
C1 C2 #2 H21 2 2 5 0 125.414 121.004 4.410 0.221 0.535
C3 C2 #2 H21 1 2 5 0 124.524 120.108 4.416 0.185 0.446
C2 C3 #3 C5 2 1 1 0 112.787 109.445 3.342 0.176 0.736
C2 C3 #3 C6 2 1 1 0 112.782 109.445 3.337 0.175 0.736
C2 C3 #3 N1 2 1 67 0 100.930 104.687 -3.757 0.389 1.224
C5 C3 #3 C6 1 1 1 0 113.242 109.608 3.634 0.240 0.851
C5 C3 #3 N1 1 1 67 0 108.075 104.557 3.518 0.322 1.216
C6 C3 #3 N1 1 1 67 0 108.076 104.557 3.519 0.322 1.216
C1 C4 #4 H41 2 1 5 0 110.913 110.292 0.621 0.005 0.632
C1 C4 #4 H42 2 1 5 0 110.868 110.292 0.576 0.005 0.632
C1 C4 #4 H43 2 1 5 0 110.871 110.292 0.579 0.005 0.632
H41 C4 #4 H42 5 1 5 0 107.741 108.836 -1.095 0.014 0.516
H41 C4 #4 H43 5 1 5 0 107.740 108.836 -1.096 0.014 0.516
H42 C4 #4 H43 5 1 5 0 108.584 108.836 -0.252 0.001 0.516
C3 C5 #5 H51 1 1 5 0 111.386 110.549 0.837 0.010 0.636
C3 C5 #5 H52 1 1 5 0 111.745 110.549 1.196 0.020 0.636
C3 C5 #5 H53 1 1 5 0 110.934 110.549 0.385 0.002 0.636
H51 C5 #5 H52 5 1 5 0 107.192 108.836 -1.644 0.031 0.516
H51 C5 #5 H53 5 1 5 0 107.686 108.836 -1.150 0.015 0.516
H52 C5 #5 H53 5 1 5 0 107.693 108.836 -1.143 0.015 0.516
C3 C6 #6 H61 1 1 5 0 111.383 110.549 0.834 0.010 0.636
C3 C6 #6 H62 1 1 5 0 110.931 110.549 0.382 0.002 0.636
C3 C6 #6 H63 1 1 5 0 111.748 110.549 1.199 0.020 0.636
H61 C6 #6 H62 5 1 5 0 107.682 108.836 -1.154 0.015 0.516
H61 C6 #6 H63 5 1 5 0 107.192 108.836 -1.644 0.031 0.516
H62 C6 #6 H63 5 1 5 0 107.700 108.836 -1.136 0.015 0.516
C3 N1 #7 N2 1 67 67 0 110.924 111.574 -0.650 0.012 1.257
C3 N1 #7 O1 1 67 32 0 124.231 119.589 4.642 0.563 1.233
N2 N1 #7 O1 67 67 32 0 124.845 117.327 7.518 1.766 1.504
C1 N2 #8 N1 2 67 67 1 109.685 113.438 -3.753 0.390 1.231
C1 N2 #8 O2 2 67 32 1 127.657 126.320 1.337 0.043 1.118
N1 N2 #8 O2 67 67 32 0 122.658 117.327 5.331 0.902 1.504
TOTAL ANGLE STRAIN ENERGY = 11.7930
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 C1 #1 C4 2 2 1 0 134.089 11.948 0.000 0.001 0.207
C4 C1 #1 C2 1 2 2 0 134.089 11.948 -0.007 -0.045 0.203
C2 C1 #1 N2 2 2 67 2 108.399 -3.737 0.000 -0.001 0.300
N2 C1 #1 C2 67 2 2 2 108.399 -3.737 0.010 -0.029 0.300
C4 C1 #1 N2 1 2 67 2 117.512 7.327 -0.007 -0.041 0.300
N2 C1 #1 C4 67 2 1 2 117.512 7.327 0.010 0.058 0.300
C1 C2 #2 C3 2 2 1 0 110.062 -12.079 0.000 -0.001 0.207
C3 C2 #2 C1 1 2 2 0 110.062 -12.079 0.019 -0.115 0.203
C1 C2 #2 H21 2 2 5 0 125.414 4.410 0.000 0.000 0.207
H21 C2 #2 C1 5 2 2 0 125.414 4.410 -0.001 -0.002 0.157
C3 C2 #2 H21 1 2 5 0 124.524 4.416 0.019 0.044 0.215
H21 C2 #2 C3 5 2 1 0 124.524 4.416 -0.001 -0.002 0.128
C2 C3 #3 C5 2 1 1 0 112.787 3.342 0.019 0.031 0.197
C5 C3 #3 C2 1 1 2 0 112.787 3.342 0.015 0.018 0.136
C2 C3 #3 C6 2 1 1 0 112.782 3.337 0.019 0.031 0.197
C6 C3 #3 C2 1 1 2 0 112.782 3.337 0.015 0.018 0.136
C2 C3 #3 N1 2 1 67 0 100.930 -3.757 0.019 -0.053 0.300
N1 C3 #3 C2 67 1 2 0 100.930 -3.757 0.028 -0.078 0.300
C5 C3 #3 C6 1 1 1 0 113.242 3.634 0.015 0.029 0.206
C6 C3 #3 C5 1 1 1 0 113.242 3.634 0.015 0.029 0.206
C5 C3 #3 N1 1 1 67 0 108.075 3.518 0.015 0.041 0.300
N1 C3 #3 C5 67 1 1 0 108.075 3.518 0.028 0.073 0.300
C6 C3 #3 N1 1 1 67 0 108.076 3.519 0.015 0.041 0.300
N1 C3 #3 C6 67 1 1 0 108.076 3.519 0.028 0.073 0.300
C1 C4 #4 H41 2 1 5 0 110.913 0.621 -0.007 -0.003 0.234
H41 C4 #4 C1 5 1 2 0 110.913 0.621 0.002 0.000 0.088
C1 C4 #4 H42 2 1 5 0 110.868 0.576 -0.007 -0.003 0.234
H42 C4 #4 C1 5 1 2 0 110.868 0.576 0.002 0.000 0.088
C1 C4 #4 H43 2 1 5 0 110.871 0.579 -0.007 -0.003 0.234
H43 C4 #4 C1 5 1 2 0 110.871 0.579 0.002 0.000 0.088
H41 C4 #4 H42 5 1 5 0 107.741 -1.095 0.002 -0.001 0.115
H42 C4 #4 H41 5 1 5 0 107.741 -1.095 0.002 -0.001 0.115
H41 C4 #4 H43 5 1 5 0 107.740 -1.096 0.002 -0.001 0.115
H43 C4 #4 H41 5 1 5 0 107.740 -1.096 0.002 -0.001 0.115
H42 C4 #4 H43 5 1 5 0 108.584 -0.252 0.002 0.000 0.115
H43 C4 #4 H42 5 1 5 0 108.584 -0.252 0.002 0.000 0.115
C3 C5 #5 H51 1 1 5 0 111.386 0.837 0.015 0.007 0.227
H51 C5 #5 C3 5 1 1 0 111.386 0.837 0.003 0.000 0.070
C3 C5 #5 H52 1 1 5 0 111.745 1.196 0.015 0.010 0.227
H52 C5 #5 C3 5 1 1 0 111.745 1.196 0.004 0.001 0.070
C3 C5 #5 H53 1 1 5 0 110.934 0.385 0.015 0.003 0.227
H53 C5 #5 C3 5 1 1 0 110.934 0.385 0.003 0.000 0.070
H51 C5 #5 H52 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115
H52 C5 #5 H51 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115
H51 C5 #5 H53 5 1 5 0 107.686 -1.150 0.003 -0.001 0.115
H53 C5 #5 H51 5 1 5 0 107.686 -1.150 0.003 -0.001 0.115
H52 C5 #5 H53 5 1 5 0 107.693 -1.143 0.004 -0.001 0.115
H53 C5 #5 H52 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115
C3 C6 #6 H61 1 1 5 0 111.383 0.834 0.015 0.007 0.227
H61 C6 #6 C3 5 1 1 0 111.383 0.834 0.003 0.000 0.070
C3 C6 #6 H62 1 1 5 0 110.931 0.382 0.015 0.003 0.227
H62 C6 #6 C3 5 1 1 0 110.931 0.382 0.003 0.000 0.070
C3 C6 #6 H63 1 1 5 0 111.748 1.199 0.015 0.011 0.227
H63 C6 #6 C3 5 1 1 0 111.748 1.199 0.004 0.001 0.070
H61 C6 #6 H62 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115
H62 C6 #6 H61 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115
H61 C6 #6 H63 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115
H63 C6 #6 H61 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115
H62 C6 #6 H63 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115
H63 C6 #6 H62 5 1 5 0 107.700 -1.136 0.004 -0.001 0.115
C3 N1 #7 N2 1 67 67 0 110.924 -0.650 0.028 -0.014 0.300
N2 N1 #7 C3 67 67 1 0 110.924 -0.650 0.027 -0.013 0.300
C3 N1 #7 O1 1 67 32 0 124.231 4.642 0.028 0.097 0.300
O1 N1 #7 C3 32 67 1 0 124.231 4.642 0.008 0.028 0.300
N2 N1 #7 O1 67 67 32 0 124.845 7.518 0.027 0.154 0.300
O1 N1 #7 N2 32 67 67 0 124.845 7.518 0.008 0.046 0.300
C1 N2 #8 N1 2 67 67 1 109.685 -3.753 0.010 -0.030 0.300
N1 N2 #8 C1 67 67 2 1 109.685 -3.753 0.027 -0.077 0.300
C1 N2 #8 O2 2 67 32 1 127.657 1.337 0.010 0.011 0.300
O2 N2 #8 C1 32 67 2 1 127.657 1.337 0.005 0.005 0.300
N1 N2 #8 O2 67 67 32 0 122.658 5.331 0.027 0.109 0.300
O2 N2 #8 N1 32 67 67 0 122.658 5.331 0.005 0.021 0.300
TOTAL STRETCH-BEND STRAIN ENERGY = 0.4791
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 C1 C4 N2 #8 2 2 1 67 0.000 0.000 0.020
C2 C1 N2 C4 #4 2 2 67 1 0.000 0.000 0.020
C4 C1 N2 C2 #2 1 2 67 2 0.000 0.000 0.020
C1 C2 C3 H21 #11 2 2 1 5 0.000 0.000 0.013
C1 C2 H21 C3 #3 2 2 5 1 0.000 0.000 0.013
C3 C2 H21 C1 #1 1 2 5 2 0.000 0.000 0.013
C3 N1 N2 O1 #9 1 67 67 32 0.000 0.000 0.070
C3 N1 O1 N2 #8 1 67 32 67 0.000 0.000 0.070
N2 N1 O1 C3 #3 67 67 32 1 0.000 0.000 0.070
C1 N2 N1 O2 #10 2 67 67 32 0.000 0.000 0.070
C1 N2 O2 N1 #7 2 67 32 67 0.000 0.000 0.070
N1 N2 O2 C1 #1 67 67 32 2 0.000 0.000 0.070
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #2 C3 #3 C5 2 2 1 1 0 -115.077 -0.537 -0.494 0.274 -0.630
C1 C2 #2 C3 #3 C6 2 2 1 1 0 115.080 -0.537 -0.494 0.274 -0.630
C1 C2 #2 C3 #3 N1 2 2 1 67 5 0.002 -0.650 0.000 0.000 -0.650
C1 N2 #8 N1 #7 C3 2 67 67 1 5 -0.006 0.000 0.000 12.000 0.000
C1 N2 #8 N1 #7 O1 2 67 67 32 0 -179.996 0.000 0.000 12.000 0.000
C2 C1 #1 C4 #4 H41 2 2 1 5 0 -0.005 -0.034 0.501 -0.410 -0.535
C2 C1 #1 C4 #4 H42 2 2 1 5 0 119.650 -0.718 0.501 -0.410 -0.535
C2 C1 #1 C4 #4 H43 2 2 1 5 0 -119.661 -0.718 0.501 -0.410 -0.535
C2 C1 #1 N2 #8 N1 2 2 67 67 1 0.007 0.000 0.000 1.800 0.000
C2 C1 #1 N2 #8 O2 2 2 67 32 1 179.998 0.000 0.000 1.800 0.000
C2 C3 #3 C5 #5 H51 2 1 1 5 0 174.364 0.000 0.321 -0.411 0.144
C2 C3 #3 C5 #5 H52 2 1 1 5 0 54.499 -0.016 0.321 -0.411 0.144
C2 C3 #3 C5 #5 H53 2 1 1 5 0 -65.693 -0.112 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H61 2 1 1 5 0 -174.366 0.000 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H62 2 1 1 5 0 65.701 -0.112 0.321 -0.411 0.144
C2 C3 #3 C6 #6 H63 2 1 1 5 0 -54.501 -0.016 0.321 -0.411 0.144
C2 C3 #3 N1 #7 N2 2 1 67 67 5 0.003 0.000 0.000 0.000 0.000
C2 C3 #3 N1 #7 O1 2 1 67 32 0 179.993 0.000 0.000 0.000 0.000
C3 C2 #2 C1 #1 C4 1 2 2 1 0 179.999 0.000 -0.403 12.000 0.000
C3 C2 #2 C1 #1 N2 1 2 2 67 5 -0.005 0.000 0.000 12.000 0.000
C3 N1 #7 N2 #8 O2 1 67 67 32 0 -179.997 0.000 0.000 12.000 0.000
C4 C1 #1 C2 #2 H21 1 2 2 5 0 0.003 0.000 0.000 12.000 0.000
C4 C1 #1 N2 #8 N1 1 2 67 67 1 -179.997 0.000 0.000 1.800 0.000
C4 C1 #1 N2 #8 O2 1 2 67 32 1 -0.006 0.000 0.000 1.800 0.000
C5 C3 #3 C2 #2 H21 1 1 2 5 0 64.919 0.059 0.075 0.000 0.358
C5 C3 #3 C6 #6 H61 1 1 1 5 0 56.024 0.068 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H62 1 1 1 5 0 -63.909 -0.045 0.639 -0.630 0.264
C5 C3 #3 C6 #6 H63 1 1 1 5 0 175.889 0.001 0.639 -0.630 0.264
C5 C3 #3 N1 #7 N2 1 1 67 67 0 118.555 0.000 0.000 0.000 0.000
C5 C3 #3 N1 #7 O1 1 1 67 32 0 -61.455 0.000 0.000 0.000 0.000
C6 C3 #3 C2 #2 H21 1 1 2 5 0 -64.924 0.059 0.075 0.000 0.358
C6 C3 #3 C5 #5 H51 1 1 1 5 0 -56.029 0.068 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H52 1 1 1 5 0 -175.894 0.001 0.639 -0.630 0.264
C6 C3 #3 C5 #5 H53 1 1 1 5 0 63.914 -0.045 0.639 -0.630 0.264
C6 C3 #3 N1 #7 N2 1 1 67 67 0 -118.544 0.000 0.000 0.000 0.000
C6 C3 #3 N1 #7 O1 1 1 67 32 0 61.446 0.000 0.000 0.000 0.000
N1 C3 #3 C2 #2 H21 67 1 2 5 0 179.998 0.000 0.000 0.000 0.000
N1 C3 #3 C5 #5 H51 67 1 1 5 0 63.666 0.003 0.000 0.000 0.300
N1 C3 #3 C5 #5 H52 67 1 1 5 0 -56.198 0.003 0.000 0.000 0.300
N1 C3 #3 C5 #5 H53 67 1 1 5 0 -176.391 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H61 67 1 1 5 0 -63.670 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H62 67 1 1 5 0 176.396 0.003 0.000 0.000 0.300
N1 C3 #3 C6 #6 H63 67 1 1 5 0 56.194 0.003 0.000 0.000 0.300
N2 C1 #1 C2 #2 H21 67 2 2 5 0 179.999 0.000 0.000 12.000 0.000
N2 C1 #1 C4 #4 H41 67 2 1 5 2 -180.000 0.000 0.000 0.000 0.000
N2 C1 #1 C4 #4 H42 67 2 1 5 2 -60.345 0.000 0.000 0.000 0.000
N2 C1 #1 C4 #4 H43 67 2 1 5 2 60.344 0.000 0.000 0.000 0.000
O1 N1 #7 N2 #8 O2 32 67 67 32 0 0.013 0.000 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -3.2682
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
60.082 7.967 23.125 -15.158 53.778 -1.663
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 C3 #3 3.789 -0.064 0.111 -0.174 2.127 3.938 0.068
C5 #5 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
C6 #6 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067
N1 #7 C4 #4 3.608 -0.048 0.180 -0.228 5.024 3.891 0.070
N2 #8 C5 #5 3.341 0.077 0.452 -0.375 0.000 3.891 0.070
N2 #8 C6 #6 3.341 0.077 0.452 -0.375 0.000 3.891 0.070
O1 #9 C1 #1 3.486 0.015 0.307 -0.293 7.766 3.955 0.064
O1 #9 C2 #2 3.549 -0.012 0.248 -0.261 12.625 3.955 0.064
O1 #9 C5 #5 2.987 0.537 1.190 -0.653 0.000 3.795 0.069
O1 #9 C6 #6 2.987 0.538 1.190 -0.653 0.000 3.795 0.069
O2 #10 C2 #2 3.486 0.015 0.308 -0.293 12.851 3.955 0.064
O2 #10 C3 #3 3.527 -0.049 0.174 -0.223 -10.455 3.795 0.069
O2 #10 C4 #4 2.917 0.766 1.525 -0.759 -7.342 3.795 0.069
O2 #10 O1 #9 2.725 1.134 2.095 -0.961 35.967 3.620 0.076
H21 #11 C4 #4 2.991 0.079 0.265 -0.187 1.698 3.599 0.028
H21 #11 C5 #5 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H21 #11 C6 #6 3.003 0.072 0.254 -0.182 0.000 3.599 0.028
H21 #11 N1 #7 3.357 -0.027 0.057 -0.084 5.856 3.526 0.030
H21 #11 N2 #8 3.301 -0.024 0.070 -0.094 7.457 3.526 0.030
H41 #12 C2 #2 2.794 0.482 0.837 -0.355 0.000 3.793 0.025
H41 #12 N2 #8 3.422 -0.029 0.045 -0.074 0.000 3.526 0.030
H41 #12 H21 #11 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022
H42 #13 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H42 #13 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030
H42 #13 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034
H43 #14 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025
H43 #14 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030
H43 #14 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034
H51 #15 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025
H51 #15 C6 #6 2.789 0.278 0.571 -0.293 0.000 3.599 0.028
H51 #15 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030
H51 #15 O1 #9 2.787 0.107 0.342 -0.236 0.000 3.368 0.034
H52 #16 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025
H52 #16 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H52 #16 C6 #6 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028
H52 #16 N1 #7 2.674 0.410 0.775 -0.366 0.000 3.526 0.030
H52 #16 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030
H52 #16 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034
H53 #17 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H53 #17 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025
H53 #17 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H53 #17 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030
H53 #17 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022
H61 #18 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025
H61 #18 C5 #5 2.789 0.278 0.571 -0.294 0.000 3.599 0.028
H61 #18 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030
H61 #18 O1 #9 2.787 0.107 0.343 -0.236 0.000 3.368 0.034
H61 #18 H51 #15 2.584 0.013 0.120 -0.107 0.000 2.970 0.022
H62 #19 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025
H62 #19 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025
H62 #19 C5 #5 2.842 0.207 0.467 -0.260 0.000 3.599 0.028
H62 #19 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030
H62 #19 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022
H62 #19 H53 #17 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022
H63 #20 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025
H63 #20 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025
H63 #20 C5 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028
H63 #20 N1 #7 2.674 0.409 0.775 -0.366 0.000 3.526 0.030
H63 #20 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030
H63 #20 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(+)-2-(2-(2-METHOXY-1,4-BENZODIOXAN))-2-IMIDAZOLINE HYDROBR 981051411
New Structure Name/Conformational Index: DUTHIJ
RING 1 HAS 2 SUBRINGS
SUBRING 1 has 6 PI electrons
PI PAIR ON O OR S 14
PI PAIR ON O OR S 13
SUBRING 2 has 4 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON SP2-N 16
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB
C6 #5 CB C7 #6 CB C9 #7 CR C10 #8 CR
C11 #9 CNN+ C13 #10 CR C14 #11 CR C17 #12 CR
O1 #13 OC=C O8 #14 OC=C O16 #15 OR N12 #16 NCN+
N15 #17 NCN+ H3 #18 HC H4 #19 HC H5 #20 HC
H6 #21 HC H91 #22 HC H92 #23 HC H12 #24 HNN+
H131 #25 HC H132 #26 HC H141 #27 HC H142 #28 HC
H15 #29 HNN+ H171 #30 HC H172 #31 HC H173 #32 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37
C6 #5 37 C7 #6 37 C9 #7 1 C10 #8 1
C11 #9 57 C13 #10 1 C14 #11 1 C17 #12 1
O1 #13 6 O8 #14 6 O16 #15 6 N12 #16 55
N15 #17 55 H3 #18 5 H4 #19 5 H5 #20 5
H6 #21 5 H91 #22 5 H92 #23 5 H12 #24 36
H131 #25 5 H132 #26 5 H141 #27 5 H142 #28 5
H15 #29 36 H171 #30 5 H172 #31 5 H173 #32 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000
C6 #5 0.000 C7 #6 0.000 C9 #7 0.000 C10 #8 0.000
C11 #9 0.000 C13 #10 0.000 C14 #11 0.000 C17 #12 0.000
O1 #13 0.000 O8 #14 0.000 O16 #15 0.000 N12 #16 0.500
N15 #17 0.500 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000
H6 #21 0.000 H91 #22 0.000 H92 #23 0.000 H12 #24 0.000
H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000
H15 #29 0.000 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C2 #1 0.083 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150
C6 #5 -0.150 C7 #6 0.083 C9 #7 0.280 C10 #8 0.665
C11 #9 0.604 C13 #10 0.489 C14 #11 0.489 C17 #12 0.280
O1 #13 -0.363 O8 #14 -0.363 O16 #15 -0.560 N12 #16 -0.794
N15 #17 -0.794 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150
H6 #21 0.150 H91 #22 0.000 H92 #23 0.000 H12 #24 0.450
H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000
H15 #29 0.450 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 136.91957
Bond Stretching 3.11319
Angle Bending 18.50909
Out-of-Plane Bending 0.02846
Stretch-Bend 0.39677
Bond Torsion
Rotatable Bonds 1.80061
Ring Bonds 7.03570
Total Torsion 8.83631
Nonbonded
vdW Repulsion 59.42758
vdW Attraction -32.50344
Net vdW 26.92415
Electrostatic 79.11161
RMS gradient = 3.15E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C2 #1 C3 #2 37 37 0 1.394 1.374 0.020 0.161 5.573
C2 #1 C7 #6 37 37 0 1.397 1.374 0.023 0.203 5.573
C2 #1 O1 #13 37 6 0 1.370 1.376 -0.006 0.015 5.614
C3 #2 C4 #3 37 37 0 1.396 1.374 0.022 0.181 5.573
C3 #2 H3 #18 37 5 0 1.087 1.084 0.003 0.002 5.306
C4 #3 C5 #4 37 37 0 1.395 1.374 0.021 0.172 5.573
C4 #3 H4 #19 37 5 0 1.088 1.084 0.004 0.006 5.306
C5 #4 C6 #5 37 37 0 1.395 1.374 0.021 0.174 5.573
C5 #4 H5 #20 37 5 0 1.088 1.084 0.004 0.006 5.306
C6 #5 C7 #6 37 37 0 1.393 1.374 0.019 0.141 5.573
C6 #5 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C7 #6 O8 #14 37 6 0 1.368 1.376 -0.008 0.024 5.614
C9 #7 C10 #8 1 1 0 1.539 1.508 0.031 0.278 4.258
C9 #7 O8 #14 1 6 0 1.430 1.418 0.012 0.050 5.047
C9 #7 H91 #22 1 5 0 1.096 1.093 0.003 0.003 4.766
C9 #7 H92 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
C10 #8 C11 #9 1 57 0 1.513 1.461 0.052 0.815 4.669
C10 #8 O1 #13 1 6 0 1.438 1.418 0.020 0.133 5.047
C10 #8 O16 #15 1 6 0 1.443 1.418 0.025 0.219 5.047
C11 #9 N12 #16 57 55 0 1.324 1.319 0.005 0.012 7.227
C11 #9 N15 #17 57 55 0 1.323 1.319 0.004 0.009 7.227
C13 #10 C14 #11 1 1 0 1.541 1.508 0.033 0.311 4.258
C13 #10 N12 #16 1 55 0 1.469 1.454 0.015 0.075 4.646
C13 #10 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #10 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #11 N15 #17 1 55 0 1.470 1.454 0.016 0.086 4.646
C14 #11 H141 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C14 #11 H142 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #12 O16 #15 1 6 0 1.423 1.418 0.005 0.009 5.047
C17 #12 H171 #30 1 5 0 1.094 1.093 0.001 0.000 4.766
C17 #12 H172 #31 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #12 H173 #32 1 5 0 1.093 1.093 0.000 0.000 4.766
N12 #16 H12 #24 55 36 0 1.019 1.014 0.005 0.010 6.744
N15 #17 H15 #29 55 36 0 1.018 1.014 0.004 0.007 6.744
TOTAL BOND STRAIN ENERGY = 3.1132
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C3 C2 #1 C7 37 37 37 0 120.032 119.977 0.055 0.000 0.669
C3 C2 #1 O1 37 37 6 0 116.458 116.495 -0.037 0.000 0.968
C7 C2 #1 O1 37 37 6 0 123.510 116.495 7.015 0.993 0.968
C2 C3 #2 C4 37 37 37 0 119.847 119.977 -0.130 0.000 0.669
C2 C3 #2 H3 37 37 5 0 120.660 120.571 0.089 0.000 0.563
C4 C3 #2 H3 37 37 5 0 119.486 120.571 -1.085 0.015 0.563
C3 C4 #3 C5 37 37 37 0 120.071 119.977 0.094 0.000 0.669
C3 C4 #3 H4 37 37 5 0 120.123 120.571 -0.448 0.002 0.563
C5 C4 #3 H4 37 37 5 0 119.804 120.571 -0.767 0.007 0.563
C4 C5 #4 C6 37 37 37 0 120.057 119.977 0.080 0.000 0.669
C4 C5 #4 H5 37 37 5 0 120.022 120.571 -0.549 0.004 0.563
C6 C5 #4 H5 37 37 5 0 119.921 120.571 -0.650 0.005 0.563
C5 C6 #5 C7 37 37 37 0 119.893 119.977 -0.084 0.000 0.669
C5 C6 #5 H6 37 37 5 0 119.890 120.571 -0.681 0.006 0.563
C7 C6 #5 H6 37 37 5 0 120.215 120.571 -0.356 0.002 0.563
C2 C7 #6 C6 37 37 37 0 120.075 119.977 0.098 0.000 0.669
C2 C7 #6 O8 37 37 6 0 123.356 116.495 6.861 0.951 0.968
C6 C7 #6 O8 37 37 6 0 116.568 116.495 0.073 0.000 0.968
C10 C9 #7 O8 1 1 6 0 112.145 108.133 4.012 0.340 0.992
C10 C9 #7 H91 1 1 5 0 110.463 110.549 -0.086 0.000 0.636
C10 C9 #7 H92 1 1 5 0 111.359 110.549 0.810 0.009 0.636
O8 C9 #7 H91 6 1 5 0 106.869 108.577 -1.708 0.051 0.781
O8 C9 #7 H92 6 1 5 0 108.074 108.577 -0.503 0.004 0.781
H91 C9 #7 H92 5 1 5 0 107.719 108.836 -1.117 0.014 0.516
C9 C10 #8 C11 1 1 57 0 107.043 109.900 -2.857 0.185 1.012
C9 C10 #8 O1 1 1 6 0 110.474 108.133 2.341 0.117 0.992
C9 C10 #8 O16 1 1 6 0 108.862 108.133 0.729 0.012 0.992
C11 C10 #8 O1 57 1 6 0 107.637 108.467 -0.830 0.020 1.308
C11 C10 #8 O16 57 1 6 0 108.021 108.467 -0.446 0.006 1.308
O1 C10 #8 O16 6 1 6 0 114.510 111.368 3.142 0.245 1.156
C10 C11 #9 N12 1 57 55 0 122.968 117.865 5.103 0.560 1.017
C10 C11 #9 N15 1 57 55 0 123.732 117.865 5.867 0.736 1.017
N12 C11 #9 N15 55 57 55 0 113.285 126.476 -13.191 3.562 0.855
C14 C13 #10 N12 1 1 55 0 103.149 107.604 -4.455 0.516 1.150
C14 C13 #10 H131 1 1 5 0 112.038 110.549 1.489 0.031 0.636
C14 C13 #10 H132 1 1 5 0 111.991 110.549 1.442 0.029 0.636
N12 C13 #10 H131 55 1 5 0 109.594 108.507 1.087 0.022 0.861
N12 C13 #10 H132 55 1 5 0 109.575 108.507 1.068 0.021 0.861
H131 C13 #10 H132 5 1 5 0 110.249 108.836 1.413 0.022 0.516
C13 C14 #11 N15 1 1 55 0 103.201 107.604 -4.403 0.504 1.150
C13 C14 #11 H141 1 1 5 0 112.037 110.549 1.488 0.031 0.636
C13 C14 #11 H142 1 1 5 0 112.000 110.549 1.451 0.029 0.636
N15 C14 #11 H141 55 1 5 0 109.559 108.507 1.052 0.021 0.861
N15 C14 #11 H142 55 1 5 0 109.551 108.507 1.044 0.020 0.861
H141 C14 #11 H142 5 1 5 0 110.248 108.836 1.412 0.022 0.516
O16 C17 #12 H171 6 1 5 0 111.158 108.577 2.581 0.112 0.781
O16 C17 #12 H172 6 1 5 0 110.690 108.577 2.113 0.075 0.781
O16 C17 #12 H173 6 1 5 0 108.030 108.577 -0.547 0.005 0.781
H171 C17 #12 H172 5 1 5 0 110.337 108.836 1.501 0.025 0.516
H171 C17 #12 H173 5 1 5 0 108.460 108.836 -0.376 0.002 0.516
H172 C17 #12 H173 5 1 5 0 108.057 108.836 -0.779 0.007 0.516
C2 O1 #13 C10 37 6 1 0 112.870 102.846 10.024 2.202 1.075
C7 O8 #14 C9 37 6 1 0 111.646 102.846 8.800 1.713 1.075
C10 O16 #15 C17 1 6 1 0 114.021 106.926 7.095 1.256 1.197
C11 N12 #16 C13 57 55 1 0 110.222 120.606 -10.384 1.904 0.751
C11 N12 #16 H12 57 55 36 0 119.623 119.499 0.124 0.000 0.663
C13 N12 #16 H12 1 55 36 0 130.080 126.448 3.632 0.087 0.307
C11 N15 #17 C14 57 55 1 0 110.143 120.606 -10.463 1.934 0.751
C11 N15 #17 H15 57 55 36 0 120.128 119.499 0.629 0.006 0.663
C14 N15 #17 H15 1 55 36 0 129.657 126.448 3.209 0.068 0.307
TOTAL ANGLE STRAIN ENERGY = 18.5091
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C3 C2 #1 C7 37 37 37 0 120.032 0.055 0.020 -0.001 -0.411
C7 C2 #1 C3 37 37 37 0 120.032 0.055 0.023 -0.001 -0.411
C3 C2 #1 O1 37 37 6 0 116.458 -0.037 0.020 -0.001 0.339
O1 C2 #1 C3 6 37 37 0 116.458 -0.037 -0.006 0.000 0.830
C7 C2 #1 O1 37 37 6 0 123.510 7.015 0.023 0.137 0.339
O1 C2 #1 C7 6 37 37 0 123.510 7.015 -0.006 -0.090 0.830
C2 C3 #2 C4 37 37 37 0 119.847 -0.130 0.020 0.003 -0.411
C4 C3 #2 C2 37 37 37 0 119.847 -0.130 0.022 0.003 -0.411
C2 C3 #2 H3 37 37 5 0 120.660 0.089 0.020 0.001 0.250
H3 C3 #2 C2 5 37 37 0 120.660 0.089 0.003 0.000 0.279
C4 C3 #2 H3 37 37 5 0 119.486 -1.085 0.022 -0.015 0.250
H3 C3 #2 C4 5 37 37 0 119.486 -1.085 0.003 -0.002 0.279
C3 C4 #3 C5 37 37 37 0 120.071 0.094 0.022 -0.002 -0.411
C5 C4 #3 C3 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411
C3 C4 #3 H4 37 37 5 0 120.123 -0.448 0.022 -0.006 0.250
H4 C4 #3 C3 5 37 37 0 120.123 -0.448 0.004 -0.001 0.279
C5 C4 #3 H4 37 37 5 0 119.804 -0.767 0.021 -0.010 0.250
H4 C4 #3 C5 5 37 37 0 119.804 -0.767 0.004 -0.002 0.279
C4 C5 #4 C6 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C6 C5 #4 C4 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411
C4 C5 #4 H5 37 37 5 0 120.022 -0.549 0.021 -0.007 0.250
H5 C5 #4 C4 5 37 37 0 120.022 -0.549 0.004 -0.002 0.279
C6 C5 #4 H5 37 37 5 0 119.921 -0.650 0.021 -0.009 0.250
H5 C5 #4 C6 5 37 37 0 119.921 -0.650 0.004 -0.002 0.279
C5 C6 #5 C7 37 37 37 0 119.893 -0.084 0.021 0.002 -0.411
C7 C6 #5 C5 37 37 37 0 119.893 -0.084 0.019 0.002 -0.411
C5 C6 #5 H6 37 37 5 0 119.890 -0.681 0.021 -0.009 0.250
H6 C6 #5 C5 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279
C7 C6 #5 H6 37 37 5 0 120.215 -0.356 0.019 -0.004 0.250
H6 C6 #5 C7 5 37 37 0 120.215 -0.356 0.003 -0.001 0.279
C2 C7 #6 C6 37 37 37 0 120.075 0.098 0.023 -0.002 -0.411
C6 C7 #6 C2 37 37 37 0 120.075 0.098 0.019 -0.002 -0.411
C2 C7 #6 O8 37 37 6 0 123.356 6.861 0.023 0.134 0.339
O8 C7 #6 C2 6 37 37 0 123.356 6.861 -0.008 -0.110 0.830
C6 C7 #6 O8 37 37 6 0 116.568 0.073 0.019 0.001 0.339
O8 C7 #6 C6 6 37 37 0 116.568 0.073 -0.008 -0.001 0.830
C10 C9 #7 O8 1 1 6 0 112.145 4.012 0.031 0.054 0.173
O8 C9 #7 C10 6 1 1 0 112.145 4.012 0.012 0.050 0.417
C10 C9 #7 H91 1 1 5 0 110.463 -0.086 0.031 -0.002 0.227
H91 C9 #7 C10 5 1 1 0 110.463 -0.086 0.003 0.000 0.070
C10 C9 #7 H92 1 1 5 0 111.359 0.810 0.031 0.014 0.227
H92 C9 #7 C10 5 1 1 0 111.359 0.810 0.005 0.001 0.070
O8 C9 #7 H91 6 1 5 0 106.869 -1.708 0.012 -0.022 0.436
H91 C9 #7 O8 5 1 6 0 106.869 -1.708 0.003 0.000 0.013
O8 C9 #7 H92 6 1 5 0 108.074 -0.503 0.012 -0.007 0.436
H92 C9 #7 O8 5 1 6 0 108.074 -0.503 0.005 0.000 0.013
H91 C9 #7 H92 5 1 5 0 107.719 -1.117 0.003 -0.001 0.115
H92 C9 #7 H91 5 1 5 0 107.719 -1.117 0.005 -0.002 0.115
C9 C10 #8 C11 1 1 57 0 107.043 -2.857 0.031 -0.067 0.300
C11 C10 #8 C9 57 1 1 0 107.043 -2.857 0.052 -0.112 0.300
C9 C10 #8 O1 1 1 6 0 110.474 2.341 0.031 0.032 0.173
O1 C10 #8 C9 6 1 1 0 110.474 2.341 0.020 0.048 0.417
C9 C10 #8 O16 1 1 6 0 108.862 0.729 0.031 0.010 0.173
O16 C10 #8 C9 6 1 1 0 108.862 0.729 0.025 0.019 0.417
C11 C10 #8 O1 57 1 6 0 107.637 -0.830 0.052 -0.032 0.300
O1 C10 #8 C11 6 1 57 0 107.637 -0.830 0.020 -0.012 0.300
C11 C10 #8 O16 57 1 6 0 108.021 -0.446 0.052 -0.017 0.300
O16 C10 #8 C11 6 1 57 0 108.021 -0.446 0.025 -0.008 0.300
O1 C10 #8 O16 6 1 6 0 114.510 3.142 0.020 0.049 0.320
O16 C10 #8 O1 6 1 6 0 114.510 3.142 0.025 0.064 0.320
C10 C11 #9 N12 1 57 55 0 122.968 5.103 0.052 0.199 0.300
N12 C11 #9 C10 55 57 1 0 122.968 5.103 0.005 0.018 0.300
C10 C11 #9 N15 1 57 55 0 123.732 5.867 0.052 0.229 0.300
N15 C11 #9 C10 55 57 1 0 123.732 5.867 0.004 0.019 0.300
N12 C11 #9 N15 55 57 55 0 113.285 -13.191 0.005 -0.020 0.125
N15 C11 #9 N12 55 57 55 0 113.285 -13.191 0.004 -0.017 0.125
C14 C13 #10 N12 1 1 55 0 103.149 -4.455 0.033 -0.110 0.300
N12 C13 #10 C14 55 1 1 0 103.149 -4.455 0.015 -0.051 0.300
C14 C13 #10 H131 1 1 5 0 112.038 1.489 0.033 0.028 0.227
H131 C13 #10 C14 5 1 1 0 112.038 1.489 0.000 0.000 0.070
C14 C13 #10 H132 1 1 5 0 111.991 1.442 0.033 0.027 0.227
H132 C13 #10 C14 5 1 1 0 111.991 1.442 0.000 0.000 0.070
N12 C13 #10 H131 55 1 5 0 109.594 1.087 0.015 0.016 0.397
H131 C13 #10 N12 5 1 55 0 109.594 1.087 0.000 0.000 0.030
N12 C13 #10 H132 55 1 5 0 109.575 1.068 0.015 0.016 0.397
H132 C13 #10 N12 5 1 55 0 109.575 1.068 0.000 0.000 0.030
H131 C13 #10 H132 5 1 5 0 110.249 1.413 0.000 0.000 0.115
H132 C13 #10 H131 5 1 5 0 110.249 1.413 0.000 0.000 0.115
C13 C14 #11 N15 1 1 55 0 103.201 -4.403 0.033 -0.109 0.300
N15 C14 #11 C13 55 1 1 0 103.201 -4.403 0.016 -0.054 0.300
C13 C14 #11 H141 1 1 5 0 112.037 1.488 0.033 0.028 0.227
H141 C14 #11 C13 5 1 1 0 112.037 1.488 0.000 0.000 0.070
C13 C14 #11 H142 1 1 5 0 112.000 1.451 0.033 0.027 0.227
H142 C14 #11 C13 5 1 1 0 112.000 1.451 0.000 0.000 0.070
N15 C14 #11 H141 55 1 5 0 109.559 1.052 0.016 0.017 0.397
H141 C14 #11 N15 5 1 55 0 109.559 1.052 0.000 0.000 0.030
N15 C14 #11 H142 55 1 5 0 109.551 1.044 0.016 0.017 0.397
H142 C14 #11 N15 5 1 55 0 109.551 1.044 0.000 0.000 0.030
H141 C14 #11 H142 5 1 5 0 110.248 1.412 0.000 0.000 0.115
H142 C14 #11 H141 5 1 5 0 110.248 1.412 0.000 0.000 0.115
O16 C17 #12 H171 6 1 5 0 111.158 2.581 0.005 0.014 0.436
H171 C17 #12 O16 5 1 6 0 111.158 2.581 0.001 0.000 0.013
O16 C17 #12 H172 6 1 5 0 110.690 2.113 0.005 0.012 0.436
H172 C17 #12 O16 5 1 6 0 110.690 2.113 0.000 0.000 0.013
O16 C17 #12 H173 6 1 5 0 108.030 -0.547 0.005 -0.003 0.436
H173 C17 #12 O16 5 1 6 0 108.030 -0.547 0.000 0.000 0.013
H171 C17 #12 H172 5 1 5 0 110.337 1.501 0.001 0.000 0.115
H172 C17 #12 H171 5 1 5 0 110.337 1.501 0.000 0.000 0.115
H171 C17 #12 H173 5 1 5 0 108.460 -0.376 0.001 0.000 0.115
H173 C17 #12 H171 5 1 5 0 108.460 -0.376 0.000 0.000 0.115
H172 C17 #12 H173 5 1 5 0 108.057 -0.779 0.000 0.000 0.115
H173 C17 #12 H172 5 1 5 0 108.057 -0.779 0.000 0.000 0.115
C2 O1 #13 C10 37 6 1 0 112.870 10.024 -0.006 -0.058 0.375
C10 O1 #13 C2 1 6 37 0 112.870 10.024 0.020 0.080 0.163
C7 O8 #14 C9 37 6 1 0 111.646 8.800 -0.008 -0.064 0.375
C9 O8 #14 C7 1 6 37 0 111.646 8.800 0.012 0.043 0.163
C10 O16 #15 C17 1 6 1 0 114.021 7.095 0.025 0.139 0.309
C17 O16 #15 C10 1 6 1 0 114.021 7.095 0.005 0.028 0.309
C11 N12 #16 C13 57 55 1 0 110.222 -10.384 0.005 -0.026 0.211
C13 N12 #16 C11 1 55 57 0 110.222 -10.384 0.015 -0.066 0.166
C11 N12 #16 H12 57 55 36 0 119.623 0.124 0.005 0.000 0.080
H12 N12 #16 C11 36 55 57 0 119.623 0.124 0.005 0.000 0.093
C13 N12 #16 H12 1 55 36 0 130.080 3.632 0.015 0.026 0.189
H12 N12 #16 C13 36 55 1 0 130.080 3.632 0.005 0.001 0.033
C11 N15 #17 C14 57 55 1 0 110.143 -10.463 0.004 -0.023 0.211
C14 N15 #17 C11 1 55 57 0 110.143 -10.463 0.016 -0.071 0.166
C11 N15 #17 H15 57 55 36 0 120.128 0.629 0.004 0.001 0.080
H15 N15 #17 C11 36 55 57 0 120.128 0.629 0.004 0.001 0.093
C14 N15 #17 H15 1 55 36 0 129.657 3.209 0.016 0.025 0.189
H15 N15 #17 C14 36 55 1 0 129.657 3.209 0.004 0.001 0.033
TOTAL STRETCH-BEND STRAIN ENERGY = 0.3968
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 C2 C7 O1 #13 37 37 37 6 0.000 0.000 0.048
C3 C2 O1 C7 #6 37 37 6 37 0.000 0.000 0.048
C7 C2 O1 C3 #2 37 37 6 37 0.000 0.000 0.048
C2 C3 C4 H3 #18 37 37 37 5 0.814 0.000 0.015
C2 C3 H3 C4 #3 37 37 5 37 -0.821 0.000 0.015
C4 C3 H3 C2 #1 37 37 5 37 0.811 0.000 0.015
C3 C4 C5 H4 #19 37 37 37 5 0.411 0.000 0.015
C3 C4 H4 C5 #4 37 37 5 37 -0.411 0.000 0.015
C5 C4 H4 C3 #2 37 37 5 37 0.410 0.000 0.015
C4 C5 C6 H5 #20 37 37 37 5 0.000 0.000 0.015
C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015
C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015
C5 C6 C7 H6 #21 37 37 37 5 -0.421 0.000 0.015
C5 C6 H6 C7 #6 37 37 5 37 0.421 0.000 0.015
C7 C6 H6 C5 #4 37 37 5 37 -0.422 0.000 0.015
C2 C7 C6 O8 #14 37 37 37 6 -0.299 0.000 0.048
C2 C7 O8 C6 #5 37 37 6 37 0.309 0.000 0.048
C6 C7 O8 C2 #1 37 37 6 37 -0.289 0.000 0.048
C10 C11 N12 N15 #17 1 57 55 55 -1.263 0.003 0.080
C10 C11 N15 N12 #16 1 57 55 55 1.275 0.003 0.080
N12 C11 N15 C10 #8 55 57 55 1 -1.154 0.002 0.080
C11 N12 C13 H12 #24 57 55 1 36 2.464 0.003 0.020
C11 N12 H12 C13 #10 57 55 36 1 -2.659 0.003 0.020
C13 N12 H12 C11 #9 1 55 36 57 3.022 0.004 0.020
C11 N15 C14 H15 #29 57 55 1 36 -2.421 0.003 0.020
C11 N15 H15 C14 #11 57 55 36 1 2.628 0.003 0.020
C14 N15 H15 C11 #9 1 55 36 57 -2.953 0.004 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0285
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C2 C3 #2 C4 #3 C5 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000
C2 C3 #2 C4 #3 H4 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000
C2 C7 #6 C6 #5 C5 37 37 37 37 0 -1.421 0.004 0.000 7.000 0.000
C2 C7 #6 C6 #5 H6 37 37 37 5 0 179.066 0.002 0.000 7.000 0.000
C2 C7 #6 O8 #14 C9 37 37 6 1 0 15.527 0.314 0.000 4.382 0.000
C2 O1 #13 C10 #8 C9 37 6 1 1 0 -41.463 0.044 0.000 0.000 0.200
C2 O1 #13 C10 #8 C11 37 6 1 57 0 -158.014 0.059 0.000 0.000 0.200
C2 O1 #13 C10 #8 O16 37 6 1 6 0 81.871 0.059 0.000 0.000 0.200
C3 C2 #1 C7 #6 C6 37 37 37 37 0 1.971 0.008 0.000 7.000 0.000
C3 C2 #1 C7 #6 O8 37 37 37 6 0 -178.386 0.006 0.000 7.000 0.000
C3 C2 #1 O1 #13 C10 37 37 6 1 0 -166.853 0.227 0.000 4.382 0.000
C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.501 0.001 0.000 7.000 0.000
C3 C4 #3 C5 #4 H5 37 37 37 5 0 -179.564 0.000 0.000 7.000 0.000
C4 C3 #2 C2 #1 C7 37 37 37 37 0 -1.281 0.003 0.000 7.000 0.000
C4 C3 #2 C2 #1 O1 37 37 37 6 0 178.754 0.003 0.000 7.000 0.000
C4 C5 #4 C6 #5 C7 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000
C4 C5 #4 C6 #5 H6 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000
C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.112 0.002 0.000 7.000 0.000
C5 C6 #5 C7 #6 O8 37 37 37 6 0 178.913 0.003 0.000 7.000 0.000
C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.973 0.000 0.000 7.000 0.000
C6 C7 #6 C2 #1 O1 37 37 37 6 0 -178.066 0.008 0.000 7.000 0.000
C6 C7 #6 O8 #14 C9 37 37 6 1 0 -164.819 0.301 0.000 4.382 0.000
C7 C2 #1 C3 #2 H3 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000
C7 C2 #1 O1 #13 C10 37 37 6 1 0 13.183 0.228 0.000 4.382 0.000
C7 C6 #5 C5 #4 H5 37 37 37 5 0 -179.749 0.000 0.000 7.000 0.000
C7 O8 #14 C9 #7 C10 37 6 1 1 0 -44.691 0.030 0.000 0.000 0.200
C7 O8 #14 C9 #7 H91 37 6 1 5 0 -165.878 0.014 0.000 0.000 0.106
C7 O8 #14 C9 #7 H92 37 6 1 5 0 78.432 0.023 0.000 0.000 0.106
C9 C10 #8 C11 #9 N12 1 1 57 55 0 87.025 0.000 0.000 0.000 0.000
C9 C10 #8 C11 #9 N15 1 1 57 55 0 -94.494 0.000 0.000 0.000 0.000
C9 C10 #8 O16 #15 C17 1 1 6 1 0 162.660 0.197 -0.681 0.755 0.755
C10 C11 #9 N12 #16 C13 1 57 55 1 0 178.741 0.005 0.000 10.000 0.000
C10 C11 #9 N12 #16 H12 1 57 55 36 0 1.575 0.008 0.000 10.000 0.000
C10 C11 #9 N15 #17 C14 1 57 55 1 0 -178.722 0.005 0.000 10.000 0.000
C10 C11 #9 N15 #17 H15 1 57 55 36 0 -1.522 0.007 0.000 10.000 0.000
C10 O16 #15 C17 #12 H171 1 6 1 5 0 53.309 0.679 0.571 0.319 0.570
C10 O16 #15 C17 #12 H172 1 6 1 5 0 -69.684 0.701 0.571 0.319 0.570
C10 O16 #15 C17 #12 H173 1 6 1 5 0 172.193 0.032 0.571 0.319 0.570
C11 C10 #8 C9 #7 O8 57 1 1 6 0 176.897 0.002 0.000 0.000 0.300
C11 C10 #8 C9 #7 H91 57 1 1 5 0 -64.008 0.003 0.000 0.000 0.300
C11 C10 #8 C9 #7 H92 57 1 1 5 0 55.645 0.004 0.000 0.000 0.300
C11 C10 #8 O16 #15 C17 57 1 6 1 0 -81.437 0.057 0.000 0.000 0.200
C11 N12 #16 C13 #10 C14 57 55 1 1 5 -0.072 0.000 0.000 0.000 0.000
C11 N12 #16 C13 #10 H131 57 55 1 5 0 119.411 -0.136 0.000 -0.058 -0.092
C11 N12 #16 C13 #10 H132 57 55 1 5 0 -119.491 -0.136 0.000 -0.058 -0.092
C11 N15 #17 C14 #11 C13 57 55 1 1 5 0.056 0.000 0.000 0.000 0.000
C11 N15 #17 C14 #11 H141 57 55 1 5 0 -119.438 -0.136 0.000 -0.058 -0.092
C11 N15 #17 C14 #11 H142 57 55 1 5 0 119.503 -0.136 0.000 -0.058 -0.092
C13 C14 #11 N15 #17 H15 1 1 55 36 0 -176.799 0.000 0.000 0.000 0.000
C13 N12 #16 C11 #9 N15 1 55 57 55 5 0.117 0.000 0.000 4.800 0.000
C14 C13 #10 N12 #16 H12 1 1 55 36 0 176.708 0.000 0.000 0.000 0.000
C14 N15 #17 C11 #9 N12 1 55 57 55 5 -0.110 0.000 0.000 4.800 0.000
C17 O16 #15 C10 #8 O1 1 6 1 6 0 38.465 0.136 0.229 -0.710 0.722
O1 C2 #1 C3 #2 H3 6 37 37 5 0 -0.299 0.000 0.000 7.000 0.000
O1 C2 #1 C7 #6 O8 6 37 37 6 0 1.576 0.005 0.000 7.000 0.000
O1 C10 #8 C9 #7 O8 6 1 1 6 0 59.978 1.353 0.408 1.397 0.961
O1 C10 #8 C9 #7 H91 6 1 1 5 0 179.073 0.000 -0.654 1.072 0.279
O1 C10 #8 C9 #7 H92 6 1 1 5 0 -61.275 0.341 -0.654 1.072 0.279
O1 C10 #8 C11 #9 N12 6 1 57 55 0 -154.200 0.000 0.000 0.000 0.000
O1 C10 #8 C11 #9 N15 6 1 57 55 0 24.280 0.000 0.000 0.000 0.000
O8 C7 #6 C6 #5 H6 6 37 37 5 0 -0.600 0.001 0.000 7.000 0.000
O8 C9 #7 C10 #8 O16 6 1 1 6 0 -66.572 1.489 0.408 1.397 0.961
O16 C10 #8 C9 #7 H91 6 1 1 5 0 52.523 0.160 -0.654 1.072 0.279
O16 C10 #8 C9 #7 H92 6 1 1 5 0 172.176 0.028 -0.654 1.072 0.279
O16 C10 #8 C11 #9 N12 6 1 57 55 0 -30.061 0.000 0.000 0.000 0.000
O16 C10 #8 C11 #9 N15 6 1 57 55 0 148.420 0.000 0.000 0.000 0.000
N12 C11 #9 N15 #17 H15 55 57 55 36 0 177.091 0.025 0.273 8.025 0.692
N12 C13 #10 C14 #11 N15 55 1 1 55 5 0.009 1.700 0.200 -0.800 1.500
N12 C13 #10 C14 #11 H141 55 1 1 5 0 117.779 0.299 0.000 0.000 0.300
N12 C13 #10 C14 #11 H142 55 1 1 5 0 -117.733 0.299 0.000 0.000 0.300
N15 C11 #9 N12 #16 H12 55 57 55 36 0 -177.049 0.026 0.273 8.025 0.692
N15 C14 #11 C13 #10 H131 55 1 1 5 0 -117.772 0.299 0.000 0.000 0.300
N15 C14 #11 C13 #10 H132 55 1 1 5 0 117.745 0.299 0.000 0.000 0.300
H3 C3 #2 C4 #3 H4 5 37 37 5 0 -0.413 0.000 0.000 7.000 0.000
H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000
H5 C5 #4 C6 #5 H6 5 37 37 5 0 -0.235 0.000 0.000 7.000 0.000
H12 N12 #16 C13 #10 H131 36 55 1 5 0 -63.809 -0.046 0.000 -0.058 0.084
H12 N12 #16 C13 #10 H132 36 55 1 5 0 57.288 -0.041 0.000 -0.058 0.084
H131 C13 #10 C14 #11 H141 5 1 1 5 0 -0.003 0.598 0.284 -1.386 0.314
H131 C13 #10 C14 #11 H142 5 1 1 5 0 124.486 -0.570 0.284 -1.386 0.314
H132 C13 #10 C14 #11 H141 5 1 1 5 0 -124.485 -0.570 0.284 -1.386 0.314
H132 C13 #10 C14 #11 H142 5 1 1 5 0 0.003 0.598 0.284 -1.386 0.314
H141 C14 #11 N15 #17 H15 5 1 55 36 0 63.707 -0.046 0.000 -0.058 0.084
H142 C14 #11 N15 #17 H15 5 1 55 36 0 -57.352 -0.041 0.000 -0.058 0.084
TOTAL TORSION STRAIN ENERGY = 8.8363
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
107.836 26.924 59.428 -32.503 79.112 1.801
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C5 #4 C2 #1 2.789 4.044 5.922 -1.878 -1.086 4.193 0.068
C6 #5 C3 #2 2.793 3.980 5.838 -1.858 1.971 4.193 0.068
C7 #6 C4 #3 2.788 4.050 5.929 -1.879 -1.086 4.193 0.068
C9 #7 C2 #1 2.690 4.263 6.195 -1.932 2.100 4.075 0.067
C9 #7 C3 #2 4.073 -0.067 0.067 -0.133 -3.383 4.075 0.067
C9 #7 C6 #5 3.586 0.018 0.324 -0.306 -2.877 4.075 0.067
C10 #8 C3 #2 3.610 0.006 0.299 -0.293 -6.787 4.075 0.067
C10 #8 C6 #5 4.103 -0.066 0.061 -0.127 -7.975 4.075 0.067
C10 #8 C7 #6 2.720 3.838 5.640 -1.802 4.934 4.075 0.067
C11 #9 C2 #1 3.598 0.004 0.292 -0.288 3.401 4.055 0.066
C11 #9 C7 #6 4.120 -0.065 0.054 -0.119 3.967 4.055 0.066
C13 #10 C9 #7 4.439 -0.048 0.014 -0.062 10.139 3.938 0.068
C13 #10 C10 #8 3.749 -0.061 0.126 -0.187 21.338 3.938 0.068
C14 #11 C9 #7 4.476 -0.046 0.013 -0.058 10.055 3.938 0.068
C14 #11 C10 #8 3.753 -0.061 0.124 -0.185 21.316 3.938 0.068
C17 #12 C2 #1 3.482 0.088 0.458 -0.370 2.172 4.075 0.067
C17 #12 C3 #2 4.267 -0.062 0.037 -0.098 -3.231 4.075 0.067
C17 #12 C7 #6 4.066 -0.067 0.068 -0.135 1.864 4.075 0.067
C17 #12 C9 #7 3.712 -0.056 0.143 -0.200 5.191 3.938 0.068
C17 #12 C11 #9 3.067 0.566 1.226 -0.659 13.509 3.914 0.068
O1 #13 C4 #3 3.637 -0.041 0.169 -0.210 3.673 3.936 0.063
O1 #13 C5 #4 4.157 -0.057 0.031 -0.088 4.292 3.936 0.063
O1 #13 C6 #5 3.693 -0.050 0.140 -0.190 3.618 3.936 0.063
O1 #13 C14 #11 4.176 -0.052 0.018 -0.070 -13.944 3.771 0.068
O1 #13 C17 #12 2.756 1.464 2.496 -1.032 -9.008 3.771 0.068
O8 #14 C3 #2 3.692 -0.050 0.140 -0.190 3.619 3.936 0.063
O8 #14 C4 #3 4.155 -0.057 0.031 -0.088 4.294 3.936 0.063
O8 #14 C5 #4 3.635 -0.041 0.170 -0.211 3.675 3.936 0.063
O8 #14 C11 #9 3.746 -0.069 0.068 -0.137 -14.362 3.742 0.069
O8 #14 C17 #12 4.113 -0.055 0.022 -0.077 -8.097 3.771 0.068
O8 #14 O1 #13 2.906 0.310 0.879 -0.568 11.072 3.558 0.076
O16 #15 C2 #1 3.074 0.551 1.174 -0.623 -3.684 3.936 0.063
O16 #15 C3 #2 4.226 -0.054 0.025 -0.079 6.523 3.936 0.063
O16 #15 C6 #5 4.504 -0.041 0.011 -0.052 6.124 3.936 0.063
O16 #15 C7 #6 3.277 0.168 0.581 -0.412 -4.611 3.936 0.063
O16 #15 C13 #10 4.184 -0.051 0.018 -0.069 -21.500 3.771 0.068
O16 #15 O8 #14 2.942 0.240 0.765 -0.525 16.897 3.558 0.076
N12 #16 C9 #7 3.230 0.123 0.528 -0.405 -16.878 3.819 0.068
N12 #16 C17 #12 3.405 -0.004 0.284 -0.288 -21.368 3.819 0.068
N12 #16 O1 #13 3.602 -0.074 0.079 -0.153 19.628 3.621 0.074
N12 #16 O16 #15 2.768 0.888 1.729 -0.841 39.299 3.621 0.074
N15 #17 C2 #1 3.994 -0.064 0.060 -0.125 -5.378 3.975 0.064
N15 #17 C9 #7 3.303 0.056 0.407 -0.351 -16.509 3.819 0.068
N15 #17 C17 #12 4.033 -0.062 0.034 -0.095 -18.079 3.819 0.068
N15 #17 O1 #13 2.746 0.991 1.876 -0.885 25.638 3.621 0.074
N15 #17 O16 #15 3.595 -0.074 0.081 -0.154 30.375 3.621 0.074
H3 #18 C5 #4 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025
H3 #18 C6 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025
H3 #18 C7 #6 3.407 -0.005 0.094 -0.099 0.892 3.793 0.025
H3 #18 O1 #13 2.575 0.351 0.721 -0.370 -5.158 3.325 0.035
H4 #19 C2 #1 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025
H4 #19 C6 #5 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H4 #19 C7 #6 3.876 -0.024 0.019 -0.043 1.047 3.793 0.025
H4 #19 H3 #18 2.477 0.056 0.197 -0.141 2.218 2.970 0.022
H5 #20 C2 #1 3.877 -0.024 0.019 -0.043 1.047 3.793 0.025
H5 #20 C3 #2 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025
H5 #20 C7 #6 3.399 -0.004 0.096 -0.100 0.894 3.793 0.025
H5 #20 H4 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022
H6 #21 C2 #1 3.404 -0.005 0.095 -0.099 0.892 3.793 0.025
H6 #21 C3 #2 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025
H6 #21 C4 #3 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025
H6 #21 O8 #14 2.568 0.366 0.742 -0.377 -5.173 3.325 0.035
H6 #21 H5 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H91 #22 C2 #1 3.729 -0.024 0.031 -0.055 0.000 3.793 0.025
H91 #22 C7 #6 3.222 0.039 0.181 -0.142 0.000 3.793 0.025
H91 #22 C11 #9 2.728 0.339 0.664 -0.325 0.000 3.563 0.029
H91 #22 O1 #13 3.393 -0.035 0.027 -0.062 0.000 3.325 0.035
H91 #22 O16 #15 2.630 0.253 0.575 -0.323 0.000 3.325 0.035
H91 #22 N12 #16 3.048 -0.004 0.132 -0.136 0.000 3.409 0.033
H92 #23 C2 #1 2.979 0.198 0.433 -0.235 0.000 3.793 0.025
H92 #23 C6 #5 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025
H92 #23 C7 #6 2.711 0.688 1.118 -0.430 0.000 3.793 0.025
H92 #23 C11 #9 2.673 0.447 0.817 -0.370 0.000 3.563 0.029
H92 #23 O1 #13 2.738 0.121 0.370 -0.249 0.000 3.325 0.035
H92 #23 O16 #15 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035
H92 #23 N12 #16 3.569 -0.030 0.018 -0.049 0.000 3.409 0.033
H92 #23 N15 #17 3.105 -0.015 0.106 -0.121 0.000 3.409 0.033
H12 #24 C9 #7 3.301 -0.033 0.030 -0.063 12.486 3.276 0.033
H12 #24 C10 #8 2.678 0.132 0.376 -0.245 27.318 3.276 0.033
H12 #24 C14 #11 3.365 -0.032 0.023 -0.055 16.066 3.276 0.033
H12 #24 C17 #12 3.176 -0.032 0.049 -0.081 12.969 3.276 0.033
H12 #24 O16 #15 2.452 -0.019 0.021 -0.039 -33.446 2.469 0.019
H12 #24 N15 #17 3.152 -0.036 0.035 -0.071 -27.788 3.146 0.036
H12 #24 H91 #22 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021
H131 #25 C11 #9 3.020 0.049 0.218 -0.169 0.000 3.563 0.029
H131 #25 N15 #17 3.108 -0.015 0.104 -0.120 0.000 3.409 0.033
H131 #25 H12 #24 2.677 -0.020 0.036 -0.056 0.000 2.792 0.021
H132 #26 C11 #9 3.020 0.049 0.217 -0.169 0.000 3.563 0.029
H132 #26 N15 #17 3.107 -0.015 0.105 -0.120 0.000 3.409 0.033
H132 #26 H12 #24 2.647 -0.018 0.041 -0.060 0.000 2.792 0.021
H141 #27 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029
H141 #27 N12 #16 3.106 -0.015 0.105 -0.120 0.000 3.409 0.033
H141 #27 H131 #25 2.361 0.142 0.334 -0.191 0.000 2.970 0.022
H141 #27 H132 #26 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022
H142 #28 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029
H142 #28 N12 #16 3.105 -0.015 0.105 -0.120 0.000 3.409 0.033
H142 #28 H131 #25 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022
H142 #28 H132 #26 2.360 0.144 0.336 -0.192 0.000 2.970 0.022
H15 #29 C2 #1 3.542 -0.029 0.019 -0.048 3.432 3.403 0.031
H15 #29 C9 #7 3.438 -0.030 0.018 -0.048 11.996 3.276 0.033
H15 #29 C10 #8 2.701 0.111 0.342 -0.232 27.093 3.276 0.033
H15 #29 C13 #10 3.365 -0.032 0.023 -0.056 16.066 3.276 0.033
H15 #29 O1 #13 2.423 -0.019 0.024 -0.043 -21.902 2.469 0.019
H15 #29 N12 #16 3.154 -0.036 0.035 -0.071 -27.770 3.146 0.036
H15 #29 H141 #27 2.672 -0.019 0.037 -0.056 0.000 2.792 0.021
H15 #29 H142 #28 2.642 -0.018 0.042 -0.061 0.000 2.792 0.021
H171 #30 C2 #1 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025
H171 #30 C10 #8 2.638 0.585 1.004 -0.419 0.000 3.599 0.028
H171 #30 C11 #9 2.761 0.284 0.585 -0.301 0.000 3.563 0.029
H171 #30 O1 #13 2.896 0.021 0.194 -0.174 0.000 3.325 0.035
H171 #30 N12 #16 3.021 0.003 0.147 -0.144 0.000 3.409 0.033
H171 #30 N15 #17 3.508 -0.032 0.023 -0.054 0.000 3.409 0.033
H172 #31 C2 #1 2.989 0.188 0.418 -0.231 0.000 3.793 0.025
H172 #31 C3 #2 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025
H172 #31 C7 #6 3.714 -0.024 0.032 -0.056 0.000 3.793 0.025
H172 #31 C10 #8 2.756 0.330 0.647 -0.317 0.000 3.599 0.028
H172 #31 C11 #9 3.685 -0.027 0.019 -0.046 0.000 3.563 0.029
H172 #31 O1 #13 2.575 0.352 0.722 -0.370 0.000 3.325 0.035
H173 #32 C10 #8 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4-METHYL-5-(2-(2-PYRAZINYL)VINYL)-3H-1,2-DITHIOLE-3-THIONE 981051411
New Structure Name/Conformational Index: DUVHUX10
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON O OR S 2
SUBRING 1 has 6 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S S2 #2 S S3 #3 S=C N1 #4 NPYD
N2 #5 NPYD C1 #6 CB C2 #7 CB C3 #8 CB
C4 #9 CB C5 #10 C=C C6 #11 C=C C7 #12 CSS
C8 #13 C=C C9 #14 C=C C10 #15 CR H2 #16 HC
H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC
H101 #21 HC H102 #22 HC H103 #23 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 S2 #2 15 S3 #3 16 N1 #4 38
N2 #5 38 C1 #6 37 C2 #7 37 C3 #8 37
C4 #9 37 C5 #10 2 C6 #11 2 C7 #12 3
C8 #13 2 C9 #14 2 C10 #15 1 H2 #16 5
H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5
H101 #21 5 H102 #22 5 H103 #23 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 N1 #4 0.000
N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000
C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000
C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H2 #16 0.000
H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000
H101 #21 0.000 H102 #22 0.000 H103 #23 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.101 S2 #2 -0.141 S3 #3 -0.380 N1 #4 -0.620
N2 #5 -0.620 C1 #6 0.338 C2 #7 0.160 C3 #8 0.160
C4 #9 0.160 C5 #10 -0.178 C6 #11 -0.150 C7 #12 0.507
C8 #13 -0.124 C9 #14 0.101 C10 #15 0.138 H2 #16 0.150
H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150
H101 #21 0.000 H102 #22 0.000 H103 #23 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 64.08286
Bond Stretching 2.64179
Angle Bending 4.60321
Out-of-Plane Bending 0.04476
Stretch-Bend 0.93025
Bond Torsion
Rotatable Bonds -1.13858
Ring Bonds -0.21490
Total Torsion -1.35348
Nonbonded
vdW Repulsion 51.53873
vdW Attraction -24.95874
Net vdW 26.57999
Electrostatic 30.63635
RMS gradient = 2.98E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 S2 #2 15 15 0 2.028 2.050 -0.022 0.094 2.531
S1 #1 C9 #14 15 2 0 1.748 1.720 0.028 0.202 3.896
S2 #2 C7 #12 15 3 0 1.757 1.748 0.009 0.022 3.536
S3 #3 C7 #12 16 3 0 1.677 1.665 0.012 0.046 4.735
N1 #4 C1 #6 38 37 0 1.357 1.333 0.024 0.219 5.737
N1 #4 C4 #9 38 37 0 1.354 1.333 0.021 0.175 5.737
N2 #5 C2 #7 38 37 0 1.357 1.333 0.024 0.224 5.737
N2 #5 C3 #8 38 37 0 1.351 1.333 0.018 0.123 5.737
C1 #6 C2 #7 37 37 0 1.394 1.374 0.020 0.148 5.573
C1 #6 C5 #10 37 2 1 1.471 1.449 0.022 0.161 5.007
C2 #7 H2 #16 37 5 0 1.085 1.084 0.001 0.000 5.306
C3 #8 C4 #9 37 37 0 1.384 1.374 0.010 0.039 5.573
C3 #8 H3 #17 37 5 0 1.084 1.084 0.000 0.000 5.306
C4 #9 H4 #18 37 5 0 1.084 1.084 0.000 0.000 5.306
C5 #10 C6 #11 2 2 0 1.346 1.333 0.013 0.114 9.505
C5 #10 H5 #19 2 5 0 1.086 1.083 0.003 0.002 5.170
C6 #11 C9 #14 2 2 1 1.460 1.430 0.030 0.327 5.310
C6 #11 H6 #20 2 5 0 1.089 1.083 0.006 0.013 5.170
C7 #12 C8 #13 3 2 1 1.502 1.468 0.034 0.346 4.565
C8 #13 C9 #14 2 2 0 1.353 1.333 0.020 0.254 9.505
C8 #13 C10 #15 2 1 0 1.502 1.482 0.020 0.129 4.539
C10 #15 H101 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #15 H102 #22 1 5 0 1.095 1.093 0.002 0.002 4.766
C10 #15 H103 #23 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 2.6418
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
S2 S1 #1 C9 15 15 2 0 94.397 97.789 -3.392 0.376 1.457
S1 S2 #2 C7 15 15 3 0 95.661 99.399 -3.738 0.441 1.403
C1 N1 #4 C4 37 38 37 0 115.904 115.406 0.498 0.006 1.085
C2 N2 #5 C3 37 38 37 0 115.076 115.406 -0.330 0.003 1.085
N1 C1 #6 C2 38 37 37 0 120.958 126.139 -5.181 0.363 0.596
N1 C1 #6 C5 38 37 2 1 117.975 117.220 0.755 0.013 1.029
C2 C1 #6 C5 37 37 2 1 121.067 119.695 1.372 0.029 0.712
N2 C2 #7 C1 38 37 37 0 123.199 126.139 -2.940 0.115 0.596
N2 C2 #7 H2 38 37 5 0 114.985 115.588 -0.603 0.006 0.693
C1 C2 #7 H2 37 37 5 0 121.816 120.571 1.245 0.019 0.563
N2 C3 #8 C4 38 37 37 0 122.264 126.139 -3.875 0.201 0.596
N2 C3 #8 H3 38 37 5 0 116.131 115.588 0.543 0.004 0.693
C4 C3 #8 H3 37 37 5 0 121.605 120.571 1.034 0.013 0.563
N1 C4 #9 C3 38 37 37 0 122.599 126.139 -3.540 0.168 0.596
N1 C4 #9 H4 38 37 5 0 115.970 115.588 0.382 0.002 0.693
C3 C4 #9 H4 37 37 5 0 121.430 120.571 0.859 0.009 0.563
C1 C5 #10 C6 37 2 2 1 123.652 117.508 6.144 0.474 0.598
C1 C5 #10 H5 37 2 5 1 115.226 117.423 -2.197 0.053 0.491
C6 C5 #10 H5 2 2 5 0 121.119 121.004 0.115 0.000 0.535
C5 C6 #11 C9 2 2 2 1 127.013 121.550 5.463 0.470 0.747
C5 C6 #11 H6 2 2 5 0 117.219 121.004 -3.785 0.172 0.535
C9 C6 #11 H6 2 2 5 1 115.768 118.442 -2.674 0.074 0.463
S2 C7 #12 S3 15 3 16 0 120.993 124.329 -3.336 0.245 0.981
S2 C7 #12 C8 15 3 2 1 111.418 112.105 -0.687 0.011 1.057
S3 C7 #12 C8 16 3 2 1 127.574 124.850 2.724 0.141 0.881
C7 C8 #13 C9 3 2 2 1 115.273 111.297 3.976 0.184 0.545
C7 C8 #13 C10 3 2 1 1 117.911 116.104 1.807 0.049 0.698
C9 C8 #13 C10 2 2 1 0 126.787 122.141 4.646 0.308 0.672
S1 C9 #14 C6 15 2 2 1 118.695 119.466 -0.771 0.012 0.949
S1 C9 #14 C8 15 2 2 0 117.613 121.553 -3.940 0.325 0.931
C6 C9 #14 C8 2 2 2 1 123.483 121.550 1.933 0.060 0.747
C8 C10 #15 H101 2 1 5 0 113.235 110.292 2.943 0.118 0.632
C8 C10 #15 H102 2 1 5 0 110.784 110.292 0.492 0.003 0.632
C8 C10 #15 H103 2 1 5 0 110.473 110.292 0.181 0.000 0.632
H101 C10 #15 H102 5 1 5 0 105.597 108.836 -3.239 0.121 0.516
H101 C10 #15 H103 5 1 5 0 107.763 108.836 -1.073 0.013 0.516
H102 C10 #15 H103 5 1 5 0 108.772 108.836 -0.064 0.000 0.516
TOTAL ANGLE STRAIN ENERGY = 4.6032
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
S2 S1 #1 C9 15 15 2 0 94.397 -3.392 -0.022 0.047 0.250
C9 S1 #1 S2 2 15 15 0 94.397 -3.392 0.028 -0.059 0.250
S1 S2 #2 C7 15 15 3 0 95.661 -3.738 -0.022 0.052 0.250
C7 S2 #2 S1 3 15 15 0 95.661 -3.738 0.009 -0.022 0.250
C1 N1 #4 C4 37 38 37 0 115.904 0.498 0.024 -0.010 -0.342
C4 N1 #4 C1 37 38 37 0 115.904 0.498 0.021 -0.009 -0.342
C2 N2 #5 C3 37 38 37 0 115.076 -0.330 0.024 0.007 -0.342
C3 N2 #5 C2 37 38 37 0 115.076 -0.330 0.018 0.005 -0.342
N1 C1 #6 C2 38 37 37 0 120.958 -5.181 0.024 0.143 -0.466
C2 C1 #6 N1 37 37 38 0 120.958 -5.181 0.020 0.108 -0.424
N1 C1 #6 C5 38 37 2 1 117.975 0.755 0.024 0.013 0.300
C5 C1 #6 N1 2 37 38 1 117.975 0.755 0.022 0.012 0.300
C2 C1 #6 C5 37 37 2 1 121.067 1.372 0.020 0.016 0.235
C5 C1 #6 C2 2 37 37 1 121.067 1.372 0.022 0.024 0.321
N2 C2 #7 C1 38 37 37 0 123.199 -2.940 0.024 0.082 -0.466
C1 C2 #7 N2 37 37 38 0 123.199 -2.940 0.020 0.061 -0.424
N2 C2 #7 H2 38 37 5 0 114.985 -0.603 0.024 -0.014 0.389
H2 C2 #7 N2 5 37 38 0 114.985 -0.603 0.001 0.000 0.267
C1 C2 #7 H2 37 37 5 0 121.816 1.245 0.020 0.015 0.250
H2 C2 #7 C1 5 37 37 0 121.816 1.245 0.001 0.001 0.279
N2 C3 #8 C4 38 37 37 0 122.264 -3.875 0.018 0.080 -0.466
C4 C3 #8 N2 37 37 38 0 122.264 -3.875 0.010 0.041 -0.424
N2 C3 #8 H3 38 37 5 0 116.131 0.543 0.018 0.009 0.389
H3 C3 #8 N2 5 37 38 0 116.131 0.543 0.000 0.000 0.267
C4 C3 #8 H3 37 37 5 0 121.605 1.034 0.010 0.007 0.250
H3 C3 #8 C4 5 37 37 0 121.605 1.034 0.000 0.000 0.279
N1 C4 #9 C3 38 37 37 0 122.599 -3.540 0.021 0.087 -0.466
C3 C4 #9 N1 37 37 38 0 122.599 -3.540 0.010 0.038 -0.424
N1 C4 #9 H4 38 37 5 0 115.970 0.382 0.021 0.008 0.389
H4 C4 #9 N1 5 37 38 0 115.970 0.382 0.000 0.000 0.267
C3 C4 #9 H4 37 37 5 0 121.430 0.859 0.010 0.005 0.250
H4 C4 #9 C3 5 37 37 0 121.430 0.859 0.000 0.000 0.279
C1 C5 #10 C6 37 2 2 2 123.652 6.144 0.022 0.057 0.172
C6 C5 #10 C1 2 2 37 2 123.652 6.144 0.013 0.029 0.143
C1 C5 #10 H5 37 2 5 2 115.226 -2.197 0.022 -0.034 0.288
H5 C5 #10 C1 5 2 37 2 115.226 -2.197 0.003 -0.002 0.153
C6 C5 #10 H5 2 2 5 0 121.119 0.115 0.013 0.001 0.207
H5 C5 #10 C6 5 2 2 0 121.119 0.115 0.003 0.000 0.157
C5 C6 #11 C9 2 2 2 1 127.013 5.463 0.013 0.039 0.219
C9 C6 #11 C5 2 2 2 1 127.013 5.463 0.030 0.103 0.250
C5 C6 #11 H6 2 2 5 0 117.219 -3.785 0.013 -0.026 0.207
H6 C6 #11 C5 5 2 2 0 117.219 -3.785 0.006 -0.009 0.157
C9 C6 #11 H6 2 2 5 1 115.768 -2.674 0.030 -0.054 0.267
H6 C6 #11 C9 5 2 2 1 115.768 -2.674 0.006 -0.006 0.159
S2 C7 #12 S3 15 3 16 0 120.993 -3.336 0.009 -0.039 0.500
S3 C7 #12 S2 16 3 15 0 120.993 -3.336 0.012 -0.049 0.500
S2 C7 #12 C8 15 3 2 1 111.418 -0.687 0.009 -0.008 0.500
C8 C7 #12 S2 2 3 15 1 111.418 -0.687 0.034 -0.017 0.300
S3 C7 #12 C8 16 3 2 1 127.574 2.724 0.012 0.040 0.500
C8 C7 #12 S3 2 3 16 1 127.574 2.724 0.034 0.069 0.300
C7 C8 #13 C9 3 2 2 2 115.273 3.976 0.034 0.038 0.112
C9 C8 #13 C7 2 2 3 2 115.273 3.976 0.020 0.030 0.155
C7 C8 #13 C10 3 2 1 2 117.911 1.807 0.034 0.044 0.292
C10 C8 #13 C7 1 2 3 2 117.911 1.807 0.020 0.022 0.244
C9 C8 #13 C10 2 2 1 0 126.787 4.646 0.020 0.047 0.207
C10 C8 #13 C9 1 2 2 0 126.787 4.646 0.020 0.048 0.203
S1 C9 #14 C6 15 2 2 1 118.695 -0.771 0.028 -0.027 0.500
C6 C9 #14 S1 2 2 15 1 118.695 -0.771 0.030 -0.018 0.300
S1 C9 #14 C8 15 2 2 0 117.613 -3.940 0.028 -0.137 0.500
C8 C9 #14 S1 2 2 15 0 117.613 -3.940 0.020 -0.058 0.300
C6 C9 #14 C8 2 2 2 1 123.483 1.933 0.030 0.037 0.250
C8 C9 #14 C6 2 2 2 1 123.483 1.933 0.020 0.021 0.219
C8 C10 #15 H101 2 1 5 0 113.235 2.943 0.020 0.035 0.234
H101 C10 #15 C8 5 1 2 0 113.235 2.943 0.000 0.000 0.088
C8 C10 #15 H102 2 1 5 0 110.784 0.492 0.020 0.006 0.234
H102 C10 #15 C8 5 1 2 0 110.784 0.492 0.002 0.000 0.088
C8 C10 #15 H103 2 1 5 0 110.473 0.181 0.020 0.002 0.234
H103 C10 #15 C8 5 1 2 0 110.473 0.181 0.002 0.000 0.088
H101 C10 #15 H102 5 1 5 0 105.597 -3.239 0.000 0.000 0.115
H102 C10 #15 H101 5 1 5 0 105.597 -3.239 0.002 -0.002 0.115
H101 C10 #15 H103 5 1 5 0 107.763 -1.073 0.000 0.000 0.115
H103 C10 #15 H101 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115
H102 C10 #15 H103 5 1 5 0 108.772 -0.064 0.002 0.000 0.115
H103 C10 #15 H102 5 1 5 0 108.772 -0.064 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.9302
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 C5 #10 38 37 37 2 -0.095 0.000 0.035
N1 C1 C5 C2 #7 38 37 2 37 0.092 0.000 0.035
C2 C1 C5 N1 #4 37 37 2 38 -0.095 0.000 0.035
N2 C2 C1 H2 #16 38 37 37 5 0.000 0.000 0.046
N2 C2 H2 C1 #6 38 37 5 37 0.000 0.000 0.046
C1 C2 H2 N2 #5 37 37 5 38 0.000 0.000 0.046
N2 C3 C4 H3 #17 38 37 37 5 0.000 0.000 0.046
N2 C3 H3 C4 #9 38 37 5 37 0.000 0.000 0.046
C4 C3 H3 N2 #5 37 37 5 38 0.000 0.000 0.046
N1 C4 C3 H4 #18 38 37 37 5 0.000 0.000 0.046
N1 C4 H4 C3 #8 38 37 5 37 0.000 0.000 0.046
C3 C4 H4 N1 #4 37 37 5 38 0.000 0.000 0.046
C1 C5 C6 H5 #19 37 2 2 5 0.503 0.000 0.017
C1 C5 H5 C6 #11 37 2 5 2 -0.463 0.000 0.017
C6 C5 H5 C1 #6 2 2 5 37 0.489 0.000 0.017
C5 C6 C9 H6 #20 2 2 2 5 0.157 0.000 0.013
C5 C6 H6 C9 #14 2 2 5 2 -0.141 0.000 0.013
C9 C6 H6 C5 #10 2 2 5 2 0.139 0.000 0.013
S2 C7 S3 C8 #13 15 3 16 2 -1.190 0.004 0.130
S2 C7 C8 S3 #3 15 3 2 16 1.096 0.003 0.130
S3 C7 C8 S2 #2 16 3 2 15 -1.287 0.005 0.130
C7 C8 C9 C10 #15 3 2 2 1 1.620 0.001 0.026
C7 C8 C10 C9 #14 3 2 1 2 -1.658 0.002 0.026
C9 C8 C10 C7 #12 2 2 1 3 1.829 0.002 0.026
S1 C9 C6 C8 #13 15 2 2 2 -4.493 0.009 0.020
S1 C9 C8 C6 #11 15 2 2 2 4.448 0.009 0.020
C6 C9 C8 S1 #1 2 2 2 15 -4.726 0.010 0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 S2 #2 C7 #12 S3 15 15 3 16 0 159.246 0.179 0.000 1.423 0.000
S1 S2 #2 C7 #12 C8 15 15 3 2 2 -22.032 0.200 0.000 1.423 0.000
S1 C9 #14 C6 #11 C5 15 2 2 2 1 -22.470 0.263 0.000 1.800 0.000
S1 C9 #14 C6 #11 H6 15 2 2 5 1 157.356 0.267 0.000 1.800 0.000
S1 C9 #14 C8 #13 C7 15 2 2 3 0 3.077 0.035 0.000 12.000 0.000
S1 C9 #14 C8 #13 C10 15 2 2 1 0 -178.945 0.004 0.000 12.000 0.000
S2 S1 #1 C9 #14 C6 15 15 2 2 2 168.908 0.053 0.000 1.423 0.000
S2 S1 #1 C9 #14 C8 15 15 2 2 0 -16.164 0.110 0.000 1.423 0.000
S2 C7 #12 C8 #13 C9 15 3 2 2 1 14.992 0.167 0.000 2.500 0.000
S2 C7 #12 C8 #13 C10 15 3 2 1 1 -163.175 0.209 0.000 2.500 0.000
S3 C7 #12 C8 #13 C9 16 3 2 2 1 -166.391 0.138 0.000 2.500 0.000
S3 C7 #12 C8 #13 C10 16 3 2 1 1 15.442 0.177 0.000 2.500 0.000
N1 C1 #6 C2 #7 N2 38 37 37 38 0 -0.021 0.000 0.000 7.000 0.000
N1 C1 #6 C2 #7 H2 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000
N1 C1 #6 C5 #10 C6 38 37 2 2 1 0.985 0.001 0.000 2.000 0.000
N1 C1 #6 C5 #10 H5 38 37 2 5 1 -178.459 0.001 0.000 2.000 0.000
N1 C4 #9 C3 #8 N2 38 37 37 38 0 0.003 0.000 0.000 7.000 0.000
N1 C4 #9 C3 #8 H3 38 37 37 5 0 -179.995 0.000 0.000 7.000 0.000
N2 C2 #7 C1 #6 C5 38 37 37 2 0 -179.910 0.000 0.000 7.000 0.000
N2 C3 #8 C4 #9 H4 38 37 37 5 0 -179.994 0.000 0.000 7.000 0.000
C1 N1 #4 C4 #9 C3 37 38 37 37 0 -0.067 0.000 0.000 7.000 0.000
C1 N1 #4 C4 #9 H4 37 38 37 5 0 179.931 0.000 0.000 7.000 0.000
C1 C2 #7 N2 #5 C3 37 37 38 37 0 -0.043 0.000 0.000 7.000 0.000
C1 C5 #10 C6 #11 C9 37 2 2 2 0 179.870 0.000 0.000 12.000 0.000
C1 C5 #10 C6 #11 H6 37 2 2 5 0 0.047 0.000 0.000 12.000 0.000
C2 N2 #5 C3 #8 C4 37 38 37 37 0 0.051 0.000 0.000 7.000 0.000
C2 N2 #5 C3 #8 H3 37 38 37 5 0 -179.950 0.000 0.000 7.000 0.000
C2 C1 #6 N1 #4 C4 37 37 38 37 0 0.074 0.000 0.000 7.000 0.000
C2 C1 #6 C5 #10 C6 37 37 2 2 1 -179.123 0.001 0.000 1.542 0.434
C2 C1 #6 C5 #10 H5 37 37 2 5 1 1.433 -0.356 0.000 1.308 -0.357
C3 N2 #5 C2 #7 H2 37 38 37 5 0 179.935 0.000 0.000 7.000 0.000
C4 N1 #4 C1 #6 C5 37 38 37 2 0 179.967 0.000 0.000 7.000 0.000
C5 C1 #6 C2 #7 H2 2 37 37 5 0 0.114 0.000 0.000 7.000 0.000
C5 C6 #11 C9 #14 C8 2 2 2 2 1 162.920 0.306 0.094 1.621 0.877
C6 C9 #14 C8 #13 C7 2 2 2 3 0 177.743 0.019 0.000 12.000 0.000
C6 C9 #14 C8 #13 C10 2 2 2 1 0 -4.280 0.067 0.000 12.000 0.000
C7 S2 #2 S1 #1 C9 3 15 15 2 0 19.952 -1.573 -1.400 -8.300 1.000
C7 C8 #13 C10 #15 H101 3 2 1 5 2 164.644 -0.017 0.000 0.000 -0.108
C7 C8 #13 C10 #15 H102 3 2 1 5 2 46.226 -0.013 0.000 0.000 -0.108
C7 C8 #13 C10 #15 H103 3 2 1 5 2 -74.380 -0.015 0.000 0.000 -0.108
C8 C9 #14 C6 #11 H6 2 2 2 5 1 -17.255 -0.269 0.317 1.421 -0.870
C9 C6 #11 C5 #10 H5 2 2 2 5 0 -0.718 0.002 0.000 12.000 0.000
C9 C8 #13 C10 #15 H101 2 2 1 5 0 -13.286 0.000 0.501 -0.410 -0.535
C9 C8 #13 C10 #15 H102 2 2 1 5 0 -131.705 -0.631 0.501 -0.410 -0.535
C9 C8 #13 C10 #15 H103 2 2 1 5 0 107.690 -0.679 0.501 -0.410 -0.535
H3 C3 #8 C4 #9 H4 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000
H5 C5 #10 C6 #11 H6 5 2 2 5 0 179.459 0.001 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -1.3535
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
56.078 26.580 51.539 -24.959 30.636 -1.139
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
S3 #3 S1 #1 4.418 -0.258 0.360 -0.618 2.139 4.529 0.263
N2 #5 N1 #4 2.834 0.960 1.822 -0.862 33.190 3.735 0.072
C1 #6 S1 #1 4.634 -0.112 0.048 -0.160 -2.423 4.286 0.134
C3 #8 C1 #6 2.693 5.604 7.946 -2.342 4.916 4.193 0.068
C4 #9 C2 #7 2.665 6.149 8.650 -2.501 2.348 4.193 0.068
C5 #10 S1 #1 3.183 2.366 4.202 -1.835 1.388 4.286 0.134
C5 #10 S2 #2 4.932 -0.085 0.021 -0.106 1.677 4.286 0.134
C5 #10 N2 #5 3.758 -0.053 0.142 -0.195 7.235 3.995 0.065
C5 #10 C3 #8 4.163 -0.068 0.074 -0.142 -2.250 4.193 0.068
C5 #10 C4 #9 3.646 0.044 0.381 -0.337 -1.923 4.193 0.068
C6 #11 S2 #2 4.194 -0.132 0.176 -0.308 1.241 4.286 0.134
C6 #11 S3 #3 5.306 -0.068 0.013 -0.081 3.534 4.459 0.128
C6 #11 N1 #4 2.854 1.845 2.995 -1.149 7.976 3.995 0.065
C6 #11 C2 #7 3.738 -0.004 0.283 -0.287 -1.578 4.193 0.068
C6 #11 C4 #9 4.206 -0.068 0.065 -0.133 -1.872 4.193 0.068
C7 #12 C6 #11 3.804 -0.047 0.169 -0.217 -4.911 4.095 0.067
C8 #13 C5 #10 3.721 0.003 0.299 -0.295 1.459 4.193 0.068
C9 #14 S3 #3 4.005 -0.028 0.487 -0.514 -2.357 4.459 0.128
C9 #14 N1 #4 4.311 -0.055 0.024 -0.079 -4.769 3.995 0.065
C9 #14 C1 #6 3.867 -0.043 0.187 -0.230 2.173 4.193 0.068
C10 #15 S1 #1 4.117 -0.127 0.156 -0.283 -0.834 4.180 0.128
C10 #15 S2 #2 4.086 -0.126 0.171 -0.297 -1.173 4.180 0.128
C10 #15 S3 #3 3.247 2.091 3.712 -1.621 -3.967 4.372 0.118
C10 #15 C5 #10 4.369 -0.057 0.027 -0.084 -1.853 4.075 0.067
C10 #15 C6 #11 3.059 1.023 1.875 -0.852 -1.661 4.075 0.067
H2 #16 N1 #4 3.382 -0.032 0.041 -0.073 -6.748 3.450 0.032
H2 #16 C3 #8 3.251 0.029 0.163 -0.134 1.811 3.793 0.025
H2 #16 C4 #9 3.750 -0.025 0.028 -0.053 2.098 3.793 0.025
H2 #16 C5 #10 2.745 0.596 0.993 -0.397 -2.384 3.793 0.025
H3 #17 N1 #4 3.384 -0.032 0.041 -0.072 -6.745 3.450 0.032
H3 #17 C1 #6 3.777 -0.025 0.026 -0.051 4.405 3.793 0.025
H3 #17 C2 #7 3.260 0.027 0.158 -0.132 1.806 3.793 0.025
H4 #18 N2 #5 3.377 -0.032 0.042 -0.073 -6.759 3.450 0.032
H4 #18 C1 #6 3.268 0.024 0.153 -0.130 3.810 3.793 0.025
H4 #18 C2 #7 3.749 -0.025 0.028 -0.053 2.098 3.793 0.025
H4 #18 H3 #17 2.517 0.037 0.163 -0.126 2.183 2.970 0.022
H5 #19 S1 #1 2.849 1.055 1.765 -0.711 -1.735 3.929 0.044
H5 #19 N1 #4 3.370 -0.031 0.043 -0.075 -6.773 3.450 0.032
H5 #19 C2 #7 2.661 0.848 1.333 -0.485 2.205 3.793 0.025
H5 #19 C9 #14 2.796 0.477 0.830 -0.353 1.326 3.793 0.025
H5 #19 H2 #16 2.458 0.066 0.214 -0.147 2.979 2.970 0.022
H6 #20 S1 #1 3.711 -0.038 0.091 -0.129 -1.003 3.929 0.044
H6 #20 N1 #4 2.482 0.831 1.368 -0.537 -12.198 3.450 0.032
H6 #20 C1 #6 2.671 0.813 1.286 -0.473 4.645 3.793 0.025
H6 #20 C2 #7 4.056 -0.021 0.010 -0.032 1.941 3.793 0.025
H6 #20 C4 #9 3.790 -0.025 0.025 -0.049 2.075 3.793 0.025
H6 #20 C8 #13 2.702 0.715 1.154 -0.439 -1.680 3.793 0.025
H6 #20 C10 #15 2.729 0.377 0.713 -0.337 2.477 3.599 0.028
H6 #20 H5 #19 3.064 -0.021 0.014 -0.035 1.800 2.970 0.022
H101 #21 S3 #3 4.330 -0.036 0.023 -0.058 0.000 4.159 0.038
H101 #21 C5 #10 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025
H101 #21 C6 #11 2.714 0.681 1.108 -0.428 0.000 3.793 0.025
H101 #21 C7 #12 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027
H101 #21 C9 #14 2.755 0.571 0.959 -0.388 0.000 3.793 0.025
H101 #21 H6 #20 2.125 0.597 0.973 -0.375 0.000 2.970 0.022
H102 #22 S2 #2 4.310 -0.035 0.013 -0.048 0.000 3.929 0.044
H102 #22 S3 #3 3.076 0.708 1.243 -0.535 0.000 4.159 0.038
H102 #22 C6 #11 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025
H102 #22 C7 #12 2.767 0.347 0.668 -0.320 0.000 3.633 0.027
H102 #22 C9 #14 3.316 0.012 0.130 -0.118 0.000 3.793 0.025
H103 #23 S3 #3 3.266 0.306 0.671 -0.364 0.000 4.159 0.038
H103 #23 C6 #11 3.648 -0.023 0.040 -0.063 0.000 3.793 0.025
H103 #23 C7 #12 2.963 0.115 0.321 -0.206 0.000 3.633 0.027
H103 #23 C9 #14 3.188 0.052 0.204 -0.152 0.000 3.793 0.025
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT) 981051411
New Structure Name/Conformational Index: DUVXIB
RING 1 HAS 2 SUBRINGS
PI PAIR ON SP2-N 1
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
PI PAIR ON SP2-N 8
SUBRING 2 has 6 PI electrons
SUBRING 2 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C5B
C5 #5 C5B C6 #6 C=ON N7 #7 N5A N8 #8 NPYL
N9 #9 N5A O2 #10 O=CN C3 #11 CR O6 #12 O=CN
H1 #13 HNCO H13 #14 HC H23 #15 HC H33 #16 HC
H8 #17 HPYL
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 64
C5 #5 64 C6 #6 3 N7 #7 65 N8 #8 39
N9 #9 65 O2 #10 7 C3 #11 1 O6 #12 7
H1 #13 28 H13 #14 5 H23 #15 5 H33 #16 5
H8 #17 23
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000
C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000
N9 #9 0.000 O2 #10 0.000 C3 #11 0.000 O6 #12 0.000
H1 #13 0.000 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000
H8 #17 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
N1 #1 -0.490 C2 #2 0.690 N3 #3 -0.423 C4 #4 0.352
C5 #5 0.203 C6 #6 0.716 N7 #7 -0.707 N8 #8 0.566
N9 #9 -0.707 O2 #10 -0.570 C3 #11 0.300 O6 #12 -0.570
H1 #13 0.370 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000
H8 #17 0.270
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -72.46525
Bond Stretching 0.77208
Angle Bending 8.07378
Out-of-Plane Bending 0.00000
Stretch-Bend -0.06839
Bond Torsion
Rotatable Bonds -1.04187
Ring Bonds 1.49600
Total Torsion 0.45413
Nonbonded
vdW Repulsion 26.51785
vdW Attraction -14.02223
Net vdW 12.49562
Electrostatic -94.19247
RMS gradient = 3.39E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
N1 #1 C2 #2 10 3 0 1.383 1.369 0.014 0.078 5.829
N1 #1 C6 #6 10 3 0 1.383 1.369 0.014 0.075 5.829
N1 #1 H1 #13 10 28 0 1.009 1.015 -0.006 0.018 6.663
C2 #2 N3 #3 3 10 0 1.390 1.369 0.021 0.180 5.829
C2 #2 O2 #10 3 7 0 1.230 1.222 0.008 0.062 12.950
N3 #3 C4 #4 10 64 0 1.384 1.376 0.008 0.029 5.952
N3 #3 C3 #11 10 1 0 1.451 1.436 0.015 0.075 4.664
C4 #4 C5 #5 64 64 0 1.402 1.418 -0.016 0.085 4.313
C4 #4 N9 #9 64 65 0 1.335 1.335 0.000 0.000 8.258
C5 #5 C6 #6 64 3 1 1.442 1.431 0.011 0.047 5.288
C5 #5 N7 #7 64 65 0 1.340 1.335 0.005 0.018 8.258
C6 #6 O6 #12 3 7 0 1.227 1.222 0.005 0.021 12.950
N7 #7 N8 #8 65 39 0 1.347 1.339 0.008 0.024 5.513
N8 #8 N9 #9 39 65 0 1.349 1.339 0.010 0.039 5.513
N8 #8 H8 #17 39 23 0 1.018 1.012 0.006 0.020 7.112
C3 #11 H13 #14 1 5 0 1.095 1.093 0.002 0.001 4.766
C3 #11 H23 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.001 4.766
TOTAL BOND STRAIN ENERGY = 0.7721
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 3 0 128.369 120.274 8.095 0.961 0.709
C2 N1 #1 H1 3 10 28 0 115.754 120.277 -4.523 0.266 0.575
C6 N1 #1 H1 3 10 28 0 115.877 120.277 -4.400 0.252 0.575
N1 C2 #2 N3 10 3 10 0 117.342 114.923 2.419 0.203 1.612
N1 C2 #2 O2 10 3 7 0 118.745 127.152 -8.407 1.488 0.907
N3 C2 #2 O2 10 3 7 0 123.913 127.152 -3.239 0.213 0.907
C2 N3 #3 C4 3 10 64 0 118.544 117.574 0.970 0.021 1.048
C2 N3 #3 C3 3 10 1 0 120.562 119.600 0.962 0.017 0.821
C4 N3 #3 C3 64 10 1 0 120.894 121.315 -0.421 0.004 0.960
N3 C4 #4 C5 10 64 64 0 122.596 125.735 -3.139 0.197 0.893
N3 C4 #4 N9 10 64 65 0 127.623 124.788 2.835 0.175 1.016
C5 C4 #4 N9 64 64 65 0 109.781 113.570 -3.789 0.296 0.916
C4 C5 #5 C6 64 64 3 1 120.642 128.286 -7.644 1.044 0.774
C4 C5 #5 N7 64 64 65 0 110.028 113.570 -3.542 0.258 0.916
C6 C5 #5 N7 3 64 65 1 129.330 120.954 8.376 1.409 0.973
N1 C6 #6 C5 10 3 64 1 112.507 113.233 -0.726 0.013 1.098
N1 C6 #6 O6 10 3 7 0 121.845 127.152 -5.307 0.581 0.907
C5 C6 #6 O6 64 3 7 1 125.648 124.133 1.515 0.053 1.071
C5 N7 #7 N8 64 65 39 0 100.850 101.550 -0.700 0.019 1.738
N7 N8 #8 N9 65 39 65 0 118.145 116.898 1.247 0.049 1.462
N7 N8 #8 H8 65 39 23 0 120.870 118.352 2.518 0.103 0.752
N9 N8 #8 H8 65 39 23 0 120.985 118.352 2.633 0.112 0.752
C4 N9 #9 N8 64 65 39 0 101.195 101.550 -0.355 0.005 1.738
N3 C3 #11 H13 10 1 5 0 109.104 107.646 1.458 0.034 0.740
N3 C3 #11 H23 10 1 5 0 111.684 107.646 4.038 0.257 0.740
N3 C3 #11 H33 10 1 5 0 109.105 107.646 1.459 0.034 0.740
H13 C3 #11 H23 5 1 5 0 108.618 108.836 -0.218 0.001 0.516
H13 C3 #11 H33 5 1 5 0 109.685 108.836 0.849 0.008 0.516
H23 C3 #11 H33 5 1 5 0 108.624 108.836 -0.212 0.001 0.516
TOTAL ANGLE STRAIN ENERGY = 8.0738
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 N1 #1 C6 3 10 3 0 128.369 8.095 0.014 -0.061 -0.219
C6 N1 #1 C2 3 10 3 0 128.369 8.095 0.014 -0.060 -0.219
C2 N1 #1 H1 3 10 28 0 115.754 -4.523 0.014 -0.021 0.137
H1 N1 #1 C2 28 10 3 0 115.754 -4.523 -0.006 0.005 0.066
C6 N1 #1 H1 3 10 28 0 115.877 -4.400 0.014 -0.020 0.137
H1 N1 #1 C6 28 10 3 0 115.877 -4.400 -0.006 0.004 0.066
N1 C2 #2 N3 10 3 10 0 117.342 2.419 0.014 0.088 1.050
N3 C2 #2 N1 10 3 10 0 117.342 2.419 0.021 0.135 1.050
N1 C2 #2 O2 10 3 7 0 118.745 -8.407 0.014 -0.103 0.353
O2 C2 #2 N1 7 3 10 0 118.745 -8.407 0.008 -0.134 0.771
N3 C2 #2 O2 10 3 7 0 123.913 -3.239 0.021 -0.061 0.353
O2 C2 #2 N3 7 3 10 0 123.913 -3.239 0.008 -0.052 0.771
C2 N3 #3 C4 3 10 64 0 118.544 0.970 0.021 0.015 0.300
C4 N3 #3 C2 64 10 3 0 118.544 0.970 0.008 0.006 0.300
C2 N3 #3 C3 3 10 1 0 120.562 0.962 0.021 0.017 0.340
C3 N3 #3 C2 1 10 3 0 120.562 0.962 0.015 -0.001 -0.021
C4 N3 #3 C3 64 10 1 0 120.894 -0.421 0.008 -0.003 0.300
C3 N3 #3 C4 1 10 64 0 120.894 -0.421 0.015 -0.005 0.300
N3 C4 #4 C5 10 64 64 0 122.596 -3.139 0.008 -0.020 0.300
C5 C4 #4 N3 64 64 10 0 122.596 -3.139 -0.016 0.039 0.300
N3 C4 #4 N9 10 64 65 0 127.623 2.835 0.008 0.018 0.300
N9 C4 #4 N3 65 64 10 0 127.623 2.835 0.000 0.000 0.300
C5 C4 #4 N9 64 64 65 0 109.781 -3.789 -0.016 0.012 0.079
N9 C4 #4 C5 65 64 64 0 109.781 -3.789 0.000 -0.001 0.403
C4 C5 #5 C6 64 64 3 1 120.642 -7.644 -0.016 0.094 0.300
C6 C5 #5 C4 3 64 64 1 120.642 -7.644 0.011 -0.064 0.300
C4 C5 #5 N7 64 64 65 0 110.028 -3.542 -0.016 0.011 0.079
N7 C5 #5 C4 65 64 64 0 110.028 -3.542 0.005 -0.020 0.403
C6 C5 #5 N7 3 64 65 1 129.330 8.376 0.011 0.071 0.300
N7 C5 #5 C6 65 64 3 1 129.330 8.376 0.005 0.034 0.300
N1 C6 #6 C5 10 3 64 2 112.507 -0.726 0.014 -0.007 0.300
C5 C6 #6 N1 64 3 10 2 112.507 -0.726 0.011 -0.006 0.300
N1 C6 #6 O6 10 3 7 0 121.845 -5.307 0.014 -0.064 0.353
O6 C6 #6 N1 7 3 10 0 121.845 -5.307 0.005 -0.049 0.771
C5 C6 #6 O6 64 3 7 2 125.648 1.515 0.011 0.013 0.300
O6 C6 #6 C5 7 3 64 2 125.648 1.515 0.005 0.005 0.300
C5 N7 #7 N8 64 65 39 0 100.850 -0.700 0.005 -0.006 0.644
N8 N7 #7 C5 39 65 64 0 100.850 -0.700 0.008 -0.007 0.528
N7 N8 #8 N9 65 39 65 0 118.145 1.247 0.008 0.018 0.706
N9 N8 #8 N7 65 39 65 0 118.145 1.247 0.010 0.022 0.706
N7 N8 #8 H8 65 39 23 0 120.870 2.518 0.008 0.014 0.281
H8 N8 #8 N7 23 39 65 0 120.870 2.518 0.006 -0.005 -0.122
N9 N8 #8 H8 65 39 23 0 120.985 2.633 0.010 0.019 0.281
H8 N8 #8 N9 23 39 65 0 120.985 2.633 0.006 -0.005 -0.122
C4 N9 #9 N8 64 65 39 0 101.195 -0.355 0.000 0.000 0.644
N8 N9 #9 C4 39 65 64 0 101.195 -0.355 0.010 -0.005 0.528
N3 C3 #11 H13 10 1 5 0 109.104 1.458 0.015 0.014 0.261
H13 C3 #11 N3 5 1 10 0 109.104 1.458 0.002 0.000 0.043
N3 C3 #11 H23 10 1 5 0 111.684 4.038 0.015 0.040 0.261
H23 C3 #11 N3 5 1 10 0 111.684 4.038 0.000 0.000 0.043
N3 C3 #11 H33 10 1 5 0 109.105 1.459 0.015 0.014 0.261
H33 C3 #11 N3 5 1 10 0 109.105 1.459 0.001 0.000 0.043
H13 C3 #11 H23 5 1 5 0 108.618 -0.218 0.002 0.000 0.115
H23 C3 #11 H13 5 1 5 0 108.618 -0.218 0.000 0.000 0.115
H13 C3 #11 H33 5 1 5 0 109.685 0.849 0.002 0.000 0.115
H33 C3 #11 H13 5 1 5 0 109.685 0.849 0.001 0.000 0.115
H23 C3 #11 H33 5 1 5 0 108.624 -0.212 0.000 0.000 0.115
H33 C3 #11 H23 5 1 5 0 108.624 -0.212 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.0684
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C6 H1 #13 3 10 3 28 0.000 0.000 -0.030
C2 N1 H1 C6 #6 3 10 28 3 0.000 0.000 -0.030
C6 N1 H1 C2 #2 3 10 28 3 0.000 0.000 -0.030
N1 C2 N3 O2 #10 10 3 10 7 0.000 0.000 0.113
N1 C2 O2 N3 #3 10 3 7 10 0.000 0.000 0.113
N3 C2 O2 N1 #1 10 3 7 10 0.000 0.000 0.113
C2 N3 C4 C3 #11 3 10 64 1 0.000 0.000 -0.020
C2 N3 C3 C4 #4 3 10 1 64 0.000 0.000 -0.020
C4 N3 C3 C2 #2 64 10 1 3 0.000 0.000 -0.020
N3 C4 C5 N9 #9 10 64 64 65 0.000 0.000 0.040
N3 C4 N9 C5 #5 10 64 65 64 0.000 0.000 0.040
C5 C4 N9 N3 #3 64 64 65 10 0.000 0.000 0.040
C4 C5 C6 N7 #7 64 64 3 65 0.000 0.000 0.040
C4 C5 N7 C6 #6 64 64 65 3 0.000 0.000 0.040
C6 C5 N7 C4 #4 3 64 65 64 0.000 0.000 0.040
N1 C6 C5 O6 #12 10 3 64 7 0.000 0.000 0.116
N1 C6 O6 C5 #5 10 3 7 64 0.000 0.000 0.116
C5 C6 O6 N1 #1 64 3 7 10 0.000 0.000 0.116
N7 N8 N9 H8 #17 65 39 65 23 0.000 0.000 0.062
N7 N8 H8 N9 #9 65 39 23 65 0.000 0.000 0.062
N9 N8 H8 N7 #7 65 39 23 65 0.000 0.000 0.062
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
N1 C2 #2 N3 #3 C4 10 3 10 64 0 0.001 0.000 0.000 6.000 0.000
N1 C2 #2 N3 #3 C3 10 3 10 1 0 -179.997 0.000 0.000 6.000 0.000
N1 C6 #6 C5 #5 C4 10 3 64 64 1 -0.006 0.000 0.000 2.500 0.000
N1 C6 #6 C5 #5 N7 10 3 64 65 1 -179.998 0.000 0.000 2.500 0.000
C2 N1 #1 C6 #6 C5 3 10 3 64 2 0.007 0.000 0.000 6.000 0.000
C2 N1 #1 C6 #6 O6 3 10 3 7 0 -179.996 0.000 0.776 -0.585 -0.145
C2 N3 #3 C4 #4 C5 3 10 64 64 0 -0.001 0.000 0.000 6.000 0.000
C2 N3 #3 C4 #4 N9 3 10 64 65 0 179.999 0.000 0.000 6.000 0.000
C2 N3 #3 C3 #11 H13 3 10 1 5 0 -120.091 0.518 -2.099 1.363 0.021
C2 N3 #3 C3 #11 H23 3 10 1 5 0 -0.004 -2.078 -2.099 1.363 0.021
C2 N3 #3 C3 #11 H33 3 10 1 5 0 120.091 0.518 -2.099 1.363 0.021
N3 C2 #2 N1 #1 C6 10 3 10 3 0 -0.005 0.000 0.000 6.000 0.000
N3 C2 #2 N1 #1 H1 10 3 10 28 0 -179.997 0.000 0.000 3.495 1.291
N3 C4 #4 C5 #5 C6 10 64 64 3 0 0.003 0.000 0.000 7.000 0.000
N3 C4 #4 C5 #5 N7 10 64 64 65 0 179.997 0.000 0.000 7.000 0.000
N3 C4 #4 N9 #9 N8 10 64 65 39 0 -179.997 0.000 0.000 7.000 0.000
C4 N3 #3 C2 #2 O2 64 10 3 7 0 179.999 0.000 0.000 6.000 0.000
C4 N3 #3 C3 #11 H13 64 10 1 5 0 59.911 0.000 0.000 0.000 0.300
C4 N3 #3 C3 #11 H23 64 10 1 5 0 179.998 0.000 0.000 0.000 0.300
C4 N3 #3 C3 #11 H33 64 10 1 5 0 -59.907 0.000 0.000 0.000 0.300
C4 C5 #5 C6 #6 O6 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000
C4 C5 #5 N7 #7 N8 64 64 65 39 0 0.001 0.000 0.000 7.000 0.000
C4 N9 #9 N8 #8 N7 64 65 39 65 0 -0.002 0.000 0.000 4.000 0.000
C4 N9 #9 N8 #8 H8 64 65 39 23 0 -179.995 0.000 0.000 4.000 0.000
C5 C4 #4 N3 #3 C3 64 64 10 1 0 179.997 0.000 0.000 6.000 0.000
C5 C4 #4 N9 #9 N8 64 64 65 39 0 0.003 0.000 0.000 7.000 0.000
C5 C6 #6 N1 #1 H1 64 3 10 28 2 179.999 0.000 0.000 6.000 0.000
C5 N7 #7 N8 #8 N9 64 65 39 65 0 0.001 0.000 0.000 4.000 0.000
C5 N7 #7 N8 #8 H8 64 65 39 23 0 179.994 0.000 0.000 4.000 0.000
C6 N1 #1 C2 #2 O2 3 10 3 7 0 179.997 0.000 0.776 -0.585 -0.145
C6 C5 #5 C4 #4 N9 3 64 64 65 0 -179.996 0.000 0.000 7.000 0.000
C6 C5 #5 N7 #7 N8 3 64 65 39 0 179.994 0.000 0.000 7.000 0.000
N7 C5 #5 C4 #4 N9 65 64 64 65 0 -0.003 0.000 0.000 7.000 0.000
N7 C5 #5 C6 #6 O6 65 64 3 7 1 0.005 0.000 0.000 2.500 0.000
N9 C4 #4 N3 #3 C3 65 64 10 1 0 -0.003 0.000 0.000 6.000 0.000
O2 C2 #2 N1 #1 H1 7 3 10 28 0 0.005 0.981 1.435 4.975 -0.454
O2 C2 #2 N3 #3 C3 7 3 10 1 0 0.001 -0.466 -0.319 6.294 -0.147
O6 C6 #6 N1 #1 H1 7 3 10 28 0 -0.003 0.981 1.435 4.975 -0.454
TOTAL TORSION STRAIN ENERGY = 0.4541
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-82.739 12.496 26.518 -14.022 -94.192 -1.042
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #4 N1 #1 2.687 4.199 6.124 -1.925 -15.687 4.055 0.068
C5 #5 C2 #2 2.804 2.987 4.528 -1.541 12.211 4.095 0.067
C6 #6 N3 #3 2.883 1.471 2.518 -1.047 -25.720 3.938 0.070
N7 #7 N1 #1 3.649 -0.057 0.162 -0.219 23.321 3.890 0.072
N7 #7 C2 #2 4.125 -0.065 0.038 -0.103 -38.787 3.938 0.070
N7 #7 N3 #3 3.561 -0.038 0.219 -0.257 20.628 3.890 0.072
N8 #8 N1 #1 4.340 -0.056 0.020 -0.076 -20.980 3.938 0.072
N8 #8 C2 #2 4.404 -0.053 0.019 -0.072 29.117 3.984 0.070
N8 #8 N3 #3 3.438 0.037 0.386 -0.349 -17.100 3.938 0.072
N8 #8 C6 #6 3.498 0.023 0.350 -0.326 28.447 3.984 0.070
N9 #9 N1 #1 4.010 -0.069 0.049 -0.118 28.326 3.890 0.072
N9 #9 C2 #2 3.660 -0.050 0.175 -0.225 -32.743 3.938 0.070
N9 #9 C6 #6 3.597 -0.035 0.217 -0.252 -34.562 3.938 0.070
O2 #10 C4 #4 3.536 -0.019 0.218 -0.237 -13.928 3.916 0.061
O2 #10 C5 #5 4.031 -0.059 0.042 -0.101 -9.405 3.916 0.061
O2 #10 C6 #6 3.564 -0.055 0.136 -0.192 -28.127 3.776 0.066
C3 #11 N1 #1 3.711 -0.061 0.137 -0.198 -9.736 3.914 0.070
C3 #11 C5 #5 3.769 -0.044 0.177 -0.221 3.969 4.075 0.067
C3 #11 C6 #6 4.335 -0.054 0.021 -0.075 16.274 3.961 0.068
C3 #11 N8 #8 4.227 -0.061 0.030 -0.091 13.189 3.961 0.070
C3 #11 N9 #9 2.950 1.018 1.889 -0.871 -17.607 3.914 0.070
C3 #11 O2 #10 2.824 0.972 1.804 -0.831 -14.825 3.747 0.067
O6 #12 C2 #2 3.586 -0.058 0.126 -0.184 -26.937 3.776 0.066
O6 #12 N3 #3 4.109 -0.053 0.019 -0.072 19.258 3.717 0.070
O6 #12 C4 #4 3.619 -0.040 0.164 -0.204 -13.611 3.916 0.061
O6 #12 N7 #7 3.007 0.340 0.894 -0.554 32.822 3.717 0.070
O6 #12 N8 #8 4.234 -0.049 0.015 -0.064 -25.009 3.776 0.068
H1 #13 C4 #4 3.695 -0.026 0.011 -0.036 11.541 3.403 0.031
H1 #13 C5 #5 3.265 -0.029 0.053 -0.082 5.638 3.403 0.031
H1 #13 O2 #10 2.419 -0.019 0.022 -0.041 -21.276 2.443 0.019
H1 #13 O6 #12 2.474 -0.019 0.016 -0.035 -20.812 2.443 0.019
H13 #14 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027
H13 #14 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025
H13 #14 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030
H13 #14 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036
H23 #15 C2 #2 2.568 0.872 1.387 -0.516 0.000 3.633 0.027
H23 #15 C4 #4 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025
H23 #15 O2 #10 2.407 0.741 1.276 -0.535 0.000 3.280 0.036
H33 #16 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027
H33 #16 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025
H33 #16 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030
H33 #16 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036
H8 #17 C4 #4 3.052 -0.006 0.122 -0.127 7.627 3.403 0.031
H8 #17 C5 #5 3.050 -0.005 0.123 -0.128 4.400 3.403 0.031
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
2-CHLORO-1,3,3-TRIMETHYL-1,3,2-DIAZAPHOSPHOLIDINIUM CHLORID 981051411
New Structure Name/Conformational Index: DUWGAD
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P CL1 #2 CL N1 #3 NR C11 #4 CR
C2 #5 CR C3 #6 CR N4 #7 NR+ C41 #8 CR
C42 #9 CR H111 #10 HC H112 #11 HC H113 #12 HC
H21 #13 HC H22 #14 HC H31 #15 HC H32 #16 HC
H411 #17 HC H412 #18 HC H413 #19 HC H421 #20 HC
H422 #21 HC H423 #22 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 CL1 #2 12 N1 #3 8 C11 #4 1
C2 #5 1 C3 #6 1 N4 #7 34 C41 #8 1
C42 #9 1 H111 #10 5 H112 #11 5 H113 #12 5
H21 #13 5 H22 #14 5 H31 #15 5 H32 #16 5
H411 #17 5 H412 #18 5 H413 #19 5 H421 #20 5
H422 #21 5 H423 #22 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 C11 #4 0.000
C2 #5 0.000 C3 #6 0.000 N4 #7 1.000 C41 #8 0.000
C42 #9 0.000 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000
H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000
H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000
H422 #21 0.000 H423 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 0.671 CL1 #2 -0.211 N1 #3 -0.651 C11 #4 0.270
C2 #5 0.270 C3 #6 0.503 N4 #7 -0.858 C41 #8 0.503
C42 #9 0.503 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000
H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000
H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000
H422 #21 0.000 H423 #22 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) -12.37377
Bond Stretching 3.28415
Angle Bending 7.28745
Out-of-Plane Bending 0.00000
Stretch-Bend -0.66630
Bond Torsion
Rotatable Bonds -0.00689
Ring Bonds 0.58000
Total Torsion 0.57311
Nonbonded
vdW Repulsion 41.64111
vdW Attraction -22.96734
Net vdW 18.67376
Electrostatic -41.52594
RMS gradient = 1.91E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 CL1 #2 26 12 0 2.099 2.100 -0.001 0.000 2.448
P1 #1 N1 #3 26 8 0 1.694 1.699 -0.005 0.006 4.027
P1 #1 N4 #7 26 34 0 1.835 1.748 0.087 1.556 3.395
N1 #3 C11 #4 8 1 0 1.455 1.451 0.004 0.006 5.084
N1 #3 C2 #5 8 1 0 1.455 1.451 0.004 0.006 5.084
C11 #4 H111 #10 1 5 0 1.096 1.093 0.003 0.003 4.766
C11 #4 H112 #11 1 5 0 1.096 1.093 0.003 0.004 4.766
C11 #4 H113 #12 1 5 0 1.097 1.093 0.004 0.004 4.766
C2 #5 C3 #6 1 1 0 1.520 1.508 0.012 0.045 4.258
C2 #5 H21 #13 1 5 0 1.095 1.093 0.002 0.002 4.766
C2 #5 H22 #14 1 5 0 1.097 1.093 0.004 0.006 4.766
C3 #6 N4 #7 1 34 0 1.528 1.480 0.048 0.576 3.844
C3 #6 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766
C3 #6 H32 #16 1 5 0 1.097 1.093 0.004 0.006 4.766
N4 #7 C41 #8 34 1 0 1.532 1.480 0.052 0.686 3.844
N4 #7 C42 #9 34 1 0 1.518 1.480 0.038 0.367 3.844
C41 #8 H411 #17 1 5 0 1.095 1.093 0.002 0.001 4.766
C41 #8 H412 #18 1 5 0 1.096 1.093 0.003 0.002 4.766
C41 #8 H413 #19 1 5 0 1.094 1.093 0.001 0.001 4.766
C42 #9 H421 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C42 #9 H422 #21 1 5 0 1.096 1.093 0.003 0.002 4.766
C42 #9 H423 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
TOTAL BOND STRAIN ENERGY = 3.2841
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
CL1 P1 #1 N1 12 26 8 0 106.632 110.069 -3.437 0.273 1.028
CL1 P1 #1 N4 12 26 34 0 96.578 90.565 6.013 1.145 1.508
N1 P1 #1 N4 8 26 34 0 91.374 93.096 -1.722 0.099 1.509
P1 N1 #3 C11 26 8 1 0 118.523 112.630 5.893 0.676 0.926
P1 N1 #3 C2 26 8 1 0 115.961 112.630 3.331 0.220 0.926
C11 N1 #3 C2 1 8 1 0 112.912 107.018 5.894 0.796 1.090
N1 C11 #4 H111 8 1 5 0 110.670 110.297 0.373 0.002 0.653
N1 C11 #4 H112 8 1 5 0 111.825 110.297 1.528 0.033 0.653
N1 C11 #4 H113 8 1 5 0 111.438 110.297 1.141 0.018 0.653
H111 C11 #4 H112 5 1 5 0 108.098 108.836 -0.738 0.006 0.516
H111 C11 #4 H113 5 1 5 0 106.340 108.836 -2.496 0.072 0.516
H112 C11 #4 H113 5 1 5 0 108.249 108.836 -0.587 0.004 0.516
N1 C2 #5 C3 8 1 1 0 105.737 108.290 -2.553 0.113 0.777
N1 C2 #5 H21 8 1 5 0 111.534 110.297 1.237 0.022 0.653
N1 C2 #5 H22 8 1 5 0 111.634 110.297 1.337 0.025 0.653
C3 C2 #5 H21 1 1 5 0 110.571 110.549 0.022 0.000 0.636
C3 C2 #5 H22 1 1 5 0 109.780 110.549 -0.769 0.008 0.636
H21 C2 #5 H22 5 1 5 0 107.606 108.836 -1.230 0.017 0.516
C2 C3 #6 N4 1 1 34 0 105.908 106.493 -0.585 0.009 1.179
C2 C3 #6 H31 1 1 5 0 112.995 110.549 2.446 0.082 0.636
C2 C3 #6 H32 1 1 5 0 111.562 110.549 1.013 0.014 0.636
N4 C3 #6 H31 34 1 5 0 108.600 106.224 2.376 0.106 0.872
N4 C3 #6 H32 34 1 5 0 108.272 106.224 2.048 0.079 0.872
H31 C3 #6 H32 5 1 5 0 109.312 108.836 0.476 0.003 0.516
P1 N4 #7 C3 26 34 1 0 105.093 112.004 -6.911 1.002 0.913
P1 N4 #7 C41 26 34 1 0 106.574 112.004 -5.430 0.613 0.913
P1 N4 #7 C42 26 34 1 0 114.443 112.004 2.439 0.117 0.913
C3 N4 #7 C41 1 34 1 0 111.619 112.251 -0.632 0.008 0.862
C3 N4 #7 C42 1 34 1 0 111.660 112.251 -0.591 0.007 0.862
C41 N4 #7 C42 1 34 1 0 107.408 112.251 -4.843 0.458 0.862
N4 C41 #8 H411 34 1 5 0 107.906 106.224 1.682 0.053 0.872
N4 C41 #8 H412 34 1 5 0 108.786 106.224 2.562 0.123 0.872
N4 C41 #8 H413 34 1 5 0 110.570 106.224 4.346 0.350 0.872
H411 C41 #8 H412 5 1 5 0 109.731 108.836 0.895 0.009 0.516
H411 C41 #8 H413 5 1 5 0 109.347 108.836 0.511 0.003 0.516
H412 C41 #8 H413 5 1 5 0 110.458 108.836 1.622 0.029 0.516
N4 C42 #9 H421 34 1 5 0 110.489 106.224 4.265 0.337 0.872
N4 C42 #9 H422 34 1 5 0 107.797 106.224 1.573 0.047 0.872
N4 C42 #9 H423 34 1 5 0 109.399 106.224 3.175 0.188 0.872
H421 C42 #9 H422 5 1 5 0 107.670 108.836 -1.166 0.016 0.516
H421 C42 #9 H423 5 1 5 0 111.818 108.836 2.982 0.099 0.516
H422 C42 #9 H423 5 1 5 0 109.568 108.836 0.732 0.006 0.516
TOTAL ANGLE STRAIN ENERGY = 7.2875
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
CL1 P1 #1 N1 12 26 8 0 106.632 -3.437 -0.001 0.002 0.250
N1 P1 #1 CL1 8 26 12 0 106.632 -3.437 -0.005 0.010 0.250
CL1 P1 #1 N4 12 26 34 0 96.578 6.013 -0.001 -0.004 0.250
N4 P1 #1 CL1 34 26 12 0 96.578 6.013 0.087 0.328 0.250
N1 P1 #1 N4 8 26 34 0 91.374 -1.722 -0.005 0.006 0.300
N4 P1 #1 N1 34 26 8 0 91.374 -1.722 0.087 -0.113 0.300
P1 N1 #3 C11 26 8 1 0 118.523 5.893 -0.005 -0.035 0.500
C11 N1 #3 P1 1 8 26 0 118.523 5.893 0.004 0.018 0.300
P1 N1 #3 C2 26 8 1 0 115.961 3.331 -0.005 -0.020 0.500
C2 N1 #3 P1 1 8 26 0 115.961 3.331 0.004 0.010 0.300
C11 N1 #3 C2 1 8 1 0 112.912 5.894 0.004 0.019 0.312
C2 N1 #3 C11 1 8 1 0 112.912 5.894 0.004 0.018 0.312
N1 C11 #4 H111 8 1 5 0 110.670 0.373 0.004 0.001 0.358
H111 C11 #4 N1 5 1 8 0 110.670 0.373 0.003 0.000 0.027
N1 C11 #4 H112 8 1 5 0 111.825 1.528 0.004 0.006 0.358
H112 C11 #4 N1 5 1 8 0 111.825 1.528 0.003 0.000 0.027
N1 C11 #4 H113 8 1 5 0 111.438 1.141 0.004 0.004 0.358
H113 C11 #4 N1 5 1 8 0 111.438 1.141 0.004 0.000 0.027
H111 C11 #4 H112 5 1 5 0 108.098 -0.738 0.003 -0.001 0.115
H112 C11 #4 H111 5 1 5 0 108.098 -0.738 0.003 -0.001 0.115
H111 C11 #4 H113 5 1 5 0 106.340 -2.496 0.003 -0.002 0.115
H113 C11 #4 H111 5 1 5 0 106.340 -2.496 0.004 -0.003 0.115
H112 C11 #4 H113 5 1 5 0 108.249 -0.587 0.003 -0.001 0.115
H113 C11 #4 H112 5 1 5 0 108.249 -0.587 0.004 -0.001 0.115
N1 C2 #5 C3 8 1 1 0 105.737 -2.553 0.004 -0.007 0.282
C3 C2 #5 N1 1 1 8 0 105.737 -2.553 0.012 -0.011 0.136
N1 C2 #5 H21 8 1 5 0 111.534 1.237 0.004 0.004 0.358
H21 C2 #5 N1 5 1 8 0 111.534 1.237 0.002 0.000 0.027
N1 C2 #5 H22 8 1 5 0 111.634 1.337 0.004 0.005 0.358
H22 C2 #5 N1 5 1 8 0 111.634 1.337 0.004 0.000 0.027
C3 C2 #5 H21 1 1 5 0 110.571 0.022 0.012 0.000 0.227
H21 C2 #5 C3 5 1 1 0 110.571 0.022 0.002 0.000 0.070
C3 C2 #5 H22 1 1 5 0 109.780 -0.769 0.012 -0.005 0.227
H22 C2 #5 C3 5 1 1 0 109.780 -0.769 0.004 -0.001 0.070
H21 C2 #5 H22 5 1 5 0 107.606 -1.230 0.002 -0.001 0.115
H22 C2 #5 H21 5 1 5 0 107.606 -1.230 0.004 -0.002 0.115
C2 C3 #6 N4 1 1 34 0 105.908 -0.585 0.012 -0.004 0.236
N4 C3 #6 C2 34 1 1 0 105.908 -0.585 0.048 -0.031 0.436
C2 C3 #6 H31 1 1 5 0 112.995 2.446 0.012 0.017 0.227
H31 C3 #6 C2 5 1 1 0 112.995 2.446 0.002 0.001 0.070
C2 C3 #6 H32 1 1 5 0 111.562 1.013 0.012 0.007 0.227
H32 C3 #6 C2 5 1 1 0 111.562 1.013 0.004 0.001 0.070
N4 C3 #6 H31 34 1 5 0 108.600 2.376 0.048 0.098 0.342
H31 C3 #6 N4 5 1 34 0 108.600 2.376 0.002 0.000 -0.003
N4 C3 #6 H32 34 1 5 0 108.272 2.048 0.048 0.084 0.342
H32 C3 #6 N4 5 1 34 0 108.272 2.048 0.004 0.000 -0.003
H31 C3 #6 H32 5 1 5 0 109.312 0.476 0.002 0.000 0.115
H32 C3 #6 H31 5 1 5 0 109.312 0.476 0.004 0.001 0.115
P1 N4 #7 C3 26 34 1 0 105.093 -6.911 0.087 -0.754 0.500
C3 N4 #7 P1 1 34 26 0 105.093 -6.911 0.048 -0.249 0.300
P1 N4 #7 C41 26 34 1 0 106.574 -5.430 0.087 -0.592 0.500
C41 N4 #7 P1 1 34 26 0 106.574 -5.430 0.052 -0.215 0.300
P1 N4 #7 C42 26 34 1 0 114.443 2.439 0.087 0.266 0.500
C42 N4 #7 P1 1 34 26 0 114.443 2.439 0.038 0.069 0.300
C3 N4 #7 C41 1 34 1 0 111.619 -0.632 0.048 -0.015 0.202
C41 N4 #7 C3 1 34 1 0 111.619 -0.632 0.052 -0.017 0.202
C3 N4 #7 C42 1 34 1 0 111.660 -0.591 0.048 -0.014 0.202
C42 N4 #7 C3 1 34 1 0 111.660 -0.591 0.038 -0.011 0.202
C41 N4 #7 C42 1 34 1 0 107.408 -4.843 0.052 -0.129 0.202
C42 N4 #7 C41 1 34 1 0 107.408 -4.843 0.038 -0.093 0.202
N4 C41 #8 H411 34 1 5 0 107.906 1.682 0.052 0.076 0.342
H411 C41 #8 N4 5 1 34 0 107.906 1.682 0.002 0.000 -0.003
N4 C41 #8 H412 34 1 5 0 108.786 2.562 0.052 0.115 0.342
H412 C41 #8 N4 5 1 34 0 108.786 2.562 0.003 0.000 -0.003
N4 C41 #8 H413 34 1 5 0 110.570 4.346 0.052 0.196 0.342
H413 C41 #8 N4 5 1 34 0 110.570 4.346 0.001 0.000 -0.003
H411 C41 #8 H412 5 1 5 0 109.731 0.895 0.002 0.000 0.115
H412 C41 #8 H411 5 1 5 0 109.731 0.895 0.003 0.001 0.115
H411 C41 #8 H413 5 1 5 0 109.347 0.511 0.002 0.000 0.115
H413 C41 #8 H411 5 1 5 0 109.347 0.511 0.001 0.000 0.115
H412 C41 #8 H413 5 1 5 0 110.458 1.622 0.003 0.001 0.115
H413 C41 #8 H412 5 1 5 0 110.458 1.622 0.001 0.001 0.115
N4 C42 #9 H421 34 1 5 0 110.489 4.265 0.038 0.138 0.342
H421 C42 #9 N4 5 1 34 0 110.489 4.265 0.000 0.000 -0.003
N4 C42 #9 H422 34 1 5 0 107.797 1.573 0.038 0.051 0.342
H422 C42 #9 N4 5 1 34 0 107.797 1.573 0.003 0.000 -0.003
N4 C42 #9 H423 34 1 5 0 109.399 3.175 0.038 0.103 0.342
H423 C42 #9 N4 5 1 34 0 109.399 3.175 0.002 0.000 -0.003
H421 C42 #9 H422 5 1 5 0 107.670 -1.166 0.000 0.000 0.115
H422 C42 #9 H421 5 1 5 0 107.670 -1.166 0.003 -0.001 0.115
H421 C42 #9 H423 5 1 5 0 111.818 2.982 0.000 0.000 0.115
H423 C42 #9 H421 5 1 5 0 111.818 2.982 0.002 0.001 0.115
H422 C42 #9 H423 5 1 5 0 109.568 0.732 0.003 0.001 0.115
H423 C42 #9 H422 5 1 5 0 109.568 0.732 0.002 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.6663
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
CL1 P1 N1 N4 #7 12 26 8 34 82.590 0.000 0.000
CL1 P1 N4 N1 #3 12 26 34 8 -73.030 0.000 0.000
N1 P1 N4 CL1 #2 8 26 34 12 71.885 0.000 0.000
P1 N1 C11 C2 #5 26 8 1 1 -35.946 0.000 0.000
P1 N1 C2 C11 #4 26 8 1 1 35.006 0.000 0.000
C11 N1 C2 P1 #1 1 8 1 26 -34.052 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 C11 #4 H111 26 8 1 5 0 -169.308 0.028 0.000 -0.300 0.500
P1 N1 #3 C11 #4 H112 26 8 1 5 0 70.112 -0.231 0.000 -0.300 0.500
P1 N1 #3 C11 #4 H113 26 8 1 5 0 -51.197 -0.156 0.000 -0.300 0.500
P1 N1 #3 C2 #5 C3 26 8 1 1 5 22.865 0.203 0.000 0.000 0.297
P1 N1 #3 C2 #5 H21 26 8 1 5 0 143.106 0.230 0.000 -0.300 0.500
P1 N1 #3 C2 #5 H22 26 8 1 5 0 -96.475 0.037 0.000 -0.300 0.500
P1 N4 #7 C3 #6 C2 26 34 1 1 5 39.493 0.052 0.000 0.000 0.198
P1 N4 #7 C3 #6 H31 26 34 1 5 0 161.129 0.056 0.000 0.000 0.250
P1 N4 #7 C3 #6 H32 26 34 1 5 0 -80.278 0.064 0.000 0.000 0.250
P1 N4 #7 C41 #8 H411 26 34 1 5 0 -174.354 0.005 0.000 0.000 0.250
P1 N4 #7 C41 #8 H412 26 34 1 5 0 66.656 0.008 0.000 0.000 0.250
P1 N4 #7 C41 #8 H413 26 34 1 5 0 -54.809 0.005 0.000 0.000 0.250
P1 N4 #7 C42 #9 H421 26 34 1 5 0 73.917 0.032 0.000 0.000 0.250
P1 N4 #7 C42 #9 H422 26 34 1 5 0 -168.679 0.021 0.000 0.000 0.250
P1 N4 #7 C42 #9 H423 26 34 1 5 0 -49.603 0.018 0.000 0.000 0.250
CL1 P1 #1 N1 #3 C11 12 26 8 1 0 123.938 0.469 0.000 0.000 0.474
CL1 P1 #1 N1 #3 C2 12 26 8 1 0 -96.824 0.320 0.000 0.000 0.474
CL1 P1 #1 N4 #7 C3 12 26 34 1 0 83.479 0.105 0.000 0.000 0.316
CL1 P1 #1 N4 #7 C41 12 26 34 1 0 -157.940 0.094 0.000 0.000 0.316
CL1 P1 #1 N4 #7 C42 12 26 34 1 0 -39.375 0.084 0.000 0.000 0.316
N1 P1 #1 N4 #7 C3 8 26 34 1 5 -23.437 0.211 0.000 0.000 0.316
N1 P1 #1 N4 #7 C41 8 26 34 1 0 95.144 0.200 0.000 0.000 0.316
N1 P1 #1 N4 #7 C42 8 26 34 1 0 -146.291 0.188 0.000 0.000 0.316
N1 C2 #5 C3 #6 N4 8 1 1 34 5 -39.410 0.250 0.200 -0.800 1.500
N1 C2 #5 C3 #6 H31 8 1 1 5 0 -158.177 -0.099 -0.744 -1.235 0.337
N1 C2 #5 C3 #6 H32 8 1 1 5 0 78.181 -1.561 -0.744 -1.235 0.337
C11 N1 #3 P1 #1 N4 1 8 26 34 0 -138.780 0.368 0.000 0.000 0.474
C11 N1 #3 C2 #5 C3 1 8 1 1 0 164.344 0.092 -0.439 0.786 0.272
C11 N1 #3 C2 #5 H21 1 8 1 5 0 -75.415 -0.028 0.393 -0.385 0.562
C11 N1 #3 C2 #5 H22 1 8 1 5 0 45.004 0.225 0.393 -0.385 0.562
C2 N1 #3 P1 #1 N4 1 8 26 34 5 0.459 0.474 0.000 0.000 0.474
C2 N1 #3 C11 #4 H111 1 8 1 5 0 50.283 0.130 0.393 -0.385 0.562
C2 N1 #3 C11 #4 H112 1 8 1 5 0 -70.297 -0.039 0.393 -0.385 0.562
C2 N1 #3 C11 #4 H113 1 8 1 5 0 168.394 0.039 0.393 -0.385 0.562
C2 C3 #6 N4 #7 C41 1 1 34 1 0 -75.637 0.040 0.000 0.000 0.250
C2 C3 #6 N4 #7 C42 1 1 34 1 0 164.121 0.041 0.000 0.000 0.250
C3 N4 #7 C41 #8 H411 1 34 1 5 0 -60.138 0.000 0.000 0.000 0.247
C3 N4 #7 C41 #8 H412 1 34 1 5 0 -179.128 0.000 0.000 0.000 0.247
C3 N4 #7 C41 #8 H413 1 34 1 5 0 59.407 0.000 0.000 0.000 0.247
C3 N4 #7 C42 #9 H421 1 34 1 5 0 -45.309 0.035 0.000 0.000 0.247
C3 N4 #7 C42 #9 H422 1 34 1 5 0 72.095 0.024 0.000 0.000 0.247
C3 N4 #7 C42 #9 H423 1 34 1 5 0 -168.829 0.021 0.000 0.000 0.247
N4 C3 #6 C2 #5 H21 34 1 1 5 0 -160.278 0.028 0.692 -0.530 0.278
N4 C3 #6 C2 #5 H22 34 1 1 5 0 81.147 -0.041 0.692 -0.530 0.278
C41 N4 #7 C3 #6 H31 1 34 1 5 0 45.999 0.032 0.000 0.000 0.247
C41 N4 #7 C3 #6 H32 1 34 1 5 0 164.592 0.038 0.000 0.000 0.247
C41 N4 #7 C42 #9 H421 1 34 1 5 0 -167.991 0.024 0.000 0.000 0.247
C41 N4 #7 C42 #9 H422 1 34 1 5 0 -50.587 0.015 0.000 0.000 0.247
C41 N4 #7 C42 #9 H423 1 34 1 5 0 68.489 0.012 0.000 0.000 0.247
C42 N4 #7 C3 #6 H31 1 34 1 5 0 -74.244 0.033 0.000 0.000 0.247
C42 N4 #7 C3 #6 H32 1 34 1 5 0 44.349 0.039 0.000 0.000 0.247
C42 N4 #7 C41 #8 H411 1 34 1 5 0 62.569 0.001 0.000 0.000 0.247
C42 N4 #7 C41 #8 H412 1 34 1 5 0 -56.421 0.002 0.000 0.000 0.247
C42 N4 #7 C41 #8 H413 1 34 1 5 0 -177.886 0.001 0.000 0.000 0.247
H21 C2 #5 C3 #6 H31 5 1 1 5 0 80.955 -1.102 0.284 -1.386 0.314
H21 C2 #5 C3 #6 H32 5 1 1 5 0 -42.687 -0.331 0.284 -1.386 0.314
H22 C2 #5 C3 #6 H31 5 1 1 5 0 -37.620 -0.166 0.284 -1.386 0.314
H22 C2 #5 C3 #6 H32 5 1 1 5 0 -161.262 -0.066 0.284 -1.386 0.314
TOTAL TORSION STRAIN ENERGY = 0.5731
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
-22.859 18.674 41.641 -22.967 -41.526 -0.007
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C11 #4 CL1 #2 4.182 -0.128 0.081 -0.209 -3.356 4.017 0.136
C2 #5 CL1 #2 3.870 -0.129 0.218 -0.347 -3.623 4.017 0.136
C3 #6 CL1 #2 3.456 0.141 0.865 -0.724 -7.547 4.017 0.136
C3 #6 C11 #4 3.693 -0.054 0.152 -0.206 9.037 3.938 0.068
N4 #7 C11 #4 3.801 -0.068 0.101 -0.169 -14.982 3.914 0.070
C41 #8 CL1 #2 4.301 -0.118 0.056 -0.174 -6.082 4.017 0.136
C41 #8 N1 #3 3.289 0.227 0.712 -0.485 -24.421 3.984 0.070
C41 #8 C11 #4 4.177 -0.060 0.032 -0.092 10.669 3.938 0.068
C41 #8 C2 #5 3.071 0.609 1.289 -0.680 10.838 3.938 0.068
C42 #9 CL1 #2 3.018 2.064 3.794 -1.730 -8.623 4.017 0.136
C42 #9 N1 #3 3.865 -0.068 0.103 -0.170 -20.830 3.984 0.070
C42 #9 C2 #5 3.791 -0.064 0.110 -0.174 8.807 3.938 0.068
H111 #10 P1 #1 3.647 -0.003 0.162 -0.165 0.000 4.087 0.039
H111 #10 C2 #5 2.625 0.620 1.052 -0.432 0.000 3.599 0.028
H112 #11 P1 #1 3.059 0.625 1.136 -0.510 0.000 4.087 0.039
H112 #11 C2 #5 2.795 0.268 0.557 -0.289 0.000 3.599 0.028
H113 #12 P1 #1 2.908 1.157 1.863 -0.706 0.000 4.087 0.039
H113 #12 CL1 #2 4.121 -0.039 0.014 -0.053 0.000 3.713 0.053
H113 #12 C2 #5 3.374 -0.022 0.063 -0.086 0.000 3.599 0.028
H21 #13 P1 #1 3.549 0.027 0.223 -0.196 0.000 4.087 0.039
H21 #13 C11 #4 2.832 0.219 0.485 -0.266 0.000 3.599 0.028
H21 #13 N4 #7 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030
H21 #13 H111 #10 2.607 0.007 0.108 -0.101 0.000 2.970 0.022
H22 #14 P1 #1 3.237 0.276 0.631 -0.355 0.000 4.087 0.039
H22 #14 C11 #4 2.606 0.678 1.131 -0.453 0.000 3.599 0.028
H22 #14 N4 #7 2.845 0.182 0.438 -0.256 0.000 3.563 0.030
H22 #14 C41 #8 2.907 0.141 0.365 -0.225 0.000 3.599 0.028
H22 #14 H111 #10 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022
H22 #14 H112 #11 2.545 0.026 0.144 -0.118 0.000 2.970 0.022
H31 #15 P1 #1 3.639 -0.001 0.166 -0.167 0.000 4.087 0.039
H31 #15 N1 #3 3.330 -0.011 0.093 -0.104 0.000 3.667 0.028
H31 #15 C41 #8 2.649 0.557 0.965 -0.408 0.000 3.599 0.028
H31 #15 C42 #9 2.866 0.181 0.427 -0.246 0.000 3.599 0.028
H31 #15 H21 #13 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022
H31 #15 H22 #14 2.411 0.098 0.265 -0.167 0.000 2.970 0.022
H32 #16 P1 #1 3.020 0.738 1.292 -0.554 0.000 4.087 0.039
H32 #16 CL1 #2 3.071 0.165 0.526 -0.361 0.000 3.713 0.053
H32 #16 N1 #3 2.791 0.354 0.679 -0.325 0.000 3.667 0.028
H32 #16 C41 #8 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028
H32 #16 C42 #9 2.625 0.622 1.055 -0.433 0.000 3.599 0.028
H32 #16 H21 #13 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H32 #16 H22 #14 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022
H411 #17 P1 #1 3.681 -0.010 0.144 -0.155 0.000 4.087 0.039
H411 #17 C2 #5 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028
H411 #17 C3 #6 2.747 0.345 0.669 -0.323 0.000 3.599 0.028
H411 #17 C42 #9 2.681 0.476 0.854 -0.377 0.000 3.599 0.028
H411 #17 H31 #15 2.413 0.097 0.263 -0.166 0.000 2.970 0.022
H412 #18 P1 #1 2.920 1.104 1.792 -0.688 0.000 4.087 0.039
H412 #18 N1 #3 3.918 -0.024 0.012 -0.036 0.000 3.667 0.028
H412 #18 C3 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028
H412 #18 C42 #9 2.643 0.572 0.986 -0.414 0.000 3.599 0.028
H413 #19 P1 #1 2.832 1.543 2.378 -0.835 0.000 4.087 0.039
H413 #19 N1 #3 2.970 0.132 0.350 -0.218 0.000 3.667 0.028
H413 #19 C11 #4 3.532 -0.028 0.036 -0.063 0.000 3.599 0.028
H413 #19 C2 #5 2.752 0.336 0.655 -0.319 0.000 3.599 0.028
H413 #19 C3 #6 2.781 0.289 0.587 -0.298 0.000 3.599 0.028
H413 #19 C42 #9 3.426 -0.025 0.052 -0.077 0.000 3.599 0.028
H413 #19 H112 #11 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022
H413 #19 H22 #14 2.279 0.245 0.485 -0.240 0.000 2.970 0.022
H413 #19 H31 #15 2.937 -0.022 0.025 -0.046 0.000 2.970 0.022
H421 #20 P1 #1 3.157 0.406 0.824 -0.418 0.000 4.087 0.039
H421 #20 CL1 #2 2.636 1.591 2.551 -0.961 0.000 3.713 0.053
H421 #20 C3 #6 2.663 0.520 0.914 -0.394 0.000 3.599 0.028
H421 #20 C41 #8 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028
H421 #20 H31 #15 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022
H421 #20 H32 #16 2.298 0.218 0.445 -0.227 0.000 2.970 0.022
H422 #21 P1 #1 3.757 -0.023 0.112 -0.136 0.000 4.087 0.039
H422 #21 CL1 #2 4.085 -0.041 0.015 -0.056 0.000 3.713 0.053
H422 #21 C3 #6 2.834 0.216 0.481 -0.264 0.000 3.599 0.028
H422 #21 C41 #8 2.575 0.778 1.267 -0.489 0.000 3.599 0.028
H422 #21 H31 #15 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022
H422 #21 H32 #16 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022
H422 #21 H411 #17 2.331 0.176 0.384 -0.208 0.000 2.970 0.022
H422 #21 H412 #18 2.828 -0.019 0.040 -0.059 0.000 2.970 0.022
H423 #22 P1 #1 2.932 1.055 1.725 -0.671 0.000 4.087 0.039
H423 #22 CL1 #2 3.103 0.129 0.467 -0.337 0.000 3.713 0.053
H423 #22 C3 #6 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028
H423 #22 C41 #8 2.752 0.336 0.656 -0.320 0.000 3.599 0.028
H423 #22 H411 #17 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022
H423 #22 H412 #18 2.479 0.055 0.194 -0.140 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI 981051411
New Structure Name/Conformational Index: DUWKUB
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 4
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 OFUR
C4 #5 C5B O9 #6 OR N6 #7 NC=N N5 #8 N5A
N2 #9 N5A C3 #10 C5B C7 #11 C=N N8 #12 N=C
C11 #13 CR N12 #14 NC=N C10 #15 CR H101 #16 HC
H102 #17 HC H103 #18 HC H122 #19 HNCN H121 #20 HNCN
H6 #21 HNCN
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 59
C4 #5 64 O9 #6 6 N6 #7 40 N5 #8 65
N2 #9 65 C3 #10 64 C7 #11 3 N8 #12 9
C11 #13 1 N12 #14 40 C10 #15 1 H101 #16 5
H102 #17 5 H103 #18 5 H122 #19 28 H121 #20 28
H6 #21 28
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000
C4 #5 0.000 O9 #6 0.000 N6 #7 0.000 N5 #8 0.000
N2 #9 0.000 C3 #10 0.000 C7 #11 0.000 N8 #12 0.000
C11 #13 0.000 N12 #14 0.000 C10 #15 0.000 H101 #16 0.000
H102 #17 0.000 H103 #18 0.000 H122 #19 0.000 H121 #20 0.000
H6 #21 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 O1 #4 0.242
C4 #5 0.372 O9 #6 -0.217 N6 #7 -0.533 N5 #8 -0.410
N2 #9 -0.410 C3 #10 0.372 C7 #11 0.439 N8 #12 -0.513
C11 #13 0.931 N12 #14 -0.883 C10 #15 0.280 H101 #16 0.000
H102 #17 0.000 H103 #18 0.000 H122 #19 0.400 H121 #20 0.400
H6 #21 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 56.68432
Bond Stretching 2.49962
Angle Bending 8.87618
Out-of-Plane Bending -1.10980
Stretch-Bend 0.50410
Bond Torsion
Rotatable Bonds 16.59872
Ring Bonds 0.00801
Total Torsion 16.60673
Nonbonded
vdW Repulsion 34.55865
vdW Attraction -22.55751
Net vdW 12.00114
Electrostatic 17.30635
RMS gradient = 3.53E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
CL1 #1 C11 #13 12 1 0 1.793 1.773 0.020 0.080 2.974
CL2 #2 C11 #13 12 1 0 1.777 1.773 0.004 0.003 2.974
CL3 #3 C11 #13 12 1 0 1.782 1.773 0.009 0.016 2.974
O1 #4 N5 #8 59 65 0 1.385 1.388 -0.003 0.003 4.756
O1 #4 N2 #9 59 65 0 1.387 1.388 -0.001 0.001 4.756
C4 #5 N5 #8 64 65 0 1.330 1.335 -0.005 0.012 8.258
C4 #5 C3 #10 64 64 0 1.432 1.418 0.014 0.056 4.313
C4 #5 N12 #14 64 40 0 1.351 1.351 0.000 0.000 6.644
O9 #6 N8 #12 6 9 0 1.405 1.395 0.010 0.030 4.491
O9 #6 C10 #15 6 1 0 1.425 1.418 0.007 0.016 5.047
N6 #7 C3 #10 40 64 0 1.368 1.351 0.017 0.130 6.644
N6 #7 C7 #11 40 3 0 1.397 1.370 0.027 0.314 6.110
N6 #7 H6 #21 40 28 0 1.019 1.018 0.001 0.000 6.576
N2 #9 C3 #10 65 64 0 1.336 1.335 0.001 0.001 8.258
C7 #11 N8 #12 3 9 0 1.314 1.290 0.024 0.388 10.077
C7 #11 C11 #13 3 1 0 1.566 1.492 0.074 1.433 4.190
N12 #14 H122 #19 40 28 0 1.023 1.018 0.005 0.012 6.576
N12 #14 H121 #20 40 28 0 1.015 1.018 -0.003 0.005 6.576
C10 #15 H101 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C10 #15 H102 #17 1 5 0 1.094 1.093 0.001 0.001 4.766
C10 #15 H103 #18 1 5 0 1.094 1.093 0.001 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.4996
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N5 O1 #4 N2 65 59 65 0 111.449 107.683 3.766 0.531 1.754
N5 C4 #5 C3 65 64 64 0 109.310 113.570 -4.260 0.375 0.916
N5 C4 #5 N12 65 64 40 0 123.687 129.125 -5.438 0.645 0.958
C3 C4 #5 N12 64 64 40 0 127.001 123.853 3.148 0.197 0.928
N8 O9 #6 C10 9 6 1 0 108.567 106.496 2.071 0.151 1.628
C3 N6 #7 C7 64 40 3 0 119.610 113.602 6.008 0.858 1.132
C3 N6 #7 H6 64 40 28 0 109.949 117.057 -7.108 0.766 0.659
C7 N6 #7 H6 3 40 28 0 114.049 114.808 -0.759 0.009 0.700
O1 N5 #8 C4 59 65 64 0 105.310 103.452 1.858 0.134 1.788
O1 N2 #9 C3 59 65 64 0 105.652 103.452 2.200 0.187 1.788
C4 C3 #10 N6 64 64 40 0 130.147 123.853 6.294 0.771 0.928
C4 C3 #10 N2 64 64 65 0 108.274 113.570 -5.296 0.584 0.916
N6 C3 #10 N2 40 64 65 0 121.565 129.125 -7.560 1.264 0.958
N6 C7 #11 N8 40 3 9 0 124.208 128.078 -3.870 0.285 0.844
N6 C7 #11 C11 40 3 1 0 118.335 118.457 -0.122 0.000 0.979
N8 C7 #11 C11 9 3 1 0 117.454 119.788 -2.334 0.119 0.978
O9 N8 #12 C7 6 9 3 0 111.636 106.872 4.764 0.759 1.579
CL1 C11 #13 CL2 12 1 12 0 109.577 110.422 -0.845 0.017 1.096
CL1 C11 #13 CL3 12 1 12 0 108.309 110.422 -2.113 0.109 1.096
CL1 C11 #13 C7 12 1 3 0 109.511 106.064 3.447 0.289 1.136
CL2 C11 #13 CL3 12 1 12 0 110.746 110.422 0.324 0.003 1.096
CL2 C11 #13 C7 12 1 3 0 108.197 106.064 2.133 0.112 1.136
CL3 C11 #13 C7 12 1 3 0 110.490 106.064 4.426 0.473 1.136
C4 N12 #14 H122 64 40 28 0 117.691 117.057 0.634 0.006 0.659
C4 N12 #14 H121 64 40 28 0 116.638 117.057 -0.419 0.003 0.659
H122 N12 #14 H121 28 40 28 0 112.350 109.160 3.190 0.122 0.560
O9 C10 #15 H101 6 1 5 0 108.396 108.577 -0.181 0.001 0.781
O9 C10 #15 H102 6 1 5 0 110.177 108.577 1.600 0.043 0.781
O9 C10 #15 H103 6 1 5 0 110.188 108.577 1.611 0.044 0.781
H101 C10 #15 H102 5 1 5 0 108.906 108.836 0.070 0.000 0.516
H101 C10 #15 H103 5 1 5 0 108.886 108.836 0.050 0.000 0.516
H102 C10 #15 H103 5 1 5 0 110.242 108.836 1.406 0.022 0.516
TOTAL ANGLE STRAIN ENERGY = 8.8762
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N5 O1 #4 N2 65 59 65 0 111.449 3.766 -0.003 -0.008 0.300
N2 O1 #4 N5 65 59 65 0 111.449 3.766 -0.001 -0.004 0.300
N5 C4 #5 C3 65 64 64 0 109.310 -4.260 -0.005 0.020 0.403
C3 C4 #5 N5 64 64 65 0 109.310 -4.260 0.014 -0.011 0.079
N5 C4 #5 N12 65 64 40 0 123.687 -5.438 -0.005 0.019 0.300
N12 C4 #5 N5 40 64 65 0 123.687 -5.438 0.000 0.001 0.300
C3 C4 #5 N12 64 64 40 0 127.001 3.148 0.014 0.032 0.300
N12 C4 #5 C3 40 64 64 0 127.001 3.148 0.000 -0.001 0.300
N8 O9 #6 C10 9 6 1 0 108.567 2.071 0.010 0.015 0.300
C10 O9 #6 N8 1 6 9 0 108.567 2.071 0.007 0.010 0.300
C3 N6 #7 C7 64 40 3 0 119.610 6.008 0.017 0.076 0.300
C7 N6 #7 C3 3 40 64 0 119.610 6.008 0.027 0.124 0.300
C3 N6 #7 H6 64 40 28 0 109.949 -7.108 0.017 -0.090 0.300
H6 N6 #7 C3 28 40 64 0 109.949 -7.108 0.001 -0.001 0.100
C7 N6 #7 H6 3 40 28 0 114.049 -0.759 0.027 -0.012 0.228
H6 N6 #7 C7 28 40 3 0 114.049 -0.759 0.001 0.000 0.104
O1 N5 #8 C4 59 65 64 0 105.310 1.858 -0.003 -0.015 1.177
C4 N5 #8 O1 64 65 59 0 105.310 1.858 -0.005 -0.013 0.594
O1 N2 #9 C3 59 65 64 0 105.652 2.200 -0.001 -0.009 1.177
C3 N2 #9 O1 64 65 59 0 105.652 2.200 0.001 0.004 0.594
C4 C3 #10 N6 64 64 40 0 130.147 6.294 0.014 0.064 0.300
N6 C3 #10 C4 40 64 64 0 130.147 6.294 0.017 0.079 0.300
C4 C3 #10 N2 64 64 65 0 108.274 -5.296 0.014 -0.014 0.079
N2 C3 #10 C4 65 64 64 0 108.274 -5.296 0.001 -0.006 0.403
N6 C3 #10 N2 40 64 65 0 121.565 -7.560 0.017 -0.095 0.300
N2 C3 #10 N6 65 64 40 0 121.565 -7.560 0.001 -0.006 0.300
N6 C7 #11 N8 40 3 9 0 124.208 -3.870 0.027 -0.069 0.260
N8 C7 #11 N6 9 3 40 0 124.208 -3.870 0.024 -0.157 0.680
N6 C7 #11 C11 40 3 1 0 118.335 -0.122 0.027 -0.003 0.300
C11 C7 #11 N6 1 3 40 0 118.335 -0.122 0.074 -0.007 0.300
N8 C7 #11 C11 9 3 1 0 117.454 -2.334 0.024 -0.042 0.300
C11 C7 #11 N8 1 3 9 0 117.454 -2.334 0.074 -0.130 0.300
O9 N8 #12 C7 6 9 3 0 111.636 4.764 0.010 0.035 0.300
C7 N8 #12 O9 3 9 6 0 111.636 4.764 0.024 0.085 0.300
CL1 C11 #13 CL2 12 1 12 0 109.577 -0.845 0.020 -0.021 0.508
CL2 C11 #13 CL1 12 1 12 0 109.577 -0.845 0.004 -0.004 0.508
CL1 C11 #13 CL3 12 1 12 0 108.309 -2.113 0.020 -0.053 0.508
CL3 C11 #13 CL1 12 1 12 0 108.309 -2.113 0.009 -0.023 0.508
CL1 C11 #13 C7 12 1 3 0 109.511 3.447 0.020 0.086 0.500
C7 C11 #13 CL1 3 1 12 0 109.511 3.447 0.074 0.193 0.300
CL2 C11 #13 CL3 12 1 12 0 110.746 0.324 0.004 0.002 0.508
CL3 C11 #13 CL2 12 1 12 0 110.746 0.324 0.009 0.004 0.508
CL2 C11 #13 C7 12 1 3 0 108.197 2.133 0.004 0.011 0.500
C7 C11 #13 CL2 3 1 12 0 108.197 2.133 0.074 0.119 0.300
CL3 C11 #13 C7 12 1 3 0 110.490 4.426 0.009 0.048 0.500
C7 C11 #13 CL3 3 1 12 0 110.490 4.426 0.074 0.247 0.300
C4 N12 #14 H122 64 40 28 0 117.691 0.634 0.000 0.000 0.300
H122 N12 #14 C4 28 40 64 0 117.691 0.634 0.005 0.001 0.100
C4 N12 #14 H121 64 40 28 0 116.638 -0.419 0.000 0.000 0.300
H121 N12 #14 C4 28 40 64 0 116.638 -0.419 -0.003 0.000 0.100
H122 N12 #14 H121 28 40 28 0 112.350 3.190 0.005 0.004 0.094
H121 N12 #14 H122 28 40 28 0 112.350 3.190 -0.003 -0.002 0.094
O9 C10 #15 H101 6 1 5 0 108.396 -0.181 0.007 -0.001 0.436
H101 C10 #15 O9 5 1 6 0 108.396 -0.181 0.000 0.000 0.013
O9 C10 #15 H102 6 1 5 0 110.177 1.600 0.007 0.012 0.436
H102 C10 #15 O9 5 1 6 0 110.177 1.600 0.001 0.000 0.013
O9 C10 #15 H103 6 1 5 0 110.188 1.611 0.007 0.012 0.436
H103 C10 #15 O9 5 1 6 0 110.188 1.611 0.001 0.000 0.013
H101 C10 #15 H102 5 1 5 0 108.906 0.070 0.000 0.000 0.115
H102 C10 #15 H101 5 1 5 0 108.906 0.070 0.001 0.000 0.115
H101 C10 #15 H103 5 1 5 0 108.886 0.050 0.000 0.000 0.115
H103 C10 #15 H101 5 1 5 0 108.886 0.050 0.001 0.000 0.115
H102 C10 #15 H103 5 1 5 0 110.242 1.406 0.001 0.000 0.115
H103 C10 #15 H102 5 1 5 0 110.242 1.406 0.001 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.5041
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N5 C4 C3 N12 #14 65 64 64 40 0.412 0.000 0.040
N5 C4 N12 C3 #10 65 64 40 64 -0.467 0.000 0.040
C3 C4 N12 N5 #8 64 64 40 65 0.487 0.000 0.040
C3 N6 C7 H6 #21 64 40 3 28 -41.815 -0.192 -0.005
C3 N6 H6 C7 #11 64 40 28 3 38.073 -0.159 -0.005
C7 N6 H6 C3 #10 3 40 28 64 -39.402 -0.170 -0.005
C4 C3 N6 N2 #9 64 64 40 65 -1.277 0.001 0.040
C4 C3 N2 N6 #7 64 64 65 40 1.028 0.001 0.040
N6 C3 N2 C4 #5 40 64 65 64 -1.146 0.001 0.040
N6 C7 N8 C11 #13 40 3 9 1 0.566 0.001 0.130
N6 C7 C11 N8 #12 40 3 1 9 -0.532 0.001 0.130
N8 C7 C11 N6 #7 9 3 1 40 0.528 0.001 0.130
C4 N12 H122 H121 #20 64 40 28 28 -36.695 -0.207 -0.007
C4 N12 H121 H122 #19 64 40 28 28 36.295 -0.202 -0.007
H122 N12 H121 C4 #5 28 40 28 64 -34.896 -0.187 -0.007
TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1098
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
CL1 C11 #13 C7 #11 N6 12 1 3 40 0 21.748 0.268 0.000 0.400 0.300
CL1 C11 #13 C7 #11 N8 12 1 3 9 0 -157.652 0.149 0.000 0.400 0.300
CL2 C11 #13 C7 #11 N6 12 1 3 40 0 -97.637 0.601 0.000 0.400 0.300
CL2 C11 #13 C7 #11 N8 12 1 3 9 0 82.962 0.490 0.000 0.400 0.300
CL3 C11 #13 C7 #11 N6 12 1 3 40 0 140.971 0.377 0.000 0.400 0.300
CL3 C11 #13 C7 #11 N8 12 1 3 9 0 -38.430 0.240 0.000 0.400 0.300
O1 N5 #8 C4 #5 C3 59 65 64 64 0 0.111 0.000 0.000 7.000 0.000
O1 N5 #8 C4 #5 N12 59 65 64 40 0 -179.394 0.001 0.000 7.000 0.000
O1 N2 #9 C3 #10 C4 59 65 64 64 0 0.682 0.001 0.000 7.000 0.000
O1 N2 #9 C3 #10 N6 59 65 64 40 0 179.475 0.001 0.000 7.000 0.000
C4 N5 #8 O1 #4 N2 64 65 59 65 0 0.324 0.000 0.000 7.000 0.000
C4 C3 #10 N6 #7 C7 64 64 40 3 0 23.140 0.556 0.000 3.600 0.000
C4 C3 #10 N6 #7 H6 64 64 40 28 0 157.963 0.507 0.000 3.600 0.000
O9 N8 #12 C7 #11 N6 6 9 3 40 0 -4.766 0.110 0.000 16.000 0.000
O9 N8 #12 C7 #11 C11 6 9 3 1 0 174.596 0.142 0.000 16.000 0.000
N6 C3 #10 C4 #5 N5 40 64 64 65 0 -179.173 0.001 0.000 7.000 0.000
N6 C3 #10 C4 #5 N12 40 64 64 40 0 0.311 0.000 0.000 7.000 0.000
N5 O1 #4 N2 #9 C3 65 59 65 64 0 -0.643 0.001 0.000 7.000 0.000
N5 C4 #5 C3 #10 N2 65 64 64 65 0 -0.518 0.001 0.000 7.000 0.000
N5 C4 #5 N12 #14 H122 65 64 40 28 0 -155.751 0.607 0.000 3.600 0.000
N5 C4 #5 N12 #14 H121 65 64 40 28 0 -17.703 0.333 0.000 3.600 0.000
N2 C3 #10 C4 #5 N12 65 64 64 40 0 178.966 0.002 0.000 7.000 0.000
N2 C3 #10 N6 #7 C7 65 64 40 3 0 -155.360 0.626 0.000 3.600 0.000
N2 C3 #10 N6 #7 H6 65 64 40 28 0 -20.538 0.443 0.000 3.600 0.000
C3 C4 #5 N12 #14 H122 64 64 40 28 0 24.835 0.635 0.000 3.600 0.000
C3 C4 #5 N12 #14 H121 64 64 40 28 0 162.882 0.312 0.000 3.600 0.000
C3 N6 #7 C7 #11 N8 64 40 3 9 0 -80.918 3.803 0.000 3.900 0.000
C3 N6 #7 C7 #11 C11 64 40 3 1 0 99.725 3.789 0.000 3.900 0.000
C7 N8 #12 O9 #6 C10 3 9 6 1 0 -166.864 0.186 0.000 3.600 0.000
N8 O9 #6 C10 #15 H101 9 6 1 5 0 -179.917 0.000 0.000 0.000 0.200
N8 O9 #6 C10 #15 H102 9 6 1 5 0 61.004 0.000 0.000 0.000 0.200
N8 O9 #6 C10 #15 H103 9 6 1 5 0 -60.856 0.000 0.000 0.000 0.200
N8 C7 #11 N6 #7 H6 9 3 40 28 0 145.977 1.244 1.496 4.369 -0.417
C11 C7 #11 N6 #7 H6 1 3 40 28 0 -33.380 1.181 0.000 3.900 0.000
TOTAL TORSION STRAIN ENERGY = 16.6067
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
45.906 12.001 34.559 -22.558 17.306 16.599
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C4 #5 CL1 #1 4.790 -0.085 0.020 -0.105 -7.398 4.142 0.136
C4 #5 CL2 #2 3.931 -0.120 0.264 -0.384 -8.993 4.142 0.136
O9 #6 CL2 #2 4.569 -0.073 0.015 -0.088 4.525 3.866 0.132
O9 #6 CL3 #3 4.296 -0.099 0.033 -0.132 4.809 3.866 0.132
O9 #6 C4 #5 3.297 0.146 0.543 -0.397 -8.005 3.936 0.063
N6 #7 CL1 #1 2.916 3.053 5.189 -2.135 12.977 3.995 0.139
N6 #7 CL2 #2 3.559 -0.005 0.587 -0.592 10.667 3.995 0.139
N6 #7 CL3 #3 3.953 -0.139 0.160 -0.299 9.616 3.995 0.139
N6 #7 O1 #4 3.484 -0.055 0.158 -0.213 -9.082 3.717 0.070
N6 #7 O9 #6 2.624 2.472 3.882 -1.409 10.774 3.742 0.071
N5 #8 N6 #7 3.588 -0.046 0.199 -0.244 14.948 3.890 0.072
N2 #9 CL1 #1 4.295 -0.119 0.055 -0.174 9.081 3.995 0.139
N2 #9 CL2 #2 4.779 -0.073 0.013 -0.086 8.170 3.995 0.139
C3 #10 CL1 #1 3.784 -0.069 0.423 -0.492 -9.338 4.142 0.136
C3 #10 CL2 #2 3.852 -0.098 0.340 -0.438 -9.176 4.142 0.136
C3 #10 CL3 #3 5.032 -0.065 0.011 -0.076 -7.045 4.142 0.136
C3 #10 O9 #6 3.161 0.348 0.868 -0.520 -8.344 3.936 0.063
C7 #11 C4 #5 3.019 1.296 2.258 -0.962 13.244 4.095 0.067
C7 #11 N5 #8 4.278 -0.057 0.024 -0.081 -13.799 3.938 0.070
C7 #11 N2 #9 3.590 -0.033 0.222 -0.255 -12.305 3.938 0.070
N8 #12 CL1 #1 3.941 -0.137 0.142 -0.279 9.283 3.952 0.137
N8 #12 CL2 #2 3.341 0.252 1.070 -0.819 10.927 3.952 0.137
N8 #12 CL3 #3 2.985 1.947 3.637 -1.690 12.208 3.952 0.137
N8 #12 C4 #5 3.393 0.123 0.520 -0.397 -18.398 4.015 0.066
N8 #12 C3 #10 3.177 0.475 1.081 -0.606 -14.721 4.015 0.066
C11 #13 C4 #5 4.044 -0.067 0.073 -0.140 28.075 4.075 0.067
C11 #13 O9 #6 3.711 -0.068 0.083 -0.151 -13.378 3.771 0.068
C11 #13 N2 #9 4.426 -0.048 0.014 -0.062 -28.300 3.914 0.070
C11 #13 C3 #10 3.435 0.131 0.535 -0.404 24.735 4.075 0.067
N12 #14 CL2 #2 3.708 -0.097 0.356 -0.454 22.628 3.995 0.139
N12 #14 O1 #4 3.469 -0.053 0.167 -0.220 -15.113 3.717 0.070
N12 #14 O9 #6 2.908 0.675 1.405 -0.731 21.514 3.742 0.071
N12 #14 N6 #7 3.126 0.396 0.992 -0.596 36.901 3.890 0.072
N12 #14 N2 #9 3.550 -0.035 0.227 -0.262 25.027 3.890 0.072
N12 #14 C7 #11 3.016 0.818 1.603 -0.786 -41.988 3.938 0.070
N12 #14 N8 #12 2.912 0.970 1.835 -0.865 50.785 3.841 0.072
N12 #14 C11 #13 4.016 -0.068 0.050 -0.118 -67.138 3.914 0.070
C10 #15 CL3 #3 4.889 -0.064 0.010 -0.075 -5.460 4.017 0.136
C10 #15 C4 #5 4.504 -0.051 0.018 -0.069 7.590 4.075 0.067
C10 #15 N6 #7 4.028 -0.067 0.048 -0.116 -12.152 3.914 0.070
C10 #15 C3 #10 4.559 -0.048 0.015 -0.064 7.501 4.075 0.067
C10 #15 C7 #11 3.466 0.030 0.353 -0.323 8.706 3.961 0.068
C10 #15 N12 #14 3.837 -0.069 0.090 -0.159 -21.121 3.914 0.070
H101 #16 N8 #12 3.244 -0.022 0.078 -0.100 0.000 3.489 0.031
H102 #17 C7 #11 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027
H102 #17 N8 #12 2.562 0.636 1.096 -0.460 0.000 3.489 0.031
H103 #18 C7 #11 3.831 -0.025 0.014 -0.039 0.000 3.633 0.027
H103 #18 N8 #12 2.560 0.639 1.100 -0.461 0.000 3.489 0.031
H103 #18 N12 #14 3.664 -0.029 0.021 -0.049 0.000 3.563 0.030
H122 #19 O9 #6 2.020 0.074 0.213 -0.139 -13.926 2.469 0.019
H122 #19 C3 #10 2.733 0.174 0.434 -0.260 13.307 3.403 0.031
H122 #19 C7 #11 2.526 0.385 0.754 -0.369 22.637 3.299 0.033
H122 #19 N8 #12 2.056 0.099 0.246 -0.147 -32.361 2.561 0.018
H122 #19 C10 #15 2.863 0.016 0.175 -0.159 12.769 3.276 0.033
H122 #19 H103 #18 2.702 -0.020 0.032 -0.052 0.000 2.792 0.021
H121 #20 N5 #8 2.570 -0.017 0.020 -0.038 -15.578 2.602 0.017
H121 #20 C3 #10 3.350 -0.031 0.038 -0.069 10.892 3.403 0.031
H6 #21 CL1 #1 2.377 0.002 0.144 -0.142 -15.870 2.681 0.032
H6 #21 C4 #5 3.319 -0.031 0.043 -0.074 10.994 3.403 0.031
H6 #21 N2 #9 2.450 -0.014 0.037 -0.051 -16.327 2.602 0.017
H6 #21 C11 #13 2.675 0.135 0.381 -0.247 34.034 3.276 0.033
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
1,2-DIDEOXY-1-NITRO-D-ARABINO-HEX-1-ENOPYRANOSE (AT 130 DEG 981051411
New Structure Name/Conformational Index: DUWRIW
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 11
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=C N1 #2 NO2 O1 #3 O2N O2 #4 O2N
C2 #5 C=C C3 #6 CR O3 #7 OR C4 #8 CR
O4 #9 OR C5 #10 CR O5 #11 OC=C C6 #12 CR
O6 #13 OR H2 #14 HC H3 #15 HC H30 #16 HOR
H4 #17 HC H40 #18 HOR H5 #19 HC H61 #20 HC
H62 #21 HC H60 #22 HOR
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 2 N1 #2 45 O1 #3 32 O2 #4 32
C2 #5 2 C3 #6 1 O3 #7 6 C4 #8 1
O4 #9 6 C5 #10 1 O5 #11 6 C6 #12 1
O6 #13 6 H2 #14 5 H3 #15 5 H30 #16 21
H4 #17 5 H40 #18 21 H5 #19 5 H61 #20 5
H62 #21 5 H60 #22 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
C2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000
O4 #9 0.000 C5 #10 0.000 O5 #11 0.000 C6 #12 0.000
O6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H30 #16 0.000
H4 #17 0.000 H40 #18 0.000 H5 #19 0.000 H61 #20 0.000
H62 #21 0.000 H60 #22 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.281 N1 #2 0.836 O1 #3 -0.520 O2 #4 -0.520
C2 #5 -0.288 C3 #6 0.418 O3 #7 -0.680 C4 #8 0.280
O4 #9 -0.680 C5 #10 0.280 O5 #11 -0.357 C6 #12 0.280
O6 #13 -0.680 H2 #14 0.150 H3 #15 0.000 H30 #16 0.400
H4 #17 0.000 H40 #18 0.400 H5 #19 0.000 H61 #20 0.000
H62 #21 0.000 H60 #22 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 81.67335
Bond Stretching 2.04306
Angle Bending 13.22228
Out-of-Plane Bending 0.00490
Stretch-Bend 0.89599
Bond Torsion
Rotatable Bonds 2.76947
Ring Bonds -1.26960
Total Torsion 1.49987
Nonbonded
vdW Repulsion 43.96689
vdW Attraction -24.61924
Net vdW 19.34765
Electrostatic 44.65960
RMS gradient = 3.07E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 2 45 0 1.466 1.430 0.036 0.417 4.725
C1 #1 C2 #5 2 2 0 1.337 1.333 0.004 0.011 9.505
C1 #1 O5 #11 2 6 0 1.367 1.373 -0.006 0.013 5.520
N1 #2 O1 #3 45 32 0 1.241 1.233 0.008 0.041 9.420
N1 #2 O2 #4 45 32 0 1.240 1.233 0.007 0.034 9.420
C2 #5 C3 #6 2 1 0 1.487 1.482 0.005 0.009 4.539
C2 #5 H2 #14 2 5 0 1.086 1.083 0.003 0.003 5.170
C3 #6 O3 #7 1 6 0 1.422 1.418 0.004 0.005 5.047
C3 #6 C4 #8 1 1 0 1.544 1.508 0.036 0.362 4.258
C3 #6 H3 #15 1 5 0 1.096 1.093 0.003 0.003 4.766
O3 #7 H30 #16 6 21 0 0.983 0.972 0.011 0.063 7.794
C4 #8 O4 #9 1 6 0 1.441 1.418 0.023 0.177 5.047
C4 #8 C5 #10 1 1 0 1.544 1.508 0.036 0.378 4.258
C4 #8 H4 #17 1 5 0 1.096 1.093 0.003 0.004 4.766
O4 #9 H40 #18 6 21 0 0.974 0.972 0.002 0.003 7.794
C5 #10 O5 #11 1 6 0 1.442 1.418 0.024 0.196 5.047
C5 #10 C6 #12 1 1 0 1.538 1.508 0.030 0.266 4.258
C5 #10 H5 #19 1 5 0 1.098 1.093 0.005 0.008 4.766
C6 #12 O6 #13 1 6 0 1.427 1.418 0.009 0.031 5.047
C6 #12 H61 #20 1 5 0 1.095 1.093 0.002 0.002 4.766
C6 #12 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766
O6 #13 H60 #22 6 21 0 0.977 0.972 0.005 0.017 7.794
TOTAL BOND STRAIN ENERGY = 2.0431
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 2 2 0 121.150 109.231 11.919 3.409 1.194
N1 C1 #1 O5 45 2 6 0 110.628 102.438 8.190 2.270 1.637
C2 C1 #1 O5 2 2 6 0 128.203 121.267 6.936 1.121 1.117
C1 N1 #2 O1 2 45 32 0 117.637 118.082 -0.445 0.006 1.294
C1 N1 #2 O2 2 45 32 0 118.110 118.082 0.028 0.000 1.294
O1 N1 #2 O2 32 45 32 0 124.250 128.036 -3.786 0.473 1.467
C1 C2 #5 C3 2 2 1 0 120.455 122.141 -1.686 0.042 0.672
C1 C2 #5 H2 2 2 5 0 122.016 121.004 1.012 0.012 0.535
C3 C2 #5 H2 1 2 5 0 117.524 120.108 -2.584 0.066 0.446
C2 C3 #6 O3 2 1 6 0 108.211 108.699 -0.488 0.006 1.074
C2 C3 #6 C4 2 1 1 0 112.951 109.445 3.506 0.194 0.736
C2 C3 #6 H3 2 1 5 0 108.162 110.292 -2.130 0.064 0.632
O3 C3 #6 C4 6 1 1 0 111.412 108.133 3.279 0.228 0.992
O3 C3 #6 H3 6 1 5 0 106.693 108.577 -1.884 0.062 0.781
C4 C3 #6 H3 1 1 5 0 109.173 110.549 -1.376 0.027 0.636
C3 O3 #7 H30 1 6 21 0 106.734 106.503 0.231 0.001 0.793
C3 C4 #8 O4 1 1 6 0 109.261 108.133 1.128 0.027 0.992
C3 C4 #8 C5 1 1 1 0 112.787 109.608 3.179 0.184 0.851
C3 C4 #8 H4 1 1 5 0 110.786 110.549 0.237 0.001 0.636
O4 C4 #8 C5 6 1 1 0 107.523 108.133 -0.610 0.008 0.992
O4 C4 #8 H4 6 1 5 0 106.727 108.577 -1.850 0.059 0.781
C5 C4 #8 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636
C4 O4 #9 H40 1 6 21 0 107.624 106.503 1.121 0.022 0.793
C4 C5 #10 O5 1 1 6 0 113.949 108.133 5.816 0.706 0.992
C4 C5 #10 C6 1 1 1 0 114.342 109.608 4.734 0.404 0.851
C4 C5 #10 H5 1 1 5 0 107.741 110.549 -2.808 0.112 0.636
O5 C5 #10 C6 6 1 1 0 109.292 108.133 1.159 0.029 0.992
O5 C5 #10 H5 6 1 5 0 104.272 108.577 -4.305 0.327 0.781
C6 C5 #10 H5 1 1 5 0 106.465 110.549 -4.084 0.239 0.636
C1 O5 #11 C5 2 6 1 0 115.363 103.614 11.749 2.686 0.967
C5 C6 #12 O6 1 1 6 0 112.399 108.133 4.266 0.384 0.992
C5 C6 #12 H61 1 1 5 0 109.806 110.549 -0.743 0.008 0.636
C5 C6 #12 H62 1 1 5 0 110.289 110.549 -0.260 0.001 0.636
O6 C6 #12 H61 6 1 5 0 107.615 108.577 -0.962 0.016 0.781
O6 C6 #12 H62 6 1 5 0 107.674 108.577 -0.903 0.014 0.781
H61 C6 #12 H62 5 1 5 0 108.954 108.836 0.118 0.000 0.516
C6 O6 #13 H60 1 6 21 0 106.362 106.503 -0.141 0.000 0.793
TOTAL ANGLE STRAIN ENERGY = 13.2223
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 C2 45 2 2 0 121.150 11.919 0.036 0.326 0.300
C2 C1 #1 N1 2 2 45 0 121.150 11.919 0.004 0.036 0.300
N1 C1 #1 O5 45 2 6 0 110.628 8.190 0.036 0.224 0.300
O5 C1 #1 N1 6 2 45 0 110.628 8.190 -0.006 -0.036 0.300
C2 C1 #1 O5 2 2 6 0 128.203 6.936 0.004 0.008 0.118
O5 C1 #1 C2 6 2 2 0 128.203 6.936 -0.006 -0.058 0.576
C1 N1 #2 O1 2 45 32 0 117.637 -0.445 0.036 -0.012 0.300
O1 N1 #2 C1 32 45 2 0 117.637 -0.445 0.008 -0.003 0.300
C1 N1 #2 O2 2 45 32 0 118.110 0.028 0.036 0.001 0.300
O2 N1 #2 C1 32 45 2 0 118.110 0.028 0.007 0.000 0.300
O1 N1 #2 O2 32 45 32 0 124.250 -3.786 0.008 -0.022 0.300
O2 N1 #2 O1 32 45 32 0 124.250 -3.786 0.007 -0.020 0.300
C1 C2 #5 C3 2 2 1 0 120.455 -1.686 0.004 -0.004 0.207
C3 C2 #5 C1 1 2 2 0 120.455 -1.686 0.005 -0.005 0.203
C1 C2 #5 H2 2 2 5 0 122.016 1.012 0.004 0.002 0.207
H2 C2 #5 C1 5 2 2 0 122.016 1.012 0.003 0.001 0.157
C3 C2 #5 H2 1 2 5 0 117.524 -2.584 0.005 -0.007 0.215
H2 C2 #5 C3 5 2 1 0 117.524 -2.584 0.003 -0.002 0.128
C2 C3 #6 O3 2 1 6 0 108.211 -0.488 0.005 -0.001 0.183
O3 C3 #6 C2 6 1 2 0 108.211 -0.488 0.004 -0.002 0.387
C2 C3 #6 C4 2 1 1 0 112.951 3.506 0.005 0.009 0.197
C4 C3 #6 C2 1 1 2 0 112.951 3.506 0.036 0.043 0.136
C2 C3 #6 H3 2 1 5 0 108.162 -2.130 0.005 -0.007 0.234
H3 C3 #6 C2 5 1 2 0 108.162 -2.130 0.003 -0.001 0.088
O3 C3 #6 C4 6 1 1 0 111.412 3.279 0.004 0.013 0.417
C4 C3 #6 O3 1 1 6 0 111.412 3.279 0.036 0.051 0.173
O3 C3 #6 H3 6 1 5 0 106.693 -1.884 0.004 -0.008 0.436
H3 C3 #6 O3 5 1 6 0 106.693 -1.884 0.003 0.000 0.013
C4 C3 #6 H3 1 1 5 0 109.173 -1.376 0.036 -0.028 0.227
H3 C3 #6 C4 5 1 1 0 109.173 -1.376 0.003 -0.001 0.070
C3 O3 #7 H30 1 6 21 0 106.734 0.231 0.004 0.001 0.256
H30 O3 #7 C3 21 6 1 0 106.734 0.231 0.011 0.001 0.143
C3 C4 #8 O4 1 1 6 0 109.261 1.128 0.036 0.017 0.173
O4 C4 #8 C3 6 1 1 0 109.261 1.128 0.023 0.027 0.417
C3 C4 #8 C5 1 1 1 0 112.787 3.179 0.036 0.059 0.206
C5 C4 #8 C3 1 1 1 0 112.787 3.179 0.036 0.060 0.206
C3 C4 #8 H4 1 1 5 0 110.786 0.237 0.036 0.005 0.227
H4 C4 #8 C3 5 1 1 0 110.786 0.237 0.003 0.000 0.070
O4 C4 #8 C5 6 1 1 0 107.523 -0.610 0.023 -0.014 0.417
C5 C4 #8 O4 1 1 6 0 107.523 -0.610 0.036 -0.010 0.173
O4 C4 #8 H4 6 1 5 0 106.727 -1.850 0.023 -0.046 0.436
H4 C4 #8 O4 5 1 6 0 106.727 -1.850 0.003 0.000 0.013
C5 C4 #8 H4 1 1 5 0 109.523 -1.026 0.036 -0.021 0.227
H4 C4 #8 C5 5 1 1 0 109.523 -1.026 0.003 -0.001 0.070
C4 O4 #9 H40 1 6 21 0 107.624 1.121 0.023 0.016 0.256
H40 O4 #9 C4 21 6 1 0 107.624 1.121 0.002 0.001 0.143
C4 C5 #10 O5 1 1 6 0 113.949 5.816 0.036 0.092 0.173
O5 C5 #10 C4 6 1 1 0 113.949 5.816 0.024 0.145 0.417
C4 C5 #10 C6 1 1 1 0 114.342 4.734 0.036 0.089 0.206
C6 C5 #10 C4 1 1 1 0 114.342 4.734 0.030 0.074 0.206
C4 C5 #10 H5 1 1 5 0 107.741 -2.808 0.036 -0.058 0.227
H5 C5 #10 C4 5 1 1 0 107.741 -2.808 0.005 -0.002 0.070
O5 C5 #10 C6 6 1 1 0 109.292 1.159 0.024 0.029 0.417
C6 C5 #10 O5 1 1 6 0 109.292 1.159 0.030 0.015 0.173
O5 C5 #10 H5 6 1 5 0 104.272 -4.305 0.024 -0.112 0.436
H5 C5 #10 O5 5 1 6 0 104.272 -4.305 0.005 -0.001 0.013
C6 C5 #10 H5 1 1 5 0 106.465 -4.084 0.030 -0.071 0.227
H5 C5 #10 C6 5 1 1 0 106.465 -4.084 0.005 -0.003 0.070
C1 O5 #11 C5 2 6 1 0 115.363 11.749 -0.006 -0.064 0.375
C5 O5 #11 C1 1 6 2 0 115.363 11.749 0.024 0.110 0.157
C5 C6 #12 O6 1 1 6 0 112.399 4.266 0.030 0.056 0.173
O6 C6 #12 C5 6 1 1 0 112.399 4.266 0.009 0.042 0.417
C5 C6 #12 H61 1 1 5 0 109.806 -0.743 0.030 -0.013 0.227
H61 C6 #12 C5 5 1 1 0 109.806 -0.743 0.002 0.000 0.070
C5 C6 #12 H62 1 1 5 0 110.289 -0.260 0.030 -0.005 0.227
H62 C6 #12 C5 5 1 1 0 110.289 -0.260 0.002 0.000 0.070
O6 C6 #12 H61 6 1 5 0 107.615 -0.962 0.009 -0.010 0.436
H61 C6 #12 O6 5 1 6 0 107.615 -0.962 0.002 0.000 0.013
O6 C6 #12 H62 6 1 5 0 107.674 -0.903 0.009 -0.009 0.436
H62 C6 #12 O6 5 1 6 0 107.674 -0.903 0.002 0.000 0.013
H61 C6 #12 H62 5 1 5 0 108.954 0.118 0.002 0.000 0.115
H62 C6 #12 H61 5 1 5 0 108.954 0.118 0.002 0.000 0.115
C6 O6 #13 H60 1 6 21 0 106.362 -0.141 0.009 -0.001 0.256
H60 O6 #13 C6 21 6 1 0 106.362 -0.141 0.005 0.000 0.143
TOTAL STRETCH-BEND STRAIN ENERGY = 0.8960
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 C2 O5 #11 45 2 2 6 -1.363 0.001 0.020
N1 C1 O5 C2 #5 45 2 6 2 1.246 0.001 0.020
C2 C1 O5 N1 #2 2 2 6 45 -1.484 0.001 0.020
C1 N1 O1 O2 #4 2 45 32 32 0.434 0.001 0.150
C1 N1 O2 O1 #3 2 45 32 32 -0.436 0.001 0.150
O1 N1 O2 C1 #1 32 45 32 2 0.465 0.001 0.150
C1 C2 C3 H2 #14 2 2 1 5 -0.757 0.000 0.013
C1 C2 H2 C3 #6 2 2 5 1 0.769 0.000 0.013
C3 C2 H2 C1 #1 1 2 5 2 -0.735 0.000 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 C2 #5 C3 #6 O3 2 2 1 6 0 -114.947 -0.599 0.425 0.168 -0.875
C1 C2 #5 C3 #6 C4 2 2 1 1 0 8.879 -1.081 -0.494 0.274 -0.630
C1 C2 #5 C3 #6 H3 2 2 1 5 0 129.828 -0.652 0.501 -0.410 -0.535
C1 O5 #11 C5 #10 C4 2 6 1 1 0 -36.681 0.066 0.000 0.000 0.200
C1 O5 #11 C5 #10 C6 2 6 1 1 0 92.615 0.114 0.000 0.000 0.200
C1 O5 #11 C5 #10 H5 2 6 1 5 0 -153.876 0.122 0.000 0.000 0.306
N1 C1 #1 C2 #5 C3 45 2 2 1 0 -178.893 0.004 0.000 12.000 0.000
N1 C1 #1 C2 #5 H2 45 2 2 5 0 0.215 0.000 0.000 12.000 0.000
N1 C1 #1 O5 #11 C5 45 2 6 1 0 -166.609 0.166 0.000 3.100 0.000
O1 N1 #2 C1 #1 C2 32 45 2 2 0 8.832 0.052 0.000 2.212 0.000
O1 N1 #2 C1 #1 O5 32 45 2 6 0 -172.624 0.036 0.000 2.200 0.000
O2 N1 #2 C1 #1 C2 32 45 2 2 0 -170.676 0.058 0.000 2.212 0.000
O2 N1 #2 C1 #1 O5 32 45 2 6 0 7.868 0.041 0.000 2.200 0.000
C2 C1 #1 O5 #11 C5 2 2 6 1 0 11.805 -2.724 -1.953 3.953 -1.055
C2 C3 #6 O3 #7 H30 2 1 6 21 0 61.790 0.432 0.102 0.460 -0.128
C2 C3 #6 C4 #8 O4 2 1 1 6 0 86.861 0.125 0.000 0.000 0.300
C2 C3 #6 C4 #8 C5 2 1 1 1 0 -32.659 0.107 -0.295 0.438 0.584
C2 C3 #6 C4 #8 H4 2 1 1 5 0 -155.832 -0.004 0.321 -0.411 0.144
C3 C2 #5 C1 #1 O5 1 2 2 6 0 2.841 0.029 0.000 12.000 0.000
C3 C4 #8 O4 #9 H40 1 1 6 21 0 63.575 0.219 0.000 0.270 0.237
C3 C4 #8 C5 #10 O5 1 1 1 6 0 47.545 0.429 -0.688 1.757 0.477
C3 C4 #8 C5 #10 C6 1 1 1 1 0 -79.161 0.795 0.103 0.681 0.332
C3 C4 #8 C5 #10 H5 1 1 1 5 0 162.717 0.009 0.639 -0.630 0.264
O3 C3 #6 C2 #5 H2 6 1 2 5 0 65.906 0.123 0.000 0.136 0.396
O3 C3 #6 C4 #8 O4 6 1 1 6 0 -151.093 0.805 0.408 1.397 0.961
O3 C3 #6 C4 #8 C5 6 1 1 1 0 89.387 1.640 -0.688 1.757 0.477
O3 C3 #6 C4 #8 H4 6 1 1 5 0 -33.787 -0.155 -0.654 1.072 0.279
C4 C3 #6 C2 #5 H2 1 1 2 5 0 -170.268 0.023 0.075 0.000 0.358
C4 C3 #6 O3 #7 H30 1 1 6 21 0 -62.956 0.216 0.000 0.270 0.237
C4 C5 #10 C6 #12 O6 1 1 1 6 0 56.082 0.679 -0.688 1.757 0.477
C4 C5 #10 C6 #12 H61 1 1 1 5 0 175.839 0.001 0.639 -0.630 0.264
C4 C5 #10 C6 #12 H62 1 1 1 5 0 -64.082 -0.047 0.639 -0.630 0.264
O4 C4 #8 C3 #6 H3 6 1 1 5 0 -33.512 -0.159 -0.654 1.072 0.279
O4 C4 #8 C5 #10 O5 6 1 1 6 0 -72.975 1.648 0.408 1.397 0.961
O4 C4 #8 C5 #10 C6 6 1 1 1 0 160.318 0.295 -0.688 1.757 0.477
O4 C4 #8 C5 #10 H5 6 1 1 5 0 42.196 -0.029 -0.654 1.072 0.279
C5 C4 #8 C3 #6 H3 1 1 1 5 0 -153.032 0.016 0.639 -0.630 0.264
C5 C4 #8 O4 #9 H40 1 1 6 21 0 -173.703 0.010 0.000 0.270 0.237
C5 C6 #12 O6 #13 H60 1 1 6 21 0 166.052 0.046 0.000 0.270 0.237
O5 C1 #1 C2 #5 H2 6 2 2 5 0 -178.051 0.014 0.000 12.000 0.000
O5 C5 #10 C4 #8 H4 6 1 1 5 0 171.418 0.034 -0.654 1.072 0.279
O5 C5 #10 C6 #12 O6 6 1 1 6 0 -72.997 1.648 0.408 1.397 0.961
O5 C5 #10 C6 #12 H61 6 1 1 5 0 46.760 0.050 -0.654 1.072 0.279
O5 C5 #10 C6 #12 H62 6 1 1 5 0 166.839 0.079 -0.654 1.072 0.279
C6 C5 #10 C4 #8 H4 1 1 1 5 0 44.711 0.275 0.639 -0.630 0.264
O6 C6 #12 C5 #10 H5 6 1 1 5 0 174.928 0.012 -0.654 1.072 0.279
H2 C2 #5 C3 #6 H3 5 2 1 5 0 -49.319 -0.547 -0.523 -0.228 0.208
H3 C3 #6 O3 #7 H30 5 1 6 21 0 177.973 0.001 0.596 -0.276 0.346
H3 C3 #6 C4 #8 H4 5 1 1 5 0 83.795 -1.106 0.284 -1.386 0.314
H4 C4 #8 O4 #9 H40 5 1 6 21 0 -56.262 0.276 0.596 -0.276 0.346
H4 C4 #8 C5 #10 H5 5 1 1 5 0 -73.411 -1.053 0.284 -1.386 0.314
H5 C5 #10 C6 #12 H61 5 1 1 5 0 -65.315 -0.937 0.284 -1.386 0.314
H5 C5 #10 C6 #12 H62 5 1 1 5 0 54.764 -0.695 0.284 -1.386 0.314
H61 C6 #12 O6 #13 H60 5 1 6 21 0 45.030 0.421 0.596 -0.276 0.346
H62 C6 #12 O6 #13 H60 5 1 6 21 0 -72.282 0.173 0.596 -0.276 0.346
TOTAL TORSION STRAIN ENERGY = 1.4999
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.777 19.348 43.967 -24.619 44.660 2.769
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O1 #3 2.739 2.549 3.927 -1.377 13.381 3.955 0.064
C2 #5 O2 #4 3.535 -0.007 0.260 -0.267 10.411 3.955 0.064
C3 #6 N1 #2 3.815 -0.064 0.121 -0.185 22.518 3.984 0.070
C3 #6 O1 #3 4.223 -0.051 0.017 -0.068 -16.899 3.795 0.069
O3 #7 C1 #1 3.358 0.087 0.440 -0.352 -13.971 3.936 0.063
C4 #8 C1 #1 2.787 3.005 4.548 -1.543 6.910 4.075 0.067
C4 #8 N1 #2 4.244 -0.061 0.031 -0.092 18.094 3.984 0.070
O4 #9 C1 #1 3.352 0.092 0.448 -0.356 -18.659 3.936 0.063
O4 #9 C2 #5 3.205 0.269 0.744 -0.476 14.993 3.936 0.063
O4 #9 O3 #7 3.632 -0.075 0.059 -0.133 31.276 3.558 0.076
C5 #10 N1 #2 3.649 -0.038 0.210 -0.248 15.753 3.984 0.070
C5 #10 O2 #4 3.953 -0.065 0.041 -0.106 -12.080 3.795 0.069
C5 #10 C2 #5 2.833 2.530 3.920 -1.390 -6.970 4.075 0.067
C5 #10 O3 #7 3.289 0.037 0.367 -0.331 -14.201 3.771 0.068
O5 #11 O1 #3 3.465 -0.073 0.119 -0.192 13.143 3.590 0.076
O5 #11 O2 #4 2.544 2.349 3.756 -1.408 17.807 3.590 0.076
O5 #11 C3 #6 2.944 0.598 1.274 -0.676 -12.407 3.771 0.068
O5 #11 O3 #7 3.848 -0.064 0.028 -0.091 20.665 3.558 0.076
O5 #11 O4 #9 3.022 0.122 0.563 -0.441 19.662 3.558 0.076
C6 #12 C1 #1 3.198 0.542 1.182 -0.641 6.035 4.075 0.067
C6 #12 N1 #2 4.292 -0.059 0.027 -0.086 17.893 3.984 0.070
C6 #12 C2 #5 3.580 0.021 0.331 -0.309 -7.382 4.075 0.067
C6 #12 C3 #6 3.309 0.146 0.566 -0.420 8.683 3.938 0.068
C6 #12 O3 #7 3.390 -0.016 0.256 -0.272 -18.381 3.771 0.068
C6 #12 O4 #9 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068
O6 #13 C1 #1 3.186 0.302 0.797 -0.495 -19.618 3.936 0.063
O6 #13 N1 #2 4.199 -0.054 0.021 -0.075 -44.408 3.827 0.069
O6 #13 C2 #5 3.213 0.257 0.726 -0.469 19.946 3.936 0.063
O6 #13 C3 #6 3.042 0.347 0.895 -0.548 -30.538 3.771 0.068
O6 #13 O3 #7 2.629 1.438 2.519 -1.081 57.314 3.558 0.076
O6 #13 C4 #8 3.007 0.427 1.017 -0.590 -15.512 3.771 0.068
O6 #13 O5 #11 3.015 0.131 0.579 -0.448 19.710 3.558 0.076
H2 #14 N1 #2 2.692 0.567 0.977 -0.410 11.385 3.667 0.028
H2 #14 O1 #3 2.473 0.701 1.209 -0.508 -10.265 3.368 0.034
H2 #14 O3 #7 2.759 0.103 0.340 -0.238 -9.045 3.325 0.035
H2 #14 C4 #8 3.515 -0.028 0.038 -0.065 2.934 3.599 0.028
H2 #14 O5 #11 3.404 -0.034 0.026 -0.061 -3.858 3.325 0.035
H3 #15 C1 #1 3.199 0.048 0.197 -0.149 0.000 3.793 0.025
H3 #15 O4 #9 2.496 0.542 0.993 -0.452 0.000 3.325 0.035
H3 #15 C5 #10 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028
H3 #15 H2 #14 2.477 0.056 0.196 -0.140 0.000 2.970 0.022
H30 #16 C1 #1 3.203 -0.026 0.067 -0.093 11.478 3.403 0.031
H30 #16 C2 #5 2.516 0.586 1.028 -0.442 -11.188 3.403 0.031
H30 #16 C4 #8 2.620 0.197 0.479 -0.282 10.447 3.276 0.033
H30 #16 C5 #10 2.987 -0.016 0.105 -0.121 12.244 3.276 0.033
H30 #16 C6 #12 2.703 0.108 0.339 -0.230 13.508 3.276 0.033
H30 #16 O6 #13 1.708 0.757 1.164 -0.407 -51.379 2.469 0.019
H30 #16 H3 #15 2.836 -0.021 0.017 -0.038 0.000 2.792 0.021
H4 #17 C1 #1 3.797 -0.025 0.024 -0.049 0.000 3.793 0.025
H4 #17 C2 #5 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025
H4 #17 O3 #7 2.561 0.381 0.765 -0.383 0.000 3.325 0.035
H4 #17 O5 #11 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035
H4 #17 C6 #12 2.730 0.376 0.713 -0.337 0.000 3.599 0.028
H4 #17 O6 #13 3.142 -0.030 0.072 -0.102 0.000 3.325 0.035
H4 #17 H3 #15 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022
H4 #17 H30 #16 2.725 -0.021 0.029 -0.049 0.000 2.792 0.021
H40 #18 C2 #5 3.611 -0.028 0.015 -0.042 -10.455 3.403 0.031
H40 #18 C3 #6 2.612 0.209 0.496 -0.288 15.653 3.276 0.033
H40 #18 C5 #10 3.255 -0.033 0.036 -0.069 8.441 3.276 0.033
H40 #18 H3 #15 2.291 0.078 0.231 -0.153 0.000 2.792 0.021
H40 #18 H4 #17 2.256 0.105 0.274 -0.169 0.000 2.792 0.021
H5 #19 C1 #1 3.209 0.044 0.190 -0.146 0.000 3.793 0.025
H5 #19 C2 #5 3.801 -0.025 0.024 -0.048 0.000 3.793 0.025
H5 #19 C3 #6 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028
H5 #19 O4 #9 2.490 0.560 1.019 -0.459 0.000 3.325 0.035
H5 #19 O6 #13 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035
H5 #19 H4 #17 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H61 #20 C1 #1 3.505 -0.016 0.066 -0.082 0.000 3.793 0.025
H61 #20 C4 #8 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028
H61 #20 O5 #11 2.585 0.331 0.692 -0.361 0.000 3.325 0.035
H61 #20 H5 #19 2.489 0.050 0.186 -0.136 0.000 2.970 0.022
H62 #21 C3 #6 3.812 -0.025 0.013 -0.039 0.000 3.599 0.028
H62 #21 C4 #8 2.880 0.166 0.404 -0.238 0.000 3.599 0.028
H62 #21 O5 #11 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035
H62 #21 H4 #17 2.594 0.011 0.115 -0.104 0.000 2.970 0.022
H62 #21 H5 #19 2.426 0.088 0.248 -0.161 0.000 2.970 0.022
H60 #22 C5 #10 3.276 -0.033 0.033 -0.066 8.387 3.276 0.033
H60 #22 H30 #16 2.449 -0.017 0.049 -0.066 21.263 2.614 0.022
H60 #22 H61 #20 2.173 0.195 0.410 -0.214 0.000 2.792 0.021
H60 #22 H62 #21 2.348 0.044 0.175 -0.130 0.000 2.792 0.021
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
OXALYLHYDROXAMIC ACID 981051411
New Structure Name/Conformational Index: DUXTIZ
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 C=ON N1 #2 NC=O O1 #3 -O- O2 #4 O=CN
H1 #5 HNCO H2 #6 HO C1B #7 C=ON N1B #8 NC=O
O2B #9 O=CN O1B #10 -O- H1B #11 HNCO H2B #12 HO
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 3 N1 #2 10 O1 #3 6 O2 #4 7
H1 #5 28 H2 #6 21 C1B #7 3 N1B #8 10
O2B #9 7 O1B #10 6 H1B #11 28 H2B #12 21
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000
H1 #5 0.000 H2 #6 0.000 C1B #7 0.000 N1B #8 0.000
O2B #9 0.000 O1B #10 0.000 H1B #11 0.000 H2B #12 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.630 N1 #2 -0.395 O1 #3 -0.435 O2 #4 -0.570
H1 #5 0.370 H2 #6 0.400 C1B #7 0.630 N1B #8 -0.395
O2B #9 -0.570 O1B #10 -0.435 H1B #11 0.370 H2B #12 0.400
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 97.25526
Bond Stretching 0.66880
Angle Bending 5.16461
Out-of-Plane Bending -0.38309
Stretch-Bend 0.20498
Bond Torsion
Rotatable Bonds 0.66409
Ring Bonds 0.00000
Total Torsion 0.66409
Nonbonded
vdW Repulsion 13.74058
vdW Attraction -6.86812
Net vdW 6.87246
Electrostatic 84.06341
RMS gradient = 6.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 N1 #2 3 10 0 1.369 1.369 0.000 0.000 5.829
C1 #1 O2 #4 3 7 0 1.224 1.222 0.002 0.005 12.950
C1 #1 C1B #7 3 3 1 1.533 1.489 0.044 0.564 4.418
N1 #2 O1 #3 10 6 0 1.410 1.410 0.000 0.000 5.982
N1 #2 H1 #5 10 28 0 1.018 1.015 0.003 0.003 6.663
O1 #3 H2 #6 6 21 0 0.981 0.972 0.009 0.044 7.794
C1B #7 N1B #8 3 10 0 1.369 1.369 0.000 0.000 5.829
C1B #7 O2B #9 3 7 0 1.224 1.222 0.002 0.005 12.950
N1B #8 O1B #10 10 6 0 1.410 1.410 0.000 0.000 5.982
N1B #8 H1B #11 10 28 0 1.018 1.015 0.003 0.003 6.663
O1B #10 H2B #12 6 21 0 0.981 0.972 0.009 0.045 7.794
TOTAL BOND STRAIN ENERGY = 0.6688
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 C1 #1 O2 10 3 7 0 125.191 127.152 -1.961 0.077 0.907
N1 C1 #1 C1B 10 3 3 1 113.727 110.421 3.306 0.264 1.129
O2 C1 #1 C1B 7 3 3 1 121.078 117.024 4.054 0.322 0.919
C1 N1 #2 O1 3 10 6 0 117.757 110.133 7.624 1.158 0.960
C1 N1 #2 H1 3 10 28 0 122.390 120.277 2.113 0.055 0.575
O1 N1 #2 H1 6 10 28 0 118.353 113.214 5.139 0.463 0.829
N1 O1 #3 H2 10 6 21 0 103.191 99.688 3.503 0.242 0.923
C1 C1B #7 N1B 3 3 10 1 113.727 110.421 3.306 0.264 1.129
C1 C1B #7 O2B 3 3 7 1 121.077 117.024 4.053 0.322 0.919
N1B C1B #7 O2B 10 3 7 0 125.192 127.152 -1.960 0.077 0.907
C1B N1B #8 O1B 3 10 6 0 117.756 110.133 7.623 1.158 0.960
C1B N1B #8 H1B 3 10 28 0 122.392 120.277 2.115 0.056 0.575
O1B N1B #8 H1B 6 10 28 0 118.357 113.214 5.143 0.463 0.829
N1B O1B #10 H2B 10 6 21 0 103.194 99.688 3.506 0.243 0.923
TOTAL ANGLE STRAIN ENERGY = 5.1646
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 C1 #1 O2 10 3 7 0 125.191 -1.961 0.000 0.000 0.353
O2 C1 #1 N1 7 3 10 0 125.191 -1.961 0.002 -0.009 0.771
N1 C1 #1 C1B 10 3 3 1 113.727 3.306 0.000 0.001 0.300
C1B C1 #1 N1 3 3 10 1 113.727 3.306 0.044 0.110 0.300
O2 C1 #1 C1B 7 3 3 1 121.078 4.054 0.002 0.021 0.866
C1B C1 #1 O2 3 3 7 1 121.078 4.054 0.044 -0.042 -0.093
C1 N1 #2 O1 3 10 6 0 117.757 7.624 0.000 0.002 0.497
O1 N1 #2 C1 6 10 3 0 117.757 7.624 0.000 0.002 0.513
C1 N1 #2 H1 3 10 28 0 122.390 2.113 0.000 0.000 0.137
H1 N1 #2 C1 28 10 3 0 122.390 2.113 0.003 0.001 0.066
O1 N1 #2 H1 6 10 28 0 118.353 5.139 0.000 0.001 0.300
H1 N1 #2 O1 28 10 6 0 118.353 5.139 0.003 0.003 0.100
N1 O1 #3 H2 10 6 21 0 103.191 3.503 0.000 0.001 0.419
H2 O1 #3 N1 21 6 10 0 103.191 3.503 0.009 0.012 0.158
C1 C1B #7 N1B 3 3 10 1 113.727 3.306 0.044 0.110 0.300
N1B C1B #7 C1 10 3 3 1 113.727 3.306 0.000 0.001 0.300
C1 C1B #7 O2B 3 3 7 1 121.077 4.053 0.044 -0.042 -0.093
O2B C1B #7 C1 7 3 3 1 121.077 4.053 0.002 0.020 0.866
N1B C1B #7 O2B 10 3 7 0 125.192 -1.960 0.000 -0.001 0.353
O2B C1B #7 N1B 7 3 10 0 125.192 -1.960 0.002 -0.009 0.771
C1B N1B #8 O1B 3 10 6 0 117.756 7.623 0.000 0.003 0.497
O1B N1B #8 C1B 6 10 3 0 117.756 7.623 0.000 0.001 0.513
C1B N1B #8 H1B 3 10 28 0 122.392 2.115 0.000 0.000 0.137
H1B N1B #8 C1B 28 10 3 0 122.392 2.115 0.003 0.001 0.066
O1B N1B #8 H1B 6 10 28 0 118.357 5.143 0.000 0.001 0.300
H1B N1B #8 O1B 28 10 6 0 118.357 5.143 0.003 0.003 0.100
N1B O1B #10 H2B 10 6 21 0 103.194 3.506 0.000 0.001 0.419
H2B O1B #10 N1B 21 6 10 0 103.194 3.506 0.009 0.013 0.158
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2050
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 C1 O2 C1B #7 10 3 7 3 0.670 0.001 0.130
N1 C1 C1B O2 #4 10 3 3 7 -0.598 0.001 0.130
O2 C1 C1B N1 #2 7 3 3 10 0.639 0.001 0.130
C1 N1 O1 H1 #5 3 10 6 28 -11.965 -0.063 -0.020
C1 N1 H1 O1 #3 3 10 28 6 12.548 -0.069 -0.020
O1 N1 H1 C1 #1 6 10 28 3 -12.032 -0.063 -0.020
C1 C1B N1B O2B #9 3 3 10 7 -0.607 0.001 0.130
C1 C1B O2B N1B #8 3 3 7 10 0.648 0.001 0.130
N1B C1B O2B C1 #1 10 3 7 3 -0.679 0.001 0.130
C1B N1B O1B H1B #11 3 10 6 28 11.951 -0.063 -0.020
C1B N1B H1B O1B #10 3 10 28 6 -12.534 -0.069 -0.020
O1B N1B H1B C1B #7 6 10 28 3 12.019 -0.063 -0.020
TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3831
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 N1 #2 O1 #3 H2 3 10 6 21 0 -1.525 -0.632 0.529 0.000 -1.163
C1 C1B #7 N1B #8 O1B 3 3 10 6 2 173.949 0.067 0.000 6.000 0.000
C1 C1B #7 N1B #8 H1B 3 3 10 28 2 8.144 0.120 0.000 6.000 0.000
N1 C1 #1 C1B #7 N1B 10 3 3 10 1 -179.995 0.000 0.000 0.600 0.000
N1 C1 #1 C1B #7 O2B 10 3 3 7 1 -0.703 0.000 0.000 0.600 0.000
O1 N1 #2 C1 #1 O2 6 10 3 7 0 5.325 0.736 1.107 8.631 -0.452
O1 N1 #2 C1 #1 C1B 6 10 3 3 2 -173.943 0.067 0.000 6.000 0.000
O2 C1 #1 N1 #2 H1 7 3 10 28 0 171.114 0.103 1.435 4.975 -0.454
O2 C1 #1 C1B #7 N1B 7 3 3 10 1 0.703 0.000 0.000 0.600 0.000
O2 C1 #1 C1B #7 O2B 7 3 3 7 1 179.995 0.000 -0.260 1.084 0.193
H1 N1 #2 C1 #1 C1B 28 10 3 3 2 -8.155 0.121 0.000 6.000 0.000
H1 N1 #2 O1 #3 H2 28 10 6 21 0 -167.900 -0.062 1.200 0.500 -1.000
C1B N1B #8 O1B #10 H2B 3 10 6 21 0 1.509 -0.632 0.529 0.000 -1.163
O2B C1B #7 N1B #8 O1B 7 3 10 6 0 -5.309 0.735 1.107 8.631 -0.452
O2B C1B #7 N1B #8 H1B 7 3 10 28 0 -171.114 0.103 1.435 4.975 -0.454
H1B N1B #8 O1B #10 H2B 28 10 6 21 0 167.899 -0.062 1.200 0.500 -1.000
TOTAL TORSION STRAIN ENERGY = 0.6641
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
91.600 6.872 13.741 -6.868 84.063 0.664
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
O2 #4 O1 #3 2.745 0.704 1.477 -0.773 22.122 3.526 0.076
H2 #6 C1 #1 2.286 1.288 1.986 -0.698 26.863 3.299 0.033
H2 #6 O2 #4 2.184 -0.002 0.077 -0.079 -33.895 2.443 0.019
C1B #7 O1 #3 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067
C1B #7 H1 #5 2.594 0.259 0.571 -0.312 21.960 3.299 0.033
N1B #8 N1 #2 3.637 -0.055 0.168 -0.224 10.513 3.890 0.072
N1B #8 O2 #4 2.724 1.461 2.505 -1.045 20.191 3.717 0.070
O2B #9 N1 #2 2.724 1.461 2.506 -1.045 20.191 3.717 0.070
O2B #9 O2 #4 3.496 -0.076 0.075 -0.152 22.820 3.493 0.076
O2B #9 H1 #5 2.401 -0.019 0.024 -0.043 -28.577 2.443 0.019
O1B #10 C1 #1 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067
O1B #10 O2B #9 2.745 0.704 1.477 -0.773 22.122 3.526 0.076
H1B #11 C1 #1 2.594 0.259 0.571 -0.312 21.959 3.299 0.033
H1B #11 O2 #4 2.401 -0.019 0.024 -0.043 -28.576 2.443 0.019
H2B #12 C1B #7 2.286 1.288 1.986 -0.698 26.863 3.299 0.033
H2B #12 O2B #9 2.184 -0.002 0.077 -0.079 -33.896 2.443 0.019
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO 981051411
New Structure Name/Conformational Index: DUXWUO
RING 1 HAS 1 SUBRINGS
PI PAIR ON O OR S 1
PI PAIR ON SP2-N 3
SUBRING 1 has 6 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S C2 #2 CR N3 #3 NC=O N4 #4 N=C
C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON
C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S
C17 #17 CR H2 #18 HC H7 #19 HC H8 #20 HC
H9 #21 HC H10 #22 HC H11 #23 HC H131 #24 HC
H132 #25 HC H133 #26 HC H171 #27 HC H172 #28 HC
H173 #29 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 15 C2 #2 1 N3 #3 10 N4 #4 9
C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3
C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7
C17 #17 1 H2 #18 5 H7 #19 5 H8 #20 5
H9 #21 5 H10 #22 5 H11 #23 5 H131 #24 5
H132 #25 5 H133 #26 5 H171 #27 5 H172 #28 5
H173 #29 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000
C17 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000
H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H131 #24 0.000
H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000
H173 #29 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 -0.371 C2 #2 0.674 N3 #3 -0.298 N4 #4 -0.512
C5 #5 0.687 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569
C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500
C17 #17 0.194 H2 #18 0.000 H7 #19 0.150 H8 #20 0.150
H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H131 #24 0.000
H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000
H173 #29 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 54.56842
Bond Stretching 2.82306
Angle Bending 7.86686
Out-of-Plane Bending 0.01418
Stretch-Bend -0.44339
Bond Torsion
Rotatable Bonds 2.74848
Ring Bonds 1.33737
Total Torsion 4.08584
Nonbonded
vdW Repulsion 50.34735
vdW Attraction -29.37142
Net vdW 20.97594
Electrostatic 19.24594
RMS gradient = 2.47E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 15 1 0 1.822 1.805 0.017 0.055 2.893
S1 #1 C5 #5 15 3 0 1.737 1.748 -0.011 0.029 3.536
C2 #2 N3 #3 1 10 0 1.461 1.436 0.025 0.201 4.664
C2 #2 C6 #6 1 37 0 1.518 1.486 0.032 0.351 4.957
C2 #2 H2 #18 1 5 0 1.096 1.093 0.003 0.003 4.766
N3 #3 N4 #4 10 9 0 1.383 1.347 0.036 0.396 4.480
N3 #3 C12 #12 10 3 0 1.385 1.369 0.016 0.103 5.829
N4 #4 C5 #5 9 3 0 1.296 1.290 0.006 0.025 10.077
C5 #5 S15 #15 3 17 0 1.791 1.808 -0.017 0.064 2.888
C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.366 5.573
C6 #6 C11 #11 37 37 0 1.407 1.374 0.033 0.404 5.573
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.192 5.573
C7 #7 H7 #19 37 5 0 1.088 1.084 0.004 0.007 5.306
C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.136 5.573
C8 #8 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.134 5.573
C9 #9 H9 #21 37 5 0 1.087 1.084 0.003 0.003 5.306
C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.189 5.573
C10 #10 H10 #22 37 5 0 1.087 1.084 0.003 0.003 5.306
C11 #11 H11 #23 37 5 0 1.088 1.084 0.004 0.006 5.306
C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190
C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950
C13 #13 H131 #24 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H132 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C13 #13 H133 #26 1 5 0 1.094 1.093 0.001 0.000 4.766
S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770
S15 #15 C17 #17 17 1 0 1.806 1.813 -0.007 0.011 2.841
C17 #17 H171 #27 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H172 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H173 #29 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.8231
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 15 3 0 88.922 97.326 -8.404 2.172 1.325
S1 C2 #2 N3 15 1 10 0 104.766 110.502 -5.736 0.871 1.161
S1 C2 #2 C6 15 1 37 0 111.043 110.959 0.084 0.000 1.051
S1 C2 #2 H2 15 1 5 0 108.958 109.609 -0.651 0.005 0.576
N3 C2 #2 C6 10 1 37 0 113.408 110.423 2.985 0.212 1.107
N3 C2 #2 H2 10 1 5 0 107.826 107.646 0.180 0.001 0.740
C6 C2 #2 H2 37 1 5 0 110.585 109.491 1.094 0.016 0.627
C2 N3 #3 N4 1 10 9 0 117.041 117.005 0.036 0.000 1.132
C2 N3 #3 C12 1 10 3 0 121.029 119.600 1.429 0.036 0.821
N4 N3 #3 C12 9 10 3 0 121.540 116.443 5.097 0.645 1.174
N3 N4 #4 C5 10 9 3 0 109.984 109.548 0.436 0.006 1.365
S1 C5 #5 N4 15 3 9 0 118.544 119.679 -1.135 0.030 1.036
S1 C5 #5 S15 15 3 17 0 116.568 110.607 5.961 0.889 1.191
N4 C5 #5 S15 9 3 17 0 124.824 117.902 6.922 1.035 1.035
C2 C6 #6 C7 1 37 37 0 119.616 120.419 -0.803 0.011 0.803
C2 C6 #6 C11 1 37 37 0 122.028 120.419 1.609 0.045 0.803
C7 C6 #6 C11 37 37 37 0 118.349 119.977 -1.628 0.039 0.669
C6 C7 #7 C8 37 37 37 0 120.766 119.977 0.789 0.009 0.669
C6 C7 #7 H7 37 37 5 0 120.503 120.571 -0.068 0.000 0.563
C8 C7 #7 H7 37 37 5 0 118.730 120.571 -1.841 0.042 0.563
C7 C8 #8 C9 37 37 37 0 120.105 119.977 0.128 0.000 0.669
C7 C8 #8 H8 37 37 5 0 119.958 120.571 -0.613 0.005 0.563
C9 C8 #8 H8 37 37 5 0 119.938 120.571 -0.633 0.005 0.563
C8 C9 #9 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.027 120.571 -0.544 0.004 0.563
C10 C9 #9 H9 37 37 5 0 120.037 120.571 -0.534 0.004 0.563
C9 C10 #10 C11 37 37 37 0 120.093 119.977 0.116 0.000 0.669
C9 C10 #10 H10 37 37 5 0 119.940 120.571 -0.631 0.005 0.563
C11 C10 #10 H10 37 37 5 0 119.966 120.571 -0.605 0.005 0.563
C6 C11 #11 C10 37 37 37 0 120.750 119.977 0.773 0.009 0.669
C6 C11 #11 H11 37 37 5 0 120.651 120.571 0.080 0.000 0.563
C10 C11 #11 H11 37 37 5 0 118.599 120.571 -1.972 0.049 0.563
N3 C12 #12 C13 10 3 1 0 115.550 112.735 2.815 0.168 0.984
N3 C12 #12 O14 10 3 7 0 123.147 127.152 -4.005 0.328 0.907
C13 C12 #12 O14 1 3 7 0 121.293 124.410 -3.117 0.204 0.938
C12 C13 #13 H131 3 1 5 0 109.955 108.385 1.570 0.035 0.650
C12 C13 #13 H132 3 1 5 0 110.340 108.385 1.955 0.054 0.650
C12 C13 #13 H133 3 1 5 0 109.362 108.385 0.977 0.014 0.650
H131 C13 #13 H132 5 1 5 0 110.265 108.836 1.429 0.023 0.516
H131 C13 #13 H133 5 1 5 0 108.722 108.836 -0.114 0.000 0.516
H132 C13 #13 H133 5 1 5 0 108.155 108.836 -0.681 0.005 0.516
C5 S15 #15 O16 3 17 7 0 106.285 103.431 2.854 0.265 1.513
C5 S15 #15 C17 3 17 1 0 96.729 92.852 3.877 0.458 1.430
O16 S15 #15 C17 7 17 1 0 107.510 107.104 0.406 0.005 1.408
S15 C17 #17 H171 17 1 5 0 108.354 107.944 0.410 0.002 0.634
S15 C17 #17 H172 17 1 5 0 109.910 107.944 1.966 0.053 0.634
S15 C17 #17 H173 17 1 5 0 110.296 107.944 2.352 0.076 0.634
H171 C17 #17 H172 5 1 5 0 108.819 108.836 -0.017 0.000 0.516
H171 C17 #17 H173 5 1 5 0 108.971 108.836 0.135 0.000 0.516
H172 C17 #17 H173 5 1 5 0 110.442 108.836 1.606 0.029 0.516
TOTAL ANGLE STRAIN ENERGY = 7.8669
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 15 3 0 88.922 -8.404 0.017 -0.105 0.300
C5 S1 #1 C2 3 15 1 0 88.922 -8.404 -0.011 0.067 0.300
S1 C2 #2 N3 15 1 10 0 104.766 -5.736 0.017 -0.119 0.500
N3 C2 #2 S1 10 1 15 0 104.766 -5.736 0.025 -0.109 0.300
S1 C2 #2 C6 15 1 37 0 111.043 0.084 0.017 0.002 0.500
C6 C2 #2 S1 37 1 15 0 111.043 0.084 0.032 0.002 0.300
S1 C2 #2 H2 15 1 5 0 108.958 -0.651 0.017 -0.007 0.255
H2 C2 #2 S1 5 1 15 0 108.958 -0.651 0.003 0.000 0.018
N3 C2 #2 C6 10 1 37 0 113.408 2.985 0.025 0.056 0.300
C6 C2 #2 N3 37 1 10 0 113.408 2.985 0.032 0.073 0.300
N3 C2 #2 H2 10 1 5 0 107.826 0.180 0.025 0.003 0.261
H2 C2 #2 N3 5 1 10 0 107.826 0.180 0.003 0.000 0.043
C6 C2 #2 H2 37 1 5 0 110.585 1.094 0.032 0.026 0.287
H2 C2 #2 C6 5 1 37 0 110.585 1.094 0.003 0.001 0.074
C2 N3 #3 N4 1 10 9 0 117.041 0.036 0.025 0.001 0.300
N4 N3 #3 C2 9 10 1 0 117.041 0.036 0.036 0.001 0.300
C2 N3 #3 C12 1 10 3 0 121.029 1.429 0.025 -0.002 -0.021
C12 N3 #3 C2 3 10 1 0 121.029 1.429 0.016 0.019 0.340
N4 N3 #3 C12 9 10 3 0 121.540 5.097 0.036 0.140 0.300
C12 N3 #3 N4 3 10 9 0 121.540 5.097 0.016 0.061 0.300
N3 N4 #4 C5 10 9 3 0 109.984 0.436 0.036 0.012 0.300
C5 N4 #4 N3 3 9 10 0 109.984 0.436 0.006 0.002 0.300
S1 C5 #5 N4 15 3 9 0 118.544 -1.135 -0.011 0.015 0.500
N4 C5 #5 S1 9 3 15 0 118.544 -1.135 0.006 -0.005 0.300
S1 C5 #5 S15 15 3 17 0 116.568 5.961 -0.011 -0.080 0.500
S15 C5 #5 S1 17 3 15 0 116.568 5.961 -0.017 -0.129 0.500
N4 C5 #5 S15 9 3 17 0 124.824 6.922 0.006 0.031 0.300
S15 C5 #5 N4 17 3 9 0 124.824 6.922 -0.017 -0.149 0.500
C2 C6 #6 C7 1 37 37 0 119.616 -0.803 0.032 -0.032 0.485
C7 C6 #6 C2 37 37 1 0 119.616 -0.803 0.031 -0.020 0.311
C2 C6 #6 C11 1 37 37 0 122.028 1.609 0.032 0.064 0.485
C11 C6 #6 C2 37 37 1 0 122.028 1.609 0.033 0.041 0.311
C7 C6 #6 C11 37 37 37 0 118.349 -1.628 0.031 0.052 -0.411
C11 C6 #6 C7 37 37 37 0 118.349 -1.628 0.033 0.055 -0.411
C6 C7 #7 C8 37 37 37 0 120.766 0.789 0.031 -0.025 -0.411
C8 C7 #7 C6 37 37 37 0 120.766 0.789 0.022 -0.018 -0.411
C6 C7 #7 H7 37 37 5 0 120.503 -0.068 0.031 -0.001 0.250
H7 C7 #7 C6 5 37 37 0 120.503 -0.068 0.004 0.000 0.279
C8 C7 #7 H7 37 37 5 0 118.730 -1.841 0.022 -0.026 0.250
H7 C7 #7 C8 5 37 37 0 118.730 -1.841 0.004 -0.006 0.279
C7 C8 #8 C9 37 37 37 0 120.105 0.128 0.022 -0.003 -0.411
C9 C8 #8 C7 37 37 37 0 120.105 0.128 0.019 -0.002 -0.411
C7 C8 #8 H8 37 37 5 0 119.958 -0.613 0.022 -0.009 0.250
H8 C8 #8 C7 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.938 -0.633 0.019 -0.007 0.250
H8 C8 #8 C9 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279
C8 C9 #9 C10 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C10 C9 #9 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411
C8 C9 #9 H9 37 37 5 0 120.027 -0.544 0.019 -0.006 0.250
H9 C9 #9 C8 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279
C10 C9 #9 H9 37 37 5 0 120.037 -0.534 0.019 -0.006 0.250
H9 C9 #9 C10 5 37 37 0 120.037 -0.534 0.003 -0.001 0.279
C9 C10 #10 C11 37 37 37 0 120.093 0.116 0.019 -0.002 -0.411
C11 C10 #10 C9 37 37 37 0 120.093 0.116 0.022 -0.003 -0.411
C9 C10 #10 H10 37 37 5 0 119.940 -0.631 0.019 -0.007 0.250
H10 C10 #10 C9 5 37 37 0 119.940 -0.631 0.003 -0.001 0.279
C11 C10 #10 H10 37 37 5 0 119.966 -0.605 0.022 -0.008 0.250
H10 C10 #10 C11 5 37 37 0 119.966 -0.605 0.003 -0.001 0.279
C6 C11 #11 C10 37 37 37 0 120.750 0.773 0.033 -0.026 -0.411
C10 C11 #11 C6 37 37 37 0 120.750 0.773 0.022 -0.018 -0.411
C6 C11 #11 H11 37 37 5 0 120.651 0.080 0.033 0.002 0.250
H11 C11 #11 C6 5 37 37 0 120.651 0.080 0.004 0.000 0.279
C10 C11 #11 H11 37 37 5 0 118.599 -1.972 0.022 -0.027 0.250
H11 C11 #11 C10 5 37 37 0 118.599 -1.972 0.004 -0.005 0.279
N3 C12 #12 C13 10 3 1 0 115.550 2.815 0.016 0.082 0.732
C13 C12 #12 N3 1 3 10 0 115.550 2.815 0.016 0.025 0.223
N3 C12 #12 O14 10 3 7 0 123.147 -4.005 0.016 -0.057 0.353
O14 C12 #12 N3 7 3 10 0 123.147 -4.005 0.008 -0.065 0.771
C13 C12 #12 O14 1 3 7 0 121.293 -3.117 0.016 -0.019 0.154
O14 C12 #12 C13 7 3 1 0 121.293 -3.117 0.008 -0.057 0.856
C12 C13 #13 H131 3 1 5 0 109.955 1.570 0.016 0.010 0.157
H131 C13 #13 C12 5 1 3 0 109.955 1.570 0.000 0.000 0.115
C12 C13 #13 H132 3 1 5 0 110.340 1.955 0.016 0.012 0.157
H132 C13 #13 C12 5 1 3 0 110.340 1.955 0.001 0.000 0.115
C12 C13 #13 H133 3 1 5 0 109.362 0.977 0.016 0.006 0.157
H133 C13 #13 C12 5 1 3 0 109.362 0.977 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 110.265 1.429 0.000 0.000 0.115
H132 C13 #13 H131 5 1 5 0 110.265 1.429 0.001 0.000 0.115
H131 C13 #13 H133 5 1 5 0 108.722 -0.114 0.000 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.722 -0.114 0.001 0.000 0.115
H132 C13 #13 H133 5 1 5 0 108.155 -0.681 0.001 0.000 0.115
H133 C13 #13 H132 5 1 5 0 108.155 -0.681 0.001 0.000 0.115
C5 S15 #15 O16 3 17 7 0 106.285 2.854 -0.017 -0.037 0.300
O16 S15 #15 C5 7 17 3 0 106.285 2.854 0.002 0.005 0.300
C5 S15 #15 C17 3 17 1 0 96.729 3.877 -0.017 -0.050 0.300
C17 S15 #15 C5 1 17 3 0 96.729 3.877 -0.007 -0.022 0.300
O16 S15 #15 C17 7 17 1 0 107.510 0.406 0.002 0.001 0.300
C17 S15 #15 O16 1 17 7 0 107.510 0.406 -0.007 -0.002 0.300
S15 C17 #17 H171 17 1 5 0 108.354 0.410 -0.007 -0.003 0.350
H171 C17 #17 S15 5 1 17 0 108.354 0.410 0.000 0.000 0.050
S15 C17 #17 H172 17 1 5 0 109.910 1.966 -0.007 -0.013 0.350
H172 C17 #17 S15 5 1 17 0 109.910 1.966 0.000 0.000 0.050
S15 C17 #17 H173 17 1 5 0 110.296 2.352 -0.007 -0.015 0.350
H173 C17 #17 S15 5 1 17 0 110.296 2.352 0.000 0.000 0.050
H171 C17 #17 H172 5 1 5 0 108.819 -0.017 0.000 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.819 -0.017 0.000 0.000 0.115
H171 C17 #17 H173 5 1 5 0 108.971 0.135 0.000 0.000 0.115
H173 C17 #17 H171 5 1 5 0 108.971 0.135 0.000 0.000 0.115
H172 C17 #17 H173 5 1 5 0 110.442 1.606 0.000 0.000 0.115
H173 C17 #17 H172 5 1 5 0 110.442 1.606 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = -0.4434
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N3 N4 C12 #12 1 10 9 3 -6.046 -0.016 -0.020
C2 N3 C12 N4 #4 1 10 3 9 6.285 -0.017 -0.020
N4 N3 C12 C2 #2 9 10 3 1 -6.319 -0.018 -0.020
S1 C5 N4 S15 #15 15 3 9 17 2.470 0.017 0.130
S1 C5 S15 N4 #4 15 3 17 9 -2.426 0.017 0.130
N4 C5 S15 S1 #1 9 3 17 15 2.643 0.020 0.130
C2 C6 C7 C11 #11 1 37 37 37 -0.815 0.001 0.040
C2 C6 C11 C7 #7 1 37 37 37 0.836 0.001 0.040
C7 C6 C11 C2 #2 37 37 37 1 -0.805 0.001 0.040
C6 C7 C8 H7 #19 37 37 37 5 -0.352 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.351 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.345 0.000 0.015
C7 C8 C9 H8 #20 37 37 37 5 -0.080 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.080 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 -0.080 0.000 0.015
C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015
C9 C10 C11 H10 #22 37 37 37 5 0.085 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 -0.085 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 0.085 0.000 0.015
C6 C11 C10 H11 #23 37 37 37 5 -0.119 0.000 0.015
C6 C11 H11 C10 #10 37 37 5 37 0.118 0.000 0.015
C10 C11 H11 C6 #6 37 37 5 37 -0.116 0.000 0.015
N3 C12 C13 O14 #14 10 3 1 7 -0.988 0.003 0.129
N3 C12 O14 C13 #13 10 3 7 1 1.065 0.003 0.129
C13 C12 O14 N3 #3 1 3 7 10 -1.044 0.003 0.129
C5 S15 O16 C17 #17 3 17 7 1 68.476 0.000 0.000
C5 S15 C17 O16 #16 3 17 1 7 -64.045 0.000 0.000
O16 S15 C17 C5 #5 7 17 1 3 69.444 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0142
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 N4 15 1 10 9 5 -8.240 0.000 0.000 0.000 0.000
S1 C2 #2 N3 #3 C12 15 1 10 3 0 164.700 0.152 0.000 0.000 1.000
S1 C2 #2 C6 #6 C7 15 1 37 37 0 -106.776 0.177 0.000 0.000 0.200
S1 C2 #2 C6 #6 C11 15 1 37 37 0 72.263 0.020 0.000 0.000 0.200
S1 C5 #5 N4 #4 N3 15 3 9 10 0 2.781 0.038 0.000 16.000 0.000
S1 C5 #5 S15 #15 O16 15 3 17 7 0 -52.807 0.903 0.000 1.423 0.000
S1 C5 #5 S15 #15 C17 15 3 17 1 0 -163.299 0.118 0.000 1.423 0.000
C2 S1 #1 C5 #5 N4 1 15 3 9 5 -6.527 0.018 0.000 1.423 0.000
C2 S1 #1 C5 #5 S15 1 15 3 17 0 176.234 0.006 0.000 1.423 0.000
C2 N3 #3 N4 #4 C5 1 10 9 3 5 4.066 0.030 0.000 6.000 0.000
C2 N3 #3 C12 #12 C13 1 10 3 1 0 179.726 0.000 0.647 6.159 0.507
C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.454 -0.462 -0.319 6.294 -0.147
C2 C6 #6 C7 #7 C8 1 37 37 37 0 179.366 0.001 0.000 7.000 0.000
C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.042 0.002 0.000 7.000 0.000
C2 C6 #6 C11 #11 C10 1 37 37 37 0 -179.277 0.001 0.000 7.000 0.000
C2 C6 #6 C11 #11 H11 1 37 37 5 0 0.585 0.001 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 10 1 15 3 5 7.503 0.323 0.000 0.000 0.336
N3 C2 #2 C6 #6 C7 10 1 37 37 0 135.571 0.169 0.000 0.000 0.200
N3 C2 #2 C6 #6 C11 10 1 37 37 0 -45.390 0.028 0.000 0.000 0.200
N3 N4 #4 C5 #5 S15 10 9 3 17 0 179.771 0.000 0.000 16.000 0.000
N3 C12 #12 C13 #13 H131 10 3 1 5 0 67.635 0.312 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H132 10 3 1 5 0 -54.207 0.131 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H133 10 3 1 5 0 -173.055 0.011 -0.412 0.693 0.087
N4 N3 #3 C2 #2 C6 9 10 1 37 0 113.007 0.290 0.000 0.000 0.300
N4 N3 #3 C2 #2 H2 9 10 1 5 0 -124.196 0.296 0.000 0.000 0.300
N4 N3 #3 C12 #12 C13 9 10 3 1 0 -7.654 0.106 0.000 6.000 0.000
N4 N3 #3 C12 #12 O14 9 10 3 7 0 171.166 0.142 0.000 6.000 0.000
N4 C5 #5 S15 #15 O16 9 3 17 7 0 130.149 0.831 0.000 1.423 0.000
N4 C5 #5 S15 #15 C17 9 3 17 1 0 19.656 0.161 0.000 1.423 0.000
C5 S1 #1 C2 #2 C6 3 15 1 37 0 -115.290 0.394 0.000 0.000 0.400
C5 S1 #1 C2 #2 H2 3 15 1 5 0 122.672 0.398 0.000 0.000 0.400
C5 N4 #4 N3 #3 C12 3 9 10 3 0 -168.836 0.225 0.000 6.000 0.000
C5 S15 #15 C17 #17 H171 3 17 1 5 0 174.910 0.006 0.000 0.000 0.350
C5 S15 #15 C17 #17 H172 3 17 1 5 0 -66.297 0.009 0.000 0.000 0.350
C5 S15 #15 C17 #17 H173 3 17 1 5 0 55.708 0.004 0.000 0.000 0.350
C6 C2 #2 N3 #3 C12 37 1 10 3 0 -74.052 0.129 0.000 0.000 1.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.196 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.711 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.065 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 H10 37 37 37 5 0 179.967 0.000 0.000 7.000 0.000
C7 C6 #6 C2 #2 H2 37 37 1 5 0 14.311 0.313 0.000 -0.420 0.391
C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.226 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.636 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.028 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.987 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.292 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.037 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.865 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.800 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000
C11 C6 #6 C2 #2 H2 37 37 1 5 0 -166.651 0.023 0.000 -0.420 0.391
C11 C6 #6 C7 #7 H7 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.948 0.000 0.000 7.000 0.000
C12 N3 #3 C2 #2 H2 3 10 1 5 0 48.744 -0.969 -2.099 1.363 0.021
O14 C12 #12 C13 #13 H131 7 3 1 5 0 -111.209 -0.721 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H132 7 3 1 5 0 126.950 -0.469 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H133 7 3 1 5 0 8.102 0.922 0.659 -1.407 0.308
O16 S15 #15 C17 #17 H171 7 17 1 5 0 65.441 0.004 0.000 0.000 0.212
O16 S15 #15 C17 #17 H172 7 17 1 5 0 -175.766 0.003 0.000 0.000 0.212
O16 S15 #15 C17 #17 H173 7 17 1 5 0 -53.761 0.006 0.000 0.000 0.212
H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000
H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.105 0.000 0.000 7.000 0.000
H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.150 0.000 0.000 7.000 0.000
H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 4.0858
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
42.970 20.976 50.347 -29.371 19.246 2.748
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 N4 #4 3.472 0.056 0.397 -0.342 5.195 4.015 0.066
C6 #6 C5 #5 3.546 0.052 0.394 -0.341 -6.827 4.095 0.067
C7 #7 S1 #1 3.715 0.100 0.779 -0.678 3.681 4.286 0.134
C7 #7 N3 #3 3.665 -0.023 0.240 -0.263 2.998 4.055 0.068
C8 #8 S1 #1 4.879 -0.089 0.025 -0.114 3.749 4.286 0.134
C8 #8 C2 #2 3.819 -0.052 0.151 -0.203 -6.504 4.075 0.067
C9 #9 C2 #2 4.332 -0.059 0.030 -0.089 -7.657 4.075 0.067
C9 #9 C6 #6 2.814 3.707 5.481 -1.774 1.872 4.193 0.068
C10 #10 S1 #1 4.648 -0.110 0.047 -0.157 3.934 4.286 0.134
C10 #10 C2 #2 3.840 -0.055 0.141 -0.196 -6.469 4.075 0.067
C10 #10 N3 #3 4.356 -0.058 0.027 -0.085 3.370 4.055 0.068
C10 #10 C7 #7 2.788 4.053 5.933 -1.880 1.974 4.193 0.068
C11 #11 S1 #1 3.405 0.893 2.082 -1.190 4.011 4.286 0.134
C11 #11 N3 #3 3.011 1.202 2.134 -0.932 3.638 4.055 0.068
C11 #11 N4 #4 3.658 -0.031 0.213 -0.244 6.878 4.015 0.066
C11 #11 C5 #5 3.772 -0.041 0.188 -0.229 -8.954 4.095 0.067
C11 #11 C8 #8 2.788 4.058 5.940 -1.882 1.975 4.193 0.068
C12 #12 S1 #1 3.938 -0.103 0.290 -0.393 -13.183 4.198 0.129
C12 #12 C5 #5 3.493 0.025 0.345 -0.319 27.477 3.984 0.068
C12 #12 C6 #6 3.187 0.619 1.298 -0.680 -6.281 4.095 0.067
C12 #12 C7 #7 4.097 -0.067 0.067 -0.133 -6.835 4.095 0.067
C12 #12 C11 #11 3.691 -0.019 0.244 -0.263 -7.576 4.095 0.067
C13 #13 S1 #1 4.988 -0.068 0.013 -0.080 -1.492 4.180 0.128
C13 #13 C2 #2 3.821 -0.066 0.099 -0.165 2.644 3.938 0.068
C13 #13 N4 #4 2.770 1.896 3.094 -1.198 -2.758 3.867 0.069
C13 #13 C5 #5 4.052 -0.066 0.051 -0.117 3.393 3.961 0.068
C13 #13 C6 #6 4.530 -0.050 0.017 -0.066 -0.635 4.075 0.067
O14 #14 S1 #1 4.535 -0.080 0.025 -0.105 15.317 4.040 0.113
O14 #14 C2 #2 2.820 0.990 1.829 -0.839 -33.322 3.747 0.067
O14 #14 N4 #4 3.548 -0.069 0.105 -0.174 20.202 3.655 0.072
O14 #14 C6 #6 3.248 0.179 0.590 -0.411 8.237 3.916 0.061
O14 #14 C7 #7 3.745 -0.056 0.107 -0.163 7.482 3.916 0.061
O14 #14 C11 #11 3.971 -0.060 0.051 -0.111 7.061 3.916 0.061
S15 #15 C2 #2 4.240 -0.126 0.088 -0.214 8.232 4.111 0.131
S15 #15 N3 #3 3.933 -0.125 0.221 -0.346 -3.924 4.092 0.133
O16 #16 S1 #1 3.274 0.531 1.412 -0.882 13.898 4.040 0.113
O16 #16 N4 #4 3.729 -0.070 0.055 -0.126 16.873 3.655 0.072
C17 #17 S1 #1 4.324 -0.122 0.083 -0.205 -4.088 4.180 0.128
C17 #17 N3 #3 4.239 -0.058 0.025 -0.083 -4.466 3.914 0.070
C17 #17 N4 #4 2.877 1.200 2.140 -0.941 -8.431 3.867 0.069
H2 #18 N4 #4 3.152 -0.010 0.111 -0.121 0.000 3.489 0.031
H2 #18 C5 #5 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027
H2 #18 C7 #7 2.620 0.999 1.534 -0.534 0.000 3.793 0.025
H2 #18 C8 #8 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025
H2 #18 C11 #11 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025
H2 #18 C12 #12 2.677 0.536 0.932 -0.396 0.000 3.633 0.027
H2 #18 O14 #14 2.656 0.173 0.458 -0.285 0.000 3.280 0.036
H7 #19 S1 #1 3.894 -0.044 0.050 -0.094 -4.685 3.929 0.044
H7 #19 C2 #2 2.735 0.366 0.699 -0.332 9.036 3.599 0.028
H7 #19 C9 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025
H7 #19 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #19 C11 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025
H7 #19 H2 #18 2.378 0.126 0.309 -0.183 0.000 2.970 0.022
H8 #20 C6 #6 3.418 -0.007 0.090 -0.097 -1.546 3.793 0.025
H8 #20 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #20 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.230 2.970 0.022
H9 #21 C6 #6 3.901 -0.024 0.017 -0.041 -1.809 3.793 0.025
H9 #21 C7 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #21 C11 #11 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025
H9 #21 H8 #20 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H10 #22 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H10 #22 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #22 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H10 #22 H9 #21 2.479 0.055 0.194 -0.140 2.216 2.970 0.022
H11 #23 S1 #1 3.347 0.065 0.318 -0.253 -5.441 3.929 0.044
H11 #23 C2 #2 2.789 0.277 0.570 -0.293 8.864 3.599 0.028
H11 #23 N3 #3 2.807 0.228 0.508 -0.279 -5.198 3.563 0.030
H11 #23 N4 #4 3.070 0.009 0.152 -0.143 -8.174 3.489 0.031
H11 #23 C5 #5 3.228 0.001 0.119 -0.119 10.440 3.633 0.027
H11 #23 C7 #7 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025
H11 #23 C8 #8 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #23 C9 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025
H11 #23 C12 #12 3.596 -0.027 0.031 -0.059 7.774 3.633 0.027
H11 #23 H10 #22 2.460 0.065 0.212 -0.147 2.233 2.970 0.022
H131 #24 N3 #3 2.789 0.252 0.543 -0.291 0.000 3.563 0.030
H131 #24 N4 #4 2.776 0.204 0.479 -0.275 0.000 3.489 0.031
H131 #24 O14 #14 3.048 -0.026 0.091 -0.117 0.000 3.280 0.036
H132 #25 N3 #3 2.700 0.404 0.762 -0.358 0.000 3.563 0.030
H132 #25 N4 #4 2.698 0.317 0.647 -0.330 0.000 3.489 0.031
H132 #25 O14 #14 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036
H133 #26 N3 #3 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030
H133 #26 O14 #14 2.514 0.420 0.825 -0.406 0.000 3.280 0.036
H171 #27 C5 #5 3.672 -0.027 0.024 -0.051 0.000 3.633 0.027
H171 #27 O16 #16 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036
H172 #28 N4 #4 2.729 0.267 0.574 -0.307 0.000 3.489 0.031
H172 #28 C5 #5 2.907 0.163 0.396 -0.233 0.000 3.633 0.027
H172 #28 O16 #16 3.600 -0.028 0.011 -0.039 0.000 3.280 0.036
H173 #29 S1 #1 4.371 -0.033 0.011 -0.044 0.000 3.929 0.044
H173 #29 N4 #4 2.806 0.168 0.424 -0.256 0.000 3.489 0.031
H173 #29 C5 #5 2.810 0.280 0.570 -0.291 0.000 3.633 0.027
H173 #29 O16 #16 2.884 0.011 0.178 -0.167 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
(1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH 981051411
New Structure Name/Conformational Index: DUXXAV
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
S1 #1 S=O C2 #2 CR N3 #3 NC=O N4 #4 N=C
C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB
C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON
C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S
C17 #17 CR O18 #18 O=S H2 #19 HC H11 #20 HC
H10 #21 HC H9 #22 HC H8 #23 HC H7 #24 HC
H131 #25 HC H132 #26 HC H133 #27 HC H171 #28 HC
H172 #29 HC H173 #30 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
S1 #1 17 C2 #2 1 N3 #3 10 N4 #4 9
C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37
C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3
C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7
C17 #17 1 O18 #18 7 H2 #19 5 H11 #20 5
H10 #21 5 H9 #22 5 H8 #23 5 H7 #24 5
H131 #25 5 H132 #26 5 H133 #27 5 H171 #28 5
H172 #29 5 H173 #30 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000
C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000
C17 #17 0.000 O18 #18 0.000 H2 #19 0.000 H11 #20 0.000
H10 #21 0.000 H9 #22 0.000 H8 #23 0.000 H7 #24 0.000
H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000
H172 #29 0.000 H173 #30 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
S1 #1 0.211 C2 #2 0.637 N3 #3 -0.298 N4 #4 -0.512
C5 #5 0.642 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150
C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569
C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500
C17 #17 0.194 O18 #18 -0.500 H2 #19 0.000 H11 #20 0.150
H10 #21 0.150 H9 #22 0.150 H8 #23 0.150 H7 #24 0.150
H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000
H172 #29 0.000 H173 #30 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.64428
Bond Stretching 2.52130
Angle Bending 3.46481
Out-of-Plane Bending 0.00881
Stretch-Bend 0.26296
Bond Torsion
Rotatable Bonds 4.06578
Ring Bonds 4.36176
Total Torsion 8.42754
Nonbonded
vdW Repulsion 50.02350
vdW Attraction -30.70554
Net vdW 19.31797
Electrostatic 42.64089
RMS gradient = 2.71E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
S1 #1 C2 #2 17 1 0 1.822 1.813 0.009 0.015 2.841
S1 #1 C5 #5 17 3 0 1.809 1.808 0.001 0.000 2.888
S1 #1 O18 #18 17 7 0 1.506 1.500 0.006 0.022 8.770
C2 #2 N3 #3 1 10 0 1.457 1.436 0.021 0.145 4.664
C2 #2 C6 #6 1 37 0 1.519 1.486 0.033 0.355 4.957
C2 #2 H2 #19 1 5 0 1.096 1.093 0.003 0.004 4.766
N3 #3 N4 #4 10 9 0 1.375 1.347 0.028 0.231 4.480
N3 #3 C12 #12 10 3 0 1.386 1.369 0.017 0.118 5.829
N4 #4 C5 #5 9 3 0 1.298 1.290 0.008 0.049 10.077
C5 #5 S15 #15 3 17 0 1.810 1.808 0.002 0.001 2.888
C6 #6 C7 #7 37 37 0 1.406 1.374 0.032 0.377 5.573
C6 #6 C11 #11 37 37 0 1.406 1.374 0.032 0.391 5.573
C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.185 5.573
C7 #7 H7 #24 37 5 0 1.089 1.084 0.005 0.010 5.306
C8 #8 C9 #9 37 37 0 1.392 1.374 0.018 0.131 5.573
C8 #8 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306
C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.133 5.573
C9 #9 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306
C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.190 5.573
C10 #10 H10 #21 37 5 0 1.087 1.084 0.003 0.004 5.306
C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.007 5.306
C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190
C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950
C13 #13 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766
C13 #13 H133 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770
S15 #15 C17 #17 17 1 0 1.808 1.813 -0.005 0.005 2.841
C17 #17 H171 #28 1 5 0 1.093 1.093 0.000 0.000 4.766
C17 #17 H172 #29 1 5 0 1.092 1.093 -0.001 0.001 4.766
C17 #17 H173 #30 1 5 0 1.093 1.093 0.000 0.000 4.766
TOTAL BOND STRAIN ENERGY = 2.5213
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 17 3 0 88.022 92.852 -4.830 0.756 1.430
C2 S1 #1 O18 1 17 7 0 108.353 107.104 1.249 0.048 1.408
C5 S1 #1 O18 3 17 7 0 104.267 103.431 0.836 0.023 1.513
S1 C2 #2 N3 17 1 10 0 104.736 105.509 -0.773 0.017 1.269
S1 C2 #2 C6 17 1 37 0 110.099 110.049 0.050 0.000 1.065
S1 C2 #2 H2 17 1 5 0 108.607 107.944 0.663 0.006 0.634
N3 C2 #2 C6 10 1 37 0 114.042 110.423 3.619 0.310 1.107
N3 C2 #2 H2 10 1 5 0 108.497 107.646 0.851 0.012 0.740
C6 C2 #2 H2 37 1 5 0 110.590 109.491 1.099 0.016 0.627
C2 N3 #3 N4 1 10 9 0 118.237 117.005 1.232 0.037 1.132
C2 N3 #3 C12 1 10 3 0 120.329 119.600 0.729 0.010 0.821
N4 N3 #3 C12 9 10 3 0 121.411 116.443 4.968 0.613 1.174
N3 N4 #4 C5 10 9 3 0 110.276 109.548 0.728 0.016 1.365
S1 C5 #5 N4 17 3 9 0 116.622 117.902 -1.280 0.038 1.035
S1 C5 #5 S15 17 3 17 0 125.310 123.528 1.782 0.065 0.939
N4 C5 #5 S15 9 3 17 0 118.067 117.902 0.165 0.001 1.035
C2 C6 #6 C7 1 37 37 0 119.260 120.419 -1.159 0.024 0.803
C2 C6 #6 C11 1 37 37 0 122.323 120.419 1.904 0.063 0.803
C7 C6 #6 C11 37 37 37 0 118.386 119.977 -1.591 0.038 0.669
C6 C7 #7 C8 37 37 37 0 120.769 119.977 0.792 0.009 0.669
C6 C7 #7 H7 37 37 5 0 120.579 120.571 0.008 0.000 0.563
C8 C7 #7 H7 37 37 5 0 118.652 120.571 -1.919 0.046 0.563
C7 C8 #8 C9 37 37 37 0 120.083 119.977 0.106 0.000 0.669
C7 C8 #8 H8 37 37 5 0 119.984 120.571 -0.587 0.004 0.563
C9 C8 #8 H8 37 37 5 0 119.933 120.571 -0.638 0.005 0.563
C8 C9 #9 C10 37 37 37 0 119.944 119.977 -0.033 0.000 0.669
C8 C9 #9 H9 37 37 5 0 120.012 120.571 -0.559 0.004 0.563
C10 C9 #9 H9 37 37 5 0 120.045 120.571 -0.526 0.003 0.563
C9 C10 #10 C11 37 37 37 0 120.136 119.977 0.159 0.000 0.669
C9 C10 #10 H10 37 37 5 0 119.856 120.571 -0.715 0.006 0.563
C11 C10 #10 H10 37 37 5 0 120.008 120.571 -0.563 0.004 0.563
C6 C11 #11 C10 37 37 37 0 120.682 119.977 0.705 0.007 0.669
C6 C11 #11 H11 37 37 5 0 121.034 120.571 0.463 0.003 0.563
C10 C11 #11 H11 37 37 5 0 118.283 120.571 -2.288 0.066 0.563
N3 C12 #12 C13 10 3 1 0 115.706 112.735 2.971 0.187 0.984
N3 C12 #12 O14 10 3 7 0 122.926 127.152 -4.226 0.366 0.907
C13 C12 #12 O14 1 3 7 0 121.363 124.410 -3.047 0.195 0.938
C12 C13 #13 H131 3 1 5 0 110.210 108.385 1.825 0.047 0.650
C12 C13 #13 H132 3 1 5 0 110.058 108.385 1.673 0.039 0.650
C12 C13 #13 H133 3 1 5 0 109.368 108.385 0.983 0.014 0.650
H131 C13 #13 H132 5 1 5 0 110.307 108.836 1.471 0.024 0.516
H131 C13 #13 H133 5 1 5 0 108.298 108.836 -0.538 0.003 0.516
H132 C13 #13 H133 5 1 5 0 108.555 108.836 -0.281 0.001 0.516
C5 S15 #15 O16 3 17 7 0 105.121 103.431 1.690 0.094 1.513
C5 S15 #15 C17 3 17 1 0 94.539 92.852 1.687 0.088 1.430
O16 S15 #15 C17 7 17 1 0 107.471 107.104 0.367 0.004 1.408
S15 C17 #17 H171 17 1 5 0 108.299 107.944 0.355 0.002 0.634
S15 C17 #17 H172 17 1 5 0 110.422 107.944 2.478 0.084 0.634
S15 C17 #17 H173 17 1 5 0 109.747 107.944 1.803 0.045 0.634
H171 C17 #17 H172 5 1 5 0 108.909 108.836 0.073 0.000 0.516
H171 C17 #17 H173 5 1 5 0 109.127 108.836 0.291 0.001 0.516
H172 C17 #17 H173 5 1 5 0 110.295 108.836 1.459 0.024 0.516
TOTAL ANGLE STRAIN ENERGY = 3.4648
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C2 S1 #1 C5 1 17 3 0 88.022 -4.830 0.009 -0.032 0.300
C5 S1 #1 C2 3 17 1 0 88.022 -4.830 0.001 -0.002 0.300
C2 S1 #1 O18 1 17 7 0 108.353 1.249 0.009 0.008 0.300
O18 S1 #1 C2 7 17 1 0 108.353 1.249 0.006 0.006 0.300
C5 S1 #1 O18 3 17 7 0 104.267 0.836 0.001 0.000 0.300
O18 S1 #1 C5 7 17 3 0 104.267 0.836 0.006 0.004 0.300
S1 C2 #2 N3 17 1 10 0 104.736 -0.773 0.009 -0.009 0.500
N3 C2 #2 S1 10 1 17 0 104.736 -0.773 0.021 -0.012 0.300
S1 C2 #2 C6 17 1 37 0 110.099 0.050 0.009 0.001 0.500
C6 C2 #2 S1 37 1 17 0 110.099 0.050 0.033 0.001 0.300
S1 C2 #2 H2 17 1 5 0 108.607 0.663 0.009 0.005 0.350
H2 C2 #2 S1 5 1 17 0 108.607 0.663 0.003 0.000 0.050
N3 C2 #2 C6 10 1 37 0 114.042 3.619 0.021 0.058 0.300
C6 C2 #2 N3 37 1 10 0 114.042 3.619 0.033 0.089 0.300
N3 C2 #2 H2 10 1 5 0 108.497 0.851 0.021 0.012 0.261
H2 C2 #2 N3 5 1 10 0 108.497 0.851 0.003 0.000 0.043
C6 C2 #2 H2 37 1 5 0 110.590 1.099 0.033 0.026 0.287
H2 C2 #2 C6 5 1 37 0 110.590 1.099 0.003 0.001 0.074
C2 N3 #3 N4 1 10 9 0 118.237 1.232 0.021 0.020 0.300
N4 N3 #3 C2 9 10 1 0 118.237 1.232 0.028 0.026 0.300
C2 N3 #3 C12 1 10 3 0 120.329 0.729 0.021 -0.001 -0.021
C12 N3 #3 C2 3 10 1 0 120.329 0.729 0.017 0.011 0.340
N4 N3 #3 C12 9 10 3 0 121.411 4.968 0.028 0.103 0.300
C12 N3 #3 N4 3 10 9 0 121.411 4.968 0.017 0.064 0.300
N3 N4 #4 C5 10 9 3 0 110.276 0.728 0.028 0.015 0.300
C5 N4 #4 N3 3 9 10 0 110.276 0.728 0.008 0.005 0.300
S1 C5 #5 N4 17 3 9 0 116.622 -1.280 0.001 -0.001 0.500
N4 C5 #5 S1 9 3 17 0 116.622 -1.280 0.008 -0.008 0.300
S1 C5 #5 S15 17 3 17 0 125.310 1.782 0.001 0.001 0.500
S15 C5 #5 S1 17 3 17 0 125.310 1.782 0.002 0.004 0.500
N4 C5 #5 S15 9 3 17 0 118.067 0.165 0.008 0.001 0.300
S15 C5 #5 N4 17 3 9 0 118.067 0.165 0.002 0.000 0.500
C2 C6 #6 C7 1 37 37 0 119.260 -1.159 0.033 -0.046 0.485
C7 C6 #6 C2 37 37 1 0 119.260 -1.159 0.032 -0.029 0.311
C2 C6 #6 C11 1 37 37 0 122.323 1.904 0.033 0.076 0.485
C11 C6 #6 C2 37 37 1 0 122.323 1.904 0.032 0.048 0.311
C7 C6 #6 C11 37 37 37 0 118.386 -1.591 0.032 0.052 -0.411
C11 C6 #6 C7 37 37 37 0 118.386 -1.591 0.032 0.053 -0.411
C6 C7 #7 C8 37 37 37 0 120.769 0.792 0.032 -0.026 -0.411
C8 C7 #7 C6 37 37 37 0 120.769 0.792 0.022 -0.018 -0.411
C6 C7 #7 H7 37 37 5 0 120.579 0.008 0.032 0.000 0.250
H7 C7 #7 C6 5 37 37 0 120.579 0.008 0.005 0.000 0.279
C8 C7 #7 H7 37 37 5 0 118.652 -1.919 0.022 -0.026 0.250
H7 C7 #7 C8 5 37 37 0 118.652 -1.919 0.005 -0.007 0.279
C7 C8 #8 C9 37 37 37 0 120.083 0.106 0.022 -0.002 -0.411
C9 C8 #8 C7 37 37 37 0 120.083 0.106 0.018 -0.002 -0.411
C7 C8 #8 H8 37 37 5 0 119.984 -0.587 0.022 -0.008 0.250
H8 C8 #8 C7 5 37 37 0 119.984 -0.587 0.003 -0.001 0.279
C9 C8 #8 H8 37 37 5 0 119.933 -0.638 0.018 -0.007 0.250
H8 C8 #8 C9 5 37 37 0 119.933 -0.638 0.003 -0.002 0.279
C8 C9 #9 C10 37 37 37 0 119.944 -0.033 0.018 0.001 -0.411
C10 C9 #9 C8 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411
C8 C9 #9 H9 37 37 5 0 120.012 -0.559 0.018 -0.006 0.250
H9 C9 #9 C8 5 37 37 0 120.012 -0.559 0.003 -0.001 0.279
C10 C9 #9 H9 37 37 5 0 120.045 -0.526 0.019 -0.006 0.250
H9 C9 #9 C10 5 37 37 0 120.045 -0.526 0.003 -0.001 0.279
C9 C10 #10 C11 37 37 37 0 120.136 0.159 0.019 -0.003 -0.411
C11 C10 #10 C9 37 37 37 0 120.136 0.159 0.022 -0.004 -0.411
C9 C10 #10 H10 37 37 5 0 119.856 -0.715 0.019 -0.008 0.250
H10 C10 #10 C9 5 37 37 0 119.856 -0.715 0.003 -0.002 0.279
C11 C10 #10 H10 37 37 5 0 120.008 -0.563 0.022 -0.008 0.250
H10 C10 #10 C11 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279
C6 C11 #11 C10 37 37 37 0 120.682 0.705 0.032 -0.023 -0.411
C10 C11 #11 C6 37 37 37 0 120.682 0.705 0.022 -0.016 -0.411
C6 C11 #11 H11 37 37 5 0 121.034 0.463 0.032 0.009 0.250
H11 C11 #11 C6 5 37 37 0 121.034 0.463 0.004 0.001 0.279
C10 C11 #11 H11 37 37 5 0 118.283 -2.288 0.022 -0.032 0.250
H11 C11 #11 C10 5 37 37 0 118.283 -2.288 0.004 -0.007 0.279
N3 C12 #12 C13 10 3 1 0 115.706 2.971 0.017 0.093 0.732
C13 C12 #12 N3 1 3 10 0 115.706 2.971 0.016 0.026 0.223
N3 C12 #12 O14 10 3 7 0 122.926 -4.226 0.017 -0.064 0.353
O14 C12 #12 N3 7 3 10 0 122.926 -4.226 0.008 -0.069 0.771
C13 C12 #12 O14 1 3 7 0 121.363 -3.047 0.016 -0.018 0.154
O14 C12 #12 C13 7 3 1 0 121.363 -3.047 0.008 -0.055 0.856
C12 C13 #13 H131 3 1 5 0 110.210 1.825 0.016 0.011 0.157
H131 C13 #13 C12 5 1 3 0 110.210 1.825 0.000 0.000 0.115
C12 C13 #13 H132 3 1 5 0 110.058 1.673 0.016 0.010 0.157
H132 C13 #13 C12 5 1 3 0 110.058 1.673 0.000 0.000 0.115
C12 C13 #13 H133 3 1 5 0 109.368 0.983 0.016 0.006 0.157
H133 C13 #13 C12 5 1 3 0 109.368 0.983 0.001 0.000 0.115
H131 C13 #13 H132 5 1 5 0 110.307 1.471 0.000 0.000 0.115
H132 C13 #13 H131 5 1 5 0 110.307 1.471 0.000 0.000 0.115
H131 C13 #13 H133 5 1 5 0 108.298 -0.538 0.000 0.000 0.115
H133 C13 #13 H131 5 1 5 0 108.298 -0.538 0.001 0.000 0.115
H132 C13 #13 H133 5 1 5 0 108.555 -0.281 0.000 0.000 0.115
H133 C13 #13 H132 5 1 5 0 108.555 -0.281 0.001 0.000 0.115
C5 S15 #15 O16 3 17 7 0 105.121 1.690 0.002 0.002 0.300
O16 S15 #15 C5 7 17 3 0 105.121 1.690 0.002 0.003 0.300
C5 S15 #15 C17 3 17 1 0 94.539 1.687 0.002 0.002 0.300
C17 S15 #15 C5 1 17 3 0 94.539 1.687 -0.005 -0.006 0.300
O16 S15 #15 C17 7 17 1 0 107.471 0.367 0.002 0.001 0.300
C17 S15 #15 O16 1 17 7 0 107.471 0.367 -0.005 -0.001 0.300
S15 C17 #17 H171 17 1 5 0 108.299 0.355 -0.005 -0.002 0.350
H171 C17 #17 S15 5 1 17 0 108.299 0.355 0.000 0.000 0.050
S15 C17 #17 H172 17 1 5 0 110.422 2.478 -0.005 -0.010 0.350
H172 C17 #17 S15 5 1 17 0 110.422 2.478 -0.001 0.000 0.050
S15 C17 #17 H173 17 1 5 0 109.747 1.803 -0.005 -0.008 0.350
H173 C17 #17 S15 5 1 17 0 109.747 1.803 0.000 0.000 0.050
H171 C17 #17 H172 5 1 5 0 108.909 0.073 0.000 0.000 0.115
H172 C17 #17 H171 5 1 5 0 108.909 0.073 -0.001 0.000 0.115
H171 C17 #17 H173 5 1 5 0 109.127 0.291 0.000 0.000 0.115
H173 C17 #17 H171 5 1 5 0 109.127 0.291 0.000 0.000 0.115
H172 C17 #17 H173 5 1 5 0 110.295 1.459 -0.001 -0.001 0.115
H173 C17 #17 H172 5 1 5 0 110.295 1.459 0.000 0.000 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 0.2630
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 S1 C5 O18 #18 1 17 3 7 66.838 0.000 0.000
C2 S1 O18 C5 #5 1 17 7 3 -75.488 0.000 0.000
C5 S1 O18 C2 #2 3 17 7 1 71.458 0.000 0.000
C2 N3 N4 C12 #12 1 10 9 3 -1.515 -0.001 -0.020
C2 N3 C12 N4 #4 1 10 3 9 1.547 -0.001 -0.020
N4 N3 C12 C2 #2 9 10 3 1 -1.564 -0.001 -0.020
S1 C5 N4 S15 #15 17 3 9 17 0.229 0.000 0.130
S1 C5 S15 N4 #4 17 3 17 9 -0.251 0.000 0.130
N4 C5 S15 S1 #1 9 3 17 17 0.232 0.000 0.130
C2 C6 C7 C11 #11 1 37 37 37 -1.730 0.003 0.040
C2 C6 C11 C7 #7 1 37 37 37 1.786 0.003 0.040
C7 C6 C11 C2 #2 37 37 37 1 -1.715 0.003 0.040
C6 C7 C8 H7 #24 37 37 37 5 -0.308 0.000 0.015
C6 C7 H7 C8 #8 37 37 5 37 0.307 0.000 0.015
C8 C7 H7 C6 #6 37 37 5 37 -0.301 0.000 0.015
C7 C8 C9 H8 #23 37 37 37 5 -0.138 0.000 0.015
C7 C8 H8 C9 #9 37 37 5 37 0.138 0.000 0.015
C9 C8 H8 C7 #7 37 37 5 37 -0.138 0.000 0.015
C8 C9 C10 H9 #22 37 37 37 5 -0.162 0.000 0.015
C8 C9 H9 C10 #10 37 37 5 37 0.162 0.000 0.015
C10 C9 H9 C8 #8 37 37 5 37 -0.162 0.000 0.015
C9 C10 C11 H10 #21 37 37 37 5 -0.108 0.000 0.015
C9 C10 H10 C11 #11 37 37 5 37 0.108 0.000 0.015
C11 C10 H10 C9 #9 37 37 5 37 -0.108 0.000 0.015
C6 C11 C10 H11 #20 37 37 37 5 0.308 0.000 0.015
C6 C11 H11 C10 #10 37 37 5 37 -0.309 0.000 0.015
C10 C11 H11 C6 #6 37 37 5 37 0.301 0.000 0.015
N3 C12 C13 O14 #14 10 3 1 7 -0.590 0.001 0.129
N3 C12 O14 C13 #13 10 3 7 1 0.633 0.001 0.129
C13 C12 O14 N3 #3 1 3 7 10 -0.622 0.001 0.129
C5 S15 O16 C17 #17 3 17 7 1 -70.022 0.000 0.000
C5 S15 C17 O16 #16 3 17 1 7 65.524 0.000 0.000
O16 S15 C17 C5 #5 7 17 1 3 -72.019 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0088
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
S1 C2 #2 N3 #3 N4 17 1 10 9 5 -15.107 0.000 0.000 0.000 0.000
S1 C2 #2 N3 #3 C12 17 1 10 3 0 163.137 0.183 0.000 0.000 1.000
S1 C2 #2 C6 #6 C7 17 1 37 37 0 -97.762 0.140 0.000 0.000 0.200
S1 C2 #2 C6 #6 C11 17 1 37 37 0 80.191 0.051 0.000 0.000 0.200
S1 C5 #5 N4 #4 N3 17 3 9 10 0 2.271 0.025 0.000 16.000 0.000
S1 C5 #5 S15 #15 O16 17 3 17 7 0 -32.739 0.416 0.000 1.423 0.000
S1 C5 #5 S15 #15 C17 17 3 17 1 0 76.737 1.348 0.000 1.423 0.000
C2 S1 #1 C5 #5 N4 1 17 3 9 5 -9.301 0.037 0.000 1.423 0.000
C2 S1 #1 C5 #5 S15 1 17 3 17 0 170.980 0.035 0.000 1.423 0.000
C2 N3 #3 N4 #4 C5 1 10 9 3 5 8.974 0.146 0.000 6.000 0.000
C2 N3 #3 C12 #12 C13 1 10 3 1 0 178.892 0.003 0.647 6.159 0.507
C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.810 -0.459 -0.319 6.294 -0.147
C2 C6 #6 C7 #7 C8 1 37 37 37 0 178.421 0.005 0.000 7.000 0.000
C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.936 0.008 0.000 7.000 0.000
C2 C6 #6 C11 #11 C10 1 37 37 37 0 -178.338 0.006 0.000 7.000 0.000
C2 C6 #6 C11 #11 H11 1 37 37 5 0 2.021 0.009 0.000 7.000 0.000
N3 C2 #2 S1 #1 C5 10 1 17 3 5 12.261 0.000 0.000 0.000 0.000
N3 C2 #2 S1 #1 O18 10 1 17 7 0 -92.119 0.194 0.000 0.000 0.350
N3 C2 #2 C6 #6 C7 10 1 37 37 0 144.861 0.127 0.000 0.000 0.200
N3 C2 #2 C6 #6 C11 10 1 37 37 0 -37.186 0.063 0.000 0.000 0.200
N3 N4 #4 C5 #5 S15 10 9 3 17 0 -177.988 0.020 0.000 16.000 0.000
N3 C12 #12 C13 #13 H131 10 3 1 5 0 -58.187 0.186 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H132 10 3 1 5 0 63.692 0.260 -0.412 0.693 0.087
N3 C12 #12 C13 #13 H133 10 3 1 5 0 -177.137 0.002 -0.412 0.693 0.087
N4 N3 #3 C2 #2 C6 9 10 1 37 0 105.319 0.258 0.000 0.000 0.300
N4 N3 #3 C2 #2 H2 9 10 1 5 0 -130.950 0.276 0.000 0.000 0.300
N4 N3 #3 C12 #12 C13 9 10 3 1 0 -2.920 0.016 0.000 6.000 0.000
N4 N3 #3 C12 #12 O14 9 10 3 7 0 176.377 0.024 0.000 6.000 0.000
N4 C5 #5 S1 #1 O18 9 3 17 7 0 99.139 1.387 0.000 1.423 0.000
N4 C5 #5 S15 #15 O16 9 3 17 7 0 147.545 0.410 0.000 1.423 0.000
N4 C5 #5 S15 #15 C17 9 3 17 1 0 -102.978 1.351 0.000 1.423 0.000
C5 S1 #1 C2 #2 C6 3 17 1 37 0 -110.752 0.330 0.000 0.000 0.350
C5 S1 #1 C2 #2 H2 3 17 1 5 0 128.027 0.335 0.000 0.000 0.350
C5 N4 #4 N3 #3 C12 3 9 10 3 0 -169.250 0.209 0.000 6.000 0.000
C5 S15 #15 C17 #17 H171 3 17 1 5 0 177.188 0.002 0.000 0.000 0.350
C5 S15 #15 C17 #17 H172 3 17 1 5 0 -63.647 0.003 0.000 0.000 0.350
C5 S15 #15 C17 #17 H173 3 17 1 5 0 58.149 0.001 0.000 0.000 0.350
C6 C2 #2 S1 #1 O18 37 1 17 7 0 144.869 0.221 0.000 0.000 0.350
C6 C2 #2 N3 #3 C12 37 1 10 3 0 -76.437 0.174 0.000 0.000 1.000
C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.229 0.000 0.000 7.000 0.000
C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.612 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000
C6 C11 #11 C10 #10 H10 37 37 37 5 0 -179.685 0.000 0.000 7.000 0.000
C7 C6 #6 C2 #2 H2 37 37 1 5 0 22.267 0.212 0.000 -0.420 0.391
C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.368 0.000 0.000 7.000 0.000
C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.042 0.000 0.000 7.000 0.000
C7 C8 #8 C9 #9 H9 37 37 37 5 0 179.855 0.000 0.000 7.000 0.000
C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.387 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 C11 37 37 37 37 0 -0.023 0.000 0.000 7.000 0.000
C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.852 0.000 0.000 7.000 0.000
C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000
C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.841 0.000 0.000 7.000 0.000
C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.799 0.000 0.000 7.000 0.000
C11 C6 #6 C2 #2 H2 37 37 1 5 0 -159.780 0.050 0.000 -0.420 0.391
C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.970 0.000 0.000 7.000 0.000
C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000
C12 N3 #3 C2 #2 H2 3 10 1 5 0 47.295 -1.023 -2.099 1.363 0.021
O14 C12 #12 C13 #13 H131 7 3 1 5 0 122.504 -0.542 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H132 7 3 1 5 0 -115.618 -0.653 0.659 -1.407 0.308
O14 C12 #12 C13 #13 H133 7 3 1 5 0 3.554 0.958 0.659 -1.407 0.308
S15 C5 #5 S1 #1 O18 17 3 17 7 0 -80.580 1.385 0.000 1.423 0.000
O16 S15 #15 C17 #17 H171 7 17 1 5 0 -75.396 0.033 0.000 0.000 0.212
O16 S15 #15 C17 #17 H172 7 17 1 5 0 43.770 0.036 0.000 0.000 0.212
O16 S15 #15 C17 #17 H173 7 17 1 5 0 165.566 0.029 0.000 0.000 0.212
O18 S1 #1 C2 #2 H2 7 17 1 5 0 23.647 0.141 0.000 0.000 0.212
H11 C11 #11 C10 #10 H10 5 37 37 5 0 -0.034 0.000 0.000 7.000 0.000
H10 C10 #10 C9 #9 H9 5 37 37 5 0 0.039 0.000 0.000 7.000 0.000
H9 C9 #9 C8 #8 H8 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000
H8 C8 #8 C7 #7 H7 5 37 37 5 0 -0.038 0.000 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 8.4275
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
66.025 19.318 50.024 -30.706 42.641 4.066
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C6 #6 N4 #4 3.422 0.095 0.471 -0.376 5.270 4.015 0.066
C6 #6 C5 #5 3.512 0.078 0.442 -0.364 -6.442 4.095 0.067
C7 #7 S1 #1 3.608 0.182 0.935 -0.753 -2.150 4.225 0.135
C7 #7 N3 #3 3.712 -0.036 0.205 -0.242 2.960 4.055 0.068
C8 #8 S1 #1 4.781 -0.093 0.027 -0.120 -2.170 4.225 0.135
C8 #8 C2 #2 3.816 -0.052 0.152 -0.204 -6.156 4.075 0.067
C9 #9 C2 #2 4.331 -0.059 0.030 -0.089 -7.244 4.075 0.067
C9 #9 C6 #6 2.813 3.717 5.494 -1.777 1.872 4.193 0.068
C10 #10 S1 #1 4.678 -0.102 0.036 -0.138 -2.218 4.225 0.135
C10 #10 C2 #2 3.842 -0.055 0.140 -0.196 -6.116 4.075 0.067
C10 #10 N3 #3 4.342 -0.059 0.028 -0.087 3.381 4.055 0.068
C10 #10 C7 #7 2.787 4.065 5.949 -1.884 1.975 4.193 0.068
C11 #11 S1 #1 3.469 0.491 1.460 -0.969 -2.234 4.225 0.135
C11 #11 N3 #3 2.978 1.383 2.384 -1.001 3.678 4.055 0.068
C11 #11 N4 #4 3.553 0.008 0.302 -0.294 7.078 4.015 0.066
C11 #11 C5 #5 3.724 -0.029 0.219 -0.249 -8.474 4.095 0.067
C11 #11 C8 #8 2.789 4.046 5.924 -1.878 1.974 4.193 0.068
C12 #12 S1 #1 3.929 -0.117 0.249 -0.366 7.497 4.130 0.132
C12 #12 C5 #5 3.493 0.026 0.345 -0.319 25.680 3.984 0.068
C12 #12 C6 #6 3.206 0.565 1.219 -0.654 -6.245 4.095 0.067
C12 #12 C7 #7 4.212 -0.065 0.047 -0.111 -6.651 4.095 0.067
C12 #12 C11 #11 3.634 0.004 0.295 -0.292 -7.694 4.095 0.067
C13 #13 S1 #1 4.991 -0.063 0.010 -0.073 0.846 4.111 0.131
C13 #13 C2 #2 3.814 -0.065 0.102 -0.167 2.505 3.938 0.068
C13 #13 N4 #4 2.763 1.948 3.164 -1.216 -2.765 3.867 0.069
C13 #13 C5 #5 4.045 -0.066 0.052 -0.118 3.176 3.961 0.068
C13 #13 C6 #6 4.540 -0.049 0.016 -0.065 -0.633 4.075 0.067
C13 #13 C11 #11 4.657 -0.044 0.012 -0.055 -0.646 4.075 0.067
O14 #14 S1 #1 4.511 -0.079 0.021 -0.100 -8.735 3.959 0.118
O14 #14 C2 #2 2.800 1.086 1.964 -0.877 -31.734 3.747 0.067
O14 #14 N4 #4 3.541 -0.069 0.107 -0.176 20.239 3.655 0.072
O14 #14 C6 #6 3.275 0.147 0.536 -0.389 8.169 3.916 0.061
O14 #14 C7 #7 3.904 -0.061 0.063 -0.124 7.180 3.916 0.061
O14 #14 C11 #11 3.915 -0.061 0.061 -0.122 7.161 3.916 0.061
S15 #15 C2 #2 4.313 -0.121 0.071 -0.192 7.655 4.111 0.131
S15 #15 N3 #3 3.902 -0.120 0.244 -0.364 -3.955 4.092 0.133
S15 #15 C11 #11 5.094 -0.067 0.012 -0.079 -2.038 4.225 0.135
O16 #16 S1 #1 3.350 0.211 0.911 -0.701 -7.709 3.959 0.118
O16 #16 N4 #4 3.759 -0.069 0.050 -0.119 16.739 3.655 0.072
C17 #17 S1 #1 3.633 0.021 0.608 -0.587 2.755 4.111 0.131
C17 #17 N3 #3 4.529 -0.043 0.010 -0.054 -4.183 3.914 0.070
C17 #17 N4 #4 3.473 -0.015 0.264 -0.279 -7.004 3.867 0.069
O18 #18 N3 #3 3.360 -0.024 0.247 -0.270 10.886 3.717 0.070
O18 #18 N4 #4 3.412 -0.054 0.171 -0.225 18.417 3.655 0.072
O18 #18 C6 #6 3.918 -0.061 0.060 -0.121 4.503 3.916 0.061
O18 #18 S15 #15 3.743 -0.101 0.240 -0.341 -6.911 3.959 0.118
O18 #18 O16 #16 4.013 -0.049 0.012 -0.061 20.434 3.493 0.076
O18 #18 C17 #17 3.386 -0.022 0.235 -0.257 -9.350 3.747 0.067
H2 #19 N4 #4 3.198 -0.017 0.093 -0.110 0.000 3.489 0.031
H2 #19 C5 #5 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027
H2 #19 C7 #7 2.635 0.944 1.460 -0.516 0.000 3.793 0.025
H2 #19 C8 #8 4.021 -0.022 0.012 -0.034 0.000 3.793 0.025
H2 #19 C11 #11 3.436 -0.009 0.084 -0.094 0.000 3.793 0.025
H2 #19 C12 #12 2.665 0.568 0.976 -0.408 0.000 3.633 0.027
H2 #19 O14 #14 2.621 0.219 0.529 -0.310 0.000 3.280 0.036
H2 #19 O18 #18 2.721 0.106 0.350 -0.244 0.000 3.280 0.036
H11 #20 S1 #1 3.500 -0.022 0.151 -0.173 2.953 3.841 0.047
H11 #20 C2 #2 2.802 0.259 0.544 -0.285 8.347 3.599 0.028
H11 #20 N3 #3 2.730 0.345 0.679 -0.334 -5.341 3.563 0.030
H11 #20 N4 #4 2.936 0.064 0.255 -0.191 -8.540 3.489 0.031
H11 #20 C5 #5 3.215 0.004 0.125 -0.122 9.795 3.633 0.027
H11 #20 C7 #7 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025
H11 #20 C8 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H11 #20 C9 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025
H11 #20 C12 #12 3.445 -0.024 0.054 -0.078 8.108 3.633 0.027
H10 #21 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H10 #21 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H10 #21 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H10 #21 H11 #20 2.456 0.068 0.216 -0.148 2.236 2.970 0.022
H9 #22 C6 #6 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025
H9 #22 C7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025
H9 #22 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H9 #22 H10 #21 2.478 0.055 0.195 -0.140 2.217 2.970 0.022
H8 #23 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025
H8 #23 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025
H8 #23 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H8 #23 H9 #22 2.479 0.055 0.195 -0.140 2.216 2.970 0.022
H7 #24 S1 #1 3.736 -0.046 0.067 -0.113 2.770 3.841 0.047
H7 #24 C2 #2 2.730 0.376 0.712 -0.336 8.562 3.599 0.028
H7 #24 C9 #9 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025
H7 #24 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H7 #24 C11 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H7 #24 H2 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022
H7 #24 H8 #23 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H131 #25 N3 #3 2.728 0.349 0.684 -0.335 0.000 3.563 0.030
H131 #25 N4 #4 2.714 0.290 0.608 -0.317 0.000 3.489 0.031
H131 #25 O14 #14 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036
H132 #26 N3 #3 2.765 0.287 0.594 -0.307 0.000 3.563 0.030
H132 #26 N4 #4 2.749 0.238 0.531 -0.293 0.000 3.489 0.031
H132 #26 O14 #14 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036
H133 #27 N3 #3 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030
H133 #27 O14 #14 2.512 0.425 0.832 -0.408 0.000 3.280 0.036
H171 #28 C5 #5 3.652 -0.027 0.026 -0.053 0.000 3.633 0.027
H171 #28 O16 #16 3.025 -0.023 0.100 -0.123 0.000 3.280 0.036
H172 #29 S1 #1 3.231 0.099 0.391 -0.292 0.000 3.841 0.047
H172 #29 C5 #5 2.847 0.230 0.497 -0.267 0.000 3.633 0.027
H172 #29 O16 #16 2.820 0.038 0.232 -0.193 0.000 3.280 0.036
H172 #29 O18 #18 2.694 0.131 0.390 -0.260 0.000 3.280 0.036
H173 #30 S1 #1 3.877 -0.047 0.042 -0.089 0.000 3.841 0.047
H173 #30 N4 #4 3.221 -0.020 0.085 -0.105 0.000 3.489 0.031
H173 #30 C5 #5 2.782 0.322 0.632 -0.309 0.000 3.633 0.027
H173 #30 O16 #16 3.588 -0.029 0.011 -0.040 0.000 3.280 0.036
H173 #30 O18 #18 3.496 -0.032 0.016 -0.048 0.000 3.280 0.036
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
4,9-DIAMINO-1,3,5,7-TETRAMETHYL-2,4,9-OXADIAZA-ADAMANTANE 981051411
New Structure Name/Conformational Index: DUYNOA
RING 1 HAS 3 SUBRINGS
PI PAIR ON O OR S 2
PI PAIR ON SP2-N 9
PI PAIR ON SP2-N 4
SUBRING 1 has 6 PI electrons
PI PAIR ON SP2-N 9
SUBRING 2 has 2 PI electrons
PI PAIR ON SP2-N 4
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
C1 #1 CR O2 #2 OR C3 #3 CR N4 #4 NR
C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR
N9 #9 NR C10 #10 CR C11 #11 CR C31 #12 CR
N41 #13 NR C51 #14 CR C71 #15 CR N91 #16 NR
H411 #17 HNR H412 #18 HNR H911 #19 HNR H912 #20 HNR
H61 #21 HC H62 #22 HC H81 #23 HC H82 #24 HC
H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC
H113 #29 HC H311 #30 HC H312 #31 HC H313 #32 HC
H711 #33 HC H712 #34 HC H713 #35 HC H511 #36 HC
H512 #37 HC H513 #38 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
C1 #1 1 O2 #2 6 C3 #3 1 N4 #4 8
C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1
N9 #9 8 C10 #10 1 C11 #11 1 C31 #12 1
N41 #13 8 C51 #14 1 C71 #15 1 N91 #16 8
H411 #17 23 H412 #18 23 H911 #19 23 H912 #20 23
H61 #21 5 H62 #22 5 H81 #23 5 H82 #24 5
H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5
H113 #29 5 H311 #30 5 H312 #31 5 H313 #32 5
H711 #33 5 H712 #34 5 H713 #35 5 H511 #36 5
H512 #37 5 H513 #38 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
C1 #1 0.000 O2 #2 0.000 C3 #3 0.000 N4 #4 0.000
C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000
N41 #13 0.000 C51 #14 0.000 C71 #15 0.000 N91 #16 0.000
H411 #17 0.000 H412 #18 0.000 H911 #19 0.000 H912 #20 0.000
H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000
H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000
H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000
H512 #37 0.000 H513 #38 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
C1 #1 0.550 O2 #2 -0.560 C3 #3 0.550 N4 #4 -0.540
C5 #5 0.540 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000
N9 #9 -0.540 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000
N41 #13 -0.720 C51 #14 0.000 C71 #15 0.000 N91 #16 -0.720
H411 #17 0.360 H412 #18 0.360 H911 #19 0.360 H912 #20 0.360
H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000
H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000
H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000
H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000
H512 #37 0.000 H513 #38 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 66.17567
Bond Stretching 7.43736
Angle Bending 7.98343
Out-of-Plane Bending 0.00000
Stretch-Bend 2.44071
Bond Torsion
Rotatable Bonds -9.08889
Ring Bonds -5.53465
Total Torsion -14.62354
Nonbonded
vdW Repulsion 100.38770
vdW Attraction -55.65014
Net vdW 44.73756
Electrostatic 18.20015
RMS gradient = 2.62E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
C1 #1 O2 #2 1 6 0 1.432 1.418 0.014 0.065 5.047
C1 #1 C8 #8 1 1 0 1.545 1.508 0.037 0.382 4.258
C1 #1 N9 #9 1 8 0 1.487 1.451 0.036 0.450 5.084
C1 #1 C11 #11 1 1 0 1.540 1.508 0.032 0.303 4.258
O2 #2 C3 #3 6 1 0 1.439 1.418 0.021 0.155 5.047
C3 #3 N4 #4 1 8 0 1.485 1.451 0.034 0.385 5.084
C3 #3 C10 #10 1 1 0 1.547 1.508 0.039 0.436 4.258
C3 #3 C31 #12 1 1 0 1.537 1.508 0.029 0.250 4.258
N4 #4 C5 #5 8 1 0 1.496 1.451 0.045 0.685 5.084
N4 #4 N41 #13 8 8 0 1.469 1.420 0.049 0.520 3.264
C5 #5 C6 #6 1 1 0 1.558 1.508 0.050 0.692 4.258
C5 #5 N9 #9 1 8 0 1.499 1.451 0.048 0.776 5.084
C5 #5 C51 #14 1 1 0 1.548 1.508 0.040 0.446 4.258
C6 #6 C7 #7 1 1 0 1.536 1.508 0.028 0.231 4.258
C6 #6 H61 #21 1 5 0 1.099 1.093 0.006 0.014 4.766
C6 #6 H62 #22 1 5 0 1.099 1.093 0.006 0.013 4.766
C7 #7 C8 #8 1 1 0 1.531 1.508 0.023 0.153 4.258
C7 #7 C10 #10 1 1 0 1.536 1.508 0.028 0.234 4.258
C7 #7 C71 #15 1 1 0 1.528 1.508 0.020 0.115 4.258
C8 #8 H81 #23 1 5 0 1.098 1.093 0.005 0.009 4.766
C8 #8 H82 #24 1 5 0 1.099 1.093 0.006 0.011 4.766
N9 #9 N91 #16 8 8 0 1.488 1.420 0.068 0.958 3.264
C10 #10 H101 #25 1 5 0 1.098 1.093 0.005 0.010 4.766
C10 #10 H102 #26 1 5 0 1.099 1.093 0.006 0.011 4.766
C11 #11 H111 #27 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #11 H112 #28 1 5 0 1.095 1.093 0.002 0.002 4.766
C11 #11 H113 #29 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #12 H311 #30 1 5 0 1.095 1.093 0.002 0.002 4.766
C31 #12 H312 #31 1 5 0 1.097 1.093 0.004 0.005 4.766
C31 #12 H313 #32 1 5 0 1.096 1.093 0.003 0.003 4.766
N41 #13 H411 #17 8 23 0 1.022 1.019 0.003 0.004 6.490
N41 #13 H412 #18 8 23 0 1.027 1.019 0.008 0.032 6.490
C51 #14 H511 #36 1 5 0 1.097 1.093 0.004 0.005 4.766
C51 #14 H512 #37 1 5 0 1.095 1.093 0.002 0.002 4.766
C51 #14 H513 #38 1 5 0 1.097 1.093 0.004 0.005 4.766
C71 #15 H711 #33 1 5 0 1.095 1.093 0.002 0.002 4.766
C71 #15 H712 #34 1 5 0 1.096 1.093 0.003 0.002 4.766
C71 #15 H713 #35 1 5 0 1.096 1.093 0.003 0.002 4.766
N91 #16 H911 #19 8 23 0 1.023 1.019 0.004 0.008 6.490
N91 #16 H912 #20 8 23 0 1.030 1.019 0.011 0.053 6.490
TOTAL BOND STRAIN ENERGY = 7.4374
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
O2 C1 #1 C8 6 1 1 0 110.154 108.133 2.021 0.088 0.992
O2 C1 #1 N9 6 1 8 0 110.351 112.223 -1.872 0.104 1.333
O2 C1 #1 C11 6 1 1 0 107.324 108.133 -0.809 0.014 0.992
C8 C1 #1 N9 1 1 8 0 110.181 108.290 1.891 0.060 0.777
C8 C1 #1 C11 1 1 1 0 106.890 109.608 -2.718 0.140 0.851
N9 C1 #1 C11 8 1 1 0 111.847 108.290 3.557 0.210 0.777
C1 O2 #2 C3 1 6 1 0 111.880 106.926 4.954 0.622 1.197
O2 C3 #3 N4 6 1 8 0 112.576 112.223 0.353 0.004 1.333
O2 C3 #3 C10 6 1 1 0 109.337 108.133 1.204 0.031 0.992
O2 C3 #3 C31 6 1 1 0 107.115 108.133 -1.018 0.023 0.992
N4 C3 #3 C10 8 1 1 0 107.695 108.290 -0.595 0.006 0.777
N4 C3 #3 C31 8 1 1 0 112.307 108.290 4.017 0.267 0.777
C10 C3 #3 C31 1 1 1 0 107.685 109.608 -1.923 0.070 0.851
C3 N4 #4 C5 1 8 1 0 109.075 107.018 2.057 0.100 1.090
C3 N4 #4 N41 1 8 8 0 111.897 105.708 6.189 1.082 1.347
C5 N4 #4 N41 1 8 8 0 112.606 105.708 6.898 1.337 1.347
N4 C5 #5 C6 8 1 1 0 106.677 108.290 -1.613 0.045 0.777
N4 C5 #5 N9 8 1 8 0 112.332 110.856 1.476 0.057 1.203
N4 C5 #5 C51 8 1 1 0 112.189 108.290 3.899 0.252 0.777
C6 C5 #5 N9 1 1 8 0 108.604 108.290 0.314 0.002 0.777
C6 C5 #5 C51 1 1 1 0 105.769 109.608 -3.839 0.282 0.851
N9 C5 #5 C51 8 1 1 0 110.900 108.290 2.610 0.114 0.777
C5 C6 #6 C7 1 1 1 0 110.724 109.608 1.116 0.023 0.851
C5 C6 #6 H61 1 1 5 0 110.078 110.549 -0.471 0.003 0.636
C5 C6 #6 H62 1 1 5 0 110.099 110.549 -0.450 0.003 0.636
C7 C6 #6 H61 1 1 5 0 109.733 110.549 -0.816 0.009 0.636
C7 C6 #6 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636
H61 C6 #6 H62 5 1 5 0 106.271 108.836 -2.565 0.076 0.516
C6 C7 #7 C8 1 1 1 0 107.340 109.608 -2.268 0.097 0.851
C6 C7 #7 C10 1 1 1 0 108.482 109.608 -1.126 0.024 0.851
C6 C7 #7 C71 1 1 1 0 111.226 109.608 1.618 0.048 0.851
C8 C7 #7 C10 1 1 1 0 107.067 109.608 -2.541 0.123 0.851
C8 C7 #7 C71 1 1 1 0 111.304 109.608 1.696 0.053 0.851
C10 C7 #7 C71 1 1 1 0 111.233 109.608 1.625 0.049 0.851
C1 C8 #8 C7 1 1 1 0 109.339 109.608 -0.269 0.001 0.851
C1 C8 #8 H81 1 1 5 0 110.641 110.549 0.092 0.000 0.636
C1 C8 #8 H82 1 1 5 0 109.939 110.549 -0.610 0.005 0.636
C7 C8 #8 H81 1 1 5 0 110.743 110.549 0.194 0.001 0.636
C7 C8 #8 H82 1 1 5 0 109.074 110.549 -1.475 0.031 0.636
H81 C8 #8 H82 5 1 5 0 107.067 108.836 -1.769 0.036 0.516
C1 N9 #9 C5 1 8 1 0 108.528 107.018 1.510 0.054 1.090
C1 N9 #9 N91 1 8 8 0 110.506 105.708 4.798 0.657 1.347
C5 N9 #9 N91 1 8 8 0 111.679 105.708 5.971 1.009 1.347
C3 C10 #10 C7 1 1 1 0 109.394 109.608 -0.214 0.001 0.851
C3 C10 #10 H101 1 1 5 0 110.677 110.549 0.128 0.000 0.636
C3 C10 #10 H102 1 1 5 0 109.915 110.549 -0.634 0.006 0.636
C7 C10 #10 H101 1 1 5 0 110.584 110.549 0.035 0.000 0.636
C7 C10 #10 H102 1 1 5 0 109.142 110.549 -1.407 0.028 0.636
H101 C10 #10 H102 5 1 5 0 107.093 108.836 -1.743 0.035 0.516
C1 C11 #11 H111 1 1 5 0 111.703 110.549 1.154 0.018 0.636
C1 C11 #11 H112 1 1 5 0 112.235 110.549 1.686 0.039 0.636
C1 C11 #11 H113 1 1 5 0 110.486 110.549 -0.063 0.000 0.636
H111 C11 #11 H112 5 1 5 0 108.741 108.836 -0.095 0.000 0.516
H111 C11 #11 H113 5 1 5 0 108.105 108.836 -0.731 0.006 0.516
H112 C11 #11 H113 5 1 5 0 105.292 108.836 -3.544 0.146 0.516
C3 C31 #12 H311 1 1 5 0 111.856 110.549 1.307 0.024 0.636
C3 C31 #12 H312 1 1 5 0 110.515 110.549 -0.034 0.000 0.636
C3 C31 #12 H313 1 1 5 0 111.730 110.549 1.181 0.019 0.636
H311 C31 #12 H312 5 1 5 0 108.106 108.836 -0.730 0.006 0.516
H311 C31 #12 H313 5 1 5 0 108.811 108.836 -0.025 0.000 0.516
H312 C31 #12 H313 5 1 5 0 105.564 108.836 -3.272 0.124 0.516
N4 N41 #13 H411 8 8 23 0 109.547 108.917 0.630 0.007 0.792
N4 N41 #13 H412 8 8 23 0 108.348 108.917 -0.569 0.006 0.792
H411 N41 #13 H412 23 8 23 0 104.342 105.998 -1.656 0.036 0.595
C5 C51 #14 H511 1 1 5 0 110.933 110.549 0.384 0.002 0.636
C5 C51 #14 H512 1 1 5 0 113.168 110.549 2.619 0.094 0.636
C5 C51 #14 H513 1 1 5 0 110.889 110.549 0.340 0.002 0.636
H511 C51 #14 H512 5 1 5 0 107.205 108.836 -1.631 0.030 0.516
H511 C51 #14 H513 5 1 5 0 107.350 108.836 -1.486 0.025 0.516
H512 C51 #14 H513 5 1 5 0 107.017 108.836 -1.819 0.038 0.516
C7 C71 #15 H711 1 1 5 0 111.106 110.549 0.557 0.004 0.636
C7 C71 #15 H712 1 1 5 0 111.147 110.549 0.598 0.005 0.636
C7 C71 #15 H713 1 1 5 0 111.166 110.549 0.617 0.005 0.636
H711 C71 #15 H712 5 1 5 0 107.767 108.836 -1.069 0.013 0.516
H711 C71 #15 H713 5 1 5 0 107.750 108.836 -1.086 0.013 0.516
H712 C71 #15 H713 5 1 5 0 107.740 108.836 -1.096 0.014 0.516
N9 N91 #16 H911 8 8 23 0 109.150 108.917 0.233 0.001 0.792
N9 N91 #16 H912 8 8 23 0 108.517 108.917 -0.400 0.003 0.792
H911 N91 #16 H912 23 8 23 0 104.919 105.998 -1.079 0.015 0.595
TOTAL ANGLE STRAIN ENERGY = 7.9834
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
O2 C1 #1 C8 6 1 1 0 110.154 2.021 0.014 0.029 0.417
C8 C1 #1 O2 1 1 6 0 110.154 2.021 0.037 0.032 0.173
O2 C1 #1 N9 6 1 8 0 110.351 -1.872 0.014 -0.019 0.300
N9 C1 #1 O2 8 1 6 0 110.351 -1.872 0.036 -0.051 0.300
O2 C1 #1 C11 6 1 1 0 107.324 -0.809 0.014 -0.012 0.417
C11 C1 #1 O2 1 1 6 0 107.324 -0.809 0.032 -0.011 0.173
C8 C1 #1 N9 1 1 8 0 110.181 1.891 0.037 0.024 0.136
N9 C1 #1 C8 8 1 1 0 110.181 1.891 0.036 0.049 0.282
C8 C1 #1 C11 1 1 1 0 106.890 -2.718 0.037 -0.051 0.206
C11 C1 #1 C8 1 1 1 0 106.890 -2.718 0.032 -0.046 0.206
N9 C1 #1 C11 8 1 1 0 111.847 3.557 0.036 0.092 0.282
C11 C1 #1 N9 1 1 8 0 111.847 3.557 0.032 0.039 0.136
C1 O2 #2 C3 1 6 1 0 111.880 4.954 0.014 0.052 0.309
C3 O2 #2 C1 1 6 1 0 111.880 4.954 0.021 0.081 0.309
O2 C3 #3 N4 6 1 8 0 112.576 0.353 0.021 0.006 0.300
N4 C3 #3 O2 8 1 6 0 112.576 0.353 0.034 0.009 0.300
O2 C3 #3 C10 6 1 1 0 109.337 1.204 0.021 0.027 0.417
C10 C3 #3 O2 1 1 6 0 109.337 1.204 0.039 0.021 0.173
O2 C3 #3 C31 6 1 1 0 107.115 -1.018 0.021 -0.022 0.417
C31 C3 #3 O2 1 1 6 0 107.115 -1.018 0.029 -0.013 0.173
N4 C3 #3 C10 8 1 1 0 107.695 -0.595 0.034 -0.014 0.282
C10 C3 #3 N4 1 1 8 0 107.695 -0.595 0.039 -0.008 0.136
N4 C3 #3 C31 8 1 1 0 112.307 4.017 0.034 0.095 0.282
C31 C3 #3 N4 1 1 8 0 112.307 4.017 0.029 0.040 0.136
C10 C3 #3 C31 1 1 1 0 107.685 -1.923 0.039 -0.039 0.206
C31 C3 #3 C10 1 1 1 0 107.685 -1.923 0.029 -0.029 0.206
C3 N4 #4 C5 1 8 1 0 109.075 2.057 0.034 0.054 0.312
C5 N4 #4 C3 1 8 1 0 109.075 2.057 0.045 0.073 0.312
C3 N4 #4 N41 1 8 8 0 111.897 6.189 0.034 0.156 0.300
N41 N4 #4 C3 8 8 1 0 111.897 6.189 0.049 0.231 0.300
C5 N4 #4 N41 1 8 8 0 112.606 6.898 0.045 0.235 0.300
N41 N4 #4 C5 8 8 1 0 112.606 6.898 0.049 0.257 0.300
N4 C5 #5 C6 8 1 1 0 106.677 -1.613 0.045 -0.052 0.282
C6 C5 #5 N4 1 1 8 0 106.677 -1.613 0.050 -0.028 0.136
N4 C5 #5 N9 8 1 8 0 112.332 1.476 0.045 0.050 0.300
N9 C5 #5 N4 8 1 8 0 112.332 1.476 0.048 0.054 0.300
N4 C5 #5 C51 8 1 1 0 112.189 3.899 0.045 0.125 0.282
C51 C5 #5 N4 1 1 8 0 112.189 3.899 0.040 0.053 0.136
C6 C5 #5 N9 1 1 8 0 108.604 0.314 0.050 0.005 0.136
N9 C5 #5 C6 8 1 1 0 108.604 0.314 0.048 0.011 0.282
C6 C5 #5 C51 1 1 1 0 105.769 -3.839 0.050 -0.099 0.206
C51 C5 #5 C6 1 1 1 0 105.769 -3.839 0.040 -0.079 0.206
N9 C5 #5 C51 8 1 1 0 110.900 2.610 0.048 0.089 0.282
C51 C5 #5 N9 1 1 8 0 110.900 2.610 0.040 0.035 0.136
C5 C6 #6 C7 1 1 1 0 110.724 1.116 0.050 0.029 0.206
C7 C6 #6 C5 1 1 1 0 110.724 1.116 0.028 0.016 0.206
C5 C6 #6 H61 1 1 5 0 110.078 -0.471 0.050 -0.013 0.227
H61 C6 #6 C5 5 1 1 0 110.078 -0.471 0.006 -0.001 0.070
C5 C6 #6 H62 1 1 5 0 110.099 -0.450 0.050 -0.013 0.227
H62 C6 #6 C5 5 1 1 0 110.099 -0.450 0.006 0.000 0.070
C7 C6 #6 H61 1 1 5 0 109.733 -0.816 0.028 -0.013 0.227
H61 C6 #6 C7 5 1 1 0 109.733 -0.816 0.006 -0.001 0.070
C7 C6 #6 H62 1 1 5 0 109.839 -0.710 0.028 -0.011 0.227
H62 C6 #6 C7 5 1 1 0 109.839 -0.710 0.006 -0.001 0.070
H61 C6 #6 H62 5 1 5 0 106.271 -2.565 0.006 -0.005 0.115
H62 C6 #6 H61 5 1 5 0 106.271 -2.565 0.006 -0.005 0.115
C6 C7 #7 C8 1 1 1 0 107.340 -2.268 0.028 -0.033 0.206
C8 C7 #7 C6 1 1 1 0 107.340 -2.268 0.023 -0.027 0.206
C6 C7 #7 C10 1 1 1 0 108.482 -1.126 0.028 -0.016 0.206
C10 C7 #7 C6 1 1 1 0 108.482 -1.126 0.028 -0.017 0.206
C6 C7 #7 C71 1 1 1 0 111.226 1.618 0.028 0.024 0.206
C71 C7 #7 C6 1 1 1 0 111.226 1.618 0.020 0.017 0.206
C8 C7 #7 C10 1 1 1 0 107.067 -2.541 0.023 -0.030 0.206
C10 C7 #7 C8 1 1 1 0 107.067 -2.541 0.028 -0.037 0.206
C8 C7 #7 C71 1 1 1 0 111.304 1.696 0.023 0.020 0.206
C71 C7 #7 C8 1 1 1 0 111.304 1.696 0.020 0.017 0.206
C10 C7 #7 C71 1 1 1 0 111.233 1.625 0.028 0.024 0.206
C71 C7 #7 C10 1 1 1 0 111.233 1.625 0.020 0.017 0.206
C1 C8 #8 C7 1 1 1 0 109.339 -0.269 0.037 -0.005 0.206
C7 C8 #8 C1 1 1 1 0 109.339 -0.269 0.023 -0.003 0.206
C1 C8 #8 H81 1 1 5 0 110.641 0.092 0.037 0.002 0.227
H81 C8 #8 C1 5 1 1 0 110.641 0.092 0.005 0.000 0.070
C1 C8 #8 H82 1 1 5 0 109.939 -0.610 0.037 -0.013 0.227
H82 C8 #8 C1 5 1 1 0 109.939 -0.610 0.006 -0.001 0.070
C7 C8 #8 H81 1 1 5 0 110.743 0.194 0.023 0.003 0.227
H81 C8 #8 C7 5 1 1 0 110.743 0.194 0.005 0.000 0.070
C7 C8 #8 H82 1 1 5 0 109.074 -1.475 0.023 -0.019 0.227
H82 C8 #8 C7 5 1 1 0 109.074 -1.475 0.006 -0.001 0.070
H81 C8 #8 H82 5 1 5 0 107.067 -1.769 0.005 -0.003 0.115
H82 C8 #8 H81 5 1 5 0 107.067 -1.769 0.006 -0.003 0.115
C1 N9 #9 C5 1 8 1 0 108.528 1.510 0.036 0.043 0.312
C5 N9 #9 C1 1 8 1 0 108.528 1.510 0.048 0.057 0.312
C1 N9 #9 N91 1 8 8 0 110.506 4.798 0.036 0.131 0.300
N91 N9 #9 C1 8 8 1 0 110.506 4.798 0.068 0.247 0.300
C5 N9 #9 N91 1 8 8 0 111.679 5.971 0.048 0.217 0.300
N91 N9 #9 C5 8 8 1 0 111.679 5.971 0.068 0.307 0.300
C3 C10 #10 C7 1 1 1 0 109.394 -0.214 0.039 -0.004 0.206
C7 C10 #10 C3 1 1 1 0 109.394 -0.214 0.028 -0.003 0.206
C3 C10 #10 H101 1 1 5 0 110.677 0.128 0.039 0.003 0.227
H101 C10 #10 C3 5 1 1 0 110.677 0.128 0.005 0.000 0.070
C3 C10 #10 H102 1 1 5 0 109.915 -0.634 0.039 -0.014 0.227
H102 C10 #10 C3 5 1 1 0 109.915 -0.634 0.006 -0.001 0.070
C7 C10 #10 H101 1 1 5 0 110.584 0.035 0.028 0.001 0.227
H101 C10 #10 C7 5 1 1 0 110.584 0.035 0.005 0.000 0.070
C7 C10 #10 H102 1 1 5 0 109.142 -1.407 0.028 -0.023 0.227
H102 C10 #10 C7 5 1 1 0 109.142 -1.407 0.006 -0.001 0.070
H101 C10 #10 H102 5 1 5 0 107.093 -1.743 0.005 -0.003 0.115
H102 C10 #10 H101 5 1 5 0 107.093 -1.743 0.006 -0.003 0.115
C1 C11 #11 H111 1 1 5 0 111.703 1.154 0.032 0.021 0.227
H111 C11 #11 C1 5 1 1 0 111.703 1.154 0.002 0.000 0.070
C1 C11 #11 H112 1 1 5 0 112.235 1.686 0.032 0.031 0.227
H112 C11 #11 C1 5 1 1 0 112.235 1.686 0.002 0.001 0.070
C1 C11 #11 H113 1 1 5 0 110.486 -0.063 0.032 -0.001 0.227
H113 C11 #11 C1 5 1 1 0 110.486 -0.063 0.004 0.000 0.070
H111 C11 #11 H112 5 1 5 0 108.741 -0.095 0.002 0.000 0.115
H112 C11 #11 H111 5 1 5 0 108.741 -0.095 0.002 0.000 0.115
H111 C11 #11 H113 5 1 5 0 108.105 -0.731 0.002 -0.001 0.115
H113 C11 #11 H111 5 1 5 0 108.105 -0.731 0.004 -0.001 0.115
H112 C11 #11 H113 5 1 5 0 105.292 -3.544 0.002 -0.003 0.115
H113 C11 #11 H112 5 1 5 0 105.292 -3.544 0.004 -0.004 0.115
C3 C31 #12 H311 1 1 5 0 111.856 1.307 0.029 0.022 0.227
H311 C31 #12 C3 5 1 1 0 111.856 1.307 0.002 0.001 0.070
C3 C31 #12 H312 1 1 5 0 110.515 -0.034 0.029 -0.001 0.227
H312 C31 #12 C3 5 1 1 0 110.515 -0.034 0.004 0.000 0.070
C3 C31 #12 H313 1 1 5 0 111.730 1.181 0.029 0.020 0.227
H313 C31 #12 C3 5 1 1 0 111.730 1.181 0.003 0.001 0.070
H311 C31 #12 H312 5 1 5 0 108.106 -0.730 0.002 0.000 0.115
H312 C31 #12 H311 5 1 5 0 108.106 -0.730 0.004 -0.001 0.115
H311 C31 #12 H313 5 1 5 0 108.811 -0.025 0.002 0.000 0.115
H313 C31 #12 H311 5 1 5 0 108.811 -0.025 0.003 0.000 0.115
H312 C31 #12 H313 5 1 5 0 105.564 -3.272 0.004 -0.004 0.115
H313 C31 #12 H312 5 1 5 0 105.564 -3.272 0.003 -0.003 0.115
N4 N41 #13 H411 8 8 23 0 109.547 0.630 0.049 0.023 0.300
H411 N41 #13 N4 23 8 8 0 109.547 0.630 0.003 0.000 0.100
N4 N41 #13 H412 8 8 23 0 108.348 -0.569 0.049 -0.021 0.300
H412 N41 #13 N4 23 8 8 0 108.348 -0.569 0.008 -0.001 0.100
H411 N41 #13 H412 23 8 23 0 104.342 -1.656 0.003 -0.002 0.190
H412 N41 #13 H411 23 8 23 0 104.342 -1.656 0.008 -0.007 0.190
C5 C51 #14 H511 1 1 5 0 110.933 0.384 0.040 0.009 0.227
H511 C51 #14 C5 5 1 1 0 110.933 0.384 0.004 0.000 0.070
C5 C51 #14 H512 1 1 5 0 113.168 2.619 0.040 0.059 0.227
H512 C51 #14 C5 5 1 1 0 113.168 2.619 0.002 0.001 0.070
C5 C51 #14 H513 1 1 5 0 110.889 0.340 0.040 0.008 0.227
H513 C51 #14 C5 5 1 1 0 110.889 0.340 0.004 0.000 0.070
H511 C51 #14 H512 5 1 5 0 107.205 -1.631 0.004 -0.002 0.115
H512 C51 #14 H511 5 1 5 0 107.205 -1.631 0.002 -0.001 0.115
H511 C51 #14 H513 5 1 5 0 107.350 -1.486 0.004 -0.002 0.115
H513 C51 #14 H511 5 1 5 0 107.350 -1.486 0.004 -0.002 0.115
H512 C51 #14 H513 5 1 5 0 107.017 -1.819 0.002 -0.001 0.115
H513 C51 #14 H512 5 1 5 0 107.017 -1.819 0.004 -0.002 0.115
C7 C71 #15 H711 1 1 5 0 111.106 0.557 0.020 0.006 0.227
H711 C71 #15 C7 5 1 1 0 111.106 0.557 0.002 0.000 0.070
C7 C71 #15 H712 1 1 5 0 111.147 0.598 0.020 0.007 0.227
H712 C71 #15 C7 5 1 1 0 111.147 0.598 0.003 0.000 0.070
C7 C71 #15 H713 1 1 5 0 111.166 0.617 0.020 0.007 0.227
H713 C71 #15 C7 5 1 1 0 111.166 0.617 0.003 0.000 0.070
H711 C71 #15 H712 5 1 5 0 107.767 -1.069 0.002 -0.001 0.115
H712 C71 #15 H711 5 1 5 0 107.767 -1.069 0.003 -0.001 0.115
H711 C71 #15 H713 5 1 5 0 107.750 -1.086 0.002 -0.001 0.115
H713 C71 #15 H711 5 1 5 0 107.750 -1.086 0.003 -0.001 0.115
H712 C71 #15 H713 5 1 5 0 107.740 -1.096 0.003 -0.001 0.115
H713 C71 #15 H712 5 1 5 0 107.740 -1.096 0.003 -0.001 0.115
N9 N91 #16 H911 8 8 23 0 109.150 0.233 0.068 0.012 0.300
H911 N91 #16 N9 23 8 8 0 109.150 0.233 0.004 0.000 0.100
N9 N91 #16 H912 8 8 23 0 108.517 -0.400 0.068 -0.021 0.300
H912 N91 #16 N9 23 8 8 0 108.517 -0.400 0.011 -0.001 0.100
H911 N91 #16 H912 23 8 23 0 104.919 -1.079 0.004 -0.002 0.190
H912 N91 #16 H911 23 8 23 0 104.919 -1.079 0.011 -0.006 0.190
TOTAL STRETCH-BEND STRAIN ENERGY = 2.4407
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C3 N4 C5 N41 #13 1 8 1 8 -49.253 0.000 0.000
C3 N4 N41 C5 #5 1 8 8 1 50.504 0.000 0.000
C5 N4 N41 C3 #3 1 8 8 1 -50.859 0.000 0.000
C1 N9 C5 N91 #16 1 8 1 8 51.957 0.000 0.000
C1 N9 N91 C5 #5 1 8 8 1 -52.868 0.000 0.000
C5 N9 N91 C1 #1 1 8 8 1 53.472 0.000 0.000
N4 N41 H411 H412 #18 8 8 23 23 -60.704 0.000 0.000
N4 N41 H412 H411 #17 8 8 23 23 59.981 0.000 0.000
H411 N41 H412 N4 #4 23 8 23 8 -58.026 0.000 0.000
N9 N91 H911 H912 #20 8 8 23 23 -60.172 0.000 0.000
N9 N91 H912 H911 #19 8 8 23 23 59.798 0.000 0.000
H911 N91 H912 N9 #9 23 8 23 8 -58.006 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
C1 O2 #2 C3 #3 N4 1 6 1 8 0 58.085 0.001 0.000 0.000 0.200
C1 O2 #2 C3 #3 C10 1 6 1 1 0 -61.570 0.083 -0.681 0.755 0.755
C1 O2 #2 C3 #3 C31 1 6 1 1 0 -177.988 0.003 -0.681 0.755 0.755
C1 C8 #8 C7 #7 C6 1 1 1 1 0 -58.390 0.573 0.103 0.681 0.332
C1 C8 #8 C7 #7 C10 1 1 1 1 0 57.922 0.569 0.103 0.681 0.332
C1 C8 #8 C7 #7 C71 1 1 1 1 0 179.682 0.000 0.103 0.681 0.332
C1 N9 #9 C5 #5 N4 1 8 1 8 0 -56.129 -0.202 0.000 -0.300 0.500
C1 N9 #9 C5 #5 C6 1 8 1 1 0 61.622 0.285 -0.439 0.786 0.272
C1 N9 #9 C5 #5 C51 1 8 1 1 0 177.437 0.003 -0.439 0.786 0.272
C1 N9 #9 N91 #16 H911 1 8 8 23 0 -87.699 0.165 0.000 0.000 0.375
C1 N9 #9 N91 #16 H912 1 8 8 23 0 26.112 0.225 0.000 0.000 0.375
O2 C1 #1 C8 #8 C7 6 1 1 1 0 -59.611 0.789 -0.688 1.757 0.477
O2 C1 #1 C8 #8 H81 6 1 1 5 0 178.160 0.002 -0.654 1.072 0.279
O2 C1 #1 C8 #8 H82 6 1 1 5 0 60.107 0.316 -0.654 1.072 0.279
O2 C1 #1 N9 #9 C5 6 1 8 1 0 58.502 -0.217 0.000 -0.300 0.500
O2 C1 #1 N9 #9 N91 6 1 8 8 0 -64.270 -0.237 0.000 -0.300 0.500
O2 C1 #1 C11 #11 H111 6 1 1 5 0 176.333 0.006 -0.654 1.072 0.279
O2 C1 #1 C11 #11 H112 6 1 1 5 0 53.900 0.187 -0.654 1.072 0.279
O2 C1 #1 C11 #11 H113 6 1 1 5 0 -63.286 0.383 -0.654 1.072 0.279
O2 C3 #3 N4 #4 C5 6 1 8 1 0 -53.073 -0.175 0.000 -0.300 0.500
O2 C3 #3 N4 #4 N41 6 1 8 8 0 72.191 -0.223 0.000 -0.300 0.500
O2 C3 #3 C10 #10 C7 6 1 1 1 0 60.126 0.806 -0.688 1.757 0.477
O2 C3 #3 C10 #10 H101 6 1 1 5 0 -177.785 0.002 -0.654 1.072 0.279
O2 C3 #3 C10 #10 H102 6 1 1 5 0 -59.695 0.307 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H311 6 1 1 5 0 -178.301 0.001 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H312 6 1 1 5 0 61.194 0.339 -0.654 1.072 0.279
O2 C3 #3 C31 #12 H313 6 1 1 5 0 -56.034 0.231 -0.654 1.072 0.279
C3 O2 #2 C1 #1 C8 1 6 1 1 0 61.496 0.081 -0.681 0.755 0.755
C3 O2 #2 C1 #1 N9 1 6 1 8 0 -60.381 0.000 0.000 0.000 0.200
C3 O2 #2 C1 #1 C11 1 6 1 1 0 177.515 0.004 -0.681 0.755 0.755
C3 N4 #4 C5 #5 C6 1 8 1 1 0 -65.797 0.351 -0.439 0.786 0.272
C3 N4 #4 C5 #5 N9 1 8 1 8 0 53.091 -0.176 0.000 -0.300 0.500
C3 N4 #4 C5 #5 C51 1 8 1 1 0 178.826 0.001 -0.439 0.786 0.272
C3 N4 #4 N41 #13 H411 1 8 8 23 0 152.515 0.163 0.000 0.000 0.375
C3 N4 #4 N41 #13 H412 1 8 8 23 0 -94.239 0.229 0.000 0.000 0.375
C3 C10 #10 C7 #7 C6 1 1 1 1 0 57.039 0.561 0.103 0.681 0.332
C3 C10 #10 C7 #7 C8 1 1 1 1 0 -58.514 0.574 0.103 0.681 0.332
C3 C10 #10 C7 #7 C71 1 1 1 1 0 179.682 0.000 0.103 0.681 0.332
N4 C3 #3 C10 #10 C7 8 1 1 1 0 -62.492 -1.106 -1.420 -0.092 1.101
N4 C3 #3 C10 #10 H101 8 1 1 5 0 59.597 -1.479 -0.744 -1.235 0.337
N4 C3 #3 C10 #10 H102 8 1 1 5 0 177.688 -0.001 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H311 8 1 1 5 0 -54.209 -1.394 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H312 8 1 1 5 0 -174.714 -0.006 -0.744 -1.235 0.337
N4 C3 #3 C31 #12 H313 8 1 1 5 0 68.058 -1.559 -0.744 -1.235 0.337
N4 C5 #5 C6 #6 C7 8 1 1 1 0 60.567 -1.128 -1.420 -0.092 1.101
N4 C5 #5 C6 #6 H61 8 1 1 5 0 -60.943 -1.496 -0.744 -1.235 0.337
N4 C5 #5 C6 #6 H62 8 1 1 5 0 -177.776 -0.001 -0.744 -1.235 0.337
N4 C5 #5 N9 #9 N91 8 1 8 8 0 65.931 -0.238 0.000 -0.300 0.500
N4 C5 #5 C51 #14 H511 8 1 1 5 0 55.763 -1.421 -0.744 -1.235 0.337
N4 C5 #5 C51 #14 H512 8 1 1 5 0 -64.779 -1.536 -0.744 -1.235 0.337
N4 C5 #5 C51 #14 H513 8 1 1 5 0 174.954 -0.005 -0.744 -1.235 0.337
C5 N4 #4 C3 #3 C10 1 8 1 1 0 67.529 0.378 -0.439 0.786 0.272
C5 N4 #4 C3 #3 C31 1 8 1 1 0 -174.075 0.014 -0.439 0.786 0.272
C5 N4 #4 N41 #13 H411 1 8 8 23 0 -84.194 0.131 0.000 0.000 0.375
C5 N4 #4 N41 #13 H412 1 8 8 23 0 29.052 0.197 0.000 0.000 0.375
C5 C6 #6 C7 #7 C8 1 1 1 1 0 58.553 0.574 0.103 0.681 0.332
C5 C6 #6 C7 #7 C10 1 1 1 1 0 -56.821 0.559 0.103 0.681 0.332
C5 C6 #6 C7 #7 C71 1 1 1 1 0 -179.469 0.000 0.103 0.681 0.332
C5 N9 #9 C1 #1 C8 1 8 1 1 0 -63.359 0.312 -0.439 0.786 0.272
C5 N9 #9 C1 #1 C11 1 8 1 1 0 177.900 0.002 -0.439 0.786 0.272
C5 N9 #9 N91 #16 H911 1 8 8 23 0 151.386 0.174 0.000 0.000 0.375
C5 N9 #9 N91 #16 H912 1 8 8 23 0 -94.804 0.234 0.000 0.000 0.375
C6 C5 #5 N4 #4 N41 1 1 8 8 0 169.354 0.028 0.000 -0.300 0.500
C6 C5 #5 N9 #9 N91 1 1 8 8 0 -176.318 0.003 0.000 -0.300 0.500
C6 C5 #5 C51 #14 H511 1 1 1 5 0 -60.164 0.004 0.639 -0.630 0.264
C6 C5 #5 C51 #14 H512 1 1 1 5 0 179.294 0.000 0.639 -0.630 0.264
C6 C5 #5 C51 #14 H513 1 1 1 5 0 59.027 0.021 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H81 1 1 1 5 0 63.779 -0.044 0.639 -0.630 0.264
C6 C7 #7 C8 #8 H82 1 1 1 5 0 -178.639 0.000 0.639 -0.630 0.264
C6 C7 #7 C10 #10 H101 1 1 1 5 0 -65.106 -0.060 0.639 -0.630 0.264
C6 C7 #7 C10 #10 H102 1 1 1 5 0 177.333 0.000 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H711 1 1 1 5 0 60.458 0.000 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H712 1 1 1 5 0 -59.543 0.013 0.639 -0.630 0.264
C6 C7 #7 C71 #15 H713 1 1 1 5 0 -179.550 0.000 0.639 -0.630 0.264
C7 C6 #6 C5 #5 N9 1 1 1 8 0 -60.722 -1.127 -1.420 -0.092 1.101
C7 C6 #6 C5 #5 C51 1 1 1 1 0 -179.812 0.000 0.103 0.681 0.332
C7 C8 #8 C1 #1 N9 1 1 1 8 0 62.366 -1.107 -1.420 -0.092 1.101
C7 C8 #8 C1 #1 C11 1 1 1 1 0 -175.902 0.007 0.103 0.681 0.332
C7 C10 #10 C3 #3 C31 1 1 1 1 0 176.181 0.006 0.103 0.681 0.332
C8 C1 #1 N9 #9 N91 1 1 8 8 0 173.869 0.009 0.000 -0.300 0.500
C8 C1 #1 C11 #11 H111 1 1 1 5 0 -65.510 -0.064 0.639 -0.630 0.264
C8 C1 #1 C11 #11 H112 1 1 1 5 0 172.058 0.002 0.639 -0.630 0.264
C8 C1 #1 C11 #11 H113 1 1 1 5 0 54.871 0.087 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H61 1 1 1 5 0 -179.734 0.000 0.639 -0.630 0.264
C8 C7 #7 C6 #6 H62 1 1 1 5 0 -63.256 -0.037 0.639 -0.630 0.264
C8 C7 #7 C10 #10 H101 1 1 1 5 0 179.341 0.000 0.639 -0.630 0.264
C8 C7 #7 C10 #10 H102 1 1 1 5 0 61.780 -0.018 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H711 1 1 1 5 0 -179.896 0.000 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H712 1 1 1 5 0 60.103 0.005 0.639 -0.630 0.264
C8 C7 #7 C71 #15 H713 1 1 1 5 0 -59.904 0.008 0.639 -0.630 0.264
N9 C1 #1 C8 #8 H81 8 1 1 5 0 -59.863 -1.482 -0.744 -1.235 0.337
N9 C1 #1 C8 #8 H82 8 1 1 5 0 -177.916 -0.001 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H111 8 1 1 5 0 55.166 -1.411 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H112 8 1 1 5 0 -67.267 -1.554 -0.744 -1.235 0.337
N9 C1 #1 C11 #11 H113 8 1 1 5 0 175.547 -0.004 -0.744 -1.235 0.337
N9 C5 #5 N4 #4 N41 8 1 8 8 0 -71.759 -0.225 0.000 -0.300 0.500
N9 C5 #5 C6 #6 H61 8 1 1 5 0 177.768 -0.001 -0.744 -1.235 0.337
N9 C5 #5 C6 #6 H62 8 1 1 5 0 60.934 -1.496 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H511 8 1 1 5 0 -177.724 -0.001 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H512 8 1 1 5 0 61.734 -1.506 -0.744 -1.235 0.337
N9 C5 #5 C51 #14 H513 8 1 1 5 0 -58.533 -1.464 -0.744 -1.235 0.337
C10 C3 #3 N4 #4 N41 1 1 8 8 0 -167.207 0.039 0.000 -0.300 0.500
C10 C3 #3 C31 #12 H311 1 1 1 5 0 64.194 -0.049 0.639 -0.630 0.264
C10 C3 #3 C31 #12 H312 1 1 1 5 0 -56.311 0.063 0.639 -0.630 0.264
C10 C3 #3 C31 #12 H313 1 1 1 5 0 -173.539 0.002 0.639 -0.630 0.264
C10 C7 #7 C6 #6 H61 1 1 1 5 0 64.891 -0.057 0.639 -0.630 0.264
C10 C7 #7 C6 #6 H62 1 1 1 5 0 -178.631 0.000 0.639 -0.630 0.264
C10 C7 #7 C8 #8 H81 1 1 1 5 0 -179.909 0.000 0.639 -0.630 0.264
C10 C7 #7 C8 #8 H82 1 1 1 5 0 -62.327 -0.025 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H711 1 1 1 5 0 -60.590 -0.002 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H712 1 1 1 5 0 179.409 0.000 0.639 -0.630 0.264
C10 C7 #7 C71 #15 H713 1 1 1 5 0 59.402 0.015 0.639 -0.630 0.264
C11 C1 #1 C8 #8 H81 1 1 1 5 0 61.868 -0.019 0.639 -0.630 0.264
C11 C1 #1 C8 #8 H82 1 1 1 5 0 -56.184 0.065 0.639 -0.630 0.264
C11 C1 #1 N9 #9 N91 1 1 8 8 0 55.128 -0.194 0.000 -0.300 0.500
C31 C3 #3 N4 #4 N41 1 1 8 8 0 -48.811 -0.128 0.000 -0.300 0.500
C31 C3 #3 C10 #10 H101 1 1 1 5 0 -61.729 -0.017 0.639 -0.630 0.264
C31 C3 #3 C10 #10 H102 1 1 1 5 0 56.361 0.062 0.639 -0.630 0.264
N41 N4 #4 C5 #5 C51 8 8 1 1 0 53.977 -0.184 0.000 -0.300 0.500
C51 C5 #5 C6 #6 H61 1 1 1 5 0 58.678 0.026 0.639 -0.630 0.264
C51 C5 #5 C6 #6 H62 1 1 1 5 0 -58.155 0.034 0.639 -0.630 0.264
C51 C5 #5 N9 #9 N91 1 1 8 8 0 -60.503 -0.227 0.000 -0.300 0.500
C71 C7 #7 C6 #6 H61 1 1 1 5 0 -57.757 0.040 0.639 -0.630 0.264
C71 C7 #7 C6 #6 H62 1 1 1 5 0 58.721 0.026 0.639 -0.630 0.264
C71 C7 #7 C8 #8 H81 1 1 1 5 0 -58.150 0.034 0.639 -0.630 0.264
C71 C7 #7 C8 #8 H82 1 1 1 5 0 59.433 0.015 0.639 -0.630 0.264
C71 C7 #7 C10 #10 H101 1 1 1 5 0 57.537 0.044 0.639 -0.630 0.264
C71 C7 #7 C10 #10 H102 1 1 1 5 0 -60.024 0.006 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = -14.6235
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
53.849 44.738 100.388 -55.650 18.200 -9.089
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
N4 #4 C1 #1 2.861 1.859 3.048 -1.188 -25.414 3.984 0.070
C5 #5 O2 #2 2.809 1.157 2.072 -0.915 -26.346 3.771 0.068
C6 #6 C1 #1 2.878 1.461 2.490 -1.029 0.000 3.938 0.068
C6 #6 O2 #2 3.434 -0.031 0.219 -0.250 0.000 3.771 0.068
C6 #6 C3 #3 2.894 1.366 2.360 -0.994 0.000 3.938 0.068
C7 #7 O2 #2 2.899 0.753 1.499 -0.747 0.000 3.771 0.068
C7 #7 N4 #4 2.916 1.484 2.536 -1.052 0.000 3.984 0.070
C8 #8 C3 #3 2.879 1.458 2.486 -1.028 0.000 3.938 0.068
C8 #8 N4 #4 3.491 0.028 0.358 -0.330 0.000 3.984 0.070
C8 #8 C5 #5 2.917 1.240 2.185 -0.946 0.000 3.938 0.068
N9 #9 C3 #3 2.840 2.023 3.268 -1.245 -25.599 3.984 0.070
N9 #9 C7 #7 2.957 1.246 2.208 -0.962 0.000 3.984 0.070
C10 #10 C1 #1 2.868 1.527 2.581 -1.054 0.000 3.938 0.068
C10 #10 C5 #5 2.924 1.200 2.131 -0.930 0.000 3.938 0.068
C10 #10 N9 #9 3.502 0.022 0.345 -0.324 0.000 3.984 0.070
C11 #11 C3 #3 3.709 -0.056 0.144 -0.200 0.000 3.938 0.068
C11 #11 N4 #4 4.285 -0.059 0.027 -0.087 0.000 3.984 0.070
C11 #11 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068
C11 #11 C6 #6 4.302 -0.054 0.021 -0.076 0.000 3.938 0.068
C11 #11 C7 #7 3.841 -0.066 0.093 -0.160 0.000 3.938 0.068
C11 #11 C10 #10 4.231 -0.058 0.027 -0.085 0.000 3.938 0.068
C31 #12 C1 #1 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068
C31 #12 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068
C31 #12 C6 #6 4.325 -0.053 0.020 -0.073 0.000 3.938 0.068
C31 #12 C7 #7 3.854 -0.067 0.089 -0.156 0.000 3.938 0.068
C31 #12 C8 #8 4.244 -0.057 0.026 -0.083 0.000 3.938 0.068
C31 #12 N9 #9 4.242 -0.062 0.031 -0.092 0.000 3.984 0.070
N41 #13 C1 #1 3.643 -0.036 0.214 -0.250 -35.607 3.984 0.070
N41 #13 O2 #2 3.033 0.479 1.101 -0.622 32.572 3.827 0.069
N41 #13 C6 #6 3.787 -0.062 0.133 -0.195 0.000 3.984 0.070
N41 #13 C7 #7 4.336 -0.057 0.023 -0.080 0.000 3.984 0.070
N41 #13 N9 #9 3.083 0.852 1.668 -0.816 30.904 4.028 0.072
N41 #13 C10 #10 3.770 -0.060 0.140 -0.200 0.000 3.984 0.070
N41 #13 C31 #12 2.859 1.874 3.067 -1.193 0.000 3.984 0.070
C51 #14 C1 #1 3.811 -0.065 0.103 -0.168 0.000 3.938 0.068
C51 #14 O2 #2 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068
C51 #14 C3 #3 3.824 -0.066 0.098 -0.164 0.000 3.938 0.068
C51 #14 C7 #7 3.863 -0.067 0.086 -0.154 0.000 3.938 0.068
C51 #14 C8 #8 4.307 -0.054 0.021 -0.075 0.000 3.938 0.068
C51 #14 C10 #10 4.327 -0.053 0.020 -0.073 0.000 3.938 0.068
C51 #14 N41 #13 2.934 1.375 2.386 -1.011 0.000 3.984 0.070
C71 #15 C1 #1 3.879 -0.067 0.082 -0.150 0.000 3.938 0.068
C71 #15 O2 #2 4.309 -0.045 0.012 -0.057 0.000 3.771 0.068
C71 #15 C3 #3 3.885 -0.068 0.081 -0.148 0.000 3.938 0.068
C71 #15 N4 #4 4.307 -0.058 0.025 -0.084 0.000 3.984 0.070
C71 #15 C5 #5 3.908 -0.068 0.075 -0.142 0.000 3.938 0.068
C71 #15 N9 #9 4.360 -0.056 0.022 -0.077 0.000 3.984 0.070
N91 #16 O2 #2 2.899 0.939 1.770 -0.831 34.054 3.827 0.069
N91 #16 C3 #3 3.507 0.018 0.338 -0.320 -36.965 3.984 0.070
N91 #16 N4 #4 3.020 1.131 2.064 -0.932 31.544 4.028 0.072
N91 #16 C6 #6 3.828 -0.065 0.116 -0.181 0.000 3.984 0.070
N91 #16 C7 #7 4.353 -0.056 0.022 -0.078 0.000 3.984 0.070
N91 #16 C8 #8 3.811 -0.064 0.123 -0.187 0.000 3.984 0.070
N91 #16 C10 #10 4.594 -0.044 0.011 -0.055 0.000 3.984 0.070
N91 #16 C11 #11 2.894 1.623 2.726 -1.103 0.000 3.984 0.070
N91 #16 C31 #12 4.582 -0.045 0.011 -0.056 0.000 3.984 0.070
N91 #16 N41 #13 2.866 2.134 3.436 -1.302 59.038 4.028 0.072
N91 #16 C51 #14 2.967 1.195 2.137 -0.942 0.000 3.984 0.070
H411 #17 C3 #3 3.282 -0.033 0.032 -0.065 14.800 3.276 0.033
H411 #17 C5 #5 2.874 0.012 0.167 -0.155 16.556 3.276 0.033
H411 #17 C51 #14 2.831 0.029 0.200 -0.171 0.000 3.276 0.033
H412 #18 C1 #1 3.401 -0.031 0.020 -0.052 19.050 3.276 0.033
H412 #18 C3 #3 2.924 -0.003 0.136 -0.139 16.579 3.276 0.033
H412 #18 C5 #5 2.472 0.474 0.884 -0.409 19.197 3.276 0.033
H412 #18 N9 #9 2.643 -0.017 0.018 -0.035 -23.974 2.657 0.017
H412 #18 C31 #12 3.539 -0.028 0.012 -0.040 0.000 3.276 0.033
H412 #18 C51 #14 2.810 0.038 0.217 -0.179 0.000 3.276 0.033
H412 #18 N91 #16 2.011 0.233 0.437 -0.205 -41.767 2.657 0.017
H911 #19 C1 #1 2.875 0.012 0.166 -0.155 16.859 3.276 0.033
H911 #19 C5 #5 3.301 -0.033 0.030 -0.063 14.450 3.276 0.033
H911 #19 C11 #11 2.820 0.033 0.209 -0.175 0.000 3.276 0.033
H912 #20 C1 #1 2.431 0.590 1.046 -0.456 19.876 3.276 0.033
H912 #20 O2 #2 2.424 -0.019 0.024 -0.043 -27.057 2.469 0.019
H912 #20 C3 #3 3.206 -0.033 0.043 -0.076 20.192 3.276 0.033
H912 #20 C5 #5 2.956 -0.010 0.119 -0.129 16.109 3.276 0.033
H912 #20 C11 #11 2.739 0.081 0.292 -0.212 0.000 3.276 0.033
H912 #20 N41 #13 2.689 -0.017 0.014 -0.031 -31.419 2.657 0.017
H912 #20 H412 #18 1.896 0.509 0.853 -0.344 22.113 2.614 0.022
H61 #21 C1 #1 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028
H61 #21 C3 #3 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028
H61 #21 N4 #4 2.697 0.554 0.958 -0.405 0.000 3.667 0.028
H61 #21 C8 #8 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028
H61 #21 N9 #9 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028
H61 #21 C10 #10 2.766 0.313 0.623 -0.310 0.000 3.599 0.028
H61 #21 C51 #14 2.690 0.457 0.827 -0.370 0.000 3.599 0.028
H61 #21 C71 #15 2.753 0.334 0.652 -0.318 0.000 3.599 0.028
H62 #22 C1 #1 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028
H62 #22 C3 #3 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028
H62 #22 N4 #4 3.416 -0.020 0.068 -0.088 0.000 3.667 0.028
H62 #22 C8 #8 2.728 0.380 0.718 -0.338 0.000 3.599 0.028
H62 #22 N9 #9 2.736 0.462 0.831 -0.369 0.000 3.667 0.028
H62 #22 C10 #10 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028
H62 #22 C51 #14 2.686 0.466 0.840 -0.373 0.000 3.599 0.028
H62 #22 C71 #15 2.763 0.318 0.630 -0.312 0.000 3.599 0.028
H81 #23 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035
H81 #23 C3 #3 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028
H81 #23 C5 #5 3.332 -0.019 0.074 -0.093 0.000 3.599 0.028
H81 #23 C6 #6 2.744 0.351 0.676 -0.326 0.000 3.599 0.028
H81 #23 N9 #9 2.746 0.440 0.801 -0.361 0.000 3.667 0.028
H81 #23 C10 #10 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028
H81 #23 C11 #11 2.732 0.373 0.708 -0.335 0.000 3.599 0.028
H81 #23 C71 #15 2.768 0.309 0.617 -0.308 0.000 3.599 0.028
H81 #23 H62 #22 2.540 0.028 0.147 -0.119 0.000 2.970 0.022
H82 #24 O2 #2 2.704 0.156 0.427 -0.271 0.000 3.325 0.035
H82 #24 C3 #3 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028
H82 #24 C6 #6 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028
H82 #24 N9 #9 3.437 -0.022 0.063 -0.085 0.000 3.667 0.028
H82 #24 C10 #10 2.702 0.432 0.792 -0.360 0.000 3.599 0.028
H82 #24 C11 #11 2.673 0.495 0.880 -0.385 0.000 3.599 0.028
H82 #24 C71 #15 2.753 0.334 0.653 -0.319 0.000 3.599 0.028
H101 #25 C1 #1 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028
H101 #25 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035
H101 #25 N4 #4 2.698 0.551 0.955 -0.404 0.000 3.667 0.028
H101 #25 C5 #5 3.349 -0.020 0.070 -0.090 0.000 3.599 0.028
H101 #25 C6 #6 2.779 0.292 0.591 -0.300 0.000 3.599 0.028
H101 #25 C8 #8 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028
H101 #25 C31 #12 2.747 0.345 0.668 -0.323 0.000 3.599 0.028
H101 #25 C71 #15 2.765 0.315 0.625 -0.310 0.000 3.599 0.028
H101 #25 H61 #21 2.598 0.010 0.113 -0.103 0.000 2.970 0.022
H102 #26 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028
H102 #26 O2 #2 2.692 0.170 0.448 -0.278 0.000 3.325 0.035
H102 #26 N4 #4 3.408 -0.020 0.070 -0.089 0.000 3.667 0.028
H102 #26 C6 #6 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028
H102 #26 C8 #8 2.699 0.437 0.799 -0.362 0.000 3.599 0.028
H102 #26 C31 #12 2.691 0.455 0.824 -0.369 0.000 3.599 0.028
H102 #26 C71 #15 2.762 0.319 0.630 -0.312 0.000 3.599 0.028
H102 #26 H82 #24 2.467 0.061 0.205 -0.144 0.000 2.970 0.022
H111 #27 O2 #2 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035
H111 #27 C8 #8 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H111 #27 N9 #9 2.754 0.425 0.780 -0.354 0.000 3.667 0.028
H111 #27 N91 #16 3.198 0.015 0.150 -0.135 0.000 3.667 0.028
H111 #27 H911 #19 2.848 -0.021 0.016 -0.037 0.000 2.792 0.021
H111 #27 H81 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022
H111 #27 H82 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022
H112 #28 O2 #2 2.633 0.249 0.569 -0.321 0.000 3.325 0.035
H112 #28 C8 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028
H112 #28 N9 #9 2.854 0.257 0.539 -0.282 0.000 3.667 0.028
H112 #28 N91 #16 2.651 0.683 1.135 -0.452 0.000 3.667 0.028
H112 #28 H911 #19 2.462 0.005 0.101 -0.096 0.000 2.792 0.021
H112 #28 H912 #20 2.247 0.113 0.286 -0.173 0.000 2.792 0.021
H113 #29 O2 #2 2.681 0.183 0.468 -0.286 0.000 3.325 0.035
H113 #29 C8 #8 2.669 0.505 0.894 -0.389 0.000 3.599 0.028
H113 #29 N9 #9 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028
H113 #29 N91 #16 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028
H113 #29 H81 #23 3.016 -0.021 0.018 -0.039 0.000 2.970 0.022
H113 #29 H82 #24 2.393 0.113 0.288 -0.175 0.000 2.970 0.022
H311 #30 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035
H311 #30 N4 #4 2.753 0.426 0.781 -0.355 0.000 3.667 0.028
H311 #30 C10 #10 2.781 0.289 0.587 -0.299 0.000 3.599 0.028
H311 #30 N41 #13 3.103 0.049 0.214 -0.164 0.000 3.667 0.028
H311 #30 H101 #25 2.585 0.013 0.120 -0.107 0.000 2.970 0.022
H311 #30 H102 #26 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022
H312 #31 O2 #2 2.662 0.207 0.506 -0.299 0.000 3.325 0.035
H312 #31 N4 #4 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028
H312 #31 C10 #10 2.696 0.444 0.808 -0.364 0.000 3.599 0.028
H312 #31 N41 #13 3.905 -0.024 0.012 -0.037 0.000 3.667 0.028
H312 #31 H101 #25 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022
H312 #31 H102 #26 2.429 0.085 0.244 -0.159 0.000 2.970 0.022
H313 #32 O2 #2 2.639 0.240 0.556 -0.316 0.000 3.325 0.035
H313 #32 N4 #4 2.857 0.253 0.533 -0.280 0.000 3.667 0.028
H313 #32 C10 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028
H313 #32 N41 #13 2.635 0.731 1.200 -0.469 0.000 3.667 0.028
H711 #33 C6 #6 2.792 0.273 0.564 -0.291 0.000 3.599 0.028
H711 #33 C8 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028
H711 #33 C10 #10 2.793 0.271 0.561 -0.290 0.000 3.599 0.028
H711 #33 H61 #21 2.564 0.019 0.132 -0.112 0.000 2.970 0.022
H711 #33 H62 #22 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022
H711 #33 H101 #25 2.578 0.015 0.123 -0.108 0.000 2.970 0.022
H711 #33 H102 #26 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022
H712 #34 C6 #6 2.785 0.283 0.578 -0.296 0.000 3.599 0.028
H712 #34 C8 #8 2.788 0.279 0.573 -0.294 0.000 3.599 0.028
H712 #34 C10 #10 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H712 #34 H61 #21 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022
H712 #34 H62 #22 2.567 0.018 0.130 -0.111 0.000 2.970 0.022
H712 #34 H81 #23 2.580 0.015 0.123 -0.108 0.000 2.970 0.022
H712 #34 H82 #24 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H713 #35 C6 #6 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028
H713 #35 C8 #8 2.787 0.281 0.576 -0.295 0.000 3.599 0.028
H713 #35 C10 #10 2.785 0.283 0.580 -0.296 0.000 3.599 0.028
H713 #35 H81 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022
H713 #35 H82 #24 2.561 0.020 0.133 -0.113 0.000 2.970 0.022
H713 #35 H101 #25 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022
H713 #35 H102 #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022
H511 #36 N4 #4 2.765 0.403 0.748 -0.345 0.000 3.667 0.028
H511 #36 C6 #6 2.711 0.412 0.763 -0.351 0.000 3.599 0.028
H511 #36 N9 #9 3.464 -0.024 0.057 -0.080 0.000 3.667 0.028
H511 #36 N41 #13 3.219 0.009 0.139 -0.129 0.000 3.667 0.028
H511 #36 H411 #17 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021
H511 #36 H61 #21 2.459 0.066 0.213 -0.147 0.000 2.970 0.022
H511 #36 H62 #22 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022
H512 #37 N4 #4 2.866 0.241 0.515 -0.274 0.000 3.667 0.028
H512 #37 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028
H512 #37 N9 #9 2.821 0.305 0.609 -0.304 0.000 3.667 0.028
H512 #37 N41 #13 2.698 0.552 0.956 -0.404 0.000 3.667 0.028
H512 #37 N91 #16 2.688 0.579 0.992 -0.414 0.000 3.667 0.028
H512 #37 H411 #17 2.464 0.004 0.100 -0.096 0.000 2.792 0.021
H512 #37 H412 #18 2.338 0.049 0.183 -0.134 0.000 2.792 0.021
H513 #38 N4 #4 3.474 -0.024 0.055 -0.079 0.000 3.667 0.028
H513 #38 C6 #6 2.701 0.433 0.793 -0.360 0.000 3.599 0.028
H513 #38 N9 #9 2.763 0.407 0.754 -0.347 0.000 3.667 0.028
H513 #38 N91 #16 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028
H513 #38 H61 #21 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022
H513 #38 H62 #22 2.443 0.076 0.230 -0.154 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
N,N,N',N'-TETRAMETHYL-O-((E)-3-OXO-1,3-DIPHENYL-1-PROPENYL) 981051412
New Structure Name/Conformational Index: DUYPES
RING 1 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
RING 2 HAS 1 SUBRINGS
SUBRING 1 has 6 PI electrons
SUBRING 1 IS AROMATIC
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
O4 #1 OC=C O5 #2 O=CR N1 #3 NCN+ N2 #4 NCN+
C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR
C6 #9 CNN+ C7 #10 C=C C8 #11 C=C C9 #12 C=OR
C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB
C14 #17 CB C15 #18 CB C16 #19 CB C17 #20 CB
C18 #21 CB C19 #22 CB C20 #23 CB C21 #24 CB
H22 #25 HC H23 #26 HC H24 #27 HC H31 #28 HC
H32 #29 HC H33 #30 HC H41 #31 HC H42 #32 HC
H43 #33 HC H51 #34 HC H52 #35 HC H53 #36 HC
H8 #37 HC H11 #38 HC H12 #39 HC H13 #40 HC
H14 #41 HC H15 #42 HC H17 #43 HC H18 #44 HC
H19 #45 HC H20 #46 HC H21 #47 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
O4 #1 6 O5 #2 7 N1 #3 55 N2 #4 55
C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1
C6 #9 57 C7 #10 2 C8 #11 2 C9 #12 3
C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37
C14 #17 37 C15 #18 37 C16 #19 37 C17 #20 37
C18 #21 37 C19 #22 37 C20 #23 37 C21 #24 37
H22 #25 5 H23 #26 5 H24 #27 5 H31 #28 5
H32 #29 5 H33 #30 5 H41 #31 5 H42 #32 5
H43 #33 5 H51 #34 5 H52 #35 5 H53 #36 5
H8 #37 5 H11 #38 5 H12 #39 5 H13 #40 5
H14 #41 5 H15 #42 5 H17 #43 5 H18 #44 5
H19 #45 5 H20 #46 5 H21 #47 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
O4 #1 0.000 O5 #2 0.000 N1 #3 0.500 N2 #4 0.500
C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000
C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000
C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000
C14 #17 0.000 C15 #18 0.000 C16 #19 0.000 C17 #20 0.000
C18 #21 0.000 C19 #22 0.000 C20 #23 0.000 C21 #24 0.000
H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000
H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000
H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000
H8 #37 0.000 H11 #38 0.000 H12 #39 0.000 H13 #40 0.000
H14 #41 0.000 H15 #42 0.000 H17 #43 0.000 H18 #44 0.000
H19 #45 0.000 H20 #46 0.000 H21 #47 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
O4 #1 -0.215 O5 #2 -0.570 N1 #3 -0.833 N2 #4 -0.833
C2 #5 0.489 C3 #6 0.489 C4 #7 0.489 C5 #8 0.489
C6 #9 0.847 C7 #10 0.048 C8 #11 -0.136 C9 #12 0.469
C10 #13 0.028 C11 #14 -0.150 C12 #15 -0.150 C13 #16 -0.150
C14 #17 -0.150 C15 #18 -0.150 C16 #19 0.086 C17 #20 -0.150
C18 #21 -0.150 C19 #22 -0.150 C20 #23 -0.150 C21 #24 -0.150
H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000
H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000
H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000
H8 #37 0.150 H11 #38 0.150 H12 #39 0.150 H13 #40 0.150
H14 #41 0.150 H15 #42 0.150 H17 #43 0.150 H18 #44 0.150
H19 #45 0.150 H20 #46 0.150 H21 #47 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 30.51995
Bond Stretching 5.16682
Angle Bending 10.35258
Out-of-Plane Bending 0.18820
Stretch-Bend 0.78718
Bond Torsion
Rotatable Bonds 19.03490
Ring Bonds 0.07121
Total Torsion 19.10611
Nonbonded
vdW Repulsion 112.41057
vdW Attraction -59.10564
Net vdW 53.30493
Electrostatic -58.38586
RMS gradient = 2.87E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
O4 #1 C6 #9 6 57 0 1.346 1.330 0.016 0.120 7.128
O4 #1 C7 #10 6 2 0 1.395 1.373 0.022 0.178 5.520
O5 #2 C9 #12 7 3 0 1.225 1.222 0.003 0.007 12.950
N1 #3 C2 #5 55 1 0 1.488 1.454 0.034 0.365 4.646
N1 #3 C3 #6 55 1 0 1.467 1.454 0.013 0.059 4.646
N1 #3 C6 #9 55 57 0 1.344 1.319 0.025 0.315 7.227
N2 #4 C4 #7 55 1 0 1.468 1.454 0.014 0.064 4.646
N2 #4 C5 #8 55 1 0 1.489 1.454 0.035 0.380 4.646
N2 #4 C6 #9 55 57 0 1.344 1.319 0.025 0.311 7.227
C2 #5 H22 #25 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #5 H23 #26 1 5 0 1.094 1.093 0.001 0.001 4.766
C2 #5 H24 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C3 #6 H31 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766
C3 #6 H32 #29 1 5 0 1.094 1.093 0.001 0.001 4.766
C3 #6 H33 #30 1 5 0 1.092 1.093 -0.001 0.001 4.766
C4 #7 H41 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766
C4 #7 H42 #32 1 5 0 1.095 1.093 0.002 0.002 4.766
C4 #7 H43 #33 1 5 0 1.091 1.093 -0.002 0.001 4.766
C5 #8 H51 #34 1 5 0 1.095 1.093 0.002 0.001 4.766
C5 #8 H52 #35 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #8 H53 #36 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #10 C8 #11 2 2 0 1.347 1.333 0.014 0.132 9.505
C7 #10 C10 #13 2 37 1 1.475 1.449 0.026 0.224 5.007
C8 #11 C9 #12 2 3 1 1.487 1.468 0.019 0.113 4.565
C8 #11 H8 #37 2 5 0 1.083 1.083 0.000 0.000 5.170
C9 #12 C16 #19 3 37 1 1.488 1.457 0.031 0.298 4.488
C10 #13 C11 #14 37 37 0 1.403 1.374 0.029 0.320 5.573
C10 #13 C15 #18 37 37 0 1.401 1.374 0.027 0.276 5.573
C11 #14 C12 #15 37 37 0 1.396 1.374 0.022 0.193 5.573
C11 #14 H11 #38 37 5 0 1.087 1.084 0.003 0.003 5.306
C12 #15 C13 #16 37 37 0 1.393 1.374 0.019 0.141 5.573
C12 #15 H12 #39 37 5 0 1.088 1.084 0.004 0.005 5.306
C13 #16 C14 #17 37 37 0 1.393 1.374 0.019 0.143 5.573
C13 #16 H13 #40 37 5 0 1.088 1.084 0.004 0.005 5.306
C14 #17 C15 #18 37 37 0 1.397 1.374 0.023 0.198 5.573
C14 #17 H14 #41 37 5 0 1.087 1.084 0.003 0.005 5.306
C15 #18 H15 #42 37 5 0 1.086 1.084 0.002 0.001 5.306
C16 #19 C17 #20 37 37 0 1.401 1.374 0.027 0.280 5.573
C16 #19 C21 #24 37 37 0 1.402 1.374 0.028 0.295 5.573
C17 #20 C18 #21 37 37 0 1.396 1.374 0.022 0.181 5.573
C17 #20 H17 #43 37 5 0 1.089 1.084 0.005 0.010 5.306
C18 #21 C19 #22 37 37 0 1.393 1.374 0.019 0.145 5.573
C18 #21 H18 #44 37 5 0 1.088 1.084 0.004 0.006 5.306
C19 #22 C20 #23 37 37 0 1.394 1.374 0.020 0.160 5.573
C19 #22 H19 #45 37 5 0 1.088 1.084 0.004 0.006 5.306
C20 #23 C21 #24 37 37 0 1.398 1.374 0.024 0.214 5.573
C20 #23 H20 #46 37 5 0 1.088 1.084 0.004 0.005 5.306
C21 #24 H21 #47 37 5 0 1.085 1.084 0.001 0.000 5.306
TOTAL BOND STRAIN ENERGY = 5.1668
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
C6 O4 #1 C7 57 6 2 0 121.853 114.785 7.068 1.396 1.341
C2 N1 #3 C3 1 55 1 0 115.788 119.946 -4.158 0.371 0.951
C2 N1 #3 C6 1 55 57 0 118.248 120.606 -2.358 0.093 0.751
C3 N1 #3 C6 1 55 57 0 125.828 120.606 5.222 0.433 0.751
C4 N2 #4 C5 1 55 1 0 114.698 119.946 -5.248 0.595 0.951
C4 N2 #4 C6 1 55 57 0 125.974 120.606 5.368 0.457 0.751
C5 N2 #4 C6 1 55 57 0 119.322 120.606 -1.284 0.027 0.751
N1 C2 #5 H22 55 1 5 0 109.275 108.507 0.768 0.011 0.861
N1 C2 #5 H23 55 1 5 0 109.860 108.507 1.353 0.034 0.861
N1 C2 #5 H24 55 1 5 0 110.997 108.507 2.490 0.115 0.861
H22 C2 #5 H23 5 1 5 0 110.675 108.836 1.839 0.038 0.516
H22 C2 #5 H24 5 1 5 0 108.273 108.836 -0.563 0.004 0.516
H23 C2 #5 H24 5 1 5 0 107.743 108.836 -1.093 0.014 0.516
N1 C3 #6 H31 55 1 5 0 109.681 108.507 1.174 0.026 0.861
N1 C3 #6 H32 55 1 5 0 111.101 108.507 2.594 0.125 0.861
N1 C3 #6 H33 55 1 5 0 109.957 108.507 1.450 0.039 0.861
H31 C3 #6 H32 5 1 5 0 107.276 108.836 -1.560 0.028 0.516
H31 C3 #6 H33 5 1 5 0 111.688 108.836 2.852 0.090 0.516
H32 C3 #6 H33 5 1 5 0 107.093 108.836 -1.743 0.035 0.516
N2 C4 #7 H41 55 1 5 0 109.823 108.507 1.316 0.032 0.861
N2 C4 #7 H42 55 1 5 0 110.553 108.507 2.046 0.078 0.861
N2 C4 #7 H43 55 1 5 0 110.021 108.507 1.514 0.043 0.861
H41 C4 #7 H42 5 1 5 0 108.076 108.836 -0.760 0.007 0.516
H41 C4 #7 H43 5 1 5 0 111.757 108.836 2.921 0.095 0.516
H42 C4 #7 H43 5 1 5 0 106.551 108.836 -2.285 0.060 0.516
N2 C5 #8 H51 55 1 5 0 110.039 108.507 1.532 0.044 0.861
N2 C5 #8 H52 55 1 5 0 109.344 108.507 0.837 0.013 0.861
N2 C5 #8 H53 55 1 5 0 110.553 108.507 2.046 0.078 0.861
H51 C5 #8 H52 5 1 5 0 109.033 108.836 0.197 0.000 0.516
H51 C5 #8 H53 5 1 5 0 106.911 108.836 -1.925 0.042 0.516
H52 C5 #8 H53 5 1 5 0 110.923 108.836 2.087 0.049 0.516
O4 C6 #9 N1 6 57 55 0 114.670 119.257 -4.587 0.609 1.279
O4 C6 #9 N2 6 57 55 0 115.972 119.257 -3.285 0.310 1.279
N1 C6 #9 N2 55 57 55 0 129.354 126.476 2.878 0.152 0.855
O4 C7 #10 C8 6 2 2 0 124.431 121.267 3.164 0.240 1.117
O4 C7 #10 C10 6 2 37 1 111.758 114.441 -2.683 0.193 1.198
C8 C7 #10 C10 2 2 37 1 123.785 117.508 6.277 0.494 0.598
C7 C8 #11 C9 2 2 3 1 122.778 111.297 11.481 1.449 0.545
C7 C8 #11 H8 2 2 5 0 122.603 121.004 1.599 0.030 0.535
C9 C8 #11 H8 3 2 5 1 114.441 117.291 -2.850 0.088 0.487
O5 C9 #12 C8 7 3 2 1 120.222 122.623 -2.401 0.120 0.936
O5 C9 #12 C16 7 3 37 1 121.502 119.968 1.534 0.037 0.734
C8 C9 #12 C16 2 3 37 2 118.114 112.935 5.179 0.551 0.973
C7 C10 #13 C11 2 37 37 1 120.561 119.695 0.866 0.012 0.712
C7 C10 #13 C15 2 37 37 1 120.413 119.695 0.718 0.008 0.712
C11 C10 #13 C15 37 37 37 0 118.990 119.977 -0.987 0.014 0.669
C10 C11 #14 C12 37 37 37 0 120.445 119.977 0.468 0.003 0.669
C10 C11 #14 H11 37 37 5 0 121.031 120.571 0.460 0.003 0.563
C12 C11 #14 H11 37 37 5 0 118.524 120.571 -2.047 0.052 0.563
C11 C12 #15 C13 37 37 37 0 120.052 119.977 0.075 0.000 0.669
C11 C12 #15 H12 37 37 5 0 120.151 120.571 -0.420 0.002 0.563
C13 C12 #15 H12 37 37 5 0 119.795 120.571 -0.776 0.007 0.563
C12 C13 #16 C14 37 37 37 0 119.980 119.977 0.003 0.000 0.669
C12 C13 #16 H13 37 37 5 0 120.009 120.571 -0.562 0.004 0.563
C14 C13 #16 H13 37 37 5 0 120.009 120.571 -0.562 0.004 0.563
C13 C14 #17 C15 37 37 37 0 120.094 119.977 0.117 0.000 0.669
C13 C14 #17 H14 37 37 5 0 119.768 120.571 -0.803 0.008 0.563
C15 C14 #17 H14 37 37 5 0 120.136 120.571 -0.435 0.002 0.563
C10 C15 #18 C14 37 37 37 0 120.437 119.977 0.460 0.003 0.669
C10 C15 #18 H15 37 37 5 0 120.909 120.571 0.338 0.001 0.563
C14 C15 #18 H15 37 37 5 0 118.645 120.571 -1.926 0.046 0.563
C9 C16 #19 C17 3 37 37 1 118.050 114.475 3.575 0.218 0.798
C9 C16 #19 C21 3 37 37 1 122.518 114.475 8.043 1.068 0.798
C17 C16 #19 C21 37 37 37 0 119.423 119.977 -0.554 0.005 0.669
C16 C17 #20 C18 37 37 37 0 120.325 119.977 0.348 0.002 0.669
C16 C17 #20 H17 37 37 5 0 120.454 120.571 -0.117 0.000 0.563
C18 C17 #20 H17 37 37 5 0 119.221 120.571 -1.350 0.023 0.563
C17 C18 #21 C19 37 37 37 0 119.992 119.977 0.015 0.000 0.669
C17 C18 #21 H18 37 37 5 0 119.941 120.571 -0.630 0.005 0.563
C19 C18 #21 H18 37 37 5 0 120.066 120.571 -0.505 0.003 0.563
C18 C19 #22 C20 37 37 37 0 120.069 119.977 0.092 0.000 0.669
C18 C19 #22 H19 37 37 5 0 119.816 120.571 -0.755 0.007 0.563
C20 C19 #22 H19 37 37 5 0 120.112 120.571 -0.459 0.003 0.563
C19 C20 #23 C21 37 37 37 0 120.157 119.977 0.180 0.000 0.669
C19 C20 #23 H20 37 37 5 0 119.524 120.571 -1.047 0.014 0.563
C21 C20 #23 H20 37 37 5 0 120.317 120.571 -0.254 0.001 0.563
C16 C21 #24 C20 37 37 37 0 120.028 119.977 0.051 0.000 0.669
C16 C21 #24 H21 37 37 5 0 121.791 120.571 1.220 0.018 0.563
C20 C21 #24 H21 37 37 5 0 118.170 120.571 -2.401 0.072 0.563
TOTAL ANGLE STRAIN ENERGY = 10.3526
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
C6 O4 #1 C7 57 6 2 0 121.853 7.068 0.016 0.083 0.300
C7 O4 #1 C6 2 6 57 0 121.853 7.068 0.022 0.115 0.300
C2 N1 #3 C3 1 55 1 0 115.788 -4.158 0.034 -0.107 0.300
C3 N1 #3 C2 1 55 1 0 115.788 -4.158 0.013 -0.042 0.300
C2 N1 #3 C6 1 55 57 0 118.248 -2.358 0.034 -0.034 0.166
C6 N1 #3 C2 57 55 1 0 118.248 -2.358 0.025 -0.032 0.211
C3 N1 #3 C6 1 55 57 0 125.828 5.222 0.013 0.029 0.166
C6 N1 #3 C3 57 55 1 0 125.828 5.222 0.025 0.070 0.211
C4 N2 #4 C5 1 55 1 0 114.698 -5.248 0.014 -0.055 0.300
C5 N2 #4 C4 1 55 1 0 114.698 -5.248 0.035 -0.138 0.300
C4 N2 #4 C6 1 55 57 0 125.974 5.368 0.014 0.031 0.166
C6 N2 #4 C4 57 55 1 0 125.974 5.368 0.025 0.071 0.211
C5 N2 #4 C6 1 55 57 0 119.322 -1.284 0.035 -0.019 0.166
C6 N2 #4 C5 57 55 1 0 119.322 -1.284 0.025 -0.017 0.211
N1 C2 #5 H22 55 1 5 0 109.275 0.768 0.034 0.026 0.397
H22 C2 #5 N1 5 1 55 0 109.275 0.768 0.001 0.000 0.030
N1 C2 #5 H23 55 1 5 0 109.860 1.353 0.034 0.046 0.397
H23 C2 #5 N1 5 1 55 0 109.860 1.353 0.001 0.000 0.030
N1 C2 #5 H24 55 1 5 0 110.997 2.490 0.034 0.085 0.397
H24 C2 #5 N1 5 1 55 0 110.997 2.490 0.001 0.000 0.030
H22 C2 #5 H23 5 1 5 0 110.675 1.839 0.001 0.000 0.115
H23 C2 #5 H22 5 1 5 0 110.675 1.839 0.001 0.001 0.115
H22 C2 #5 H24 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H24 C2 #5 H22 5 1 5 0 108.273 -0.563 0.001 0.000 0.115
H23 C2 #5 H24 5 1 5 0 107.743 -1.093 0.001 0.000 0.115
H24 C2 #5 H23 5 1 5 0 107.743 -1.093 0.001 0.000 0.115
N1 C3 #6 H31 55 1 5 0 109.681 1.174 0.013 0.016 0.397
H31 C3 #6 N1 5 1 55 0 109.681 1.174 -0.001 0.000 0.030
N1 C3 #6 H32 55 1 5 0 111.101 2.594 0.013 0.035 0.397
H32 C3 #6 N1 5 1 55 0 111.101 2.594 0.001 0.000 0.030
N1 C3 #6 H33 55 1 5 0 109.957 1.450 0.013 0.019 0.397
H33 C3 #6 N1 5 1 55 0 109.957 1.450 -0.001 0.000 0.030
H31 C3 #6 H32 5 1 5 0 107.276 -1.560 -0.001 0.000 0.115
H32 C3 #6 H31 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115
H31 C3 #6 H33 5 1 5 0 111.688 2.852 -0.001 -0.001 0.115
H33 C3 #6 H31 5 1 5 0 111.688 2.852 -0.001 -0.001 0.115
H32 C3 #6 H33 5 1 5 0 107.093 -1.743 0.001 -0.001 0.115
H33 C3 #6 H32 5 1 5 0 107.093 -1.743 -0.001 0.001 0.115
N2 C4 #7 H41 55 1 5 0 109.823 1.316 0.014 0.018 0.397
H41 C4 #7 N2 5 1 55 0 109.823 1.316 -0.001 0.000 0.030
N2 C4 #7 H42 55 1 5 0 110.553 2.046 0.014 0.029 0.397
H42 C4 #7 N2 5 1 55 0 110.553 2.046 0.002 0.000 0.030
N2 C4 #7 H43 55 1 5 0 110.021 1.514 0.014 0.021 0.397
H43 C4 #7 N2 5 1 55 0 110.021 1.514 -0.002 0.000 0.030
H41 C4 #7 H42 5 1 5 0 108.076 -0.760 -0.001 0.000 0.115
H42 C4 #7 H41 5 1 5 0 108.076 -0.760 0.002 0.000 0.115
H41 C4 #7 H43 5 1 5 0 111.757 2.921 -0.001 -0.001 0.115
H43 C4 #7 H41 5 1 5 0 111.757 2.921 -0.002 -0.001 0.115
H42 C4 #7 H43 5 1 5 0 106.551 -2.285 0.002 -0.001 0.115
H43 C4 #7 H42 5 1 5 0 106.551 -2.285 -0.002 0.001 0.115
N2 C5 #8 H51 55 1 5 0 110.039 1.532 0.035 0.053 0.397
H51 C5 #8 N2 5 1 55 0 110.039 1.532 0.002 0.000 0.030
N2 C5 #8 H52 55 1 5 0 109.344 0.837 0.035 0.029 0.397
H52 C5 #8 N2 5 1 55 0 109.344 0.837 0.000 0.000 0.030
N2 C5 #8 H53 55 1 5 0 110.553 2.046 0.035 0.071 0.397
H53 C5 #8 N2 5 1 55 0 110.553 2.046 0.001 0.000 0.030
H51 C5 #8 H52 5 1 5 0 109.033 0.197 0.002 0.000 0.115
H52 C5 #8 H51 5 1 5 0 109.033 0.197 0.000 0.000 0.115
H51 C5 #8 H53 5 1 5 0 106.911 -1.925 0.002 -0.001 0.115
H53 C5 #8 H51 5 1 5 0 106.911 -1.925 0.001 0.000 0.115
H52 C5 #8 H53 5 1 5 0 110.923 2.087 0.000 0.000 0.115
H53 C5 #8 H52 5 1 5 0 110.923 2.087 0.001 0.000 0.115
O4 C6 #9 N1 6 57 55 0 114.670 -4.587 0.016 -0.054 0.300
N1 C6 #9 O4 55 57 6 0 114.670 -4.587 0.025 -0.087 0.300
O4 C6 #9 N2 6 57 55 0 115.972 -3.285 0.016 -0.038 0.300
N2 C6 #9 O4 55 57 6 0 115.972 -3.285 0.025 -0.062 0.300
N1 C6 #9 N2 55 57 55 0 129.354 2.878 0.025 0.023 0.125
N2 C6 #9 N1 55 57 55 0 129.354 2.878 0.025 0.023 0.125
O4 C7 #10 C8 6 2 2 0 124.431 3.164 0.022 0.099 0.576
C8 C7 #10 O4 2 2 6 0 124.431 3.164 0.014 0.013 0.118
O4 C7 #10 C10 6 2 37 2 111.758 -2.683 0.022 -0.044 0.300
C10 C7 #10 O4 37 2 6 2 111.758 -2.683 0.026 -0.052 0.300
C8 C7 #10 C10 2 2 37 2 123.785 6.277 0.014 0.032 0.143
C10 C7 #10 C8 37 2 2 2 123.785 6.277 0.026 0.069 0.172
C7 C8 #11 C9 2 2 3 2 122.778 11.481 0.014 0.063 0.155
C9 C8 #11 C7 3 2 2 2 122.778 11.481 0.019 0.061 0.112
C7 C8 #11 H8 2 2 5 0 122.603 1.599 0.014 0.012 0.207
H8 C8 #11 C7 5 2 2 0 122.603 1.599 0.000 0.000 0.157
C9 C8 #11 H8 3 2 5 1 114.441 -2.850 0.019 -0.036 0.264
H8 C8 #11 C9 5 2 3 1 114.441 -2.850 0.000 0.000 0.156
O5 C9 #12 C8 7 3 2 1 120.222 -2.401 0.003 -0.013 0.794
C8 C9 #12 O5 2 3 7 1 120.222 -2.401 0.019 -0.024 0.214
O5 C9 #12 C16 7 3 37 2 121.502 1.534 0.003 0.008 0.707
C16 C9 #12 O5 37 3 7 2 121.502 1.534 0.031 0.001 0.007
C8 C9 #12 C16 2 3 37 3 118.114 5.179 0.019 0.074 0.300
C16 C9 #12 C8 37 3 2 3 118.114 5.179 0.031 0.122 0.300
C7 C10 #13 C11 2 37 37 1 120.561 0.866 0.026 0.018 0.321
C11 C10 #13 C7 37 37 2 1 120.561 0.866 0.029 0.015 0.235
C7 C10 #13 C15 2 37 37 1 120.413 0.718 0.026 0.015 0.321
C15 C10 #13 C7 37 37 2 1 120.413 0.718 0.027 0.011 0.235
C11 C10 #13 C15 37 37 37 0 118.990 -0.987 0.029 0.030 -0.411
C15 C10 #13 C11 37 37 37 0 118.990 -0.987 0.027 0.027 -0.411
C10 C11 #14 C12 37 37 37 0 120.445 0.468 0.029 -0.014 -0.411
C12 C11 #14 C10 37 37 37 0 120.445 0.468 0.022 -0.011 -0.411
C10 C11 #14 H11 37 37 5 0 121.031 0.460 0.029 0.008 0.250
H11 C11 #14 C10 5 37 37 0 121.031 0.460 0.003 0.001 0.279
C12 C11 #14 H11 37 37 5 0 118.524 -2.047 0.022 -0.029 0.250
H11 C11 #14 C12 5 37 37 0 118.524 -2.047 0.003 -0.004 0.279
C11 C12 #15 C13 37 37 37 0 120.052 0.075 0.022 -0.002 -0.411
C13 C12 #15 C11 37 37 37 0 120.052 0.075 0.019 -0.001 -0.411
C11 C12 #15 H12 37 37 5 0 120.151 -0.420 0.022 -0.006 0.250
H12 C12 #15 C11 5 37 37 0 120.151 -0.420 0.004 -0.001 0.279
C13 C12 #15 H12 37 37 5 0 119.795 -0.776 0.019 -0.009 0.250
H12 C12 #15 C13 5 37 37 0 119.795 -0.776 0.004 -0.002 0.279
C12 C13 #16 C14 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C14 C13 #16 C12 37 37 37 0 119.980 0.003 0.019 0.000 -0.411
C12 C13 #16 H13 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250
H13 C13 #16 C12 5 37 37 0 120.009 -0.562 0.004 -0.001 0.279
C14 C13 #16 H13 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250
H13 C13 #16 C14 5 37 37 0 120.009 -0.562 0.004 -0.001 0.279
C13 C14 #17 C15 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411
C15 C14 #17 C13 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411
C13 C14 #17 H14 37 37 5 0 119.768 -0.803 0.019 -0.010 0.250
H14 C14 #17 C13 5 37 37 0 119.768 -0.803 0.003 -0.002 0.279
C15 C14 #17 H14 37 37 5 0 120.136 -0.435 0.023 -0.006 0.250
H14 C14 #17 C15 5 37 37 0 120.136 -0.435 0.003 -0.001 0.279
C10 C15 #18 C14 37 37 37 0 120.437 0.460 0.027 -0.013 -0.411
C14 C15 #18 C10 37 37 37 0 120.437 0.460 0.023 -0.011 -0.411
C10 C15 #18 H15 37 37 5 0 120.909 0.338 0.027 0.006 0.250
H15 C15 #18 C10 5 37 37 0 120.909 0.338 0.002 0.000 0.279
C14 C15 #18 H15 37 37 5 0 118.645 -1.926 0.023 -0.027 0.250
H15 C15 #18 C14 5 37 37 0 118.645 -1.926 0.002 -0.002 0.279
C9 C16 #19 C17 3 37 37 1 118.050 3.575 0.031 0.050 0.179
C17 C16 #19 C9 37 37 3 1 118.050 3.575 0.027 0.053 0.217
C9 C16 #19 C21 3 37 37 1 122.518 8.043 0.031 0.113 0.179
C21 C16 #19 C9 37 37 3 1 122.518 8.043 0.028 0.122 0.217
C17 C16 #19 C21 37 37 37 0 119.423 -0.554 0.027 0.016 -0.411
C21 C16 #19 C17 37 37 37 0 119.423 -0.554 0.028 0.016 -0.411
C16 C17 #20 C18 37 37 37 0 120.325 0.348 0.027 -0.010 -0.411
C18 C17 #20 C16 37 37 37 0 120.325 0.348 0.022 -0.008 -0.411
C16 C17 #20 H17 37 37 5 0 120.454 -0.117 0.027 -0.002 0.250
H17 C17 #20 C16 5 37 37 0 120.454 -0.117 0.005 0.000 0.279
C18 C17 #20 H17 37 37 5 0 119.221 -1.350 0.022 -0.018 0.250
H17 C17 #20 C18 5 37 37 0 119.221 -1.350 0.005 -0.005 0.279
C17 C18 #21 C19 37 37 37 0 119.992 0.015 0.022 0.000 -0.411
C19 C18 #21 C17 37 37 37 0 119.992 0.015 0.019 0.000 -0.411
C17 C18 #21 H18 37 37 5 0 119.941 -0.630 0.022 -0.009 0.250
H18 C18 #21 C17 5 37 37 0 119.941 -0.630 0.004 -0.002 0.279
C19 C18 #21 H18 37 37 5 0 120.066 -0.505 0.019 -0.006 0.250
H18 C18 #21 C19 5 37 37 0 120.066 -0.505 0.004 -0.001 0.279
C18 C19 #22 C20 37 37 37 0 120.069 0.092 0.019 -0.002 -0.411
C20 C19 #22 C18 37 37 37 0 120.069 0.092 0.020 -0.002 -0.411
C18 C19 #22 H19 37 37 5 0 119.816 -0.755 0.019 -0.009 0.250
H19 C19 #22 C18 5 37 37 0 119.816 -0.755 0.004 -0.002 0.279
C20 C19 #22 H19 37 37 5 0 120.112 -0.459 0.020 -0.006 0.250
H19 C19 #22 C20 5 37 37 0 120.112 -0.459 0.004 -0.001 0.279
C19 C20 #23 C21 37 37 37 0 120.157 0.180 0.020 -0.004 -0.411
C21 C20 #23 C19 37 37 37 0 120.157 0.180 0.024 -0.004 -0.411
C19 C20 #23 H20 37 37 5 0 119.524 -1.047 0.020 -0.013 0.250
H20 C20 #23 C19 5 37 37 0 119.524 -1.047 0.004 -0.003 0.279
C21 C20 #23 H20 37 37 5 0 120.317 -0.254 0.024 -0.004 0.250
H20 C20 #23 C21 5 37 37 0 120.317 -0.254 0.004 -0.001 0.279
C16 C21 #24 C20 37 37 37 0 120.028 0.051 0.028 -0.001 -0.411
C20 C21 #24 C16 37 37 37 0 120.028 0.051 0.024 -0.001 -0.411
C16 C21 #24 H21 37 37 5 0 121.791 1.220 0.028 0.021 0.250
H21 C21 #24 C16 5 37 37 0 121.791 1.220 0.001 0.001 0.279
C20 C21 #24 H21 37 37 5 0 118.170 -2.401 0.024 -0.036 0.250
H21 C21 #24 C20 5 37 37 0 118.170 -2.401 0.001 -0.001 0.279
TOTAL STRETCH-BEND STRAIN ENERGY = 0.7872
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
C2 N1 C3 C6 #9 1 55 1 57 3.512 0.005 0.020
C2 N1 C6 C3 #6 1 55 57 1 -3.590 0.006 0.020
C3 N1 C6 C2 #5 1 55 57 1 3.901 0.007 0.020
C4 N2 C5 C6 #9 1 55 1 57 0.758 0.000 0.020
C4 N2 C6 C5 #8 1 55 57 1 -0.852 0.000 0.020
C5 N2 C6 C4 #7 1 55 57 1 0.790 0.000 0.020
O4 C6 N1 N2 #4 6 57 55 55 0.636 0.001 0.080
O4 C6 N2 N1 #3 6 57 55 55 -0.643 0.001 0.080
N1 C6 N2 O4 #1 55 57 55 6 0.748 0.001 0.080
O4 C7 C8 C10 #13 6 2 2 37 -1.685 0.001 0.020
O4 C7 C10 C8 #11 6 2 37 2 1.496 0.001 0.020
C8 C7 C10 O4 #1 2 2 37 6 -1.672 0.001 0.020
C7 C8 C9 H8 #37 2 2 3 5 -4.307 0.005 0.012
C7 C8 H8 C9 #12 2 2 5 3 4.298 0.005 0.012
C9 C8 H8 C7 #10 3 2 5 2 -3.977 0.004 0.012
O5 C9 C8 C16 #19 7 3 2 37 4.021 0.046 0.130
O5 C9 C16 C8 #11 7 3 37 2 -4.076 0.047 0.130
C8 C9 C16 O5 #2 2 3 37 7 3.940 0.044 0.130
C7 C10 C11 C15 #18 2 37 37 37 -1.922 0.003 0.031
C7 C10 C15 C11 #14 2 37 37 37 1.919 0.003 0.031
C11 C10 C15 C7 #10 37 37 37 2 -1.892 0.002 0.031
C10 C11 C12 H11 #38 37 37 37 5 -0.335 0.000 0.015
C10 C11 H11 C12 #15 37 37 5 37 0.337 0.000 0.015
C12 C11 H11 C10 #13 37 37 5 37 -0.329 0.000 0.015
C11 C12 C13 H12 #39 37 37 37 5 -0.403 0.000 0.015
C11 C12 H12 C13 #16 37 37 5 37 0.404 0.000 0.015
C13 C12 H12 C11 #14 37 37 5 37 -0.402 0.000 0.015
C12 C13 C14 H13 #40 37 37 37 5 -0.466 0.000 0.015
C12 C13 H13 C14 #17 37 37 5 37 0.466 0.000 0.015
C14 C13 H13 C12 #15 37 37 5 37 -0.466 0.000 0.015
C13 C14 C15 H14 #41 37 37 37 5 -0.513 0.000 0.015
C13 C14 H14 C15 #18 37 37 5 37 0.511 0.000 0.015
C15 C14 H14 C13 #16 37 37 5 37 -0.513 0.000 0.015
C10 C15 C14 H15 #42 37 37 37 5 0.899 0.000 0.015
C10 C15 H15 C14 #17 37 37 5 37 -0.903 0.000 0.015
C14 C15 H15 C10 #13 37 37 5 37 0.883 0.000 0.015
C9 C16 C17 C21 #24 3 37 37 37 0.927 0.001 0.027
C9 C16 C21 C17 #20 3 37 37 37 -0.970 0.001 0.027
C17 C16 C21 C9 #12 37 37 37 3 0.940 0.001 0.027
C16 C17 C18 H17 #43 37 37 37 5 -0.122 0.000 0.015
C16 C17 H17 C18 #21 37 37 5 37 0.122 0.000 0.015
C18 C17 H17 C16 #19 37 37 5 37 -0.121 0.000 0.015
C17 C18 C19 H18 #44 37 37 37 5 -0.309 0.000 0.015
C17 C18 H18 C19 #22 37 37 5 37 0.308 0.000 0.015
C19 C18 H18 C17 #20 37 37 5 37 -0.309 0.000 0.015
C18 C19 C20 H19 #45 37 37 37 5 -0.502 0.000 0.015
C18 C19 H19 C20 #23 37 37 5 37 0.501 0.000 0.015
C20 C19 H19 C18 #21 37 37 5 37 -0.502 0.000 0.015
C19 C20 C21 H20 #46 37 37 37 5 -0.484 0.000 0.015
C19 C20 H20 C21 #24 37 37 5 37 0.481 0.000 0.015
C21 C20 H20 C19 #22 37 37 5 37 -0.485 0.000 0.015
C16 C21 C20 H21 #47 37 37 37 5 1.031 0.000 0.015
C16 C21 H21 C20 #23 37 37 5 37 -1.051 0.000 0.015
C20 C21 H21 C16 #19 37 37 5 37 1.013 0.000 0.015
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1882
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
O4 C6 #9 N1 #3 C2 6 57 55 1 0 -1.901 0.011 0.000 10.000 0.000
O4 C6 #9 N1 #3 C3 6 57 55 1 0 -177.472 0.019 0.000 10.000 0.000
O4 C6 #9 N2 #4 C4 6 57 55 1 0 -174.226 0.101 0.000 10.000 0.000
O4 C6 #9 N2 #4 C5 6 57 55 1 0 6.750 0.138 0.000 10.000 0.000
O4 C7 #10 C8 #11 C9 6 2 2 3 0 -172.795 0.189 0.000 12.000 0.000
O4 C7 #10 C8 #11 H8 6 2 2 5 0 2.090 0.016 0.000 12.000 0.000
O4 C7 #10 C10 #13 C11 6 2 37 37 1 -115.091 1.640 0.000 2.000 0.000
O4 C7 #10 C10 #13 C15 6 2 37 37 1 62.680 1.579 0.000 2.000 0.000
O5 C9 #12 C8 #11 C7 7 3 2 2 1 48.942 1.425 0.362 1.978 0.000
O5 C9 #12 C8 #11 H8 7 3 2 5 1 -126.326 1.328 0.000 2.046 0.000
O5 C9 #12 C16 #19 C17 7 3 37 37 1 11.739 0.093 0.000 2.256 0.000
O5 C9 #12 C16 #19 C21 7 3 37 37 1 -167.161 0.111 0.000 2.256 0.000
N1 C6 #9 O4 #1 C7 55 57 6 2 0 -98.729 3.517 0.000 3.600 0.000
N1 C6 #9 N2 #4 C4 55 57 55 1 0 6.605 -0.267 -0.428 12.044 0.000
N1 C6 #9 N2 #4 C5 55 57 55 1 0 -172.418 0.208 -0.428 12.044 0.000
N2 C6 #9 O4 #1 C7 55 57 6 2 0 81.979 3.530 0.000 3.600 0.000
N2 C6 #9 N1 #3 C2 55 57 55 1 0 177.277 0.027 -0.428 12.044 0.000
N2 C6 #9 N1 #3 C3 55 57 55 1 0 1.705 -0.417 -0.428 12.044 0.000
C2 N1 #3 C3 #6 H31 1 55 1 5 0 115.410 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #6 H32 1 55 1 5 0 -3.020 0.000 0.000 0.000 0.000
C2 N1 #3 C3 #6 H33 1 55 1 5 0 -121.399 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H22 1 55 1 5 0 -113.683 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H23 1 55 1 5 0 124.716 0.000 0.000 0.000 0.000
C3 N1 #3 C2 #5 H24 1 55 1 5 0 5.658 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H51 1 55 1 5 0 -23.998 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H52 1 55 1 5 0 95.733 0.000 0.000 0.000 0.000
C4 N2 #4 C5 #8 H53 1 55 1 5 0 -141.866 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H41 1 55 1 5 0 106.335 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H42 1 55 1 5 0 -12.835 0.000 0.000 0.000 0.000
C5 N2 #4 C4 #7 H43 1 55 1 5 0 -130.250 0.000 0.000 0.000 0.000
C6 O4 #1 C7 #10 C8 57 6 2 2 0 2.451 0.006 0.000 3.100 0.000
C6 O4 #1 C7 #10 C10 57 6 2 37 2 -179.364 0.000 0.000 3.600 0.000
C6 N1 #3 C2 #5 H22 57 55 1 5 0 70.304 -0.058 0.000 -0.058 -0.092
C6 N1 #3 C2 #5 H23 57 55 1 5 0 -51.297 -0.040 0.000 -0.058 -0.092
C6 N1 #3 C2 #5 H24 57 55 1 5 0 -170.355 -0.007 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H31 57 55 1 5 0 -68.922 -0.055 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H32 57 55 1 5 0 172.647 -0.004 0.000 -0.058 -0.092
C6 N1 #3 C3 #6 H33 57 55 1 5 0 54.268 -0.040 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H41 57 55 1 5 0 -72.728 -0.063 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H42 57 55 1 5 0 168.102 -0.011 0.000 -0.058 -0.092
C6 N2 #4 C4 #7 H43 57 55 1 5 0 50.687 -0.040 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H51 57 55 1 5 0 155.132 -0.044 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H52 57 55 1 5 0 -85.137 -0.092 0.000 -0.058 -0.092
C6 N2 #4 C5 #8 H53 57 55 1 5 0 37.264 -0.050 0.000 -0.058 -0.092
C7 C8 #11 C9 #12 C16 2 2 3 37 1 -135.618 1.223 0.000 2.500 0.000
C7 C10 #13 C11 #14 C12 2 37 37 37 0 178.389 0.006 0.000 7.000 0.000
C7 C10 #13 C11 #14 H11 2 37 37 5 0 -2.002 0.009 0.000 7.000 0.000
C7 C10 #13 C15 #18 C14 2 37 37 37 0 -178.374 0.006 0.000 7.000 0.000
C7 C10 #13 C15 #18 H15 2 37 37 5 0 2.674 0.015 0.000 7.000 0.000
C8 C7 #10 C10 #13 C11 2 2 37 37 1 63.108 1.229 0.000 1.542 0.434
C8 C7 #10 C10 #13 C15 2 2 37 37 1 -119.120 1.611 0.000 1.542 0.434
C8 C9 #12 C16 #19 C17 2 3 37 37 1 -163.639 0.198 0.000 2.500 0.000
C8 C9 #12 C16 #19 C21 2 3 37 37 1 17.461 0.225 0.000 2.500 0.000
C9 C8 #11 C7 #10 C10 3 2 2 37 0 9.232 0.309 0.000 12.000 0.000
C9 C16 #19 C17 #20 C18 3 37 37 37 0 -179.830 0.000 0.000 7.000 0.000
C9 C16 #19 C17 #20 H17 3 37 37 5 0 0.029 0.000 0.000 7.000 0.000
C9 C16 #19 C21 #24 C20 3 37 37 37 0 179.729 0.000 0.000 7.000 0.000
C9 C16 #19 C21 #24 H21 3 37 37 5 0 0.943 0.002 0.000 7.000 0.000
C10 C7 #10 C8 #11 H8 37 2 2 5 0 -175.882 0.062 0.000 12.000 0.000
C10 C11 #14 C12 #15 C13 37 37 37 37 0 -0.318 0.000 0.000 7.000 0.000
C10 C11 #14 C12 #15 H12 37 37 37 5 0 179.215 0.001 0.000 7.000 0.000
C10 C15 #18 C14 #17 C13 37 37 37 37 0 0.282 0.000 0.000 7.000 0.000
C10 C15 #18 C14 #17 H14 37 37 37 5 0 -179.124 0.002 0.000 7.000 0.000
C11 C10 #13 C15 #18 C14 37 37 37 37 0 -0.568 0.001 0.000 7.000 0.000
C11 C10 #13 C15 #18 H15 37 37 37 5 0 -179.520 0.000 0.000 7.000 0.000
C11 C12 #15 C13 #16 C14 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000
C11 C12 #15 C13 #16 H13 37 37 37 5 0 179.486 0.001 0.000 7.000 0.000
C12 C11 #14 C10 #13 C15 37 37 37 37 0 0.586 0.001 0.000 7.000 0.000
C12 C13 #16 C14 #17 C15 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000
C12 C13 #16 C14 #17 H14 37 37 37 5 0 179.403 0.001 0.000 7.000 0.000
C13 C12 #15 C11 #14 H11 37 37 37 5 0 -179.937 0.000 0.000 7.000 0.000
C13 C14 #17 C15 #18 H15 37 37 37 5 0 179.258 0.001 0.000 7.000 0.000
C14 C13 #16 C12 #15 H12 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000
C15 C10 #13 C11 #14 H11 37 37 37 5 0 -179.805 0.000 0.000 7.000 0.000
C15 C14 #17 C13 #16 H13 37 37 37 5 0 -179.468 0.001 0.000 7.000 0.000
C16 C9 #12 C8 #11 H8 37 3 2 5 1 49.113 1.429 0.000 2.500 0.000
C16 C17 #20 C18 #21 C19 37 37 37 37 0 0.347 0.000 0.000 7.000 0.000
C16 C17 #20 C18 #21 H18 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000
C16 C21 #24 C20 #23 C19 37 37 37 37 0 -0.248 0.000 0.000 7.000 0.000
C16 C21 #24 C20 #23 H20 37 37 37 5 0 -179.687 0.000 0.000 7.000 0.000
C17 C16 #19 C21 #24 C20 37 37 37 37 0 0.843 0.002 0.000 7.000 0.000
C17 C16 #19 C21 #24 H21 37 37 37 5 0 -177.943 0.009 0.000 7.000 0.000
C17 C18 #21 C19 #22 C20 37 37 37 37 0 0.257 0.000 0.000 7.000 0.000
C17 C18 #21 C19 #22 H19 37 37 37 5 0 179.679 0.000 0.000 7.000 0.000
C18 C17 #20 C16 #19 C21 37 37 37 37 0 -0.895 0.002 0.000 7.000 0.000
C18 C19 #22 C20 #23 C21 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000
C18 C19 #22 C20 #23 H20 37 37 37 5 0 179.137 0.002 0.000 7.000 0.000
C19 C18 #21 C17 #20 H17 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000
C19 C20 #23 C21 #24 H21 37 37 37 5 0 178.582 0.004 0.000 7.000 0.000
C20 C19 #22 C18 #21 H18 37 37 37 5 0 -179.386 0.001 0.000 7.000 0.000
C21 C16 #19 C17 #20 H17 37 37 37 5 0 178.964 0.002 0.000 7.000 0.000
C21 C20 #23 C19 #22 H19 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000
H11 C11 #14 C12 #15 H12 5 37 37 5 0 -0.404 0.000 0.000 7.000 0.000
H12 C12 #15 C13 #16 H13 5 37 37 5 0 -0.049 0.000 0.000 7.000 0.000
H13 C13 #16 C14 #17 H14 5 37 37 5 0 -0.059 0.000 0.000 7.000 0.000
H14 C14 #17 C15 #18 H15 5 37 37 5 0 -0.149 0.000 0.000 7.000 0.000
H17 C17 #20 C18 #21 H18 5 37 37 5 0 0.131 0.000 0.000 7.000 0.000
H18 C18 #21 C19 #22 H19 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000
H19 C19 #22 C20 #23 H20 5 37 37 5 0 -0.282 0.000 0.000 7.000 0.000
H20 C20 #23 C21 #24 H21 5 37 37 5 0 -0.857 0.002 0.000 7.000 0.000
TOTAL TORSION STRAIN ENERGY = 19.1061
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
13.954 53.305 112.411 -59.106 -58.386 19.035
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
C2 #5 O4 #1 2.612 2.687 4.140 -1.453 -9.833 3.771 0.068
C2 #5 N2 #4 3.733 -0.067 0.091 -0.158 -26.857 3.819 0.068
C3 #6 O4 #1 3.669 -0.066 0.096 -0.162 -7.038 3.771 0.068
C3 #6 N2 #4 3.059 0.396 0.971 -0.575 -32.675 3.819 0.068
C4 #7 O4 #1 3.681 -0.067 0.092 -0.159 -7.015 3.771 0.068
C4 #7 N1 #3 3.065 0.383 0.952 -0.569 -32.616 3.819 0.068
C4 #7 C2 #5 4.542 -0.043 0.010 -0.053 17.326 3.938 0.068
C4 #7 C3 #6 2.977 0.948 1.777 -0.829 26.282 3.938 0.068
C5 #8 O4 #1 2.668 2.135 3.405 -1.269 -9.630 3.771 0.068
C5 #8 N1 #3 3.742 -0.067 0.088 -0.156 -26.796 3.819 0.068
C5 #8 C3 #6 4.533 -0.043 0.011 -0.054 17.362 3.938 0.068
C7 #10 O5 #2 2.975 0.796 1.518 -0.722 -2.266 3.916 0.061
C7 #10 N1 #3 3.212 0.320 0.832 -0.513 -3.073 3.975 0.064
C7 #10 N2 #4 3.097 0.585 1.233 -0.648 -3.185 3.975 0.064
C7 #10 C2 #5 3.350 0.237 0.712 -0.475 2.309 4.075 0.067
C7 #10 C3 #6 4.582 -0.047 0.014 -0.062 1.695 4.075 0.067
C7 #10 C4 #7 4.438 -0.054 0.022 -0.076 1.749 4.075 0.067
C7 #10 C5 #8 3.198 0.541 1.181 -0.640 2.417 4.075 0.067
C8 #11 N1 #3 3.541 -0.002 0.271 -0.273 10.451 3.975 0.064
C8 #11 N2 #4 3.337 0.141 0.542 -0.401 11.079 3.975 0.064
C8 #11 C2 #5 3.854 -0.057 0.135 -0.192 -5.647 4.075 0.067
C8 #11 C3 #6 4.676 -0.043 0.011 -0.054 -4.664 4.075 0.067
C8 #11 C4 #7 4.396 -0.056 0.025 -0.081 -4.958 4.075 0.067
C8 #11 C5 #8 3.571 0.026 0.341 -0.314 -6.087 4.075 0.067
C8 #11 C6 #9 2.867 2.093 3.332 -1.239 -9.804 4.055 0.066
C9 #12 O4 #1 3.793 -0.067 0.069 -0.136 -6.531 3.799 0.067
C9 #12 C6 #9 4.346 -0.052 0.019 -0.071 30.023 3.938 0.068
C10 #13 O5 #2 3.045 0.572 1.195 -0.622 -1.737 3.916 0.061
C10 #13 N1 #3 4.415 -0.048 0.016 -0.064 -1.760 3.975 0.064
C10 #13 N2 #4 4.354 -0.051 0.020 -0.071 -1.785 3.975 0.064
C10 #13 C2 #5 4.209 -0.064 0.044 -0.108 1.084 4.075 0.067
C10 #13 C5 #8 4.139 -0.066 0.054 -0.120 1.102 4.075 0.067
C10 #13 C6 #9 3.653 -0.018 0.243 -0.261 1.618 4.055 0.066
C10 #13 C9 #12 2.979 1.529 2.577 -1.048 1.096 4.095 0.067
C11 #14 O4 #1 3.432 0.034 0.340 -0.306 2.303 3.936 0.063
C11 #14 O5 #2 3.463 0.008 0.279 -0.271 8.081 3.916 0.061
C11 #14 C2 #5 4.540 -0.049 0.016 -0.065 -5.313 4.075 0.067
C11 #14 C6 #9 4.652 -0.043 0.011 -0.054 -8.971 4.055 0.066
C11 #14 C8 #11 3.181 0.908 1.720 -0.812 1.568 4.193 0.068
C11 #14 C9 #12 3.304 0.342 0.881 -0.539 -6.971 4.095 0.067
C12 #15 O5 #2 4.311 -0.047 0.017 -0.065 6.511 3.916 0.061
C12 #15 C7 #10 3.781 -0.020 0.246 -0.266 -0.471 4.193 0.068
C12 #15 C8 #11 4.509 -0.058 0.026 -0.084 1.482 4.193 0.068
C12 #15 C9 #12 4.428 -0.056 0.024 -0.080 -5.221 4.095 0.067
C13 #16 C7 #10 4.279 -0.066 0.052 -0.119 -0.556 4.193 0.068
C13 #16 C10 #13 2.805 3.821 5.631 -1.809 -0.372 4.193 0.068
C14 #17 O4 #1 4.291 -0.051 0.020 -0.071 2.464 3.936 0.063
C14 #17 O5 #2 4.454 -0.041 0.011 -0.052 6.304 3.916 0.061
C14 #17 C7 #10 3.779 -0.019 0.248 -0.267 -0.471 4.193 0.068
C14 #17 C8 #11 4.779 -0.045 0.012 -0.057 1.399 4.193 0.068
C14 #17 C11 #14 2.789 4.045 5.923 -1.878 1.974 4.193 0.068
C15 #18 O4 #1 2.999 0.787 1.517 -0.729 2.630 3.936 0.063
C15 #18 O5 #2 3.640 -0.043 0.153 -0.196 7.695 3.916 0.061
C15 #18 C5 #8 4.095 -0.066 0.062 -0.129 -5.882 4.075 0.067
C15 #18 C6 #9 4.276 -0.060 0.033 -0.093 -9.751 4.055 0.066
C15 #18 C8 #11 3.554 0.115 0.513 -0.398 1.406 4.193 0.068
C15 #18 C9 #12 3.957 -0.064 0.103 -0.167 -5.835 4.095 0.067
C15 #18 C12 #15 2.790 4.030 5.903 -1.873 1.973 4.193 0.068
C16 #19 C7 #10 3.694 0.017 0.326 -0.310 0.277 4.193 0.068
C16 #19 C10 #13 4.205 -0.068 0.065 -0.133 0.191 4.193 0.068
C16 #19 C11 #14 4.154 -0.068 0.076 -0.144 -1.021 4.193 0.068
C17 #20 O5 #2 2.803 1.675 2.731 -1.055 7.462 3.916 0.061
C17 #20 C8 #11 3.804 -0.027 0.229 -0.256 1.314 4.193 0.068
C18 #21 O5 #2 4.196 -0.053 0.025 -0.077 6.687 3.916 0.061
C18 #21 C9 #12 3.770 -0.041 0.189 -0.230 -4.590 4.095 0.067
C19 #22 C9 #12 4.287 -0.062 0.037 -0.099 -5.391 4.095 0.067
C19 #22 C16 #19 2.800 3.893 5.724 -1.831 -1.130 4.193 0.068
C20 #23 C8 #11 4.359 -0.064 0.041 -0.105 1.532 4.193 0.068
C20 #23 C9 #12 3.807 -0.048 0.167 -0.215 -4.546 4.095 0.067
C20 #23 C17 #20 2.790 4.030 5.903 -1.873 1.973 4.193 0.068
C21 #24 O5 #2 3.633 -0.042 0.156 -0.198 5.781 3.916 0.061
C21 #24 C7 #10 4.049 -0.065 0.106 -0.170 -0.587 4.193 0.068
C21 #24 C8 #11 2.970 2.109 3.369 -1.260 1.678 4.193 0.068
C21 #24 C10 #13 4.729 -0.047 0.014 -0.062 -0.296 4.193 0.068
C21 #24 C11 #14 4.530 -0.057 0.025 -0.082 1.631 4.193 0.068
C21 #24 C18 #21 2.795 3.962 5.814 -1.852 1.970 4.193 0.068
H22 #25 O4 #1 2.705 0.154 0.424 -0.270 0.000 3.325 0.035
H22 #25 C3 #6 3.177 0.005 0.132 -0.126 0.000 3.599 0.028
H22 #25 C6 #9 2.797 0.234 0.511 -0.277 0.000 3.563 0.029
H22 #25 C7 #10 2.956 0.222 0.470 -0.247 0.000 3.793 0.025
H22 #25 C8 #11 3.259 0.027 0.159 -0.132 0.000 3.793 0.025
H22 #25 C10 #13 3.768 -0.025 0.027 -0.051 0.000 3.793 0.025
H22 #25 C11 #14 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025
H23 #26 O4 #1 2.481 0.586 1.056 -0.469 0.000 3.325 0.035
H23 #26 C3 #6 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028
H23 #26 C6 #9 2.677 0.437 0.803 -0.366 0.000 3.563 0.029
H23 #26 C7 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025
H23 #26 C10 #13 3.924 -0.023 0.016 -0.039 0.000 3.793 0.025
H24 #27 C3 #6 2.539 0.912 1.446 -0.535 0.000 3.599 0.028
H24 #27 C6 #9 3.341 -0.023 0.065 -0.088 0.000 3.563 0.029
H31 #28 N2 #4 3.183 -0.025 0.078 -0.103 0.000 3.409 0.033
H31 #28 C2 #5 3.193 0.001 0.124 -0.122 0.000 3.599 0.028
H31 #28 C4 #7 2.811 0.246 0.524 -0.278 0.000 3.599 0.028
H31 #28 C6 #9 2.883 0.139 0.367 -0.227 0.000 3.563 0.029
H32 #29 C2 #5 2.530 0.948 1.495 -0.547 0.000 3.599 0.028
H32 #29 C6 #9 3.384 -0.025 0.055 -0.081 0.000 3.563 0.029
H32 #29 H24 #27 2.088 0.728 1.148 -0.420 0.000 2.970 0.022
H33 #30 N2 #4 3.027 0.001 0.143 -0.142 0.000 3.409 0.033
H33 #30 C2 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028
H33 #30 C4 #7 2.706 0.423 0.779 -0.356 0.000 3.599 0.028
H33 #30 C6 #9 2.799 0.231 0.506 -0.275 0.000 3.563 0.029
H41 #31 N1 #3 3.213 -0.027 0.069 -0.097 0.000 3.409 0.033
H41 #31 C3 #6 2.843 0.207 0.466 -0.259 0.000 3.599 0.028
H41 #31 C5 #8 3.118 0.022 0.165 -0.143 0.000 3.599 0.028
H41 #31 C6 #9 2.912 0.115 0.329 -0.213 0.000 3.563 0.029
H41 #31 H31 #28 2.925 -0.021 0.026 -0.048 0.000 2.970 0.022
H41 #31 H33 #30 2.187 0.424 0.737 -0.312 0.000 2.970 0.022
H42 #32 C5 #8 2.510 1.033 1.608 -0.575 0.000 3.599 0.028
H42 #32 C6 #9 3.376 -0.025 0.057 -0.082 0.000 3.563 0.029
H43 #33 N1 #3 3.019 0.003 0.148 -0.145 0.000 3.409 0.033
H43 #33 C3 #6 2.685 0.469 0.843 -0.374 0.000 3.599 0.028
H43 #33 C5 #8 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028
H43 #33 C6 #9 2.783 0.252 0.538 -0.286 0.000 3.563 0.029
H43 #33 H31 #28 2.138 0.556 0.917 -0.361 0.000 2.970 0.022
H43 #33 H33 #30 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022
H51 #34 C4 #7 2.543 0.895 1.424 -0.529 0.000 3.599 0.028
H51 #34 C6 #9 3.314 -0.021 0.072 -0.092 0.000 3.563 0.029
H51 #34 H41 #31 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022
H51 #34 H42 #32 2.181 0.439 0.756 -0.318 0.000 2.970 0.022
H52 #35 O4 #1 2.937 0.006 0.164 -0.158 0.000 3.325 0.035
H52 #35 C4 #7 3.031 0.057 0.228 -0.171 0.000 3.599 0.028
H52 #35 C6 #9 2.920 0.109 0.319 -0.210 0.000 3.563 0.029
H52 #35 C7 #10 2.963 0.215 0.459 -0.244 0.000 3.793 0.025
H52 #35 C8 #11 3.040 0.141 0.348 -0.207 0.000 3.793 0.025
H52 #35 C9 #12 3.886 -0.024 0.011 -0.035 0.000 3.633 0.027
H52 #35 C10 #13 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025
H52 #35 C15 #18 3.907 -0.024 0.017 -0.041 0.000 3.793 0.025
H52 #35 H42 #32 2.905 -0.021 0.029 -0.050 0.000 2.970 0.022
H53 #36 O4 #1 2.419 0.805 1.358 -0.553 0.000 3.325 0.035
H53 #36 C4 #7 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028
H53 #36 C6 #9 2.630 0.549 0.959 -0.410 0.000 3.563 0.029
H53 #36 C7 #10 3.076 0.114 0.305 -0.191 0.000 3.793 0.025
H53 #36 C8 #11 3.826 -0.024 0.022 -0.046 0.000 3.793 0.025
H53 #36 C10 #13 3.690 -0.024 0.035 -0.059 0.000 3.793 0.025
H53 #36 C15 #18 3.393 -0.003 0.098 -0.102 0.000 3.793 0.025
H8 #37 O4 #1 2.730 0.129 0.383 -0.254 -2.885 3.325 0.035
H8 #37 O5 #2 3.137 -0.033 0.064 -0.097 -6.683 3.280 0.036
H8 #37 N1 #3 3.148 -0.021 0.089 -0.110 -12.979 3.409 0.033
H8 #37 N2 #4 2.950 0.027 0.195 -0.168 -13.838 3.409 0.033
H8 #37 C2 #5 3.747 -0.026 0.017 -0.043 6.422 3.599 0.028
H8 #37 C4 #7 3.715 -0.027 0.019 -0.046 6.476 3.599 0.028
H8 #37 C5 #8 3.506 -0.027 0.039 -0.067 6.858 3.599 0.028
H8 #37 C6 #9 2.630 0.551 0.962 -0.411 15.741 3.563 0.029
H8 #37 C10 #13 3.483 -0.014 0.072 -0.086 0.300 3.793 0.025
H8 #37 C16 #19 2.820 0.429 0.764 -0.335 1.122 3.793 0.025
H8 #37 C21 #24 2.944 0.236 0.490 -0.254 -2.495 3.793 0.025
H8 #37 H52 #35 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022
H11 #38 C7 #10 2.734 0.624 1.032 -0.408 0.648 3.793 0.025
H11 #38 C8 #11 3.089 0.106 0.292 -0.187 -2.152 3.793 0.025
H11 #38 C9 #12 3.166 0.016 0.150 -0.134 7.270 3.633 0.027
H11 #38 C13 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025
H11 #38 C14 #17 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H11 #38 C15 #18 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025
H11 #38 C16 #19 3.657 -0.023 0.039 -0.062 1.158 3.793 0.025
H11 #38 C21 #24 3.762 -0.025 0.027 -0.052 -1.960 3.793 0.025
H12 #39 C10 #13 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025
H12 #39 C14 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H12 #39 C15 #18 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025
H12 #39 H11 #38 2.462 0.064 0.210 -0.146 2.231 2.970 0.022
H13 #40 C10 #13 3.893 -0.024 0.018 -0.041 0.359 3.793 0.025
H13 #40 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #40 C15 #18 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025
H13 #40 H12 #39 2.478 0.055 0.196 -0.140 2.217 2.970 0.022
H14 #41 C10 #13 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025
H14 #41 C11 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025
H14 #41 C12 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H14 #41 H13 #40 2.477 0.056 0.196 -0.140 2.217 2.970 0.022
H15 #42 O4 #1 2.938 0.006 0.163 -0.158 -3.579 3.325 0.035
H15 #42 C5 #8 3.323 -0.018 0.076 -0.094 7.228 3.599 0.028
H15 #42 C7 #10 2.727 0.644 1.059 -0.415 0.650 3.793 0.025
H15 #42 C8 #11 3.743 -0.024 0.029 -0.054 -1.781 3.793 0.025
H15 #42 C11 #14 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025
H15 #42 C12 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025
H15 #42 C13 #16 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025
H15 #42 H53 #36 2.543 0.026 0.145 -0.118 0.000 2.970 0.022
H15 #42 H14 #41 2.463 0.063 0.209 -0.146 2.230 2.970 0.022
H17 #43 O5 #2 2.504 0.442 0.858 -0.415 -11.115 3.280 0.036
H17 #43 C9 #12 2.679 0.530 0.924 -0.394 6.425 3.633 0.027
H17 #43 C19 #22 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H17 #43 C20 #23 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H17 #43 C21 #24 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025
H18 #44 C16 #19 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025
H18 #44 C20 #23 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025
H18 #44 C21 #24 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025
H18 #44 H17 #43 2.470 0.059 0.202 -0.143 2.223 2.970 0.022
H19 #45 C16 #19 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025
H19 #45 C17 #20 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025
H19 #45 C21 #24 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025
H19 #45 H18 #44 2.480 0.054 0.194 -0.139 2.215 2.970 0.022
H20 #46 C16 #19 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025
H20 #46 C17 #20 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025
H20 #46 C18 #21 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025
H20 #46 H19 #45 2.476 0.056 0.197 -0.141 2.218 2.970 0.022
H21 #47 C7 #10 3.565 -0.020 0.054 -0.074 0.665 3.793 0.025
H21 #47 C8 #11 2.666 0.832 1.312 -0.479 -2.487 3.793 0.025
H21 #47 C9 #12 2.793 0.304 0.606 -0.301 6.167 3.633 0.027
H21 #47 C17 #20 3.417 -0.007 0.090 -0.097 -1.617 3.793 0.025
H21 #47 C18 #21 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025
H21 #47 C19 #22 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025
H21 #47 H22 #25 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022
H21 #47 H8 #37 2.541 0.027 0.147 -0.119 2.884 2.970 0.022
H21 #47 H20 #46 2.459 0.066 0.213 -0.147 2.234 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
TRANS-3,5-DI-T-BUTYL-1,2,3,5-DIAZADIPHOSPHOLANE 981051412
New Structure Name/Conformational Index: DUYRAQ
RING 1 HAS 1 SUBRINGS
PI PAIR ON SP2-N 3
PI PAIR ON SP2-N 5
SUBRING 1 has 4 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P P2 #2 P N1 #3 NR H1 #4 HNR
N2 #5 NR H2 #6 HNR C1 #7 CR C2 #8 CR
C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR
C7 #13 CR C8 #14 CR C9 #15 CR H11 #16 HC
H12 #17 HC H31 #18 HC H32 #19 HC H33 #20 HC
H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC
H52 #25 HC H53 #26 HC H71 #27 HC H72 #28 HC
H73 #29 HC H81 #30 HC H82 #31 HC H83 #32 HC
H91 #33 HC H92 #34 HC H93 #35 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 P2 #2 26 N1 #3 8 H1 #4 23
N2 #5 8 H2 #6 23 C1 #7 1 C2 #8 1
C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1
C7 #13 1 C8 #14 1 C9 #15 1 H11 #16 5
H12 #17 5 H31 #18 5 H32 #19 5 H33 #20 5
H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5
H52 #25 5 H53 #26 5 H71 #27 5 H72 #28 5
H73 #29 5 H81 #30 5 H82 #31 5 H83 #32 5
H91 #33 5 H92 #34 5 H93 #35 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 P2 #2 0.000 N1 #3 0.000 H1 #4 0.000
N2 #5 0.000 H2 #6 0.000 C1 #7 0.000 C2 #8 0.000
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000
H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000
H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000
H91 #33 0.000 H92 #34 0.000 H93 #35 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.223 P2 #2 -0.223 N1 #3 -0.471 H1 #4 0.360
N2 #5 -0.471 H2 #6 0.360 C1 #7 0.334 C2 #8 0.167
C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.167
C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000
H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000
H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000
H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000
H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000
H91 #33 0.000 H92 #34 0.000 H93 #35 0.000
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 65.03903
Bond Stretching 3.16839
Angle Bending 9.04572
Out-of-Plane Bending 0.00000
Stretch-Bend 1.07775
Bond Torsion
Rotatable Bonds 0.68149
Ring Bonds 8.84544
Total Torsion 9.52693
Nonbonded
vdW Repulsion 54.27060
vdW Attraction -34.77356
Net vdW 19.49705
Electrostatic 22.72319
RMS gradient = 2.01E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #3 26 8 0 1.695 1.699 -0.004 0.004 4.027
P1 #1 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790
P1 #1 C2 #8 26 1 0 1.884 1.830 0.054 0.529 2.790
P2 #2 N2 #5 26 8 0 1.695 1.699 -0.004 0.004 4.027
P2 #2 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790
P2 #2 C6 #12 26 1 0 1.884 1.830 0.054 0.531 2.790
N1 #3 H1 #4 8 23 0 1.024 1.019 0.005 0.011 6.490
N1 #3 N2 #5 8 8 0 1.430 1.420 0.010 0.022 3.264
N2 #5 H2 #6 8 23 0 1.024 1.019 0.005 0.011 6.490
C1 #7 H11 #16 1 5 0 1.093 1.093 0.000 0.000 4.766
C1 #7 H12 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #8 C3 #9 1 1 0 1.545 1.508 0.037 0.381 4.258
C2 #8 C4 #10 1 1 0 1.534 1.508 0.026 0.201 4.258
C2 #8 C5 #11 1 1 0 1.544 1.508 0.036 0.366 4.258
C3 #9 H31 #18 1 5 0 1.097 1.093 0.004 0.005 4.766
C3 #9 H32 #19 1 5 0 1.097 1.093 0.004 0.004 4.766
C3 #9 H33 #20 1 5 0 1.096 1.093 0.003 0.004 4.766
C4 #10 H41 #21 1 5 0 1.094 1.093 0.001 0.001 4.766
C4 #10 H42 #22 1 5 0 1.095 1.093 0.002 0.001 4.766
C4 #10 H43 #23 1 5 0 1.097 1.093 0.004 0.006 4.766
C5 #11 H51 #24 1 5 0 1.096 1.093 0.003 0.003 4.766
C5 #11 H52 #25 1 5 0 1.097 1.093 0.004 0.004 4.766
C5 #11 H53 #26 1 5 0 1.097 1.093 0.004 0.005 4.766
C6 #12 C7 #13 1 1 0 1.534 1.508 0.026 0.201 4.258
C6 #12 C8 #14 1 1 0 1.544 1.508 0.036 0.366 4.258
C6 #12 C9 #15 1 1 0 1.544 1.508 0.036 0.379 4.258
C7 #13 H71 #27 1 5 0 1.094 1.093 0.001 0.000 4.766
C7 #13 H72 #28 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #13 H73 #29 1 5 0 1.097 1.093 0.004 0.006 4.766
C8 #14 H81 #30 1 5 0 1.097 1.093 0.004 0.005 4.766
C8 #14 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766
C8 #14 H83 #32 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #15 H91 #33 1 5 0 1.097 1.093 0.004 0.005 4.766
C9 #15 H92 #34 1 5 0 1.097 1.093 0.004 0.004 4.766
C9 #15 H93 #35 1 5 0 1.096 1.093 0.003 0.004 4.766
TOTAL BOND STRAIN ENERGY = 3.1684
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 C1 8 26 1 0 97.047 96.331 0.716 0.014 1.263
N1 P1 #1 C2 8 26 1 0 101.884 96.331 5.553 0.821 1.263
C1 P1 #1 C2 1 26 1 0 104.680 98.054 6.626 0.996 1.085
N2 P2 #2 C1 8 26 1 0 97.050 96.331 0.719 0.014 1.263
N2 P2 #2 C6 8 26 1 0 101.882 96.331 5.551 0.820 1.263
C1 P2 #2 C6 1 26 1 0 104.674 98.054 6.620 0.994 1.085
P1 N1 #3 H1 26 8 23 0 111.230 110.959 0.271 0.001 0.553
P1 N1 #3 N2 26 8 8 0 116.867 110.816 6.051 0.805 1.047
H1 N1 #3 N2 23 8 8 0 109.661 108.917 0.744 0.010 0.792
P2 N2 #5 N1 26 8 8 0 116.863 110.816 6.047 0.804 1.047
P2 N2 #5 H2 26 8 23 0 111.221 110.959 0.262 0.001 0.553
N1 N2 #5 H2 8 8 23 0 109.666 108.917 0.749 0.010 0.792
P1 C1 #7 P2 26 1 26 0 109.250 118.700 -9.450 1.304 0.625
P1 C1 #7 H11 26 1 5 0 111.288 111.172 0.116 0.000 0.466
P1 C1 #7 H12 26 1 5 0 109.342 111.172 -1.830 0.035 0.466
P2 C1 #7 H11 26 1 5 0 109.339 111.172 -1.833 0.035 0.466
P2 C1 #7 H12 26 1 5 0 111.297 111.172 0.125 0.000 0.466
H11 C1 #7 H12 5 1 5 0 106.310 108.836 -2.526 0.073 0.516
P1 C2 #8 C3 26 1 1 0 108.199 109.879 -1.680 0.052 0.833
P1 C2 #8 C4 26 1 1 0 115.114 109.879 5.235 0.482 0.833
P1 C2 #8 C5 26 1 1 0 108.092 109.879 -1.787 0.059 0.833
C3 C2 #8 C4 1 1 1 0 108.579 109.608 -1.029 0.020 0.851
C3 C2 #8 C5 1 1 1 0 107.872 109.608 -1.736 0.057 0.851
C4 C2 #8 C5 1 1 1 0 108.766 109.608 -0.842 0.013 0.851
C2 C3 #9 H31 1 1 5 0 111.841 110.549 1.292 0.023 0.636
C2 C3 #9 H32 1 1 5 0 110.922 110.549 0.373 0.002 0.636
C2 C3 #9 H33 1 1 5 0 111.820 110.549 1.271 0.022 0.636
H31 C3 #9 H32 5 1 5 0 107.269 108.836 -1.567 0.028 0.516
H31 C3 #9 H33 5 1 5 0 107.578 108.836 -1.258 0.018 0.516
H32 C3 #9 H33 5 1 5 0 107.164 108.836 -1.672 0.032 0.516
C2 C4 #10 H41 1 1 5 0 112.440 110.549 1.891 0.049 0.636
C2 C4 #10 H42 1 1 5 0 112.194 110.549 1.645 0.037 0.636
C2 C4 #10 H43 1 1 5 0 110.602 110.549 0.053 0.000 0.636
H41 C4 #10 H42 5 1 5 0 108.151 108.836 -0.685 0.005 0.516
H41 C4 #10 H43 5 1 5 0 106.664 108.836 -2.172 0.054 0.516
H42 C4 #10 H43 5 1 5 0 106.459 108.836 -2.377 0.065 0.516
C2 C5 #11 H51 1 1 5 0 111.967 110.549 1.418 0.028 0.636
C2 C5 #11 H52 1 1 5 0 110.918 110.549 0.369 0.002 0.636
C2 C5 #11 H53 1 1 5 0 111.832 110.549 1.283 0.023 0.636
H51 C5 #11 H52 5 1 5 0 107.116 108.836 -1.720 0.034 0.516
H51 C5 #11 H53 5 1 5 0 107.532 108.836 -1.304 0.019 0.516
H52 C5 #11 H53 5 1 5 0 107.218 108.836 -1.618 0.030 0.516
P2 C6 #12 C7 26 1 1 0 115.110 109.879 5.231 0.481 0.833
P2 C6 #12 C8 26 1 1 0 108.091 109.879 -1.788 0.059 0.833
P2 C6 #12 C9 26 1 1 0 108.196 109.879 -1.683 0.052 0.833
C7 C6 #12 C8 1 1 1 0 108.769 109.608 -0.839 0.013 0.851
C7 C6 #12 C9 1 1 1 0 108.581 109.608 -1.027 0.020 0.851
C8 C6 #12 C9 1 1 1 0 107.877 109.608 -1.731 0.057 0.851
C6 C7 #13 H71 1 1 5 0 112.436 110.549 1.887 0.049 0.636
C6 C7 #13 H72 1 1 5 0 112.195 110.549 1.646 0.037 0.636
C6 C7 #13 H73 1 1 5 0 110.591 110.549 0.042 0.000 0.636
H71 C7 #13 H72 5 1 5 0 108.153 108.836 -0.683 0.005 0.516
H71 C7 #13 H73 5 1 5 0 106.669 108.836 -2.167 0.054 0.516
H72 C7 #13 H73 5 1 5 0 106.465 108.836 -2.371 0.065 0.516
C6 C8 #14 H81 1 1 5 0 111.829 110.549 1.280 0.023 0.636
C6 C8 #14 H82 1 1 5 0 111.968 110.549 1.419 0.028 0.636
C6 C8 #14 H83 1 1 5 0 110.914 110.549 0.365 0.002 0.636
H81 C8 #14 H82 5 1 5 0 107.535 108.836 -1.301 0.019 0.516
H81 C8 #14 H83 5 1 5 0 107.223 108.836 -1.613 0.030 0.516
H82 C8 #14 H83 5 1 5 0 107.116 108.836 -1.720 0.034 0.516
C6 C9 #15 H91 1 1 5 0 111.841 110.549 1.292 0.023 0.636
C6 C9 #15 H92 1 1 5 0 110.919 110.549 0.370 0.002 0.636
C6 C9 #15 H93 1 1 5 0 111.827 110.549 1.278 0.023 0.636
H91 C9 #15 H92 5 1 5 0 107.264 108.836 -1.572 0.028 0.516
H91 C9 #15 H93 5 1 5 0 107.574 108.836 -1.262 0.018 0.516
H92 C9 #15 H93 5 1 5 0 107.167 108.836 -1.669 0.032 0.516
TOTAL ANGLE STRAIN ENERGY = 9.0457
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 C1 8 26 1 0 97.047 0.716 -0.004 -0.002 0.300
C1 P1 #1 N1 1 26 8 0 97.047 0.716 0.016 0.009 0.300
N1 P1 #1 C2 8 26 1 0 101.884 5.553 -0.004 -0.015 0.300
C2 P1 #1 N1 1 26 8 0 101.884 5.553 0.054 0.227 0.300
C1 P1 #1 C2 1 26 1 0 104.680 6.626 0.016 0.080 0.300
C2 P1 #1 C1 1 26 1 0 104.680 6.626 0.054 0.270 0.300
N2 P2 #2 C1 8 26 1 0 97.050 0.719 -0.004 -0.002 0.300
C1 P2 #2 N2 1 26 8 0 97.050 0.719 0.016 0.009 0.300
N2 P2 #2 C6 8 26 1 0 101.882 5.551 -0.004 -0.015 0.300
C6 P2 #2 N2 1 26 8 0 101.882 5.551 0.054 0.227 0.300
C1 P2 #2 C6 1 26 1 0 104.674 6.620 0.016 0.079 0.300
C6 P2 #2 C1 1 26 1 0 104.674 6.620 0.054 0.271 0.300
P1 N1 #3 H1 26 8 23 0 111.230 0.271 -0.004 -0.001 0.350
H1 N1 #3 P1 23 8 26 0 111.230 0.271 0.005 0.000 0.050
P1 N1 #3 N2 26 8 8 0 116.867 6.051 -0.004 -0.027 0.500
N2 N1 #3 P1 8 8 26 0 116.867 6.051 0.010 0.044 0.300
H1 N1 #3 N2 23 8 8 0 109.661 0.744 0.005 0.001 0.100
N2 N1 #3 H1 8 8 23 0 109.661 0.744 0.010 0.005 0.300
P2 N2 #5 N1 26 8 8 0 116.863 6.047 -0.004 -0.027 0.500
N1 N2 #5 P2 8 8 26 0 116.863 6.047 0.010 0.044 0.300
P2 N2 #5 H2 26 8 23 0 111.221 0.262 -0.004 -0.001 0.350
H2 N2 #5 P2 23 8 26 0 111.221 0.262 0.005 0.000 0.050
N1 N2 #5 H2 8 8 23 0 109.666 0.749 0.010 0.006 0.300
H2 N2 #5 N1 23 8 8 0 109.666 0.749 0.005 0.001 0.100
P1 C1 #7 P2 26 1 26 0 109.250 -9.450 0.016 -0.189 0.500
P2 C1 #7 P1 26 1 26 0 109.250 -9.450 0.016 -0.189 0.500
P1 C1 #7 H11 26 1 5 0 111.288 0.116 0.016 0.002 0.350
H11 C1 #7 P1 5 1 26 0 111.288 0.116 0.000 0.000 0.050
P1 C1 #7 H12 26 1 5 0 109.342 -1.830 0.016 -0.026 0.350
H12 C1 #7 P1 5 1 26 0 109.342 -1.830 0.000 0.000 0.050
P2 C1 #7 H11 26 1 5 0 109.339 -1.833 0.016 -0.026 0.350
H11 C1 #7 P2 5 1 26 0 109.339 -1.833 0.000 0.000 0.050
P2 C1 #7 H12 26 1 5 0 111.297 0.125 0.016 0.002 0.350
H12 C1 #7 P2 5 1 26 0 111.297 0.125 0.000 0.000 0.050
H11 C1 #7 H12 5 1 5 0 106.310 -2.526 0.000 0.000 0.115
H12 C1 #7 H11 5 1 5 0 106.310 -2.526 0.000 0.000 0.115
P1 C2 #8 C3 26 1 1 0 108.199 -1.680 0.054 -0.114 0.500
C3 C2 #8 P1 1 1 26 0 108.199 -1.680 0.037 -0.046 0.300
P1 C2 #8 C4 26 1 1 0 115.114 5.235 0.054 0.356 0.500
C4 C2 #8 P1 1 1 26 0 115.114 5.235 0.026 0.104 0.300
P1 C2 #8 C5 26 1 1 0 108.092 -1.787 0.054 -0.122 0.500
C5 C2 #8 P1 1 1 26 0 108.092 -1.787 0.036 -0.048 0.300
C3 C2 #8 C4 1 1 1 0 108.579 -1.029 0.037 -0.019 0.206
C4 C2 #8 C3 1 1 1 0 108.579 -1.029 0.026 -0.014 0.206
C3 C2 #8 C5 1 1 1 0 107.872 -1.736 0.037 -0.033 0.206
C5 C2 #8 C3 1 1 1 0 107.872 -1.736 0.036 -0.032 0.206
C4 C2 #8 C5 1 1 1 0 108.766 -0.842 0.026 -0.011 0.206
C5 C2 #8 C4 1 1 1 0 108.766 -0.842 0.036 -0.016 0.206
C2 C3 #9 H31 1 1 5 0 111.841 1.292 0.037 0.027 0.227
H31 C3 #9 C2 5 1 1 0 111.841 1.292 0.004 0.001 0.070
C2 C3 #9 H32 1 1 5 0 110.922 0.373 0.037 0.008 0.227
H32 C3 #9 C2 5 1 1 0 110.922 0.373 0.004 0.000 0.070
C2 C3 #9 H33 1 1 5 0 111.820 1.271 0.037 0.026 0.227
H33 C3 #9 C2 5 1 1 0 111.820 1.271 0.003 0.001 0.070
H31 C3 #9 H32 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H32 C3 #9 H31 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115
H31 C3 #9 H33 5 1 5 0 107.578 -1.258 0.004 -0.001 0.115
H33 C3 #9 H31 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115
H32 C3 #9 H33 5 1 5 0 107.164 -1.672 0.004 -0.002 0.115
H33 C3 #9 H32 5 1 5 0 107.164 -1.672 0.003 -0.002 0.115
C2 C4 #10 H41 1 1 5 0 112.440 1.891 0.026 0.028 0.227
H41 C4 #10 C2 5 1 1 0 112.440 1.891 0.001 0.000 0.070
C2 C4 #10 H42 1 1 5 0 112.194 1.645 0.026 0.025 0.227
H42 C4 #10 C2 5 1 1 0 112.194 1.645 0.002 0.000 0.070
C2 C4 #10 H43 1 1 5 0 110.602 0.053 0.026 0.001 0.227
H43 C4 #10 C2 5 1 1 0 110.602 0.053 0.004 0.000 0.070
H41 C4 #10 H42 5 1 5 0 108.151 -0.685 0.001 0.000 0.115
H42 C4 #10 H41 5 1 5 0 108.151 -0.685 0.002 0.000 0.115
H41 C4 #10 H43 5 1 5 0 106.664 -2.172 0.001 -0.001 0.115
H43 C4 #10 H41 5 1 5 0 106.664 -2.172 0.004 -0.003 0.115
H42 C4 #10 H43 5 1 5 0 106.459 -2.377 0.002 -0.001 0.115
H43 C4 #10 H42 5 1 5 0 106.459 -2.377 0.004 -0.003 0.115
C2 C5 #11 H51 1 1 5 0 111.967 1.418 0.036 0.029 0.227
H51 C5 #11 C2 5 1 1 0 111.967 1.418 0.003 0.001 0.070
C2 C5 #11 H52 1 1 5 0 110.918 0.369 0.036 0.008 0.227
H52 C5 #11 C2 5 1 1 0 110.918 0.369 0.004 0.000 0.070
C2 C5 #11 H53 1 1 5 0 111.832 1.283 0.036 0.026 0.227
H53 C5 #11 C2 5 1 1 0 111.832 1.283 0.004 0.001 0.070
H51 C5 #11 H52 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115
H52 C5 #11 H51 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115
H51 C5 #11 H53 5 1 5 0 107.532 -1.304 0.003 -0.001 0.115
H53 C5 #11 H51 5 1 5 0 107.532 -1.304 0.004 -0.001 0.115
H52 C5 #11 H53 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115
H53 C5 #11 H52 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115
P2 C6 #12 C7 26 1 1 0 115.110 5.231 0.054 0.357 0.500
C7 C6 #12 P2 1 1 26 0 115.110 5.231 0.026 0.104 0.300
P2 C6 #12 C8 26 1 1 0 108.091 -1.788 0.054 -0.122 0.500
C8 C6 #12 P2 1 1 26 0 108.091 -1.788 0.036 -0.048 0.300
P2 C6 #12 C9 26 1 1 0 108.196 -1.683 0.054 -0.115 0.500
C9 C6 #12 P2 1 1 26 0 108.196 -1.683 0.036 -0.046 0.300
C7 C6 #12 C8 1 1 1 0 108.769 -0.839 0.026 -0.011 0.206
C8 C6 #12 C7 1 1 1 0 108.769 -0.839 0.036 -0.016 0.206
C7 C6 #12 C9 1 1 1 0 108.581 -1.027 0.026 -0.014 0.206
C9 C6 #12 C7 1 1 1 0 108.581 -1.027 0.036 -0.019 0.206
C8 C6 #12 C9 1 1 1 0 107.877 -1.731 0.036 -0.032 0.206
C9 C6 #12 C8 1 1 1 0 107.877 -1.731 0.036 -0.033 0.206
C6 C7 #13 H71 1 1 5 0 112.436 1.887 0.026 0.028 0.227
H71 C7 #13 C6 5 1 1 0 112.436 1.887 0.001 0.000 0.070
C6 C7 #13 H72 1 1 5 0 112.195 1.646 0.026 0.025 0.227
H72 C7 #13 C6 5 1 1 0 112.195 1.646 0.001 0.000 0.070
C6 C7 #13 H73 1 1 5 0 110.591 0.042 0.026 0.001 0.227
H73 C7 #13 C6 5 1 1 0 110.591 0.042 0.004 0.000 0.070
H71 C7 #13 H72 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H72 C7 #13 H71 5 1 5 0 108.153 -0.683 0.001 0.000 0.115
H71 C7 #13 H73 5 1 5 0 106.669 -2.167 0.001 -0.001 0.115
H73 C7 #13 H71 5 1 5 0 106.669 -2.167 0.004 -0.003 0.115
H72 C7 #13 H73 5 1 5 0 106.465 -2.371 0.001 -0.001 0.115
H73 C7 #13 H72 5 1 5 0 106.465 -2.371 0.004 -0.003 0.115
C6 C8 #14 H81 1 1 5 0 111.829 1.280 0.036 0.026 0.227
H81 C8 #14 C6 5 1 1 0 111.829 1.280 0.004 0.001 0.070
C6 C8 #14 H82 1 1 5 0 111.968 1.419 0.036 0.029 0.227
H82 C8 #14 C6 5 1 1 0 111.968 1.419 0.003 0.001 0.070
C6 C8 #14 H83 1 1 5 0 110.914 0.365 0.036 0.007 0.227
H83 C8 #14 C6 5 1 1 0 110.914 0.365 0.004 0.000 0.070
H81 C8 #14 H82 5 1 5 0 107.535 -1.301 0.004 -0.001 0.115
H82 C8 #14 H81 5 1 5 0 107.535 -1.301 0.003 -0.001 0.115
H81 C8 #14 H83 5 1 5 0 107.223 -1.613 0.004 -0.002 0.115
H83 C8 #14 H81 5 1 5 0 107.223 -1.613 0.004 -0.002 0.115
H82 C8 #14 H83 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115
H83 C8 #14 H82 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115
C6 C9 #15 H91 1 1 5 0 111.841 1.292 0.036 0.027 0.227
H91 C9 #15 C6 5 1 1 0 111.841 1.292 0.004 0.001 0.070
C6 C9 #15 H92 1 1 5 0 110.919 0.370 0.036 0.008 0.227
H92 C9 #15 C6 5 1 1 0 110.919 0.370 0.004 0.000 0.070
C6 C9 #15 H93 1 1 5 0 111.827 1.278 0.036 0.027 0.227
H93 C9 #15 C6 5 1 1 0 111.827 1.278 0.003 0.001 0.070
H91 C9 #15 H92 5 1 5 0 107.264 -1.572 0.004 -0.002 0.115
H92 C9 #15 H91 5 1 5 0 107.264 -1.572 0.004 -0.002 0.115
H91 C9 #15 H93 5 1 5 0 107.574 -1.262 0.004 -0.001 0.115
H93 C9 #15 H91 5 1 5 0 107.574 -1.262 0.003 -0.001 0.115
H92 C9 #15 H93 5 1 5 0 107.167 -1.669 0.004 -0.002 0.115
H93 C9 #15 H92 5 1 5 0 107.167 -1.669 0.003 -0.002 0.115
TOTAL STRETCH-BEND STRAIN ENERGY = 1.0778
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 C1 C2 #8 8 26 1 1 69.621 0.000 0.000
N1 P1 C2 C1 #7 8 26 1 1 -71.936 0.000 0.000
C1 P1 C2 N1 #3 1 26 1 8 74.096 0.000 0.000
N2 P2 C1 C6 #12 8 26 1 1 69.627 0.000 0.000
N2 P2 C6 C1 #7 8 26 1 1 -71.940 0.000 0.000
C1 P2 C6 N2 #5 1 26 1 8 74.098 0.000 0.000
P1 N1 H1 N2 #5 26 8 23 8 -45.454 0.000 0.000
P1 N1 N2 H1 #4 26 8 8 23 48.134 0.000 0.000
H1 N1 N2 P1 #1 23 8 8 26 -44.866 0.000 0.000
P2 N2 N1 H2 #6 26 8 8 23 48.142 0.000 0.000
P2 N2 H2 N1 #3 26 8 23 8 -45.460 0.000 0.000
N1 N2 H2 P2 #2 8 8 23 26 44.877 0.000 0.000
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 N2 #5 P2 26 8 8 26 0 -20.430 0.278 0.000 0.000 0.375
P1 N1 #3 N2 #5 H2 26 8 8 23 0 107.297 0.335 0.000 0.000 0.375
P1 C1 #7 P2 #2 N2 26 1 26 8 5 -4.337 0.371 0.000 0.000 0.376
P1 C1 #7 P2 #2 C6 26 1 26 1 0 99.954 0.337 0.000 0.000 0.450
P1 C2 #8 C3 #9 H31 26 1 1 5 0 -56.365 0.003 0.000 0.000 0.300
P1 C2 #8 C3 #9 H32 26 1 1 5 0 -176.076 0.003 0.000 0.000 0.300
P1 C2 #8 C3 #9 H33 26 1 1 5 0 64.361 0.004 0.000 0.000 0.300
P1 C2 #8 C4 #10 H41 26 1 1 5 0 59.090 0.000 0.000 0.000 0.300
P1 C2 #8 C4 #10 H42 26 1 1 5 0 -63.084 0.002 0.000 0.000 0.300
P1 C2 #8 C4 #10 H43 26 1 1 5 0 178.213 0.001 0.000 0.000 0.300
P1 C2 #8 C5 #11 H51 26 1 1 5 0 -64.536 0.004 0.000 0.000 0.300
P1 C2 #8 C5 #11 H52 26 1 1 5 0 175.866 0.004 0.000 0.000 0.300
P1 C2 #8 C5 #11 H53 26 1 1 5 0 56.228 0.003 0.000 0.000 0.300
P2 N2 #5 N1 #3 H1 26 8 8 23 0 107.309 0.335 0.000 0.000 0.375
P2 C1 #7 P1 #1 N1 26 1 26 8 5 -4.347 0.371 0.000 0.000 0.376
P2 C1 #7 P1 #1 C2 26 1 26 1 0 99.946 0.337 0.000 0.000 0.450
P2 C6 #12 C7 #13 H71 26 1 1 5 0 59.093 0.000 0.000 0.000 0.300
P2 C6 #12 C7 #13 H72 26 1 1 5 0 -63.082 0.002 0.000 0.000 0.300
P2 C6 #12 C7 #13 H73 26 1 1 5 0 178.214 0.001 0.000 0.000 0.300
P2 C6 #12 C8 #14 H81 26 1 1 5 0 56.226 0.003 0.000 0.000 0.300
P2 C6 #12 C8 #14 H82 26 1 1 5 0 -64.540 0.004 0.000 0.000 0.300
P2 C6 #12 C8 #14 H83 26 1 1 5 0 175.865 0.004 0.000 0.000 0.300
P2 C6 #12 C9 #15 H91 26 1 1 5 0 -56.369 0.003 0.000 0.000 0.300
P2 C6 #12 C9 #15 H92 26 1 1 5 0 -176.071 0.003 0.000 0.000 0.300
P2 C6 #12 C9 #15 H93 26 1 1 5 0 64.358 0.004 0.000 0.000 0.300
N1 P1 #1 C1 #7 H11 8 26 1 5 0 -125.179 0.442 0.000 0.000 0.450
N1 P1 #1 C1 #7 H12 8 26 1 5 0 117.679 0.448 0.000 0.000 0.450
N1 P1 #1 C2 #8 C3 8 26 1 1 0 -69.999 0.030 0.000 0.000 0.450
N1 P1 #1 C2 #8 C4 8 26 1 1 0 51.637 0.021 0.000 0.000 0.450
N1 P1 #1 C2 #8 C5 8 26 1 1 0 173.434 0.013 0.000 0.000 0.450
N1 N2 #5 P2 #2 C1 8 8 26 1 5 14.328 0.410 0.000 0.000 0.474
N1 N2 #5 P2 #2 C6 8 8 26 1 0 -92.342 0.266 0.000 0.000 0.474
H1 N1 #3 P1 #1 C1 23 8 26 1 0 -112.637 0.457 0.000 0.000 0.474
H1 N1 #3 P1 #1 C2 23 8 26 1 0 140.688 0.348 0.000 0.000 0.474
H1 N1 #3 N2 #5 H2 23 8 8 23 0 -124.964 0.369 0.000 0.000 0.375
N2 P2 #2 C1 #7 H11 8 26 1 5 0 117.676 0.448 0.000 0.000 0.450
N2 P2 #2 C1 #7 H12 8 26 1 5 0 -125.178 0.442 0.000 0.000 0.450
N2 P2 #2 C6 #12 C7 8 26 1 1 0 51.636 0.021 0.000 0.000 0.450
N2 P2 #2 C6 #12 C8 8 26 1 1 0 173.432 0.013 0.000 0.000 0.450
N2 P2 #2 C6 #12 C9 8 26 1 1 0 -69.996 0.030 0.000 0.000 0.450
N2 N1 #3 P1 #1 C1 8 8 26 1 5 14.335 0.410 0.000 0.000 0.474
N2 N1 #3 P1 #1 C2 8 8 26 1 0 -92.340 0.266 0.000 0.000 0.474
H2 N2 #5 P2 #2 C1 23 8 26 1 0 -112.639 0.457 0.000 0.000 0.474
H2 N2 #5 P2 #2 C6 23 8 26 1 0 140.691 0.348 0.000 0.000 0.474
C1 P1 #1 C2 #8 C3 1 26 1 1 0 -170.644 0.026 0.000 0.000 0.450
C1 P1 #1 C2 #8 C4 1 26 1 1 0 -49.008 0.036 0.000 0.000 0.450
C1 P1 #1 C2 #8 C5 1 26 1 1 0 72.788 0.049 0.000 0.000 0.450
C1 P2 #2 C6 #12 C7 1 26 1 1 0 -49.010 0.036 0.000 0.000 0.450
C1 P2 #2 C6 #12 C8 1 26 1 1 0 72.786 0.049 0.000 0.000 0.450
C1 P2 #2 C6 #12 C9 1 26 1 1 0 -170.642 0.026 0.000 0.000 0.450
C2 P1 #1 C1 #7 H11 1 26 1 5 0 -20.886 0.328 0.000 0.000 0.450
C2 P1 #1 C1 #7 H12 1 26 1 5 0 -138.028 0.357 0.000 0.000 0.450
C3 C2 #8 C4 #10 H41 1 1 1 5 0 -179.480 0.000 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H42 1 1 1 5 0 58.346 0.031 0.639 -0.630 0.264
C3 C2 #8 C4 #10 H43 1 1 1 5 0 -60.357 0.002 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H51 1 1 1 5 0 178.684 0.000 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H52 1 1 1 5 0 59.085 0.020 0.639 -0.630 0.264
C3 C2 #8 C5 #11 H53 1 1 1 5 0 -60.552 -0.001 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H31 1 1 1 5 0 178.054 0.000 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H32 1 1 1 5 0 58.343 0.031 0.639 -0.630 0.264
C4 C2 #8 C3 #9 H33 1 1 1 5 0 -61.220 -0.010 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H51 1 1 1 5 0 61.095 -0.009 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H52 1 1 1 5 0 -58.503 0.029 0.639 -0.630 0.264
C4 C2 #8 C5 #11 H53 1 1 1 5 0 -178.140 0.000 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H31 1 1 1 5 0 60.346 0.002 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H32 1 1 1 5 0 -59.365 0.016 0.639 -0.630 0.264
C5 C2 #8 C3 #9 H33 1 1 1 5 0 -178.928 0.000 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H41 1 1 1 5 0 -62.342 -0.025 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H42 1 1 1 5 0 175.485 0.001 0.639 -0.630 0.264
C5 C2 #8 C4 #10 H43 1 1 1 5 0 56.782 0.055 0.639 -0.630 0.264
C6 P2 #2 C1 #7 H11 1 26 1 5 0 -138.033 0.357 0.000 0.000 0.450
C6 P2 #2 C1 #7 H12 1 26 1 5 0 -20.887 0.328 0.000 0.000 0.450
C7 C6 #12 C8 #14 H81 1 1 1 5 0 -178.147 0.000 0.639 -0.630 0.264
C7 C6 #12 C8 #14 H82 1 1 1 5 0 61.086 -0.009 0.639 -0.630 0.264
C7 C6 #12 C8 #14 H83 1 1 1 5 0 -58.509 0.029 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H91 1 1 1 5 0 178.057 0.000 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H92 1 1 1 5 0 58.355 0.031 0.639 -0.630 0.264
C7 C6 #12 C9 #15 H93 1 1 1 5 0 -61.216 -0.010 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H71 1 1 1 5 0 -62.336 -0.025 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H72 1 1 1 5 0 175.489 0.001 0.639 -0.630 0.264
C8 C6 #12 C7 #13 H73 1 1 1 5 0 56.784 0.055 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H91 1 1 1 5 0 60.341 0.002 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H92 1 1 1 5 0 -59.361 0.016 0.639 -0.630 0.264
C8 C6 #12 C9 #15 H93 1 1 1 5 0 -178.932 0.000 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H71 1 1 1 5 0 -179.483 0.000 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H72 1 1 1 5 0 58.342 0.031 0.639 -0.630 0.264
C9 C6 #12 C7 #13 H73 1 1 1 5 0 -60.362 0.002 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H81 1 1 1 5 0 -60.552 -0.001 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H82 1 1 1 5 0 178.681 0.000 0.639 -0.630 0.264
C9 C6 #12 C8 #14 H83 1 1 1 5 0 59.086 0.020 0.639 -0.630 0.264
TOTAL TORSION STRAIN ENERGY = 9.5269
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01
TOTAL VDWAALS REP ATTR ELECTRO TORSION
42.902 19.497 54.271 -34.774 22.723 0.681
SIGNIFICANT NONBONDED INTERACTIONS:
ATOM PAIR R VDW EREP EATTR EQ R* EPS
H2 #6 H1 #4 2.723 -0.020 0.013 -0.033 11.640 2.614 0.022
C1 #7 H1 #4 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033
C1 #7 H2 #6 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033
C2 #8 P2 #2 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119
C2 #8 N2 #5 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070
C3 #9 P2 #2 5.194 -0.060 0.010 -0.070 0.000 4.310 0.119
C3 #9 N1 #3 3.258 0.277 0.792 -0.516 0.000 3.984 0.070
C3 #9 N2 #5 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070
C3 #9 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068
C4 #10 P2 #2 3.776 0.048 0.612 -0.564 0.000 4.310 0.119
C4 #10 N1 #3 3.185 0.421 1.019 -0.597 0.000 3.984 0.070
C4 #10 N2 #5 3.386 0.110 0.513 -0.403 0.000 3.984 0.070
C4 #10 H2 #6 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033
C4 #10 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068
C5 #11 P2 #2 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119
C5 #11 N1 #3 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070
C5 #11 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068
C6 #12 P1 #1 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119
C6 #12 N1 #3 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070
C7 #13 P1 #1 3.776 0.048 0.612 -0.564 0.000 4.310 0.119
C7 #13 N1 #3 3.385 0.110 0.513 -0.403 0.000 3.984 0.070
C7 #13 H1 #4 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033
C7 #13 N2 #5 3.185 0.421 1.019 -0.597 0.000 3.984 0.070
C7 #13 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068
C8 #14 P1 #1 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119
C8 #14 N2 #5 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070
C8 #14 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068
C9 #15 P1 #1 5.193 -0.060 0.010 -0.070 0.000 4.310 0.119
C9 #15 N1 #3 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070
C9 #15 N2 #5 3.258 0.277 0.793 -0.516 0.000 3.984 0.070
C9 #15 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068
H11 #16 N1 #3 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028
H11 #16 N2 #5 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028
H11 #16 C2 #8 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H11 #16 C4 #10 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H11 #16 C5 #11 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H11 #16 C6 #12 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #17 N1 #3 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028
H12 #17 N2 #5 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028
H12 #17 C2 #8 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028
H12 #17 C6 #12 2.879 0.167 0.406 -0.239 0.000 3.599 0.028
H12 #17 C7 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028
H12 #17 C8 #14 3.005 0.071 0.252 -0.181 0.000 3.599 0.028
H31 #18 P1 #1 2.946 0.996 1.646 -0.650 0.000 4.087 0.039
H31 #18 N1 #3 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028
H31 #18 C4 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H31 #18 C5 #11 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H32 #19 P1 #1 3.779 -0.026 0.105 -0.130 0.000 4.087 0.039
H32 #19 C4 #10 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H32 #19 C5 #11 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H33 #20 P1 #1 3.019 0.740 1.295 -0.555 0.000 4.087 0.039
H33 #20 N1 #3 2.884 0.218 0.481 -0.263 0.000 3.667 0.028
H33 #20 N2 #5 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028
H33 #20 C4 #10 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H33 #20 C5 #11 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H41 #21 P1 #1 3.120 0.481 0.931 -0.451 0.000 4.087 0.039
H41 #21 P2 #2 3.269 0.233 0.567 -0.333 0.000 4.087 0.039
H41 #21 N1 #3 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028
H41 #21 N2 #5 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028
H41 #21 C1 #7 2.871 0.175 0.419 -0.243 0.000 3.599 0.028
H41 #21 C3 #9 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H41 #21 C5 #11 2.790 0.276 0.569 -0.293 0.000 3.599 0.028
H41 #21 H11 #16 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H42 #22 P1 #1 3.150 0.419 0.843 -0.424 0.000 4.087 0.039
H42 #22 P2 #2 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039
H42 #22 N1 #3 2.831 0.290 0.586 -0.297 0.000 3.667 0.028
H42 #22 N2 #5 2.867 0.240 0.514 -0.274 0.000 3.667 0.028
H42 #22 H2 #6 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H42 #22 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H42 #22 C3 #9 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H42 #22 C5 #11 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H42 #22 H32 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H42 #22 H33 #20 2.570 0.017 0.128 -0.110 0.000 2.970 0.022
H43 #23 P1 #1 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039
H43 #23 C3 #9 2.744 0.350 0.675 -0.325 0.000 3.599 0.028
H43 #23 C5 #11 2.718 0.398 0.744 -0.346 0.000 3.599 0.028
H43 #23 H32 #19 2.521 0.035 0.160 -0.125 0.000 2.970 0.022
H43 #23 H33 #20 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
H51 #24 P1 #1 3.020 0.738 1.292 -0.555 0.000 4.087 0.039
H51 #24 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028
H51 #24 C3 #9 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H51 #24 C4 #10 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H51 #24 H11 #16 2.339 0.166 0.369 -0.203 0.000 2.970 0.022
H51 #24 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H51 #24 H43 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H52 #25 P1 #1 3.777 -0.026 0.105 -0.131 0.000 4.087 0.039
H52 #25 C3 #9 2.733 0.370 0.705 -0.334 0.000 3.599 0.028
H52 #25 C4 #10 2.739 0.358 0.687 -0.329 0.000 3.599 0.028
H52 #25 H31 #18 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H52 #25 H32 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H52 #25 H41 #21 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H52 #25 H43 #23 2.495 0.047 0.180 -0.134 0.000 2.970 0.022
H53 #26 P1 #1 2.941 1.014 1.670 -0.656 0.000 4.087 0.039
H53 #26 C1 #7 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028
H53 #26 C3 #9 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H53 #26 C4 #10 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H53 #26 H31 #18 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H53 #26 H32 #19 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H71 #27 P1 #1 3.269 0.233 0.567 -0.333 0.000 4.087 0.039
H71 #27 P2 #2 3.120 0.481 0.931 -0.451 0.000 4.087 0.039
H71 #27 N1 #3 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028
H71 #27 N2 #5 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028
H71 #27 C1 #7 2.871 0.176 0.419 -0.244 0.000 3.599 0.028
H71 #27 C8 #14 2.790 0.276 0.569 -0.293 0.000 3.599 0.028
H71 #27 C9 #15 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028
H71 #27 H12 #17 2.335 0.171 0.376 -0.205 0.000 2.970 0.022
H72 #28 P1 #1 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039
H72 #28 P2 #2 3.150 0.419 0.843 -0.424 0.000 4.087 0.039
H72 #28 N1 #3 2.867 0.240 0.514 -0.274 0.000 3.667 0.028
H72 #28 H1 #4 2.290 0.079 0.232 -0.153 0.000 2.792 0.021
H72 #28 N2 #5 2.831 0.290 0.587 -0.297 0.000 3.667 0.028
H72 #28 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028
H72 #28 C8 #14 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028
H72 #28 C9 #15 2.751 0.338 0.659 -0.320 0.000 3.599 0.028
H73 #29 P2 #2 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039
H73 #29 C8 #14 2.718 0.399 0.744 -0.346 0.000 3.599 0.028
H73 #29 C9 #15 2.744 0.350 0.675 -0.325 0.000 3.599 0.028
H81 #30 P2 #2 2.942 1.014 1.670 -0.656 0.000 4.087 0.039
H81 #30 C1 #7 3.824 -0.025 0.013 -0.038 0.000 3.599 0.028
H81 #30 C7 #13 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028
H81 #30 C9 #15 2.759 0.325 0.639 -0.315 0.000 3.599 0.028
H82 #31 P2 #2 3.020 0.738 1.292 -0.554 0.000 4.087 0.039
H82 #31 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028
H82 #31 C7 #13 2.776 0.297 0.599 -0.302 0.000 3.599 0.028
H82 #31 C9 #15 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028
H82 #31 H12 #17 2.339 0.166 0.369 -0.203 0.000 2.970 0.022
H82 #31 H71 #27 2.616 0.005 0.104 -0.099 0.000 2.970 0.022
H82 #31 H73 #29 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022
H83 #32 P2 #2 3.778 -0.026 0.105 -0.131 0.000 4.087 0.039
H83 #32 C7 #13 2.739 0.358 0.687 -0.329 0.000 3.599 0.028
H83 #32 C9 #15 2.733 0.370 0.705 -0.334 0.000 3.599 0.028
H83 #32 H71 #27 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022
H83 #32 H73 #29 2.495 0.047 0.181 -0.134 0.000 2.970 0.022
H91 #33 P2 #2 2.946 0.996 1.646 -0.650 0.000 4.087 0.039
H91 #33 N2 #5 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028
H91 #33 C7 #13 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H91 #33 C8 #14 2.757 0.327 0.643 -0.316 0.000 3.599 0.028
H91 #33 H81 #30 2.565 0.019 0.131 -0.112 0.000 2.970 0.022
H91 #33 H83 #32 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022
H92 #34 P2 #2 3.780 -0.026 0.105 -0.130 0.000 4.087 0.039
H92 #34 C7 #13 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H92 #34 C8 #14 2.735 0.366 0.698 -0.332 0.000 3.599 0.028
H92 #34 H72 #28 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022
H92 #34 H73 #29 2.521 0.035 0.160 -0.125 0.000 2.970 0.022
H92 #34 H81 #30 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022
H92 #34 H83 #32 2.512 0.039 0.167 -0.128 0.000 2.970 0.022
H93 #35 P2 #2 3.019 0.740 1.295 -0.555 0.000 4.087 0.039
H93 #35 N1 #3 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028
H93 #35 N2 #5 2.884 0.218 0.481 -0.263 0.000 3.667 0.028
H93 #35 C7 #13 2.772 0.303 0.608 -0.305 0.000 3.599 0.028
H93 #35 C8 #14 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028
H93 #35 H72 #28 2.571 0.017 0.128 -0.110 0.000 2.970 0.022
H93 #35 H73 #29 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022
OPTIMOL-ANALYZE> #
EXITING FROM ANALYZE
OPTIMOL> # recycle
OPTIMOL> # read next
********************************************************************************
New Subject Molecule:
EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2, 981051412
New Structure Name/Conformational Index: FACMIF
RING 1 HAS 3 SUBRINGS
PI PAIR ON SP2-N 3
SUBRING 1 has 4 PI electrons
SUBRING 2 has 0 PI electrons
SUBRING 3 has 2 PI electrons
ELECTROSTATIC interactions currently use a CONSTANT dielectric model
The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000
OPTIMOL> # list
ENTER A LIST SUBCOMMAND OR "HELP"
OPTIMOL-LIST> # symb
ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL
P1 #1 P O1 #2 O=CN N1 #3 NC=O N2 #4 N=C
C1 #5 C=ON C2 #6 CR C3 #7 C=N C4 #8 CR
C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR
C9 #13 C=C C10 #14 C=C H21 #15 HC H22 #16 HC
H23 #17 HC H41 #18 HC H42 #19 HC H43 #20 HC
H5 #21 HC H6 #22 HC H71 #23 HC H72 #24 HC
H8 #25 HC H9 #26 HC H10 #27 HC
OPTIMOL-LIST> # ty
ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE
P1 #1 26 O1 #2 7 N1 #3 10 N2 #4 9
C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1
C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1
C9 #13 2 C10 #14 2 H21 #15 5 H22 #16 5
H23 #17 5 H41 #18 5 H42 #19 5 H43 #20 5
H5 #21 5 H6 #22 5 H71 #23 5 H72 #24 5
H8 #25 5 H9 #26 5 H10 #27 5
OPTIMOL-LIST> # fchar
ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE
P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000
C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000
C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000
C9 #13 0.000 C10 #14 0.000 H21 #15 0.000 H22 #16 0.000
H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000
H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H9 #26 0.000 H10 #27 0.000
OPTIMOL-LIST> # char
ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE
P1 #1 -0.232 O1 #2 -0.570 N1 #3 -0.100 N2 #4 -0.512
C1 #5 0.569 C2 #6 0.061 C3 #7 0.328 C4 #8 0.061
C5 #9 0.228 C6 #10 0.138 C7 #11 0.000 C8 #12 0.305
C9 #13 -0.288 C10 #14 -0.288 H21 #15 0.000 H22 #16 0.000
H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000
H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000
H8 #25 0.000 H9 #26 0.150 H10 #27 0.150
OPTIMOL-LIST> #
EXITING FROM LIST
OPTIMOL> # energy gradient
Total ENERGY (Kcal) 76.52256
Bond Stretching 6.25299
Angle Bending 32.28427
Out-of-Plane Bending 0.04992
Stretch-Bend -7.26181
Bond Torsion
Rotatable Bonds 1.79891
Ring Bonds -2.51122
Total Torsion -0.71231
Nonbonded
vdW Repulsion 41.73531
vdW Attraction -25.10689
Net vdW 16.62842
Electrostatic 29.28108
RMS gradient = 2.52E-02 Kcal/A
OPTIMOL> # analyze
ENTER AN ANALYZE SUBCOMMAND OR "HELP"
OPTIMOL-ANALYZE> # bonds
B O N D S T R E T C H I N G
------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE
I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT
----------------------------------------------------------------------------------------
P1 #1 N1 #3 26 10 0 1.759 1.727 0.032 0.248 3.651
P1 #1 C5 #9 26 1 0 1.957 1.830 0.127 2.539 2.790
P1 #1 C8 #12 26 1 0 1.876 1.830 0.046 0.390 2.790
O1 #2 C1 #5 7 3 0 1.233 1.222 0.011 0.109 12.950
N1 #3 N2 #4 10 9 0 1.387 1.347 0.040 0.487 4.480
N1 #3 C1 #5 10 3 0 1.396 1.369 0.027 0.298 5.829
N2 #4 C3 #7 9 3 0 1.305 1.290 0.015 0.154 10.077
C1 #5 C2 #6 3 1 0 1.510 1.492 0.018 0.093 4.190
C2 #6 H21 #15 1 5 0 1.093 1.093 0.000 0.000 4.766
C2 #6 H22 #16 1 5 0 1.094 1.093 0.001 0.000 4.766
C2 #6 H23 #17 1 5 0 1.093 1.093 0.000 0.000 4.766
C3 #7 C4 #8 3 1 0 1.498 1.492 0.006 0.011 4.190
C3 #7 C5 #9 3 1 0 1.525 1.492 0.033 0.307 4.190
C4 #8 H41 #18 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #8 H42 #19 1 5 0 1.093 1.093 0.000 0.000 4.766
C4 #8 H43 #20 1 5 0 1.093 1.093 0.000 0.000 4.766
C5 #9 C6 #10 1 1 0 1.548 1.508 0.040 0.462 4.258
C5 #9 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766
C6 #10 C7 #11 1 1 0 1.539 1.508 0.031 0.277 4.258
C6 #10 C10 #14 1 2 0 1.514 1.482 0.032 0.315 4.539
C6 #10 H6 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766
C7 #11 C8 #12 1 1 0 1.530 1.508 0.022 0.146 4.258
C7 #11 H71 #23 1 5 0 1.094 1.093 0.001 0.001 4.766
C7 #11 H72 #24 1 5 0 1.099 1.093 0.006 0.012 4.766
C8 #12 C9 #13 1 2 0 1.512 1.482 0.030 0.283 4.539
C8 #12 H8 #25 1 5 0 1.090 1.093 -0.003 0.004 4.766
C9 #13 C10 #14 2 2 0 1.346 1.333 0.013 0.112 9.505
C9 #13 H9 #26 2 5 0 1.082 1.083 -0.001 0.001 5.170
C10 #14 H10 #27 2 5 0 1.080 1.083 -0.003 0.004 5.170
TOTAL BOND STRAIN ENERGY = 6.2530
OPTIMOL-ANALYZE> # angles
A N G L E B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE
I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT
-------------------------------------------------------------------------------------------------
N1 P1 #1 C5 10 26 1 0 88.379 102.175 -13.796 5.100 1.115
N1 P1 #1 C8 10 26 1 0 104.247 102.175 2.072 0.103 1.115
C5 P1 #1 C8 1 26 1 0 89.187 98.054 -8.867 1.986 1.085
P1 N1 #3 N2 26 10 9 0 117.020 123.206 -6.186 0.741 0.847
P1 N1 #3 C1 26 10 3 0 121.638 117.912 3.726 0.251 0.848
N2 N1 #3 C1 9 10 3 0 121.324 116.443 4.881 0.592 1.174
N1 N2 #4 C3 10 9 3 0 112.406 109.548 2.858 0.240 1.365
O1 C1 #5 N1 7 3 10 0 125.016 127.152 -2.136 0.092 0.907
O1 C1 #5 C2 7 3 1 0 120.394 124.410 -4.016 0.341 0.938
N1 C1 #5 C2 10 3 1 0 114.583 112.735 1.848 0.073 0.984
C1 C2 #6 H21 3 1 5 0 110.077 108.385 1.692 0.040 0.650
C1 C2 #6 H22 3 1 5 0 109.375 108.385 0.990 0.014 0.650
C1 C2 #6 H23 3 1 5 0 110.298 108.385 1.913 0.051 0.650
H21 C2 #6 H22 5 1 5 0 108.477 108.836 -0.359 0.001 0.516
H21 C2 #6 H23 5 1 5 0 110.376 108.836 1.540 0.027 0.516
H22 C2 #6 H23 5 1 5 0 108.189 108.836 -0.647 0.005 0.516
N2 C3 #7 C4 9 3 1 0 120.959 119.788 1.171 0.029 0.978
N2 C3 #7 C5 9 3 1 0 119.864 119.788 0.076 0.000 0.978
C4 C3 #7 C5 1 3 1 0 119.153 118.016 1.137 0.032 1.151
C3 C4 #8 H41 3 1 5 0 109.384 108.385 0.999 0.014 0.650
C3 C4 #8 H42 3 1 5 0 110.494 108.385 2.109 0.062 0.650
C3 C4 #8 H43 3 1 5 0 109.424 108.385 1.039 0.015 0.650
H41 C4 #8 H42 5 1 5 0 109.133 108.836 0.297 0.001 0.516
H41 C4 #8 H43 5 1 5 0 109.223 108.836 0.387 0.002 0.516
H42 C4 #8 H43 5 1 5 0 109.163 108.836 0.327 0.001 0.516
P1 C5 #9 C3 26 1 3 0 101.516 116.555 -15.039 4.065 0.742
P1 C5 #9 C6 26 1 1 0 102.903 109.879 -6.976 0.932 0.833
P1 C5 #9 H5 26 1 5 0 110.538 111.172 -0.634 0.004 0.466
C3 C5 #9 C6 3 1 1 0 113.807 107.517 6.290 0.644 0.777
C3 C5 #9 H5 3 1 5 0 111.782 108.385 3.397 0.161 0.650
C6 C5 #9 H5 1 1 5 0 114.993 110.549 4.444 0.267 0.636
C5 C6 #10 C7 1 1 1 0 106.515 109.608 -3.093 0.182 0.851
C5 C6 #10 C10 1 1 2 0 108.299 109.445 -1.146 0.021 0.736
C5 C6 #10 H6 1 1 5 0 114.840 110.549 4.291 0.249 0.636
C7 C6 #10 C10 1 1 2 0 98.875 109.445 -10.570 1.936 0.736
C7 C6 #10 H6 1 1 5 0 113.087 110.549 2.538 0.088 0.636
C10 C6 #10 H6 2 1 5 0 113.836 110.292 3.544 0.170 0.632
C6 C7 #11 C8 1 1 1 0 97.772 109.608 -11.836 2.830 0.851
C6 C7 #11 H71 1 1 5 0 113.891 110.549 3.342 0.152 0.636
C6 C7 #11 H72 1 1 5 0 111.730 110.549 1.181 0.019 0.636
C8 C7 #11 H71 1 1 5 0 114.332 110.549 3.783 0.194 0.636
C8 C7 #11 H72 1 1 5 0 111.679 110.549 1.130 0.018 0.636
H71 C7 #11 H72 5 1 5 0 107.369 108.836 -1.467 0.025 0.516
P1 C8 #12 C7 26 1 1 0 105.827 109.879 -4.052 0.308 0.833
P1 C8 #12 C9 26 1 2 0 99.079 99.065 0.014 0.000 1.029
P1 C8 #12 H8 26 1 5 0 118.147 111.172 6.975 0.473 0.466
C7 C8 #12 C9 1 1 2 0 99.148 109.445 -10.297 1.834 0.736
C7 C8 #12 H8 1 1 5 0 115.993 110.549 5.444 0.398 0.636
C9 C8 #12 H8 2 1 5 0 115.766 110.292 5.474 0.399 0.632
C8 C9 #13 C10 1 2 2 0 109.899 122.141 -12.242 2.396 0.672
C8 C9 #13 H9 1 2 5 0 124.271 120.108 4.163 0.165 0.446
C10 C9 #13 H9 2 2 5 0 125.820 121.004 4.816 0.263 0.535
C6 C10 #14 C9 1 2 2 0 107.233 122.141 -14.908 3.615 0.672
C6 C10 #14 H10 1 2 5 0 126.089 120.108 5.981 0.335 0.446
C9 C10 #14 H10 2 2 5 0 126.384 121.004 5.380 0.327 0.535
TOTAL ANGLE STRAIN ENERGY = 32.2843
OPTIMOL-ANALYZE> # strbnd
S T R E T C H B E N D I N G
-------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON
I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J
-------------------------------------------------------------------------------------------------
N1 P1 #1 C5 10 26 1 0 88.379 -13.796 0.032 -0.329 0.300
C5 P1 #1 N1 1 26 10 0 88.379 -13.796 0.127 -1.321 0.300
N1 P1 #1 C8 10 26 1 0 104.247 2.072 0.032 0.049 0.300
C8 P1 #1 N1 1 26 10 0 104.247 2.072 0.046 0.072 0.300
C5 P1 #1 C8 1 26 1 0 89.187 -8.867 0.127 -0.849 0.300
C8 P1 #1 C5 1 26 1 0 89.187 -8.867 0.046 -0.308 0.300
P1 N1 #3 N2 26 10 9 0 117.020 -6.186 0.032 -0.246 0.500
N2 N1 #3 P1 9 10 26 0 117.020 -6.186 0.040 -0.189 0.300
P1 N1 #3 C1 26 10 3 0 121.638 3.726 0.032 0.148 0.500
C1 N1 #3 P1 3 10 26 0 121.638 3.726 0.027 0.077 0.300
N2 N1 #3 C1 9 10 3 0 121.324 4.881 0.040 0.149 0.300
C1 N1 #3 N2 3 10 9 0 121.324 4.881 0.027 0.101 0.300
N1 N2 #4 C3 10 9 3 0 112.406 2.858 0.040 0.087 0.300
C3 N2 #4 N1 3 9 10 0 112.406 2.858 0.015 0.032 0.300
O1 C1 #5 N1 7 3 10 0 125.016 -2.136 0.011 -0.045 0.771
N1 C1 #5 O1 10 3 7 0 125.016 -2.136 0.027 -0.052 0.353
O1 C1 #5 C2 7 3 1 0 120.394 -4.016 0.011 -0.094 0.856
C2 C1 #5 O1 1 3 7 0 120.394 -4.016 0.018 -0.028 0.154
N1 C1 #5 C2 10 3 1 0 114.583 1.848 0.027 0.093 0.732
C2 C1 #5 N1 1 3 10 0 114.583 1.848 0.018 0.018 0.223
C1 C2 #6 H21 3 1 5 0 110.077 1.692 0.018 0.012 0.157
H21 C2 #6 C1 5 1 3 0 110.077 1.692 0.000 0.000 0.115
C1 C2 #6 H22 3 1 5 0 109.375 0.990 0.018 0.007 0.157
H22 C2 #6 C1 5 1 3 0 109.375 0.990 0.001 0.000 0.115
C1 C2 #6 H23 3 1 5 0 110.298 1.913 0.018 0.013 0.157
H23 C2 #6 C1 5 1 3 0 110.298 1.913 0.000 0.000 0.115
H21 C2 #6 H22 5 1 5 0 108.477 -0.359 0.000 0.000 0.115
H22 C2 #6 H21 5 1 5 0 108.477 -0.359 0.001 0.000 0.115
H21 C2 #6 H23 5 1 5 0 110.376 1.540 0.000 0.000 0.115
H23 C2 #6 H21 5 1 5 0 110.376 1.540 0.000 0.000 0.115
H22 C2 #6 H23 5 1 5 0 108.189 -0.647 0.001 0.000 0.115
H23 C2 #6 H22 5 1 5 0 108.189 -0.647 0.000 0.000 0.115
N2 C3 #7 C4 9 3 1 0 120.959 1.171 0.015 0.013 0.300
C4 C3 #7 N2 1 3 9 0 120.959 1.171 0.006 0.005 0.300
N2 C3 #7 C5 9 3 1 0 119.864 0.076 0.015 0.001 0.300
C5 C3 #7 N2 1 3 9 0 119.864 0.076 0.033 0.002 0.300
C4 C3 #7 C5 1 3 1 0 119.153 1.137 0.006 0.006 0.358
C5 C3 #7 C4 1 3 1 0 119.153 1.137 0.033 0.034 0.358
C3 C4 #8 H41 3 1 5 0 109.384 0.999 0.006 0.002 0.157
H41 C4 #8 C3 5 1 3 0 109.384 0.999 0.000 0.000 0.115
C3 C4 #8 H42 3 1 5 0 110.494 2.109 0.006 0.005 0.157
H42 C4 #8 C3 5 1 3 0 110.494 2.109 0.000 0.000 0.115
C3 C4 #8 H43 3 1 5 0 109.424 1.039 0.006 0.002 0.157
H43 C4 #8 C3 5 1 3 0 109.424 1.039 0.000 0.000 0.115
H41 C4 #8 H42 5 1 5 0 109.133 0.297 0.000 0.000 0.115
H42 C4 #8 H41 5 1 5 0 109.133 0.297 0.000 0.000 0.115
H41 C4 #8 H43 5 1 5 0 109.223 0.387 0.000 0.000 0.115
H43 C4 #8 H41 5 1 5 0 109.223 0.387 0.000 0.000 0.115
H42 C4 #8 H43 5 1 5 0 109.163 0.327 0.000 0.000 0.115
H43 C4 #8 H42 5 1 5 0 109.163 0.327 0.000 0.000 0.115
P1 C5 #9 C3 26 1 3 0 101.516 -15.039 0.127 -2.400 0.500
C3 C5 #9 P1 3 1 26 0 101.516 -15.039 0.033 -0.374 0.300
P1 C5 #9 C6 26 1 1 0 102.903 -6.976 0.127 -1.113 0.500
C6 C5 #9 P1 1 1 26 0 102.903 -6.976 0.040 -0.213 0.300
P1 C5 #9 H5 26 1 5 0 110.538 -0.634 0.127 -0.071 0.350
H5 C5 #9 P1 5 1 26 0 110.538 -0.634 0.000 0.000 0.050
C3 C5 #9 C6 3 1 1 0 113.807 6.290 0.033 0.048 0.092
C6 C5 #9 C3 1 1 3 0 113.807 6.290 0.040 0.135 0.211
C3 C5 #9 H5 3 1 5 0 111.782 3.397 0.033 0.044 0.157
H5 C5 #9 C3 5 1 3 0 111.782 3.397 0.000 0.000 0.115
C6 C5 #9 H5 1 1 5 0 114.993 4.444 0.040 0.102 0.227
H5 C5 #9 C6 5 1 1 0 114.993 4.444 0.000 0.000 0.070
C5 C6 #10 C7 1 1 1 0 106.515 -3.093 0.040 -0.065 0.206
C7 C6 #10 C5 1 1 1 0 106.515 -3.093 0.031 -0.050 0.206
C5 C6 #10 C10 1 1 2 0 108.299 -1.146 0.040 -0.016 0.136
C10 C6 #10 C5 2 1 1 0 108.299 -1.146 0.032 -0.018 0.197
C5 C6 #10 H6 1 1 5 0 114.840 4.291 0.040 0.099 0.227
H6 C6 #10 C5 5 1 1 0 114.840 4.291 -0.001 -0.001 0.070
C7 C6 #10 C10 1 1 2 0 98.875 -10.570 0.031 -0.112 0.136
C10 C6 #10 C7 2 1 1 0 98.875 -10.570 0.032 -0.168 0.197
C7 C6 #10 H6 1 1 5 0 113.087 2.538 0.031 0.045 0.227
H6 C6 #10 C7 5 1 1 0 113.087 2.538 -0.001 0.000 0.070
C10 C6 #10 H6 2 1 5 0 113.836 3.544 0.032 0.067 0.234
H6 C6 #10 C10 5 1 2 0 113.836 3.544 -0.001 -0.001 0.088
C6 C7 #11 C8 1 1 1 0 97.772 -11.836 0.031 -0.190 0.206
C8 C7 #11 C6 1 1 1 0 97.772 -11.836 0.022 -0.137 0.206
C6 C7 #11 H71 1 1 5 0 113.891 3.342 0.031 0.059 0.227
H71 C7 #11 C6 5 1 1 0 113.891 3.342 0.001 0.001 0.070
C6 C7 #11 H72 1 1 5 0 111.730 1.181 0.031 0.021 0.227
H72 C7 #11 C6 5 1 1 0 111.730 1.181 0.006 0.001 0.070
C8 C7 #11 H71 1 1 5 0 114.332 3.783 0.022 0.048 0.227
H71 C7 #11 C8 5 1 1 0 114.332 3.783 0.001 0.001 0.070
C8 C7 #11 H72 1 1 5 0 111.679 1.130 0.022 0.014 0.227
H72 C7 #11 C8 5 1 1 0 111.679 1.130 0.006 0.001 0.070
H71 C7 #11 H72 5 1 5 0 107.369 -1.467 0.001 -0.001 0.115
H72 C7 #11 H71 5 1 5 0 107.369 -1.467 0.006 -0.003 0.115
P1 C8 #12 C7 26 1 1 0 105.827 -4.052 0.046 -0.235 0.500
C7 C8 #12 P1 1 1 26 0 105.827 -4.052 0.022 -0.068 0.300
P1 C8 #12 C9 26 1 2 0 99.079 0.014 0.046 0.001 0.500
C9 C8 #12 P1 2 1 26 0 99.079 0.014 0.030 0.000 0.300
P1 C8 #12 H8 26 1 5 0 118.147 6.975 0.046 0.283 0.350
H8 C8 #12 P1 5 1 26 0 118.147 6.975 -0.003 -0.003 0.050
C7 C8 #12 C9 1 1 2 0 99.148 -10.297 0.022 -0.079 0.136
C9 C8 #12 C7 2 1 1 0 99.148 -10.297 0.030 -0.155 0.197
C7 C8 #12 H8 1 1 5 0 115.993 5.444 0.022 0.069 0.227
H8 C8 #12 C7 5 1 1 0 115.993 5.444 -0.003 -0.003 0.070
C9 C8 #12 H8 2 1 5 0 115.766 5.474 0.030 0.098 0.234
H8 C8 #12 C9 5 1 2 0 115.766 5.474 -0.003 -0.004 0.088
C8 C9 #13 C10 1 2 2 0 109.899 -12.242 0.030 -0.189 0.203
C10 C9 #13 C8 2 2 1 0 109.899 -12.242 0.013 -0.082 0.207
C8 C9 #13 H9 1 2 5 0 124.271 4.163 0.030 0.068 0.215
H9 C9 #13 C8 5 2 1 0 124.271 4.163 -0.001 -0.002 0.128
C10 C9 #13 H9 2 2 5 0 125.820 4.816 0.013 0.032 0.207
H9 C9 #13 C10 5 2 2 0 125.820 4.816 -0.001 -0.003 0.157
C6 C10 #14 C9 1 2 2 0 107.233 -14.908 0.032 -0.244 0.203
C9 C10 #14 C6 2 2 1 0 107.233 -14.908 0.013 -0.100 0.207
C6 C10 #14 H10 1 2 5 0 126.089 5.981 0.032 0.104 0.215
H10 C10 #14 C6 5 2 1 0 126.089 5.981 -0.003 -0.006 0.128
C9 C10 #14 H10 2 2 5 0 126.384 5.380 0.013 0.036 0.207
H10 C10 #14 C9 5 2 2 0 126.384 5.380 -0.003 -0.007 0.157
TOTAL STRETCH-BEND STRAIN ENERGY = -7.2618
OPTIMOL-ANALYZE> # out
O U T - O F - P L A N E B E N D I N G
WILSON
-----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE
I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT
--------------------------------------------------------------------------------
N1 P1 C5 C8 #12 10 26 1 1 75.700 0.000 0.000
N1 P1 C8 C5 #9 10 26 1 1 -87.953 0.000 0.000
C5 P1 C8 N1 #3 1 26 1 10 75.633 0.000 0.000
P1 N1 N2 C1 #5 26 10 9 3 -1.323 -0.001 -0.020
P1 N1 C1 N2 #4 26 10 3 9 1.384 -0.001 -0.020
N2 N1 C1 P1 #1 9 10 3 26 -1.379 -0.001 -0.020
O1 C1 N1 C2 #6 7 3 10 1 -0.891 0.002 0.129
O1 C1 C2 N1 #3 7 3 1 10 0.846 0.002 0.129
N1 C1 C2 O1 #2 10 3 1 7 -0.802 0.002 0.129
N2 C3 C4 C5 #9 9 3 1 1 1.566 0.007 0.130
N2 C3 C5 C4 #8 9 3 1 1 -1.548 0.007 0.130
C4 C3 C5 N2 #4 1 3 1 9 1.537 0.007 0.130
C8 C9 C10 H9 #26 1 2 2 5 0.894 0.000 0.013
C8 C9 H9 C10 #14 1 2 5 2 -1.017 0.000 0.013
C10 C9 H9 C8 #12 2 2 5 1 1.037 0.000 0.013
C6 C10 C9 H10 #27 1 2 2 5 4.790 0.007 0.013
C6 C10 H10 C9 #13 1 2 5 2 -5.664 0.009 0.013
C9 C10 H10 C6 #10 2 2 5 1 5.685 0.009 0.013
TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0499
OPTIMOL-ANALYZE> # torsion
T O R S I O N A L
--------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS--
I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3
------------------------------------------------------------------------------------------------------
P1 N1 #3 N2 #4 C3 26 10 9 3 0 5.066 0.047 0.000 6.000 0.000
P1 N1 #3 C1 #5 O1 26 10 3 7 0 -2.586 0.012 0.000 6.000 0.000
P1 N1 #3 C1 #5 C2 26 10 3 1 0 178.394 0.005 0.000 6.000 0.000
P1 C5 #9 C3 #7 N2 26 1 3 9 5 -7.347 0.000 0.000 0.000 0.000
P1 C5 #9 C3 #7 C4 26 1 3 1 0 174.426 0.012 0.000 0.000 0.550
P1 C5 #9 C6 #10 C7 26 1 1 1 5 40.845 0.180 0.200 -0.800 1.500
P1 C5 #9 C6 #10 C10 26 1 1 2 0 -64.673 0.004 0.000 0.000 0.300
P1 C5 #9 C6 #10 H6 26 1 1 5 0 166.857 0.034 0.000 0.000 0.300
P1 C8 #12 C7 #11 C6 26 1 1 1 5 56.159 -0.381 0.200 -0.800 1.500
P1 C8 #12 C7 #11 H71 26 1 1 5 0 -64.526 0.004 0.000 0.000 0.300
P1 C8 #12 C7 #11 H72 26 1 1 5 0 173.312 0.009 0.000 0.000 0.300
P1 C8 #12 C9 #13 C10 26 1 2 2 0 -80.719 -0.173 0.000 0.000 -0.650
P1 C8 #12 C9 #13 H9 26 1 2 5 0 100.363 0.000 0.000 0.000 0.000
O1 C1 #5 N1 #3 N2 7 3 10 9 0 175.794 0.032 0.000 6.000 0.000
O1 C1 #5 C2 #6 H21 7 3 1 5 0 -115.019 -0.662 0.659 -1.407 0.308
O1 C1 #5 C2 #6 H22 7 3 1 5 0 4.074 0.956 0.659 -1.407 0.308
O1 C1 #5 C2 #6 H23 7 3 1 5 0 122.946 -0.534 0.659 -1.407 0.308
N1 P1 #1 C5 #9 C3 10 26 1 3 5 7.614 0.361 0.000 0.000 0.376
N1 P1 #1 C5 #9 C6 10 26 1 1 0 -110.375 0.422 0.000 0.000 0.450
N1 P1 #1 C5 #9 H5 10 26 1 5 0 126.347 0.438 0.000 0.000 0.450
N1 P1 #1 C8 #12 C7 10 26 1 1 0 58.512 0.001 0.000 0.000 0.450
N1 P1 #1 C8 #12 C9 10 26 1 2 0 160.790 0.105 0.000 0.000 0.450
N1 P1 #1 C8 #12 H8 10 26 1 5 0 -73.424 0.053 0.000 0.000 0.450
N1 N2 #4 C3 #7 C4 10 9 3 1 0 -179.462 0.001 0.000 16.000 0.000
N1 N2 #4 C3 #7 C5 10 9 3 1 5 2.343 0.020 0.000 12.000 0.000
N1 C1 #5 C2 #6 H21 10 3 1 5 0 64.051 0.265 -0.412 0.693 0.087
N1 C1 #5 C2 #6 H22 10 3 1 5 0 -176.856 0.002 -0.412 0.693 0.087
N1 C1 #5 C2 #6 H23 10 3 1 5 0 -57.984 0.183 -0.412 0.693 0.087
N2 N1 #3 P1 #1 C5 9 10 26 1 5 -7.841 0.000 0.000 0.000 0.000
N2 N1 #3 P1 #1 C8 9 10 26 1 0 -96.590 0.000 0.000 0.000 0.000
N2 N1 #3 C1 #5 C2 9 10 3 1 0 -3.226 0.019 0.000 6.000 0.000
N2 C3 #7 C4 #8 H41 9 3 1 5 0 -111.371 0.632 0.000 0.400 0.300
N2 C3 #7 C4 #8 H42 9 3 1 5 0 8.790 0.294 0.000 0.400 0.300
N2 C3 #7 C4 #8 H43 9 3 1 5 0 129.014 0.525 0.000 0.400 0.300
N2 C3 #7 C5 #9 C6 9 3 1 1 0 102.468 0.622 0.000 0.400 0.300
N2 C3 #7 C5 #9 H5 9 3 1 5 0 -125.184 0.562 0.000 0.400 0.300
C1 N1 #3 P1 #1 C5 3 10 26 1 0 170.606 0.000 0.000 0.000 0.000
C1 N1 #3 P1 #1 C8 3 10 26 1 0 81.857 0.000 0.000 0.000 0.000
C1 N1 #3 N2 #4 C3 3 10 9 3 0 -173.385 0.080 0.000 6.000 0.000
C3 C5 #9 P1 #1 C8 3 1 26 1 0 111.891 0.430 0.000 0.000 0.450
C3 C5 #9 C6 #10 C7 3 1 1 1 0 -68.117 -0.083 0.066 -0.156 0.143
C3 C5 #9 C6 #10 C10 3 1 1 2 0 -173.634 0.008 0.000 0.000 0.300
C3 C5 #9 C6 #10 H6 3 1 1 5 0 57.895 -0.154 -0.256 0.058 0.000
C4 C3 #7 C5 #9 C6 1 3 1 1 0 -75.759 0.318 0.103 0.177 0.545
C4 C3 #7 C5 #9 H5 1 3 1 5 0 56.588 0.007 -0.073 0.085 0.531
C5 P1 #1 C8 #12 C7 1 26 1 1 5 -29.609 0.192 0.000 0.000 0.376
C5 P1 #1 C8 #12 C9 1 26 1 2 0 72.669 0.048 0.000 0.000 0.450
C5 P1 #1 C8 #12 H8 1 26 1 5 0 -161.546 0.097 0.000 0.000 0.450
C5 C3 #7 C4 #8 H41 1 3 1 5 0 66.836 0.038 -0.073 0.085 0.531
C5 C3 #7 C4 #8 H42 1 3 1 5 0 -173.003 0.019 -0.073 0.085 0.531
C5 C3 #7 C4 #8 H43 1 3 1 5 0 -52.779 0.014 -0.073 0.085 0.531
C5 C6 #10 C7 #11 C8 1 1 1 1 5 -63.108 -0.323 0.144 -0.547 1.126
C5 C6 #10 C7 #11 H71 1 1 1 5 0 57.907 0.038 0.639 -0.630 0.264
C5 C6 #10 C7 #11 H72 1 1 1 5 0 179.778 0.000 0.639 -0.630 0.264
C5 C6 #10 C10 #14 C9 1 1 2 2 0 76.306 -0.155 -0.494 0.274 -0.630
C5 C6 #10 C10 #14 H10 1 1 2 5 0 -97.763 0.282 0.075 0.000 0.358
C6 C5 #9 P1 #1 C8 1 1 26 1 5 -6.098 0.366 0.000 0.000 0.376
C6 C7 #11 C8 #12 C9 1 1 1 2 5 -46.068 -0.055 0.200 -0.800 1.500
C6 C7 #11 C8 #12 H8 1 1 1 5 0 -170.705 0.003 0.639 -0.630 0.264
C6 C10 #14 C9 #13 C8 1 2 2 1 5 4.770 0.083 0.000 12.000 0.000
C6 C10 #14 C9 #13 H9 1 2 2 5 0 -176.332 0.049 0.000 12.000 0.000
C7 C6 #10 C5 #9 H5 1 1 1 5 0 161.102 0.011 0.639 -0.630 0.264
C7 C6 #10 C10 #14 C9 1 1 2 2 5 -34.467 -0.250 0.000 0.000 -0.650
C7 C6 #10 C10 #14 H10 1 1 2 5 0 151.464 0.170 0.075 0.000 0.358
C7 C8 #12 C9 #13 C10 1 1 2 2 5 27.069 -0.375 0.000 0.000 -0.650
C7 C8 #12 C9 #13 H9 1 1 2 5 0 -151.849 0.166 0.075 0.000 0.358
C8 P1 #1 C5 #9 H5 1 26 1 5 0 -129.375 0.423 0.000 0.000 0.450
C8 C7 #11 C6 #10 C10 1 1 1 2 5 49.086 -0.172 0.200 -0.800 1.500
C8 C7 #11 C6 #10 H6 1 1 1 5 0 169.829 0.004 0.639 -0.630 0.264
C8 C9 #13 C10 #14 H10 1 2 2 5 0 178.817 0.005 0.000 12.000 0.000
C9 C8 #12 C7 #11 H71 2 1 1 5 0 -166.753 -0.001 0.321 -0.411 0.144
C9 C8 #12 C7 #11 H72 2 1 1 5 0 71.085 -0.143 0.321 -0.411 0.144
C9 C10 #14 C6 #10 H6 2 2 1 5 0 -154.658 -0.254 0.501 -0.410 -0.535
C10 C6 #10 C5 #9 H5 2 1 1 5 0 55.585 -0.027 0.321 -0.411 0.144
C10 C6 #10 C7 #11 H71 2 1 1 5 0 170.101 0.000 0.321 -0.411 0.144
C10 C6 #10 C7 #11 H72 2 1 1 5 0 -68.027 -0.127 0.321 -0.411 0.144
C10 C9 #13 C8 #12 H8 2 2 1 5 0 151.865 -0.303 0.501 -0.410 -0.535
H5 C5 #9 C6 #10 H6 5 1 1 5 0 -72.886 -1.048 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H71 5 1 1 5 0 -69.156 -1.000 0.284 -1.386 0.314
H6 C6 #10 C7 #11 H72 5 1 1 5 0 52.715 -0.638 0.284 -1.386 0.314
H6 C6 #10 C10 #14 H10 5 1 2 5 0 31.273 -0.449 -0.523 -0.228 0.208
H71 C7 #11 C8 #12 H8 5 1 1 5 0 68.611 -0.992 0.284 -1.386 0.314
H72 C7 #11 C8 #12 H8 5 1 1 5 0 -53.552 -0.662 0.284 -1.386 0.314
H8 C8 #12 C9 #13 H9 5 1 2 5 0 -27.053 -0.422 -0.523 -0.228 0.208
H9 C9 #13 C10 #14 H10 5 2 2 5 0 -2.286 0.019 0.000 12.000 0.000
TOTAL TORSION STRAIN ENERGY = -0.7123
OPTIMOL-ANALYZE> # b-intra
Enter VDW REPULSION threshold for close contacts ( |
